FMO DATABASE

FMODB ID: 249LR

Calculation Name: 1NPE-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cadmium ion

Ligand 3-letter code: CD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NPE

Chain ID: A

ChEMBL ID:

UniProt ID: P02468

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3732755.859465
FMO2-HF: Nuclear repulsion	3629057.457995
FMO2-HF: Total energy	-103698.401469
FMO2-MP2: Total energy	-104001.081348

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:913:GLY)

Summations of interaction energy for fragment #1(A:913:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
5.149	8.215	0.05	-1.592	-1.525	-0.009

Interaction energy analysis for fragmet #1(A:913:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.859 / q_NPA : 0.916

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	915	HIS	0	-0.022	-0.008	3.161	-14.859	-12.477	0.045	-1.328	-1.099	-0.008
16	A	928	PRO	0	-0.018	-0.003	3.936	-2.840	-2.768	-0.001	-0.016	-0.056	0.000
17	A	929	LEU	0	0.005	0.011	4.277	7.878	7.979	-0.001	-0.010	-0.090	0.000
18	A	930	GLU	-1	-0.879	-0.928	3.736	-60.656	-60.326	0.000	-0.187	-0.143	-0.001
260	A	1173	SER	0	-0.002	-0.011	3.647	-1.362	-1.181	0.007	-0.051	-0.137	0.000
4	A	916	LEU	0	0.027	0.027	5.860	4.004	4.004	0.000	0.000	0.000	0.000
5	A	917	LEU	0	-0.006	-0.007	9.488	-1.121	-1.121	0.000	0.000	0.000	0.000
6	A	918	PHE	0	0.006	-0.006	12.082	0.996	0.996	0.000	0.000	0.000	0.000
7	A	919	ALA	0	0.026	0.034	15.738	-0.131	-0.131	0.000	0.000	0.000	0.000
8	A	920	GLN	0	-0.032	-0.029	19.027	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	921	THR	0	0.039	0.003	21.814	-0.041	-0.041	0.000	0.000	0.000	0.000
10	A	922	GLY	0	0.001	0.026	24.181	-0.130	-0.130	0.000	0.000	0.000	0.000
11	A	923	LYS	1	0.777	0.883	17.643	16.896	16.896	0.000	0.000	0.000	0.000
12	A	924	ILE	0	0.039	0.027	14.610	0.051	0.051	0.000	0.000	0.000	0.000
13	A	925	GLU	-1	-0.846	-0.903	13.776	-19.775	-19.775	0.000	0.000	0.000	0.000
14	A	926	ARG	1	0.844	0.910	5.740	37.927	37.927	0.000	0.000	0.000	0.000
15	A	927	LEU	0	0.032	0.019	8.901	1.250	1.250	0.000	0.000	0.000	0.000
19	A	931	ARG	1	0.915	0.939	5.575	41.793	41.793	0.000	0.000	0.000	0.000
20	A	932	ASN	0	0.018	0.002	8.146	1.048	1.048	0.000	0.000	0.000	0.000
21	A	933	THR	0	0.021	0.032	8.913	3.456	3.456	0.000	0.000	0.000	0.000
22	A	934	MET	0	-0.007	0.003	8.353	-4.394	-4.394	0.000	0.000	0.000	0.000
23	A	935	LYS	1	0.897	0.944	6.755	36.399	36.399	0.000	0.000	0.000	0.000
24	A	936	LYS	1	0.840	0.887	9.671	18.983	18.983	0.000	0.000	0.000	0.000
25	A	937	THR	0	-0.010	-0.004	12.621	1.000	1.000	0.000	0.000	0.000	0.000
26	A	938	GLU	-1	-0.951	-0.976	7.823	-35.897	-35.897	0.000	0.000	0.000	0.000
27	A	939	ALA	0	-0.062	-0.022	10.221	-1.970	-1.970	0.000	0.000	0.000	0.000
28	A	940	LYS	1	0.950	0.974	9.127	31.515	31.515	0.000	0.000	0.000	0.000
29	A	941	ALA	0	0.035	0.020	12.938	-0.927	-0.927	0.000	0.000	0.000	0.000
30	A	942	PHE	0	-0.085	-0.041	12.034	-1.530	-1.530	0.000	0.000	0.000	0.000
31	A	943	LEU	0	0.053	0.017	13.588	0.619	0.619	0.000	0.000	0.000	0.000
32	A	944	HIS	0	-0.003	0.002	17.275	0.435	0.435	0.000	0.000	0.000	0.000
33	A	945	ILE	0	0.012	-0.010	19.925	0.233	0.233	0.000	0.000	0.000	0.000
34	A	946	PRO	0	0.001	-0.005	23.543	0.254	0.254	0.000	0.000	0.000	0.000
35	A	947	ALA	0	-0.001	0.010	26.183	0.237	0.237	0.000	0.000	0.000	0.000
36	A	948	LYS	1	0.822	0.925	24.914	11.974	11.974	0.000	0.000	0.000	0.000
37	A	949	VAL	0	-0.001	-0.008	26.065	-0.294	-0.294	0.000	0.000	0.000	0.000
38	A	950	ILE	0	-0.004	0.005	20.208	0.136	0.136	0.000	0.000	0.000	0.000
39	A	951	ILE	0	-0.014	-0.002	23.157	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	952	GLY	0	0.073	0.034	22.110	-0.513	-0.513	0.000	0.000	0.000	0.000
41	A	953	LEU	0	-0.069	-0.048	15.718	-0.323	-0.323	0.000	0.000	0.000	0.000
42	A	954	ALA	0	0.016	0.014	16.541	-0.031	-0.031	0.000	0.000	0.000	0.000
43	A	955	PHE	0	0.010	-0.005	8.948	-1.145	-1.145	0.000	0.000	0.000	0.000
44	A	956	ASP	-1	-0.724	-0.849	14.084	-18.554	-18.554	0.000	0.000	0.000	0.000
45	A	1175	CYS	-1	-0.894	-0.931	9.199	-25.534	-25.534	0.000	0.000	0.000	0.000
46	A	958	VAL	0	-0.005	0.003	11.556	-1.558	-1.558	0.000	0.000	0.000	0.000
47	A	959	ASP	-1	-0.850	-0.927	13.072	-18.402	-18.402	0.000	0.000	0.000	0.000
48	A	960	LYS	1	0.740	0.861	8.643	27.899	27.899	0.000	0.000	0.000	0.000
49	A	961	VAL	0	-0.005	0.005	11.486	-0.630	-0.630	0.000	0.000	0.000	0.000
50	A	962	VAL	0	-0.010	0.000	12.611	-0.408	-0.408	0.000	0.000	0.000	0.000
51	A	963	TYR	0	0.047	0.009	15.059	1.477	1.477	0.000	0.000	0.000	0.000
52	A	964	TRP	0	-0.009	-0.014	18.126	-0.889	-0.889	0.000	0.000	0.000	0.000
53	A	965	THR	0	-0.002	-0.018	20.878	0.303	0.303	0.000	0.000	0.000	0.000
54	A	966	ASP	-1	-0.781	-0.913	24.005	-11.990	-11.990	0.000	0.000	0.000	0.000
55	A	967	ILE	0	0.044	0.025	26.518	0.291	0.291	0.000	0.000	0.000	0.000
56	A	968	SER	0	-0.090	-0.049	29.249	0.464	0.464	0.000	0.000	0.000	0.000
57	A	969	GLU	-1	-0.860	-0.886	30.282	-10.345	-10.345	0.000	0.000	0.000	0.000
58	A	970	PRO	0	0.037	0.045	30.916	0.251	0.251	0.000	0.000	0.000	0.000
59	A	971	SER	0	-0.060	-0.060	27.848	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	972	ILE	0	0.033	0.018	24.612	-0.383	-0.383	0.000	0.000	0.000	0.000
61	A	973	GLY	0	0.004	-0.006	23.457	0.439	0.439	0.000	0.000	0.000	0.000
62	A	974	ARG	1	0.910	0.973	19.100	13.771	13.771	0.000	0.000	0.000	0.000
63	A	975	ALA	0	0.035	0.028	16.973	0.731	0.731	0.000	0.000	0.000	0.000
64	A	976	SER	0	0.035	0.012	14.014	-0.715	-0.715	0.000	0.000	0.000	0.000
65	A	977	LEU	0	-0.025	-0.004	6.961	-0.327	-0.327	0.000	0.000	0.000	0.000
66	A	978	HIS	0	-0.026	-0.019	6.456	-1.576	-1.576	0.000	0.000	0.000	0.000
67	A	979	GLY	0	0.009	-0.001	11.647	1.527	1.527	0.000	0.000	0.000	0.000
68	A	980	GLY	0	-0.014	-0.004	15.160	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	981	GLU	-1	-0.867	-0.928	16.973	-14.110	-14.110	0.000	0.000	0.000	0.000
70	A	982	PRO	0	-0.052	-0.028	20.282	-0.238	-0.238	0.000	0.000	0.000	0.000
71	A	983	THR	0	-0.046	-0.010	21.518	0.884	0.884	0.000	0.000	0.000	0.000
72	A	984	THR	0	-0.046	-0.043	23.484	-0.307	-0.307	0.000	0.000	0.000	0.000
73	A	985	ILE	0	-0.049	-0.023	23.874	0.308	0.308	0.000	0.000	0.000	0.000
74	A	986	ILE	0	-0.003	0.008	27.289	0.392	0.392	0.000	0.000	0.000	0.000
75	A	987	ARG	1	0.861	0.902	29.630	10.286	10.286	0.000	0.000	0.000	0.000
76	A	988	GLN	0	0.044	0.019	32.463	0.233	0.233	0.000	0.000	0.000	0.000
77	A	989	ASP	-1	-0.858	-0.915	34.875	-8.803	-8.803	0.000	0.000	0.000	0.000
78	A	990	LEU	0	0.021	0.017	30.435	-0.272	-0.272	0.000	0.000	0.000	0.000
79	A	991	GLY	0	0.002	-0.007	34.148	0.264	0.264	0.000	0.000	0.000	0.000
80	A	992	SER	0	-0.024	-0.016	32.137	-0.181	-0.181	0.000	0.000	0.000	0.000
81	A	993	PRO	0	0.018	0.020	28.002	-0.127	-0.127	0.000	0.000	0.000	0.000
82	A	994	GLU	-1	-0.754	-0.826	26.969	-11.195	-11.195	0.000	0.000	0.000	0.000
83	A	995	GLY	0	-0.003	-0.002	24.012	-0.520	-0.520	0.000	0.000	0.000	0.000
84	A	996	ILE	0	-0.032	-0.022	20.570	0.409	0.409	0.000	0.000	0.000	0.000
85	A	997	ALA	0	-0.023	0.007	20.673	-0.763	-0.763	0.000	0.000	0.000	0.000
86	A	998	LEU	0	-0.007	-0.008	16.905	0.381	0.381	0.000	0.000	0.000	0.000
87	A	999	ASP	-1	-0.787	-0.878	20.375	-13.749	-13.749	0.000	0.000	0.000	0.000
88	A	1000	HIS	0	0.023	-0.010	16.802	0.280	0.280	0.000	0.000	0.000	0.000
89	A	1001	LEU	0	-0.034	-0.007	18.825	-0.188	-0.188	0.000	0.000	0.000	0.000
90	A	1002	GLY	0	0.032	0.004	21.510	0.227	0.227	0.000	0.000	0.000	0.000
91	A	1003	ARG	1	0.711	0.840	17.549	16.794	16.794	0.000	0.000	0.000	0.000
92	A	1004	THR	0	0.002	0.001	23.002	0.404	0.404	0.000	0.000	0.000	0.000
93	A	1005	ILE	0	-0.017	-0.011	22.177	-0.829	-0.829	0.000	0.000	0.000	0.000
94	A	1006	PHE	0	0.038	0.006	24.130	0.623	0.623	0.000	0.000	0.000	0.000
95	A	1007	TRP	0	-0.027	-0.023	24.876	-0.758	-0.758	0.000	0.000	0.000	0.000
96	A	1008	THR	0	-0.013	-0.015	27.157	0.388	0.388	0.000	0.000	0.000	0.000
97	A	1009	ASP	-1	-0.743	-0.886	29.593	-9.936	-9.936	0.000	0.000	0.000	0.000
98	A	1010	SER	0	-0.054	-0.050	32.405	0.279	0.279	0.000	0.000	0.000	0.000
99	A	1011	GLN	0	-0.011	0.005	34.232	0.109	0.109	0.000	0.000	0.000	0.000
100	A	1012	LEU	0	-0.072	-0.038	35.859	0.280	0.280	0.000	0.000	0.000	0.000
101	A	1013	ASP	-1	-0.908	-0.936	36.866	-8.346	-8.346	0.000	0.000	0.000	0.000
102	A	1014	ARG	1	0.747	0.837	34.691	9.073	9.073	0.000	0.000	0.000	0.000
103	A	1015	ILE	0	-0.024	-0.009	29.865	-0.361	-0.361	0.000	0.000	0.000	0.000
104	A	1016	GLU	-1	-0.748	-0.847	30.767	-9.337	-9.337	0.000	0.000	0.000	0.000
105	A	1017	VAL	0	0.008	0.004	27.851	-0.444	-0.444	0.000	0.000	0.000	0.000
106	A	1018	ALA	0	0.009	0.009	27.993	0.446	0.446	0.000	0.000	0.000	0.000
107	A	1019	LYS	1	0.917	0.962	26.612	10.294	10.294	0.000	0.000	0.000	0.000
108	A	1020	MET	0	-0.027	-0.005	18.993	0.013	0.013	0.000	0.000	0.000	0.000
109	A	1021	ASP	-1	-0.851	-0.913	23.508	-11.655	-11.655	0.000	0.000	0.000	0.000
110	A	1022	GLY	0	0.015	0.014	25.935	0.267	0.267	0.000	0.000	0.000	0.000
111	A	1023	THR	0	-0.074	-0.062	28.102	0.548	0.548	0.000	0.000	0.000	0.000
112	A	1024	GLN	0	-0.026	-0.040	30.446	-0.327	-0.327	0.000	0.000	0.000	0.000
113	A	1025	ARG	1	0.812	0.903	31.532	9.462	9.462	0.000	0.000	0.000	0.000
114	A	1026	ARG	1	0.872	0.940	32.912	9.519	9.519	0.000	0.000	0.000	0.000
115	A	1027	VAL	0	0.049	0.029	33.519	-0.326	-0.326	0.000	0.000	0.000	0.000
116	A	1028	LEU	0	-0.092	-0.038	30.713	0.154	0.154	0.000	0.000	0.000	0.000
117	A	1029	PHE	0	-0.007	-0.027	32.543	0.222	0.222	0.000	0.000	0.000	0.000
118	A	1030	ASP	-1	-0.836	-0.917	35.955	-8.310	-8.310	0.000	0.000	0.000	0.000
119	A	1031	THR	0	0.027	0.027	38.709	0.187	0.187	0.000	0.000	0.000	0.000
120	A	1032	GLY	0	-0.009	-0.007	39.307	-0.163	-0.163	0.000	0.000	0.000	0.000
121	A	1033	LEU	0	-0.077	-0.023	34.397	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	1034	VAL	0	-0.014	-0.003	37.089	0.193	0.193	0.000	0.000	0.000	0.000
123	A	1035	ASN	0	0.030	-0.001	34.490	-0.150	-0.150	0.000	0.000	0.000	0.000
124	A	1036	PRO	0	0.000	0.020	31.526	-0.300	-0.300	0.000	0.000	0.000	0.000
125	A	1037	ARG	1	0.805	0.883	26.834	10.909	10.909	0.000	0.000	0.000	0.000
126	A	1038	GLY	0	0.019	0.028	24.941	-0.402	-0.402	0.000	0.000	0.000	0.000
127	A	1039	ILE	0	0.006	-0.008	24.144	0.460	0.460	0.000	0.000	0.000	0.000
128	A	1040	VAL	0	-0.039	-0.018	20.422	-0.766	-0.766	0.000	0.000	0.000	0.000
129	A	1041	THR	0	0.022	-0.016	20.782	0.572	0.572	0.000	0.000	0.000	0.000
130	A	1042	ASP	-1	-0.854	-0.919	20.778	-14.852	-14.852	0.000	0.000	0.000	0.000
131	A	1043	PRO	0	0.029	-0.001	19.858	0.629	0.629	0.000	0.000	0.000	0.000
132	A	1044	VAL	0	-0.056	-0.019	19.358	0.451	0.451	0.000	0.000	0.000	0.000
133	A	1045	ARG	1	0.829	0.903	20.074	14.687	14.687	0.000	0.000	0.000	0.000
134	A	1046	GLY	0	0.049	0.042	25.301	0.451	0.451	0.000	0.000	0.000	0.000
135	A	1047	ASN	0	-0.018	-0.003	25.739	0.757	0.757	0.000	0.000	0.000	0.000
136	A	1048	LEU	0	0.008	0.003	25.350	-0.672	-0.672	0.000	0.000	0.000	0.000
137	A	1049	TYR	0	0.010	0.001	24.228	0.680	0.680	0.000	0.000	0.000	0.000
138	A	1050	TRP	0	-0.002	-0.015	26.247	-0.604	-0.604	0.000	0.000	0.000	0.000
139	A	1051	THR	0	-0.046	-0.030	27.099	0.161	0.161	0.000	0.000	0.000	0.000
140	A	1052	ASP	-1	-0.744	-0.880	29.858	-9.239	-9.239	0.000	0.000	0.000	0.000
141	A	1053	TRP	0	-0.034	-0.017	31.377	0.223	0.223	0.000	0.000	0.000	0.000
142	A	1054	ASN	0	0.012	-0.002	33.871	0.238	0.238	0.000	0.000	0.000	0.000
143	A	1055	ARG	1	0.947	0.962	37.417	8.593	8.593	0.000	0.000	0.000	0.000
144	A	1056	ASP	-1	-0.889	-0.930	39.541	-7.449	-7.449	0.000	0.000	0.000	0.000
145	A	1057	ASN	0	-0.091	-0.052	40.322	0.197	0.197	0.000	0.000	0.000	0.000
146	A	1058	PRO	0	-0.003	0.035	35.069	-0.158	-0.158	0.000	0.000	0.000	0.000
147	A	1059	LYS	1	0.828	0.892	34.590	8.901	8.901	0.000	0.000	0.000	0.000
148	A	1060	ILE	0	-0.024	-0.004	28.873	-0.364	-0.364	0.000	0.000	0.000	0.000
149	A	1061	GLU	-1	-0.754	-0.869	31.235	-8.734	-8.734	0.000	0.000	0.000	0.000
150	A	1062	THR	0	-0.045	-0.038	29.287	-0.451	-0.451	0.000	0.000	0.000	0.000
151	A	1063	SER	0	0.021	-0.003	30.450	0.393	0.393	0.000	0.000	0.000	0.000
152	A	1064	HIS	0	0.002	0.014	30.100	-0.489	-0.489	0.000	0.000	0.000	0.000
153	A	1065	MET	0	-0.045	-0.005	23.988	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	1066	ASP	-1	-0.813	-0.868	29.283	-9.563	-9.563	0.000	0.000	0.000	0.000
155	A	1067	GLY	0	0.035	0.006	32.528	0.279	0.279	0.000	0.000	0.000	0.000
156	A	1068	THR	0	-0.056	-0.048	34.328	0.255	0.255	0.000	0.000	0.000	0.000
157	A	1069	ASN	0	-0.008	-0.029	34.759	-0.190	-0.190	0.000	0.000	0.000	0.000
158	A	1070	ARG	1	0.807	0.898	34.954	8.686	8.686	0.000	0.000	0.000	0.000
159	A	1071	ARG	1	0.869	0.937	32.442	9.826	9.826	0.000	0.000	0.000	0.000
160	A	1072	ILE	0	0.034	0.022	34.826	-0.323	-0.323	0.000	0.000	0.000	0.000
161	A	1073	LEU	0	-0.095	-0.041	29.960	0.089	0.089	0.000	0.000	0.000	0.000
162	A	1074	ALA	0	-0.015	-0.022	32.601	0.022	0.022	0.000	0.000	0.000	0.000
163	A	1075	GLN	0	0.013	0.004	34.567	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	1076	ASP	-1	-0.810	-0.900	37.235	-7.934	-7.934	0.000	0.000	0.000	0.000
165	A	1077	ASN	0	-0.066	-0.037	36.612	-0.196	-0.196	0.000	0.000	0.000	0.000
166	A	1078	LEU	0	-0.011	0.016	32.133	-0.393	-0.393	0.000	0.000	0.000	0.000
167	A	1079	GLY	0	-0.017	-0.023	33.982	0.320	0.320	0.000	0.000	0.000	0.000
168	A	1080	LEU	0	-0.066	-0.041	32.218	0.195	0.195	0.000	0.000	0.000	0.000
169	A	1081	PRO	0	0.032	0.030	29.438	-0.419	-0.419	0.000	0.000	0.000	0.000
170	A	1082	ASN	0	0.000	0.010	27.024	0.223	0.223	0.000	0.000	0.000	0.000
171	A	1083	GLY	0	0.053	0.015	23.806	-0.198	-0.198	0.000	0.000	0.000	0.000
172	A	1084	LEU	0	-0.057	-0.025	23.418	0.187	0.187	0.000	0.000	0.000	0.000
173	A	1085	THR	0	-0.001	0.008	18.060	-0.901	-0.901	0.000	0.000	0.000	0.000
174	A	1086	PHE	0	0.048	0.007	19.626	0.777	0.777	0.000	0.000	0.000	0.000
175	A	1087	ASP	-1	-0.807	-0.865	16.686	-18.861	-18.861	0.000	0.000	0.000	0.000
176	A	1088	ALA	0	0.016	-0.010	17.668	0.856	0.856	0.000	0.000	0.000	0.000
177	A	1089	PHE	0	-0.058	-0.010	17.466	0.532	0.532	0.000	0.000	0.000	0.000
178	A	1090	SER	0	-0.080	-0.077	19.452	0.929	0.929	0.000	0.000	0.000	0.000
179	A	1091	SER	0	-0.017	-0.002	21.831	0.788	0.788	0.000	0.000	0.000	0.000
180	A	1092	GLN	0	-0.025	-0.011	22.318	0.908	0.908	0.000	0.000	0.000	0.000
181	A	1093	LEU	0	0.018	0.022	22.359	-0.703	-0.703	0.000	0.000	0.000	0.000
182	A	1094	CYS	0	-0.057	-0.018	21.716	-0.126	-0.126	0.000	0.000	0.000	0.000
183	A	1095	TRP	0	0.042	0.008	23.379	-0.467	-0.467	0.000	0.000	0.000	0.000
184	A	1096	VAL	0	-0.011	-0.011	22.679	0.020	0.020	0.000	0.000	0.000	0.000
185	A	1097	ASP	-1	-0.725	-0.849	25.706	-9.895	-9.895	0.000	0.000	0.000	0.000
186	A	1098	ALA	0	-0.017	-0.006	29.150	0.032	0.032	0.000	0.000	0.000	0.000
187	A	1099	GLY	0	-0.047	-0.023	30.619	0.278	0.278	0.000	0.000	0.000	0.000
188	A	1100	THR	0	-0.003	-0.027	32.635	0.131	0.131	0.000	0.000	0.000	0.000
189	A	1101	HIS	1	0.802	0.916	30.493	9.925	9.925	0.000	0.000	0.000	0.000
190	A	1102	ARG	1	0.825	0.888	28.408	9.620	9.620	0.000	0.000	0.000	0.000
191	A	1103	ALA	0	0.014	0.017	24.318	-0.183	-0.183	0.000	0.000	0.000	0.000
192	A	1104	GLU	-1	-0.783	-0.870	26.287	-9.632	-9.632	0.000	0.000	0.000	0.000
193	A	1106	LEU	0	0.007	0.017	26.571	0.371	0.371	0.000	0.000	0.000	0.000
194	A	1107	ASN	0	0.093	0.047	26.993	-0.488	-0.488	0.000	0.000	0.000	0.000
195	A	1108	PRO	0	0.047	0.017	26.995	0.469	0.469	0.000	0.000	0.000	0.000
196	A	1109	ALA	0	0.016	0.015	30.002	0.369	0.369	0.000	0.000	0.000	0.000
197	A	1110	GLN	0	-0.084	-0.046	31.919	0.086	0.086	0.000	0.000	0.000	0.000
198	A	1111	PRO	0	0.031	0.006	32.843	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	1112	GLY	0	0.018	0.020	33.906	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	1113	ARG	1	0.914	0.957	31.962	9.761	9.761	0.000	0.000	0.000	0.000
201	A	1114	ARG	1	0.832	0.898	30.721	9.241	9.241	0.000	0.000	0.000	0.000
202	A	1115	LYS	1	0.868	0.941	24.459	12.885	12.885	0.000	0.000	0.000	0.000
203	A	1116	VAL	0	0.022	0.000	29.030	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	1117	LEU	0	-0.005	0.009	23.362	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	1118	GLU	-1	-0.835	-0.923	27.587	-9.696	-9.696	0.000	0.000	0.000	0.000
206	A	1119	GLY	0	0.031	0.017	28.545	-0.209	-0.209	0.000	0.000	0.000	0.000
207	A	1120	LEU	0	-0.048	-0.005	23.822	-0.163	-0.163	0.000	0.000	0.000	0.000
208	A	1121	GLN	0	-0.029	-0.021	27.072	0.456	0.456	0.000	0.000	0.000	0.000
209	A	1122	TYR	0	-0.029	-0.029	27.356	0.498	0.498	0.000	0.000	0.000	0.000
210	A	1123	PRO	0	0.033	0.026	24.135	-0.313	-0.313	0.000	0.000	0.000	0.000
211	A	1124	PHE	0	-0.001	0.014	23.167	0.514	0.514	0.000	0.000	0.000	0.000
212	A	1125	ALA	0	0.032	0.015	20.585	0.187	0.187	0.000	0.000	0.000	0.000
213	A	1126	VAL	0	-0.002	-0.012	18.947	-0.292	-0.292	0.000	0.000	0.000	0.000
214	A	1127	THR	0	0.000	0.015	13.625	0.020	0.020	0.000	0.000	0.000	0.000
215	A	1128	SER	0	0.005	-0.007	15.626	0.008	0.008	0.000	0.000	0.000	0.000
216	A	1129	TYR	0	0.005	-0.004	7.289	-3.135	-3.135	0.000	0.000	0.000	0.000
217	A	1130	GLY	0	0.036	0.029	12.840	-0.223	-0.223	0.000	0.000	0.000	0.000
218	A	1131	LYS	1	0.826	0.897	15.135	17.747	17.747	0.000	0.000	0.000	0.000
219	A	1132	ASN	0	-0.020	-0.008	13.386	1.833	1.833	0.000	0.000	0.000	0.000
220	A	1133	LEU	0	0.006	0.001	15.677	-0.517	-0.517	0.000	0.000	0.000	0.000
221	A	1134	TYR	0	0.004	-0.017	11.538	-0.801	-0.801	0.000	0.000	0.000	0.000
222	A	1135	TYR	0	0.026	0.007	15.917	0.055	0.055	0.000	0.000	0.000	0.000
223	A	1136	THR	0	0.010	-0.001	18.349	-0.191	-0.191	0.000	0.000	0.000	0.000
224	A	1137	ASP	-1	-0.713	-0.854	20.471	-11.698	-11.698	0.000	0.000	0.000	0.000
225	A	1138	TRP	0	-0.018	-0.035	23.772	0.265	0.265	0.000	0.000	0.000	0.000
226	A	1139	LYS	1	0.906	0.964	26.809	10.326	10.326	0.000	0.000	0.000	0.000
227	A	1140	THR	0	-0.039	-0.035	24.405	0.042	0.042	0.000	0.000	0.000	0.000
228	A	1141	ASN	0	-0.040	-0.012	24.240	-0.239	-0.239	0.000	0.000	0.000	0.000
229	A	1142	SER	0	-0.002	-0.007	20.482	-0.529	-0.529	0.000	0.000	0.000	0.000
230	A	1143	VAL	0	0.024	0.003	14.567	0.140	0.140	0.000	0.000	0.000	0.000
231	A	1144	ILE	0	-0.002	0.008	17.660	-0.417	-0.417	0.000	0.000	0.000	0.000
232	A	1145	ALA	0	0.003	0.001	15.000	-0.545	-0.545	0.000	0.000	0.000	0.000
233	A	1146	MET	0	0.006	0.031	16.889	0.862	0.862	0.000	0.000	0.000	0.000
234	A	1147	ASP	-1	-0.800	-0.893	18.077	-16.881	-16.881	0.000	0.000	0.000	0.000
235	A	1148	LEU	0	0.017	-0.013	19.434	0.911	0.911	0.000	0.000	0.000	0.000
236	A	1149	ALA	0	-0.073	-0.026	21.760	0.667	0.667	0.000	0.000	0.000	0.000
237	A	1150	ILE	0	-0.029	-0.026	21.048	0.543	0.543	0.000	0.000	0.000	0.000
238	A	1151	SER	0	-0.019	0.004	24.040	0.391	0.391	0.000	0.000	0.000	0.000
239	A	1152	LYS	1	0.958	0.986	20.178	15.277	15.277	0.000	0.000	0.000	0.000
240	A	1153	GLU	-1	-0.846	-0.956	21.149	-14.445	-14.445	0.000	0.000	0.000	0.000
241	A	1154	MET	0	-0.142	-0.073	16.603	0.545	0.545	0.000	0.000	0.000	0.000
242	A	1155	ASP	-1	-0.783	-0.889	14.851	-19.970	-19.970	0.000	0.000	0.000	0.000
243	A	1156	THR	0	0.035	0.029	17.505	0.134	0.134	0.000	0.000	0.000	0.000
244	A	1157	PHE	0	-0.029	-0.028	15.028	-0.379	-0.379	0.000	0.000	0.000	0.000
245	A	1158	HIS	0	0.094	0.049	17.298	-0.387	-0.387	0.000	0.000	0.000	0.000
246	A	1159	PRO	0	-0.028	0.006	17.934	-0.259	-0.259	0.000	0.000	0.000	0.000
247	A	1160	HIS	0	0.058	0.008	19.365	1.239	1.239	0.000	0.000	0.000	0.000
248	A	1161	LYS	1	0.926	0.973	21.486	13.568	13.568	0.000	0.000	0.000	0.000
249	A	1162	GLN	0	0.035	0.030	22.672	-0.413	-0.413	0.000	0.000	0.000	0.000
250	A	1163	THR	0	-0.036	-0.027	23.501	0.526	0.526	0.000	0.000	0.000	0.000
251	A	1164	ARG	1	0.921	0.968	23.873	10.570	10.570	0.000	0.000	0.000	0.000
252	A	1165	LEU	0	-0.006	0.013	19.361	-0.279	-0.279	0.000	0.000	0.000	0.000
253	A	1166	TYR	0	0.011	0.007	21.338	0.781	0.781	0.000	0.000	0.000	0.000
254	A	1167	GLY	0	0.057	0.045	20.078	-0.312	-0.312	0.000	0.000	0.000	0.000
255	A	1168	ILE	0	-0.048	-0.031	14.583	-0.658	-0.658	0.000	0.000	0.000	0.000
256	A	1169	THR	0	0.020	0.014	13.145	0.163	0.163	0.000	0.000	0.000	0.000
257	A	1170	ILE	0	-0.012	-0.016	8.165	-1.794	-1.794	0.000	0.000	0.000	0.000
258	A	1171	ALA	0	-0.003	0.018	7.614	1.439	1.439	0.000	0.000	0.000	0.000
259	A	1172	LEU	0	0.008	-0.006	6.209	-10.238	-10.238	0.000	0.000	0.000	0.000
261	A	1174	GLN	0	-0.063	-0.022	5.614	3.539	3.539	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:913:GLY)