Aglaé TABOT

renumbering portions of 3D structures with the index_chain


Former-commit-id: 10107a08
......@@ -261,7 +261,8 @@ class Chain:
# renumber this structure (portion of the original) with the index_chain and save it in a cif file
t=pdb.Structure.Structure(new_s.get_id())
model=new_s[0]
#model=new_s[0]
for model in new_s:
new_model_t=pdb.Model.Model(model.get_id())
for chain in model:
nums=df[["index_chain", "old_nt_resnum", "nt_name"]]
......@@ -283,7 +284,7 @@ class Chain:
resseq=int(resseq)
index_chain=nums.at[i, "index_chain"]
nt=nums.at[i, "nt_name"]
if nt == 'A' or nt == 'G' or nt == 'C' or nt == 'U':
if nt == 'A' or nt == 'G' or nt == 'C' or nt == 'U' or nt in ['DG', 'DU', 'DC', 'DA', 'DI', 'DT' ] or nt == 'N' or nt == 'I' :
res=chain[(' ', resseq, icode_res)]
else : #modified nucleotides (e.g. chain 5l4o_1_A)
het='H_' + nt
......
......@@ -1710,480 +1710,25 @@
6pmi_1_3
6pmj_1_3
5hjz_1_C
6vff_1_D+6VFF
5lr4_1_A+5LR4
3j0o_1_E+3J0O
6z8k_1_P+6Z8K
5kvj_1_A+5KVJ
3lrr_1_C+3LRR
4b3r_1_Z+4B3R
1yzd_1_A+1YZD
7dco_1_H+7DCO
2gjw_1_I+2GJW
7bv2_1_T+7BV2
6nd4_1_0+6ND4
3r1e_1_A+3R1E
5hnj_1_A+5HNJ
6sgc_1_54+6SGC
2uxc_1_X+2UXC
2g3s_1_I+2G3S
6bu9_1_B+6BU9
205d_1_A+205D
1n32_1_Y+1N32
6s8b_1_V+6S8B
4wta_1_T+4WTA
1i9x_1_A+1I9X
5xy3_1_1+5XY3
7nun_1_C
7l1f_1_T+7L1F
3p59_1_E+3P59
5e3h_1_B+5E3H
5m3h_1_V+5M3H
5tbw_1_1+5TBW
3nl0_1_B+3NL0
6qdv_1_2+6QDV
7ctt_1_T+7CTT
5f8j_1_B+5F8J
3bbm_1_B+3BBM
4wtm_1_T+4WTM
6hct_1_A+6HCT
1kd4_1_A+1KD4
6swa_1_Q+6SWA
1qc0_1_C+1QC0
6zmi_1_L5+6ZMI
2p7e_1_D+2P7E
2uxb_1_Y+2UXB
4v8p_1_D1+4V8P
6wb0_1_D+6WB0
1yyw_1_I+1YYW
4jab_1_A+4JAB
439d_1_A+439D
3bnr_1_C+3BNR
6yyt_1_P+6YYT
5c9h_1_C+5C9H
7jqq_1_O
3fte_1_C+3FTE
2zi0_1_C+2ZI0
7nuq_1_C
4k31_1_B+4K31
6mpi_1_X+6MPI
7jl1_1_X+7JL1
3dh3_1_F+3DH3
6ifk_1_N+6IFK
4wtd_1_T+4WTD
7cyq_1_J+7CYQ
1rpu_1_C+1RPU
3c3z_1_A+3C3Z
6lqp_1_SA+6LQP
3jb7_1_T+3JB7
5jbj_1_X+5JBJ
3j0o_1_G+3J0O
3ciy_1_C+3CIY
7ndj_1_C
419d_1_C+419D
6zj3_1_LH+6ZJ3
4p43_1_B+4P43
1yyk_1_C+1YYK
1iha_1_A+1IHA
4v7e_1_AA+4V7E
7jl3_1_X+7JL3
3szx_1_A+3SZX
4wtl_1_T+4WTL
1xnq_1_X+1XNQ
5d8t_1_A+5D8T
4wrt_1_V+4WRT
1z7f_1_B+1Z7F
4e58_1_D+4E58
3l25_1_C+3L25
3vnv_1_T+3VNV
1fuf_1_A+1FUF
5ed2_1_F+5ED2
5y6z_1_B+5Y6Z
5nrl_1_2+5NRL
2gxb_1_E+2GXB
7m4y_1_A
4wtj_1_T+4WTJ
5jxs_1_B+5JXS
2nug_1_E+2NUG
6lsf_1_C+6LSF
3cgp_1_B+3CGP
4qpx_1_P+4QPX
3avy_1_T+3AVY
6hak_1_T+6HAK
6z6b_1_HHH+6Z6B
6o5f_1_D+6O5F
3siv_1_C+3SIV
4z4d_1_B+4Z4D
3td0_1_B+3TD0
5lr5_1_C+5LR5
4kyy_1_A+4KYY
7nrc_1_SM
7nrc_1_SN
7am2_1_R1
7d8c_1_C
7d8c_1_B
359d_1_B+359D
6mkn_1_X+6MKN
246d_1_A+246D
4wte_1_T+4WTE
4u35_1_B+4U35
2v6w_1_A+2V6W
4eya_1_E+4EYA
2e9r_1_A+2E9R
1jzv_1_B+1JZV
3r1c_1_Q+3R1C
5jch_1_U+5JCH
1t0e_1_A+1T0E
4a36_1_R+4A36
3r1d_1_A+3R1D
6jq5_1_B+6JQ5
1t0k_1_D+1T0K
6qct_1_R+6QCT
6z1p_1_AB+6Z1P
7krn_1_T+7KRN
1j9h_1_A+1J9H
3ftf_1_C+3FTF
6b19_1_C+6B19
6v4x_1_Z+6V4X
438d_1_A+438D
6rxu_1_C1+6RXU
1xnr_1_X+1XNR
5ed1_1_C+5ED1
3mei_1_A+3MEI
3htx_1_B+3HTX
4eya_1_G+4EYA
4e48_1_A+4E48
2r1s_1_A+2R1S
6cap_1_W+6CAP
5lr3_1_A+5LR3
5gan_1_V+5GAN
5dhc_1_C+5DHC
3cgr_1_B+3CGR
353d_1_A+353D
6lqs_1_3A+6LQS
6htu_1_D+6HTU
3jb9_1_N+3JB9
6tz2_1_N+6TZ2
6rxx_1_C1+6RXX
4ts2_1_Y+4TS2
4e59_1_A+4E59
1csl_1_B+1CSL
6waz_1_D+6WAZ
4xw0_1_A+4XW0
2oe5_1_B+2OE5
7dvq_1_F+7DVQ
6gkh_1_X+6GKH
2noq_1_D+2NOQ
7k5l_1_R
6ra4_1_L+6RA4
6v9b_1_B+6V9B
6ozo_1_C+6OZO
4gl2_1_C+4GL2
2i91_1_F+2I91
6mdz_1_E+6MDZ
5ay2_1_A+5AY2
1zci_1_A+1ZCI
1nuv_1_E+1NUV
5wnt_1_B+5WNT
6szv_1_R+6SZV
364d_1_C+364D
2oe8_1_B+2OE8
4kq0_1_B+4KQ0
3r1c_1_K+3R1C
2h1m_1_A+2H1M
6z1p_1_BB+6Z1P
5zwo_1_H+5ZWO
6az3_1_1+6AZ3
2et8_1_A+2ET8
1feu_1_C+1FEU
2uxd_1_Y+2UXD
5g4t_1_A+5G4T
3ol9_1_B+3OL9
3adi_1_D+3ADI
7b3d_1_T+7B3D
5dv7_1_A+5DV7
5w0o_1_C+5W0O
2g92_1_A+2G92
6yhs_1_8+6YHS
4j50_1_A+4J50
3pla_1_G+3PLA
1ry1_1_Q+1RY1
2o3x_1_A+2O3X
4x62_1_B+4X62
1nta_1_A+1NTA
1zx7_1_C+1ZX7
6id1_1_H+6ID1
2f8s_1_C+2F8S
472d_1_A+472D
5amr_1_B+5AMR
2pn3_1_A+2PN3
2e9t_1_B+2E9T
3fs0_1_B+3FS0
3j9b_1_K+3J9B
1nuv_1_A+1NUV
1yz9_1_C+1YZ9
4ig8_1_B+4IG8
3s49_1_E+3S49
7krp_1_P+7KRP
1h1k_1_K+1H1K
6ia2_1_A+6IA2
4wtk_1_T+4WTK
4gha_1_I+4GHA
7jju_1_A+7JJU
1duq_1_B+1DUQ
4db2_1_E+4DB2
1mhk_1_L+1MHK
6ozr_1_C+6OZR
4o41_1_C+4O41
6k32_1_T+6K32
6vem_1_A+6VEM
6gvy_1_C+6GVY
3loa_1_B+3LOA
4k0k_1_Y+4K0K
1h1k_1_I+1H1K
4wtc_1_T+4WTC
1ry1_1_O+1RY1
4kz2_1_B+4KZ2
4wzq_1_B+4WZQ
3tzr_1_A+3TZR
3nvk_1_K+3NVK
1g1x_1_J+1G1X
2v7r_1_A+2V7R
1n35_1_C+1N35
6m6s_1_C+6M6S
3vyx_1_B+3VYX
1tfw_1_G+1TFW
1sdr_1_A+1SDR
1yvp_1_C+1YVP
6zj3_1_LC+6ZJ3
5dhb_1_A+5DHB
1ytu_1_E+1YTU
5t5h_1_A+5T5H
435d_1_C+435D
3cgs_1_B+3CGS
4phy_1_A+4PHY
1dqh_1_B+1DQH
5h0r_1_H+5H0R
3kmq_1_B+3KMQ
7b5k_1_X
7d8c_1_C
7m4y_1_V
6hct_1_E+6HCT
6ty9_1_T+6TY9
5ued_1_A+5UED
1qbp_1_A+1QBP
6bgb_1_A+6BGB
6kur_1_V+6KUR
464d_1_A+464D
5l00_1_A+5L00
485d_1_A+485D
4v6w_1_A5+4V6W
422d_1_A+422D
5c45_1_X+5C45
1rna_1_A+1RNA
5xxb_1_1+5XXB
3r1c_1_E+3R1C
4zc7_1_A+4ZC7
5lqo_1_A+5LQO
4v7h_1_B5+4V7H
4gkk_1_X+4GKK
6ogz_1_B+6OGZ
3jxq_1_L+3JXQ
7kjv_1_C+7KJV
6rr7_1_D+6RR7
6xqb_1_F+6XQB
5jaj_1_X+5JAJ
7bzf_1_F+7BZF
5wnp_1_A+5WNP
3avv_1_T+3AVV
2zko_1_C+2ZKO
3avw_1_T+3AVW
1kd5_1_A+1KD5
1zh5_1_C+1ZH5
2val_1_A+2VAL
1dqf_1_B+1DQF
7b9v_1_2+7B9V
1icg_1_A+1ICG
4k4s_1_B+4K4S
4fvu_1_B+4FVU
3h5x_1_T+3H5X
4ngf_1_G+4NGF
3nmu_1_E+3NMU
2a0p_1_A+2A0P
1d4r_1_B+1D4R
4rwn_1_B+4RWN
3j7q_1_5+3J7Q
4mcf_1_B+4MCF
3avx_1_T+3AVX
7bg6_1_C
4gv6_1_C+4GV6
3mqk_1_D+3MQK
5zuu_1_E+5ZUU
6d06_1_B+6D06
5lqt_1_A+5LQT
7am2_1_R2+7AM2
6zqa_1_D3+6ZQA
4gkj_1_X+4GKJ
7c2k_1_F+7C2K
7aap_1_T+7AAP
1sa9_1_C+1SA9
6sx2_1_C+6SX2
5vci_1_A+5VCI
280d_1_A+280D
4yhw_1_F+4YHW
6pzq_1_J+6PZQ
3gm7_1_G+3GM7
5c9h_1_G+5C9H
6lse_1_C+6LSE
3cz3_1_G+3CZ3
7b3c_1_T+7B3C
5une_1_A+5UNE
2e9z_1_B+2E9Z
4k4z_1_N+4K4Z
6szu_1_V+6SZU
5ew4_1_B+5EW4
3ncu_1_C+3NCU
2vuq_1_A+2VUQ
6hu6_1_B+6HU6
5v1k_1_A+5V1K
3dkn_1_D+3DKN
2xsl_1_C+2XSL
6e9f_1_B+6E9F
418d_1_A+418D
4e6b_1_A+4E6B
6g19_1_X+6G19
1wne_1_B+1WNE
4jrt_1_A+4JRT
2ao5_1_C+2AO5
6oj6_1_T+6OJ6
2r92_1_T+2R92
4k4u_1_B+4K4U
4u3l_1_A+4U3L
1tfw_1_H+1TFW
6kuk_1_V+6KUK
402d_1_A+402D
3og8_1_C+3OG8
4yhw_1_E+4YHW
3cjz_1_A+3CJZ
6bbo_1_F+6BBO
6mfn_1_E+6MFN
5u0q_1_C+5U0Q
2ec0_1_B+2EC0
3glp_1_B+3GLP
5h1k_1_C+5H1K
4dr6_1_W+4DR6
4eya_1_M+4EYA
3hjy_1_D+3HJY
3kna_1_B+3KNA
3vnu_1_G+3VNU
6tw1_1_V+6TW1
6lsg_1_B+6LSG
3ks8_1_E+3KS8
4e6b_1_E+4E6B
406d_1_A+406D
1qc0_1_B+1QC0
3a6p_1_E+3A6P
6kuv_1_V+6KUV
6qwl_1_W+6QWL
4wsb_1_V+4WSB
332d_1_A+332D
3qrp_1_B+3QRP
1qcu_1_A+1QCU
4p3u_1_C+4P3U
4e78_1_P+4E78
4eya_1_O+4EYA
3gvn_1_A+3GVN
3j0e_1_E+3J0E
6qn3_1_A+6QN3
2az0_1_C+2AZ0
4wzm_1_B+4WZM
2o3y_1_A+2O3Y
4u34_1_B+4U34
377d_1_A+377D
4z31_1_C+4Z31
5wnu_1_B+5WNU
2bgg_1_P+2BGG
3avu_1_T+3AVU
6t0s_1_V+6T0S
6dn2_1_Y+6DN2
5f8n_1_B+5F8N
7d3j_1_B
6kuj_1_V+6KUJ
6bk8_1_2+6BK8
5g4u_1_I+5G4U
2rfk_1_E+2RFK
3bnn_1_C+3BNN
6g1x_1_X+6G1X
2o3v_1_A+2O3V
1dfu_1_M+1DFU
1tfy_1_H+1TFY
1r3e_1_D+1R3E
6tz1_1_T+6TZ1
1uon_1_C+1UON
4eya_1_K+4EYA
4g9z_1_E+4G9Z
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6o7h_1_G+6O7H
3nma_1_B+3NMA
3wbm_1_X+3WBM
1tfy_1_G+1TFY
4wti_1_T+4WTI
3sj2_1_A+3SJ2
4v8m_1_BA+4V8M
6zqd_1_D4+6ZQD
6o1o_1_M+6O1O
3adl_1_B+3ADL
2w89_1_A+2W89
433d_1_A+433D
3r2d_1_R+3R2D
6ozp_1_C+6OZP
6lsh_1_B+6LSH
5t3k_1_A+5T3K
6t0v_1_R+6T0V
409d_1_C+409D
4e7a_1_P+4E7A
3ftm_1_D+3FTM
3koa_1_B+3KOA
7abg_1_2+7ABG
1saq_1_A+1SAQ
4p3u_1_B+4P3U
6n4o_1_C+6N4O
354d_1_A+354D
4pco_1_A+4PCO
4a2x_1_L+4A2X
1n33_1_Y+1N33
6dti_1_X+6DTI
5cnr_1_A+5CNR
1qcu_1_C+1QCU
7cxm_1_J+7CXM
1zz5_1_A+1ZZ5
4x2b_1_B+4X2B
4p3t_1_A+4P3T
4jah_1_A+4JAH
4e5c_1_A+4E5C
1n38_1_C+1N38
6qit_1_A+6QIT
2f8t_1_C+2F8T
1ry1_1_N+1RY1
6mpf_1_X+6MPF
397d_1_A+397D
5tsn_1_P+5TSN
5jcf_1_Y+5JCF
6nta_1_XV+6NTA
7dmq_1_B+7DMQ
3eqt_1_C+3EQT
4p97_1_A+4P97
6ifl_1_J+6IFL
315d_1_A+315D
5zwm_1_H+5ZWM
6exn_1_2+6EXN
3nj7_1_C+3NJ7
5jc7_1_X+5JC7
5lqw_1_6+5LQW
5yzg_1_H+5YZG
3j79_1_A+3J79
4qik_1_C+4QIK
4erd_1_C+4ERD
6uz7_1_5+6UZ7
1h1k_1_J+1H1K
2xbm_1_E+2XBM
1jbr_1_C+1JBR
2q1o_1_C+2Q1O
1lnt_1_A+1LNT
1g1x_1_D+1G1X
7m4x_1_V
7b5k_1_Z
7m4u_1_A
7n06_1_G
7n06_1_H
7n06_1_I
7n06_1_J
7n06_1_K
7n06_1_L
7n33_1_G
7n33_1_H
7n33_1_I
7n33_1_J
7n33_1_K
7n33_1_L
......
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