FMO DATABASE

FMODB ID: PGYG1

Calculation Name: 4GJD-B-Xray37

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-n-{[9-(4-methoxybutyl)-9h-xanthen-9-yl]methyl}-5-{[(4-methylphenyl)sulfonyl]amino}piperidine-3-carboxamide

ligand 3-letter code: 0N0

PDB ID: 4GJD

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	0N0=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5274665.885817
FMO2-HF: Nuclear repulsion	5143204.607615
FMO2-HF: Total energy	-131461.278202
FMO2-MP2: Total energy	-131841.171832

3D Structure

Snapshot

Ligand structure

0N0

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.
-437.393	-398.441	130.604	-57.379	-112.175	0.269

Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0N0)

Summations of interaction energy for fragment #331(B:1001:0N0)

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.
-437.393	-398.441	130.604	-57.379	-112.175	-0.269

Interaction energy analysis for fragmet #331(B:1001:0N0)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.731 / q_NPA : 0.880

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].
1	B	2	SER	1	0.783	0.889	18.750	15.261	15.261	0.000	0.000	0.000	0.000
2	B	3	SER	0	0.040	0.016	15.640	-0.626	-0.626	0.000	0.000	0.000	0.000
3	B	4	VAL	0	0.042	0.031	12.089	0.596	0.596	0.000	0.000	0.000	0.000
4	B	5	ILE	0	0.000	0.002	12.118	-0.741	-0.741	0.000	0.000	0.000	0.000
5	B	6	LEU	0	-0.048	-0.019	6.201	-0.509	-0.509	0.000	0.000	0.000	0.000
6	B	7	THR	0	0.001	0.006	8.834	1.469	1.469	0.000	0.000	0.000	0.000
7	B	8	ASN	0	-0.016	-0.001	6.814	-2.132	-2.132	0.000	0.000	0.000	0.000
8	B	9	TYR	0	0.036	0.010	6.088	1.764	1.764	0.000	0.000	0.000	0.000
9	B	10	MET	0	-0.014	-0.016	6.830	-1.284	-1.284	0.000	0.000	0.000	0.000
10	B	11	ASP	-1	-0.780	-0.891	6.763	-20.458	-20.458	0.000	0.000	0.000	0.000
11	B	12	THR	0	-0.112	-0.060	4.290	-2.888	-2.605	0.000	-0.044	-0.238	0.000
12	B	13	GLN	0	-0.004	-0.009	2.188	-11.059	-7.072	4.972	-3.312	-5.647	-0.008
13	B	14	TYR	0	0.004	0.014	2.147	-3.800	-3.970	4.233	0.073	-4.136	0.014
14	B	15	TYR	0	-0.033	-0.026	3.867	-3.105	-2.567	0.010	-0.128	-0.420	0.000
15	B	16	GLY	0	0.060	0.028	6.313	1.731	1.731	0.000	0.000	0.000	0.000
16	B	17	GLU	-1	-0.960	-0.970	10.048	-17.422	-17.422	0.000	0.000	0.000	0.000
17	B	18	ILE	0	-0.050	-0.021	11.915	0.041	0.041	0.000	0.000	0.000	0.000
18	B	19	GLY	0	-0.009	-0.004	14.920	0.405	0.405	0.000	0.000	0.000	0.000
19	B	20	ILE	0	-0.017	-0.008	13.051	-0.170	-0.170	0.000	0.000	0.000	0.000
20	B	21	GLY	0	0.056	0.025	17.673	0.343	0.343	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.081	-0.026	21.135	0.071	0.071	0.000	0.000	0.000	0.000
22	B	23	PRO	0	0.024	-0.006	24.862	0.336	0.336	0.000	0.000	0.000	0.000
23	B	24	PRO	0	-0.001	-0.005	20.809	-0.234	-0.234	0.000	0.000	0.000	0.000
24	B	25	GLN	0	0.015	0.021	18.624	-0.080	-0.080	0.000	0.000	0.000	0.000
25	B	26	THR	0	-0.027	-0.026	16.602	-0.518	-0.518	0.000	0.000	0.000	0.000
26	B	27	PHE	0	0.024	0.018	12.070	0.307	0.307	0.000	0.000	0.000	0.000
27	B	28	LYS	1	0.890	0.948	8.915	17.091	17.091	0.000	0.000	0.000	0.000
28	B	29	VAL	0	-0.019	-0.026	7.711	-0.608	-0.608	0.000	0.000	0.000	0.000
29	B	30	VAL	0	0.059	0.032	2.212	-2.156	-1.273	4.135	-1.058	-3.959	-0.003
30	B	31	PHE	0	0.001	0.008	4.969	-1.401	-1.189	-0.001	-0.010	-0.201	0.000
31	B	32	ASP	-1	-0.704	-0.818	1.757	-145.743	-144.475	15.849	-9.279	-7.838	-0.110
32	B	33	THR	0	-0.004	0.003	4.557	0.765	1.001	-0.001	-0.021	-0.214	0.000
33	B	34	GLY	0	0.032	0.012	2.160	10.329	10.214	2.010	-0.750	-1.145	-0.006
34	B	35	SER	0	-0.089	-0.075	2.418	5.942	6.882	2.453	-0.575	-2.818	-0.022
35	B	36	SER	0	0.023	-0.015	4.510	1.761	1.887	0.000	-0.020	-0.106	0.000
36	B	37	ASN	0	-0.008	0.000	7.322	2.044	2.044	0.000	0.000	0.000	0.000
37	B	38	VAL	0	0.026	0.024	6.837	-2.976	-2.976	0.000	0.000	0.000	0.000
38	B	39	TRP	0	-0.026	-0.015	3.153	2.768	3.756	0.037	-0.201	-0.825	0.001
39	B	40	VAL	0	0.048	0.028	7.869	-1.349	-1.349	0.000	0.000	0.000	0.000
40	B	41	PRO	0	0.029	0.018	9.438	0.529	0.529	0.000	0.000	0.000	0.000
41	B	42	SER	0	-0.010	-0.014	11.464	0.787	0.787	0.000	0.000	0.000	0.000
42	B	43	SER	0	0.020	-0.006	15.001	0.225	0.225	0.000	0.000	0.000	0.000
43	B	44	LYS	1	0.865	0.930	17.988	12.890	12.890	0.000	0.000	0.000	0.000
44	B	52	CYS	0	-0.094	-0.020	10.178	-0.168	-0.168	0.000	0.000	0.000	0.000
45	B	46	SER	0	0.014	0.003	16.263	0.505	0.505	0.000	0.000	0.000	0.000
46	B	47	ARG	1	0.915	0.954	16.056	12.031	12.031	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.006	-0.001	17.049	0.128	0.128	0.000	0.000	0.000	0.000
48	B	49	TYR	0	-0.060	-0.051	11.706	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.006	-0.011	10.993	-0.188	-0.188	0.000	0.000	0.000	0.000
50	B	51	ALA	0	0.107	0.042	8.168	0.288	0.288	0.000	0.000	0.000	0.000
51	B	53	VAL	0	-0.071	-0.028	13.180	0.820	0.820	0.000	0.000	0.000	0.000
52	B	54	TYR	0	-0.058	-0.034	11.727	0.728	0.728	0.000	0.000	0.000	0.000
53	B	55	HIS	0	0.001	0.001	7.244	0.687	0.687	0.000	0.000	0.000	0.000
54	B	56	LYS	1	0.832	0.914	11.875	15.396	15.396	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.038	-0.023	13.441	-0.676	-0.676	0.000	0.000	0.000	0.000
56	B	58	PHE	0	-0.019	-0.012	15.219	0.319	0.319	0.000	0.000	0.000	0.000
57	B	59	ASP	-1	-0.816	-0.890	16.924	-11.867	-11.867	0.000	0.000	0.000	0.000
58	B	60	ALA	0	0.013	0.007	20.112	0.080	0.080	0.000	0.000	0.000	0.000
59	B	61	SER	0	-0.108	-0.073	21.943	0.365	0.365	0.000	0.000	0.000	0.000
60	B	62	ASP	-1	-0.893	-0.941	23.294	-10.669	-10.669	0.000	0.000	0.000	0.000
61	B	63	SER	0	-0.101	-0.059	21.997	0.201	0.201	0.000	0.000	0.000	0.000
62	B	64	SER	0	0.005	-0.007	24.348	0.136	0.136	0.000	0.000	0.000	0.000
63	B	65	SER	0	-0.087	-0.066	22.753	0.291	0.291	0.000	0.000	0.000	0.000
64	B	66	TYR	0	-0.032	-0.003	18.878	0.187	0.187	0.000	0.000	0.000	0.000
65	B	67	LYS	1	0.771	0.866	22.023	11.549	11.549	0.000	0.000	0.000	0.000
66	B	68	HIS	0	0.006	0.025	20.232	-0.173	-0.173	0.000	0.000	0.000	0.000
67	B	69	ASN	0	-0.004	0.001	19.519	-0.233	-0.233	0.000	0.000	0.000	0.000
68	B	70	GLY	0	0.011	0.005	19.773	0.390	0.390	0.000	0.000	0.000	0.000
69	B	71	THR	0	-0.042	-0.027	17.903	0.237	0.237	0.000	0.000	0.000	0.000
70	B	72	GLU	-1	-0.929	-0.963	16.699	-14.196	-14.196	0.000	0.000	0.000	0.000
71	B	73	LEU	0	-0.039	-0.017	10.625	-0.464	-0.464	0.000	0.000	0.000	0.000
72	B	74	THR	0	-0.012	-0.017	9.312	0.358	0.358	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.036	-0.006	6.113	-0.774	-0.774	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.941	0.966	3.722	24.308	24.715	0.002	-0.037	-0.372	0.000
75	B	77	TYR	0	0.019	0.006	2.337	-14.022	-7.847	9.782	-3.403	-12.555	0.001
76	B	78	SER	0	-0.020	-0.031	1.831	-19.680	-22.954	26.982	-10.300	-13.409	0.051
77	B	79	THR	0	0.005	-0.002	3.419	-3.574	-2.429	0.140	0.607	-1.892	0.005
78	B	80	GLY	0	0.023	0.014	5.013	1.100	1.100	0.000	0.000	0.000	0.000
79	B	81	THR	0	-0.084	-0.050	5.401	-2.541	-2.541	0.000	0.000	0.000	0.000
80	B	82	VAL	0	0.022	0.026	5.300	1.396	1.396	0.000	0.000	0.000	0.000
81	B	83	SER	0	-0.015	-0.031	7.778	-1.260	-1.260	0.000	0.000	0.000	0.000
82	B	84	GLY	0	0.038	0.016	11.355	0.119	0.119	0.000	0.000	0.000	0.000
83	B	85	PHE	0	-0.012	0.011	13.342	0.360	0.360	0.000	0.000	0.000	0.000
84	B	86	LEU	0	-0.028	-0.006	13.565	-0.630	-0.630	0.000	0.000	0.000	0.000
85	B	87	SER	0	-0.036	-0.040	15.844	1.215	1.215	0.000	0.000	0.000	0.000
86	B	88	GLN	0	0.027	0.005	16.727	-0.919	-0.919	0.000	0.000	0.000	0.000
87	B	89	ASP	-1	-0.687	-0.807	18.444	-12.268	-12.268	0.000	0.000	0.000	0.000
88	B	90	ILE	0	-0.014	-0.007	19.079	-0.452	-0.452	0.000	0.000	0.000	0.000
89	B	91	ILE	0	0.023	0.005	13.848	-0.175	-0.175	0.000	0.000	0.000	0.000
90	B	92	THR	0	-0.035	-0.011	17.948	0.572	0.572	0.000	0.000	0.000	0.000
91	B	93	VAL	0	0.047	0.003	14.232	-0.665	-0.665	0.000	0.000	0.000	0.000
92	B	94	GLY	0	0.065	0.037	17.025	0.162	0.162	0.000	0.000	0.000	0.000
93	B	95	GLY	0	-0.074	-0.043	17.958	0.695	0.695	0.000	0.000	0.000	0.000
94	B	96	ILE	0	-0.027	-0.009	19.064	0.414	0.414	0.000	0.000	0.000	0.000
95	B	97	THR	0	0.010	0.013	20.298	-0.521	-0.521	0.000	0.000	0.000	0.000
96	B	98	VAL	0	0.017	0.018	17.423	0.421	0.421	0.000	0.000	0.000	0.000
97	B	99	THR	0	-0.013	-0.002	19.385	-0.204	-0.204	0.000	0.000	0.000	0.000
98	B	100	GLN	0	-0.007	-0.007	13.806	-0.149	-0.149	0.000	0.000	0.000	0.000
99	B	101	MET	0	0.002	0.013	16.124	0.646	0.646	0.000	0.000	0.000	0.000
100	B	102	PHE	0	-0.036	-0.019	11.823	-1.386	-1.386	0.000	0.000	0.000	0.000
101	B	103	GLY	0	0.043	0.006	10.797	1.081	1.081	0.000	0.000	0.000	0.000
102	B	104	GLU	-1	-0.725	-0.823	11.192	-14.662	-14.662	0.000	0.000	0.000	0.000
103	B	105	VAL	0	-0.041	-0.015	8.091	0.377	0.377	0.000	0.000	0.000	0.000
104	B	106	THR	0	0.000	-0.024	11.443	0.398	0.398	0.000	0.000	0.000	0.000
105	B	107	GLU	-1	-0.830	-0.866	11.686	-15.411	-15.411	0.000	0.000	0.000	0.000
106	B	108	MET	0	0.019	0.004	6.761	-0.880	-0.880	0.000	0.000	0.000	0.000
107	B	109	PRO	0	-0.003	0.005	7.136	0.841	0.841	0.000	0.000	0.000	0.000
108	B	110	ALA	0	0.025	0.002	6.965	-0.924	-0.924	0.000	0.000	0.000	0.000
109	B	111	LEU	0	-0.007	0.022	6.273	-0.679	-0.679	0.000	0.000	0.000	0.000
110	B	112	PRO	0	0.021	-0.003	2.455	-1.036	0.491	1.056	-0.615	-1.967	0.005
111	B	113	PHE	0	0.044	-0.005	2.506	-8.187	-3.556	1.455	-1.805	-4.281	-0.015
112	B	114	MET	0	-0.015	0.007	4.193	0.217	0.396	0.000	-0.010	-0.170	0.000
113	B	115	LEU	0	-0.061	-0.022	2.495	0.256	1.158	0.328	-0.219	-1.011	-0.001
114	B	116	ALA	0	-0.011	0.021	3.377	-2.823	-1.573	0.082	-0.379	-0.953	0.001
115	B	117	GLU	-1	-0.799	-0.879	4.496	-16.202	-16.070	0.002	-0.028	-0.106	0.000
116	B	118	PHE	0	-0.029	-0.016	2.315	-5.497	-1.404	3.555	-1.348	-6.300	0.000
117	B	119	ASP	-1	-0.807	-0.901	7.164	-18.401	-18.401	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.021	-0.005	6.572	0.355	0.355	0.000	0.000	0.000	0.000
119	B	121	VAL	0	-0.062	-0.012	2.063	-2.486	-3.396	4.741	-0.783	-3.048	0.002
120	B	122	VAL	0	0.022	0.002	5.249	3.429	3.524	-0.001	-0.005	-0.088	0.000
121	B	123	GLY	0	-0.010	0.001	6.503	-3.596	-3.596	0.000	0.000	0.000	0.000
122	B	124	MET	0	-0.056	-0.033	6.962	5.864	5.864	0.000	0.000	0.000	0.000
123	B	125	GLY	0	0.029	0.025	7.494	1.818	1.818	0.000	0.000	0.000	0.000
124	B	126	PHE	0	-0.029	0.001	8.299	2.959	2.959	0.000	0.000	0.000	0.000
125	B	127	ILE	0	0.053	0.037	10.792	-1.378	-1.378	0.000	0.000	0.000	0.000
126	B	128	GLU	-1	-0.869	-0.944	12.898	-19.347	-19.347	0.000	0.000	0.000	0.000
127	B	129	GLN	0	0.000	0.002	5.684	1.274	1.274	0.000	0.000	0.000	0.000
128	B	130	ALA	0	0.014	0.025	8.640	-2.427	-2.427	0.000	0.000	0.000	0.000
129	B	131	ILE	0	-0.027	-0.014	6.909	2.398	2.398	0.000	0.000	0.000	0.000
130	B	132	GLY	0	0.027	0.000	10.821	0.417	0.417	0.000	0.000	0.000	0.000
131	B	133	ARG	1	0.794	0.888	13.156	19.046	19.046	0.000	0.000	0.000	0.000
132	B	134	VAL	0	0.012	0.017	13.306	1.019	1.019	0.000	0.000	0.000	0.000
133	B	135	THR	0	0.010	0.000	13.723	-1.320	-1.320	0.000	0.000	0.000	0.000
134	B	136	PRO	0	0.040	0.035	11.636	-0.088	-0.088	0.000	0.000	0.000	0.000
135	B	137	ILE	0	0.050	0.022	11.887	1.556	1.556	0.000	0.000	0.000	0.000
136	B	138	PHE	0	0.025	0.001	13.549	1.189	1.189	0.000	0.000	0.000	0.000
137	B	139	ASP	-1	-0.759	-0.838	14.857	-18.732	-18.732	0.000	0.000	0.000	0.000
138	B	140	ASN	0	0.001	-0.007	16.656	1.860	1.860	0.000	0.000	0.000	0.000
139	B	141	ILE	0	0.006	0.008	16.074	0.863	0.863	0.000	0.000	0.000	0.000
140	B	142	ILE	0	-0.007	-0.001	17.665	0.919	0.919	0.000	0.000	0.000	0.000
141	B	143	SER	0	-0.080	-0.048	21.080	0.932	0.932	0.000	0.000	0.000	0.000
142	B	144	GLN	0	-0.082	-0.055	21.997	0.124	0.124	0.000	0.000	0.000	0.000
143	B	145	GLY	0	0.001	0.007	23.991	0.445	0.445	0.000	0.000	0.000	0.000
144	B	146	VAL	0	-0.062	-0.016	22.056	0.246	0.246	0.000	0.000	0.000	0.000
145	B	147	LEU	0	-0.052	-0.018	19.715	-0.610	-0.610	0.000	0.000	0.000	0.000
146	B	148	LYS	1	0.845	0.923	21.005	13.790	13.790	0.000	0.000	0.000	0.000
147	B	149	GLU	-1	-0.769	-0.882	22.831	-12.158	-12.158	0.000	0.000	0.000	0.000
148	B	150	ASP	-1	-0.871	-0.936	19.175	-16.875	-16.875	0.000	0.000	0.000	0.000
149	B	151	VAL	0	-0.012	-0.007	17.341	-0.566	-0.566	0.000	0.000	0.000	0.000
150	B	152	PHE	0	-0.026	-0.009	10.499	0.526	0.526	0.000	0.000	0.000	0.000
151	B	153	SER	0	0.010	-0.014	12.988	-0.659	-0.659	0.000	0.000	0.000	0.000
152	B	154	PHE	0	-0.023	-0.018	6.224	-0.401	-0.401	0.000	0.000	0.000	0.000
153	B	155	TYR	0	-0.039	-0.043	9.294	0.319	0.319	0.000	0.000	0.000	0.000
154	B	156	TYR	0	-0.035	-0.036	2.893	-0.060	1.045	0.363	-0.456	-1.012	-0.004
155	B	157	ASN	0	0.064	0.047	7.407	0.536	0.536	0.000	0.000	0.000	0.000
156	B	158	ARG	1	0.811	0.875	8.394	14.736	14.736	0.000	0.000	0.000	0.000
157	B	159	ASP	-1	-0.832	-0.885	10.804	-15.008	-15.008	0.000	0.000	0.000	0.000
158	B	160	SER	0	0.132	0.015	12.789	0.818	0.818	0.000	0.000	0.000	0.000
159	B	161	GLU	-1	-0.995	-0.902	15.276	-14.184	-14.184	0.000	0.000	0.000	0.000
160	B	162	ASN	0	-0.108	-0.086	17.134	0.270	0.270	0.000	0.000	0.000	0.000
161	B	163	SER	0	0.031	-0.007	14.393	-0.287	-0.287	0.000	0.000	0.000	0.000
162	B	164	GLN	0	-0.069	-0.018	16.035	-0.410	-0.410	0.000	0.000	0.000	0.000
163	B	165	SER	0	-0.049	-0.057	16.325	0.296	0.296	0.000	0.000	0.000	0.000
164	B	166	LEU	0	-0.016	0.022	12.358	-0.247	-0.247	0.000	0.000	0.000	0.000
165	B	167	GLY	0	0.061	0.027	9.830	-0.163	-0.163	0.000	0.000	0.000	0.000
166	B	168	GLY	0	0.058	0.001	8.208	-1.202	-1.202	0.000	0.000	0.000	0.000
167	B	169	GLN	0	-0.056	-0.046	9.279	0.801	0.801	0.000	0.000	0.000	0.000
168	B	170	ILE	0	0.023	0.033	9.364	-1.134	-1.134	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.061	-0.032	11.070	1.553	1.553	0.000	0.000	0.000	0.000
170	B	172	LEU	0	0.031	0.012	13.451	-0.567	-0.567	0.000	0.000	0.000	0.000
171	B	173	GLY	0	0.066	0.013	16.531	1.106	1.106	0.000	0.000	0.000	0.000
172	B	174	GLY	0	-0.024	-0.029	18.512	1.013	1.013	0.000	0.000	0.000	0.000
173	B	175	SER	0	0.014	0.012	16.710	-0.752	-0.752	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.849	-0.931	16.606	-12.979	-12.979	0.000	0.000	0.000	0.000
175	B	177	PRO	0	0.027	0.007	17.529	-0.321	-0.321	0.000	0.000	0.000	0.000
176	B	178	GLN	0	-0.023	0.005	18.335	0.559	0.559	0.000	0.000	0.000	0.000
177	B	179	HIS	0	-0.037	-0.017	14.184	0.358	0.358	0.000	0.000	0.000	0.000
178	B	180	TYR	0	-0.022	-0.007	15.307	-0.523	-0.523	0.000	0.000	0.000	0.000
179	B	181	GLU	-1	-0.867	-0.913	17.655	-11.015	-11.015	0.000	0.000	0.000	0.000
180	B	182	GLY	0	-0.016	-0.010	20.264	-0.370	-0.370	0.000	0.000	0.000	0.000
181	B	183	ASN	0	-0.042	-0.031	22.423	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	184	PHE	0	0.011	0.018	16.121	-0.171	-0.171	0.000	0.000	0.000	0.000
183	B	185	HIS	0	-0.046	0.000	20.331	0.448	0.448	0.000	0.000	0.000	0.000
184	B	186	TYR	0	-0.039	-0.049	19.578	-0.388	-0.388	0.000	0.000	0.000	0.000
185	B	187	ILE	0	-0.048	-0.010	17.241	0.825	0.825	0.000	0.000	0.000	0.000
186	B	188	ASN	0	-0.024	-0.020	17.521	-0.354	-0.354	0.000	0.000	0.000	0.000
187	B	189	LEU	0	-0.032	-0.011	12.511	-0.289	-0.289	0.000	0.000	0.000	0.000
188	B	190	ILE	0	-0.055	-0.016	13.434	1.088	1.088	0.000	0.000	0.000	0.000
189	B	191	LYS	1	0.818	0.909	8.032	21.283	21.283	0.000	0.000	0.000	0.000
190	B	192	THR	0	0.034	0.004	12.590	-1.502	-1.502	0.000	0.000	0.000	0.000
191	B	193	GLY	0	0.011	-0.001	12.177	0.253	0.253	0.000	0.000	0.000	0.000
192	B	194	VAL	0	-0.016	-0.023	6.132	-1.919	-1.919	0.000	0.000	0.000	0.000
193	B	195	TRP	0	0.008	-0.005	7.927	3.273	3.273	0.000	0.000	0.000	0.000
194	B	196	GLN	0	-0.039	-0.017	7.802	-1.226	-1.226	0.000	0.000	0.000	0.000
195	B	197	ILE	0	0.029	0.016	10.640	1.900	1.900	0.000	0.000	0.000	0.000
196	B	198	GLN	0	0.018	-0.003	13.889	-0.119	-0.119	0.000	0.000	0.000	0.000
197	B	199	MET	0	0.010	0.020	13.043	-0.114	-0.114	0.000	0.000	0.000	0.000
198	B	200	LYS	1	0.861	0.924	16.681	12.781	12.781	0.000	0.000	0.000	0.000
199	B	201	GLY	0	0.053	0.027	18.432	0.785	0.785	0.000	0.000	0.000	0.000
200	B	202	VAL	0	-0.016	-0.020	15.805	-0.773	-0.773	0.000	0.000	0.000	0.000
201	B	203	SER	0	0.004	-0.021	19.214	0.865	0.865	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.017	0.015	20.704	-0.700	-0.700	0.000	0.000	0.000	0.000
203	B	205	GLY	0	0.038	0.025	22.781	0.620	0.620	0.000	0.000	0.000	0.000
204	B	206	SER	0	-0.065	-0.036	24.944	-0.076	-0.076	0.000	0.000	0.000	0.000
205	B	207	SER	0	-0.050	-0.028	26.466	0.422	0.422	0.000	0.000	0.000	0.000
206	B	208	THR	0	0.013	0.000	22.958	-0.299	-0.299	0.000	0.000	0.000	0.000
207	B	209	LEU	0	-0.035	-0.009	21.244	0.361	0.361	0.000	0.000	0.000	0.000
208	B	210	LEU	0	-0.021	-0.007	16.691	-0.107	-0.107	0.000	0.000	0.000	0.000
209	B	215	CYS	0	-0.121	-0.052	14.373	-0.339	-0.339	0.000	0.000	0.000	0.000
210	B	212	GLU	-1	-0.778	-0.903	17.730	-12.877	-12.877	0.000	0.000	0.000	0.000
211	B	213	ASP	-1	-0.942	-0.959	19.798	-12.078	-12.078	0.000	0.000	0.000	0.000
212	B	214	GLY	0	-0.052	-0.008	18.914	0.246	0.246	0.000	0.000	0.000	0.000
213	B	216	LEU	0	0.005	-0.007	10.259	-0.239	-0.239	0.000	0.000	0.000	0.000
214	B	217	ALA	0	0.037	0.023	10.236	-0.543	-0.543	0.000	0.000	0.000	0.000
215	B	218	LEU	0	-0.017	-0.009	3.920	0.367	0.989	0.016	-0.104	-0.534	0.000
216	B	219	VAL	0	0.026	0.012	8.006	-1.983	-1.983	0.000	0.000	0.000	0.000
217	B	220	ASP	-1	-0.774	-0.881	1.779	-146.323	-146.302	16.751	-9.008	-7.764	-0.115
218	B	221	THR	0	0.033	0.000	4.460	-3.715	-3.259	0.000	-0.060	-0.396	0.000
219	B	222	GLY	0	0.050	0.042	2.340	5.168	6.556	4.451	-2.162	-3.677	-0.016
220	B	223	ALA	0	-0.051	-0.022	2.080	-30.776	-28.381	12.104	-5.218	-9.281	-0.087
221	B	224	SER	0	-0.018	-0.036	2.373	2.333	5.409	1.052	-1.398	-2.730	-0.004
222	B	225	TYR	0	-0.023	-0.007	3.374	5.100	5.065	0.005	0.335	-0.305	0.000
223	B	226	ILE	0	0.000	0.022	6.776	-3.123	-3.123	0.000	0.000	0.000	0.000
224	B	227	SER	0	-0.029	-0.027	6.928	0.342	0.342	0.000	0.000	0.000	0.000
225	B	228	GLY	0	0.090	0.037	9.174	0.315	0.315	0.000	0.000	0.000	0.000
226	B	229	SER	0	0.047	0.035	9.448	-0.313	-0.313	0.000	0.000	0.000	0.000
227	B	230	THR	0	0.013	-0.038	9.882	0.533	0.533	0.000	0.000	0.000	0.000
228	B	231	SER	0	-0.045	-0.016	11.983	0.490	0.490	0.000	0.000	0.000	0.000
229	B	232	SER	0	0.007	-0.009	13.325	0.958	0.958	0.000	0.000	0.000	0.000
230	B	233	ILE	0	-0.015	-0.002	11.657	0.315	0.315	0.000	0.000	0.000	0.000
231	B	234	GLU	-1	-0.753	-0.841	14.851	-15.144	-15.144	0.000	0.000	0.000	0.000
232	B	235	LYS	1	0.786	0.891	17.820	13.558	13.558	0.000	0.000	0.000	0.000
233	B	236	LEU	0	0.011	0.003	15.978	0.371	0.371	0.000	0.000	0.000	0.000
234	B	237	MET	0	-0.035	-0.007	15.223	0.613	0.613	0.000	0.000	0.000	0.000
235	B	238	GLU	-1	-0.819	-0.901	19.905	-11.125	-11.125	0.000	0.000	0.000	0.000
236	B	239	ALA	0	-0.019	-0.002	22.324	0.500	0.500	0.000	0.000	0.000	0.000
237	B	240	LEU	0	-0.026	-0.014	18.164	0.093	0.093	0.000	0.000	0.000	0.000
238	B	241	GLY	0	-0.002	0.010	22.526	0.181	0.181	0.000	0.000	0.000	0.000
239	B	242	ALA	0	-0.022	0.002	19.800	0.228	0.228	0.000	0.000	0.000	0.000
240	B	243	LYS	1	0.747	0.852	21.098	12.176	12.176	0.000	0.000	0.000	0.000
241	B	244	LYS	1	0.809	0.897	13.803	16.071	16.071	0.000	0.000	0.000	0.000
242	B	245	ARG	1	0.749	0.861	14.330	16.477	16.477	0.000	0.000	0.000	0.000
243	B	246	LEU	0	-0.004	-0.002	13.750	0.440	0.440	0.000	0.000	0.000	0.000
244	B	247	PHE	0	-0.006	-0.010	11.036	0.162	0.162	0.000	0.000	0.000	0.000
245	B	248	ASP	-1	-0.790	-0.865	11.929	-18.166	-18.166	0.000	0.000	0.000	0.000
246	B	249	TYR	0	0.022	-0.035	13.268	0.904	0.904	0.000	0.000	0.000	0.000
247	B	250	VAL	0	-0.004	-0.011	16.141	-0.365	-0.365	0.000	0.000	0.000	0.000
248	B	251	VAL	0	0.041	0.029	18.865	0.425	0.425	0.000	0.000	0.000	0.000
249	B	252	LYS	1	0.833	0.894	21.392	10.010	10.010	0.000	0.000	0.000	0.000
250	B	290	CYS	0	-0.023	0.026	17.886	-0.446	-0.446	0.000	0.000	0.000	0.000
251	B	254	ASN	0	-0.037	-0.023	22.600	-0.101	-0.101	0.000	0.000	0.000	0.000
252	B	255	GLU	-1	-0.788	-0.879	23.978	-9.812	-9.812	0.000	0.000	0.000	0.000
253	B	256	GLY	0	-0.028	0.019	20.471	-0.133	-0.133	0.000	0.000	0.000	0.000
254	B	257	PRO	0	0.040	-0.001	20.088	-0.351	-0.351	0.000	0.000	0.000	0.000
255	B	258	THR	0	-0.081	-0.049	21.614	-0.008	-0.008	0.000	0.000	0.000	0.000
256	B	259	LEU	0	-0.026	0.008	18.568	0.160	0.160	0.000	0.000	0.000	0.000
257	B	260	PRO	0	0.025	0.015	21.022	-0.124	-0.124	0.000	0.000	0.000	0.000
258	B	261	ASP	-1	-0.805	-0.923	19.550	-13.865	-13.865	0.000	0.000	0.000	0.000
259	B	262	ILE	0	-0.041	-0.011	16.022	0.255	0.255	0.000	0.000	0.000	0.000
260	B	263	SER	0	-0.062	-0.030	17.656	-0.434	-0.434	0.000	0.000	0.000	0.000
261	B	264	PHE	0	0.062	0.020	14.746	-0.438	-0.438	0.000	0.000	0.000	0.000
262	B	265	HIS	0	0.032	0.028	18.071	0.596	0.596	0.000	0.000	0.000	0.000
263	B	266	LEU	0	0.007	-0.002	14.833	0.248	0.248	0.000	0.000	0.000	0.000
264	B	267	GLY	0	0.022	-0.001	18.803	0.608	0.608	0.000	0.000	0.000	0.000
265	B	268	GLY	0	-0.041	-0.022	21.286	0.534	0.534	0.000	0.000	0.000	0.000
266	B	269	LYS	1	0.884	0.954	21.688	13.014	13.014	0.000	0.000	0.000	0.000
267	B	270	GLU	-1	-0.768	-0.866	21.283	-14.526	-14.526	0.000	0.000	0.000	0.000
268	B	271	TYR	0	-0.049	-0.029	16.386	0.309	0.309	0.000	0.000	0.000	0.000
269	B	272	THR	0	-0.005	-0.003	17.371	-0.573	-0.573	0.000	0.000	0.000	0.000
270	B	273	LEU	0	-0.016	0.001	11.822	-0.108	-0.108	0.000	0.000	0.000	0.000
271	B	274	THR	0	0.023	0.011	16.284	0.678	0.678	0.000	0.000	0.000	0.000
272	B	275	SER	0	0.012	-0.010	15.911	-0.903	-0.903	0.000	0.000	0.000	0.000
273	B	276	ALA	0	-0.007	-0.015	15.581	-0.658	-0.658	0.000	0.000	0.000	0.000
274	B	277	ASP	-1	-0.716	-0.825	12.074	-16.795	-16.795	0.000	0.000	0.000	0.000
275	B	278	TYR	0	-0.017	-0.038	10.780	-1.774	-1.774	0.000	0.000	0.000	0.000
276	B	279	VAL	0	-0.021	0.007	12.364	-0.427	-0.427	0.000	0.000	0.000	0.000
277	B	280	PHE	0	0.021	0.012	8.020	0.237	0.237	0.000	0.000	0.000	0.000
278	B	281	GLN	0	-0.001	-0.023	13.984	0.457	0.457	0.000	0.000	0.000	0.000
279	B	282	GLU	-1	-0.762	-0.859	17.453	-11.745	-11.745	0.000	0.000	0.000	0.000
280	B	283	SER	0	-0.016	-0.028	18.928	0.812	0.812	0.000	0.000	0.000	0.000
281	B	284	TYR	0	0.062	0.025	21.840	-0.328	-0.328	0.000	0.000	0.000	0.000
282	B	285	SER	0	0.004	0.009	24.570	0.463	0.463	0.000	0.000	0.000	0.000
283	B	286	SER	0	0.027	0.003	25.648	-0.267	-0.267	0.000	0.000	0.000	0.000
284	B	287	LYS	1	0.890	0.938	26.877	8.703	8.703	0.000	0.000	0.000	0.000
285	B	288	LYS	1	0.818	0.901	21.180	11.588	11.588	0.000	0.000	0.000	0.000
286	B	289	LEU	0	0.008	0.001	20.084	0.160	0.160	0.000	0.000	0.000	0.000
287	B	291	THR	0	0.053	0.022	12.409	0.532	0.532	0.000	0.000	0.000	0.000
288	B	292	LEU	0	0.023	0.024	13.807	0.143	0.143	0.000	0.000	0.000	0.000
289	B	293	ALA	0	0.006	0.011	8.395	-1.023	-1.023	0.000	0.000	0.000	0.000
290	B	294	ILE	0	0.020	0.006	9.353	-1.922	-1.922	0.000	0.000	0.000	0.000
291	B	295	HIS	0	-0.036	-0.022	8.972	1.135	1.135	0.000	0.000	0.000	0.000
292	B	296	ALA	0	0.019	0.016	10.216	-0.609	-0.609	0.000	0.000	0.000	0.000
293	B	297	MET	0	-0.017	-0.022	3.372	-4.373	-3.196	0.394	-0.292	-1.279	-0.002
294	B	298	ASP	-1	-0.832	-0.881	6.398	-19.177	-19.177	0.000	0.000	0.000	0.000
295	B	299	ILE	0	-0.023	-0.003	2.539	-2.717	-0.161	1.602	-0.920	-3.237	0.008
296	B	300	PRO	0	0.040	0.021	2.784	-0.984	1.201	2.420	-0.965	-3.640	0.008
297	B	301	PRO	0	0.017	0.022	4.958	0.609	0.859	-0.001	-0.005	-0.244	0.000
298	B	302	PRO	0	-0.014	-0.013	5.774	-0.628	-0.628	0.000	0.000	0.000	0.000
299	B	303	THR	0	0.004	-0.006	1.814	-9.105	-11.331	8.902	-3.148	-3.528	0.030
300	B	304	GLY	0	0.006	0.004	4.813	-1.125	-1.005	-0.001	-0.009	-0.111	0.000
301	B	305	PRO	0	-0.016	-0.024	6.967	0.480	0.480	0.000	0.000	0.000	0.000
302	B	306	THR	0	-0.052	-0.035	5.933	0.876	0.876	0.000	0.000	0.000	0.000
303	B	307	TRP	0	0.062	0.033	7.782	-0.657	-0.657	0.000	0.000	0.000	0.000
304	B	308	ALA	0	-0.029	0.001	5.236	-0.795	-0.795	0.000	0.000	0.000	0.000
305	B	309	LEU	0	-0.021	-0.016	7.386	1.786	1.786	0.000	0.000	0.000	0.000
306	B	310	GLY	0	0.056	0.032	5.421	-0.898	-0.898	0.000	0.000	0.000	0.000
307	B	311	ALA	0	0.012	-0.013	2.548	4.987	5.300	0.725	-0.303	-0.734	-0.002
308	B	312	THR	0	-0.044	-0.047	4.636	2.738	2.759	0.000	-0.016	-0.004	0.000
309	B	313	PHE	0	-0.029	-0.013	7.905	2.478	2.478	0.000	0.000	0.000	0.000
310	B	314	ILE	0	-0.028	-0.016	5.341	1.375	1.375	0.000	0.000	0.000	0.000
311	B	315	ARG	1	0.836	0.938	5.804	25.257	25.257	0.000	0.000	0.000	0.000
312	B	316	LYS	1	0.788	0.908	9.122	16.796	16.796	0.000	0.000	0.000	0.000
313	B	317	PHE	0	-0.035	-0.027	11.482	1.587	1.587	0.000	0.000	0.000	0.000
314	B	318	TYR	0	0.074	0.056	11.303	-1.755	-1.755	0.000	0.000	0.000	0.000
315	B	319	THR	0	-0.023	-0.022	10.549	0.251	0.251	0.000	0.000	0.000	0.000
316	B	320	GLU	-1	-0.815	-0.872	12.553	-16.077	-16.077	0.000	0.000	0.000	0.000
317	B	321	PHE	0	0.003	-0.003	9.107	0.083	0.083	0.000	0.000	0.000	0.000
318	B	322	ASP	-1	-0.754	-0.862	14.289	-14.734	-14.734	0.000	0.000	0.000	0.000
319	B	323	ARG	1	0.824	0.880	13.638	19.850	19.850	0.000	0.000	0.000	0.000
320	B	324	ARG	1	0.829	0.912	17.276	13.177	13.177	0.000	0.000	0.000	0.000
321	B	325	ASN	0	-0.076	-0.061	20.182	1.395	1.395	0.000	0.000	0.000	0.000
322	B	326	ASN	0	-0.029	-0.004	17.043	-0.182	-0.182	0.000	0.000	0.000	0.000
323	B	327	ARG	1	0.808	0.912	17.158	15.031	15.031	0.000	0.000	0.000	0.000
324	B	328	ILE	0	0.025	0.014	11.597	-0.978	-0.978	0.000	0.000	0.000	0.000
325	B	329	GLY	0	-0.006	-0.007	15.891	1.064	1.064	0.000	0.000	0.000	0.000
326	B	330	PHE	0	0.019	-0.007	11.799	-1.164	-1.164	0.000	0.000	0.000	0.000
327	B	331	ALA	0	0.020	0.013	15.793	1.065	1.065	0.000	0.000	0.000	0.000
328	B	332	LEU	0	-0.014	0.002	15.639	-0.887	-0.887	0.000	0.000	0.000	0.000
329	B	333	ALA	0	0.008	-0.003	12.776	0.296	0.296	0.000	0.000	0.000	0.000
330	B	334	ARG	0	-0.032	-0.001	14.589	-2.162	-2.162	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:1001:0N0)