FMO DATABASE

FMODB ID: 63VLZ

Calculation Name: 3G6Z-B-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (1r,5s)-n-cyclopropyl-7-{4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl}-n-(2,3-dimethylbenzyl)-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

ligand 3-letter code: A7T

PDB ID: 3G6Z

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D (modified ligand charge)
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5194900.936509
FMO2-HF: Nuclear repulsion	5062956.669247
FMO2-HF: Total energy	-131944.267262
FMO2-MP2: Total energy	-132323.792089

3D Structure

Snapshot

Ligand structure

A7T

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.
-131.901	-69.708	70.858	-33.550	-99.508	0.184

Interactive mode: IFIE and PIEDA for fragment #331(B:342:A7T )

Summations of interaction energy for fragment #331(B:342:A7T )

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.
-131.901	-69.708	70.858	-33.55	-99.508	-0.184

Interaction energy analysis for fragmet #331(B:342:A7T )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.184 / q_NPA : -0.058

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	8	SER	1	0.725	0.805	19.244	0.721	0.721	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.049	0.023	17.685	-0.031	-0.031	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.012	0.027	13.054	0.069	0.069	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.023	0.011	15.234	-0.051	-0.051	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.046	-0.025	10.496	-0.077	-0.077	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.045	-0.027	11.404	0.133	0.133	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.022	-0.009	10.089	-0.156	-0.156	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.044	0.026	5.797	0.090	0.090	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.046	0.009	7.218	0.011	0.011	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.817	-0.900	8.845	-0.451	-0.451	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.109	-0.052	3.979	-0.247	-0.043	0.000	-0.019	-0.185	0.000
12	B	19	GLN	0	0.021	0.025	2.451	-4.001	-1.568	1.887	-1.208	-3.113	-0.003
13	B	20	TYR	0	0.022	0.004	5.093	-0.083	0.057	-0.001	-0.005	-0.134	0.000
14	B	21	TYR	0	0.010	0.001	6.722	-0.304	-0.304	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.046	0.025	8.444	0.104	0.104	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.964	-0.984	10.308	-1.146	-1.146	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.048	-0.015	9.506	0.062	0.062	0.000	0.000	0.000	0.000
18	B	25	GLY	0	0.005	0.006	12.879	-0.055	-0.055	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.024	-0.014	9.214	0.056	0.056	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.045	0.022	13.512	-0.024	-0.024	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.118	-0.038	16.291	-0.038	-0.038	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.033	-0.011	19.841	0.034	0.034	0.000	0.000	0.000	0.000
23	B	30	PRO	0	-0.008	-0.013	16.843	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.031	0.032	12.729	-0.093	-0.093	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.004	0.002	12.162	0.066	0.066	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.015	-0.015	6.877	-0.097	-0.097	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.919	0.973	6.896	2.242	2.242	0.000	0.000	0.000	0.000
28	B	35	VAL	0	0.005	0.008	6.068	-0.419	-0.419	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.065	0.039	2.578	-2.153	-0.567	1.366	-0.437	-2.515	0.002
30	B	37	PHE	0	-0.021	-0.014	4.732	-0.167	-0.026	-0.001	-0.007	-0.134	0.000
31	B	38	ASP	-1	-0.728	-0.854	2.150	-32.048	-29.102	8.719	-4.496	-7.169	-0.052
32	B	39	THR	0	-0.020	-0.027	4.617	-0.036	0.163	-0.001	-0.020	-0.178	0.000
33	B	40	GLY	0	0.022	0.023	2.398	1.833	2.276	0.767	-0.296	-0.915	-0.001
34	B	41	SER	0	-0.076	-0.045	2.152	-1.286	1.414	3.156	-1.754	-4.102	-0.017
35	B	42	SER	0	0.023	-0.015	4.148	-0.056	0.166	0.002	-0.050	-0.174	0.000
36	B	43	ASN	0	-0.023	-0.003	5.217	0.623	0.623	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.023	0.015	5.623	-0.613	-0.613	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.009	-0.004	2.554	-6.336	-1.965	3.344	-1.599	-6.116	-0.008
39	B	46	VAL	0	0.020	0.018	3.430	0.687	1.555	0.538	-0.293	-1.113	0.000
40	B	47	PRO	0	0.055	0.032	2.130	-0.920	0.135	1.715	-0.211	-2.558	-0.001
41	B	48	SER	0	-0.005	0.016	4.451	-0.281	-0.207	0.011	0.014	-0.099	0.000
42	B	49	SER	0	0.039	0.013	7.914	-0.187	-0.187	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.878	0.936	10.783	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.072	-0.024	3.897	-2.235	-1.871	0.001	-0.066	-0.299	0.000
45	B	52	SER	0	0.027	0.019	9.668	-0.255	-0.255	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.924	0.957	8.519	1.566	1.566	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.040	-0.022	11.800	-0.039	-0.039	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.032	0.027	9.198	0.179	0.179	0.000	0.000	0.000	0.000
49	B	56	THR	0	-0.003	-0.023	8.781	-0.362	-0.362	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.047	0.024	4.664	-0.475	-0.356	-0.001	-0.005	-0.113	0.000
51	B	59	VAL	0	-0.044	-0.010	6.117	-0.062	-0.062	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.040	-0.028	7.031	0.395	0.395	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.001	0.030	3.018	-3.448	-1.397	1.594	-1.012	-2.633	-0.013
54	B	62	LYS	1	0.908	0.944	5.617	3.143	3.143	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.047	-0.027	6.063	-0.488	-0.488	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.020	0.004	8.230	0.137	0.137	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.804	-0.901	10.105	-0.317	-0.317	0.000	0.000	0.000	0.000
58	B	66	ALA	0	0.000	-0.010	13.448	0.010	0.010	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.148	-0.076	15.124	0.022	0.022	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.881	-0.923	17.094	-0.445	-0.445	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.114	-0.091	16.497	-0.020	-0.020	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.028	-0.025	18.477	0.030	0.030	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.056	-0.031	18.547	0.016	0.016	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.016	0.024	14.338	0.024	0.024	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.887	0.945	17.290	0.165	0.165	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.031	0.017	17.011	0.002	0.002	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.852	0.913	15.597	-0.073	-0.073	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.007	0.000	14.887	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.030	-0.006	13.754	0.012	0.012	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.909	-0.948	12.147	0.642	0.642	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.017	-0.015	7.693	-0.030	-0.030	0.000	0.000	0.000	0.000
72	B	80	THR	0	-0.040	-0.026	7.310	0.029	0.029	0.000	0.000	0.000	0.000
73	B	81	LEU	0	0.021	0.026	2.692	-3.902	-1.733	2.099	-0.911	-3.358	0.011
74	B	82	ARG	1	0.912	0.954	6.174	-1.860	-1.860	0.000	0.000	0.000	0.000
75	B	83	TYR	0	0.066	0.032	2.287	-6.874	-3.726	1.107	-1.083	-3.172	0.003
76	B	84	SER	0	0.005	-0.006	6.143	-1.025	-1.025	0.000	0.000	0.000	0.000
77	B	85	THR	0	-0.037	-0.038	7.159	-0.439	-0.439	0.000	0.000	0.000	0.000
78	B	86	GLY	0	0.002	0.005	8.407	-0.830	-0.830	0.000	0.000	0.000	0.000
79	B	87	THR	0	-0.048	-0.031	7.572	0.949	0.949	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.045	0.033	2.644	-2.231	-0.594	0.667	-0.503	-1.801	0.001
81	B	89	SER	0	-0.004	-0.007	5.883	-0.254	-0.254	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.076	0.018	7.185	-0.092	-0.092	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.029	0.002	8.197	-0.027	-0.027	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.012	0.003	9.967	-0.034	-0.034	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.012	-0.019	11.560	-0.015	-0.015	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.032	-0.019	13.089	-0.019	-0.019	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.661	-0.795	14.407	-0.305	-0.305	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.016	-0.005	15.835	-0.013	-0.013	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.014	0.000	11.321	-0.017	-0.017	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.018	-0.012	15.363	0.008	0.008	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.055	0.012	13.878	-0.061	-0.061	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.102	0.051	16.144	0.021	0.021	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.048	0.032	18.530	0.021	0.021	0.000	0.000	0.000	0.000
94	B	102	ILE	0	0.026	0.026	19.075	0.050	0.050	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.013	-0.003	19.405	-0.019	-0.019	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.039	0.029	16.953	0.033	0.033	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.049	-0.014	17.574	0.011	0.011	0.000	0.000	0.000	0.000
98	B	106	GLN	0	-0.015	-0.014	12.059	-0.075	-0.075	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.061	-0.036	13.468	0.073	0.073	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.004	0.006	7.900	-0.120	-0.120	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.015	0.007	6.892	-0.016	-0.016	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.795	-0.900	5.880	0.262	0.327	-0.001	-0.002	-0.063	0.000
103	B	111	VAL	0	-0.018	-0.026	2.572	-0.836	-0.995	3.140	-0.629	-2.352	0.003
104	B	112	THR	0	0.002	-0.018	5.272	-0.557	-0.486	-0.001	-0.009	-0.062	0.000
105	B	113	GLU	-1	-0.928	-0.965	7.578	0.764	0.764	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.017	-0.003	3.255	-1.081	1.026	0.826	-0.546	-2.387	0.004
107	B	115	PRO	0	-0.037	0.004	5.961	-0.749	-0.749	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.034	0.021	7.334	-0.213	-0.213	0.000	0.000	0.000	0.000
109	B	117	LEU	0	0.013	0.022	6.068	-0.591	-0.591	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.034	0.016	2.153	-1.264	-0.249	2.803	-0.920	-2.898	0.004
111	B	119	PHE	0	0.033	-0.004	2.348	-10.122	-4.095	6.902	-2.737	-10.191	-0.001
112	B	120	MET	0	0.012	0.010	2.794	-5.385	-3.701	0.353	-0.676	-1.362	-0.010
113	B	121	LEU	0	-0.054	-0.029	3.074	-0.651	0.076	0.093	-0.121	-0.699	0.000
114	B	122	ALA	0	-0.025	0.007	2.276	-2.655	-0.246	2.523	-1.568	-3.364	-0.007
115	B	123	GLU	-1	-0.866	-0.939	3.115	-2.591	-2.616	0.106	0.475	-0.556	-0.001
116	B	124	PHE	0	-0.121	-0.057	2.565	-8.309	-2.622	4.332	-1.917	-8.102	0.001
117	B	125	ASP	-1	-0.805	-0.943	2.453	-11.271	-8.932	1.512	-1.433	-2.418	-0.021
118	B	126	GLY	0	0.028	0.001	2.655	-4.410	-2.122	3.830	-1.905	-4.213	-0.010
119	B	127	VAL	0	-0.042	-0.010	2.097	-4.517	-3.161	8.705	-1.667	-8.395	0.005
120	B	128	VAL	0	0.016	-0.006	4.642	-0.245	0.054	0.000	-0.030	-0.268	0.000
121	B	129	GLY	0	0.016	0.017	5.869	-0.831	-0.831	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.068	-0.042	6.505	1.188	1.188	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.022	0.017	7.736	0.377	0.377	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.015	-0.002	8.571	0.382	0.382	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.057	0.026	10.944	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.968	-0.988	13.061	-0.351	-0.351	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.065	-0.032	7.214	-0.245	-0.245	0.000	0.000	0.000	0.000
128	B	136	ALA	0	0.017	0.029	8.893	0.045	0.045	0.000	0.000	0.000	0.000
129	B	137	ILE	0	0.023	0.008	6.150	0.210	0.210	0.000	0.000	0.000	0.000
130	B	138	GLY	0	-0.011	-0.018	9.932	-0.142	-0.142	0.000	0.000	0.000	0.000
131	B	139	ARG	1	0.878	0.937	12.710	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.018	0.006	11.073	-0.052	-0.052	0.000	0.000	0.000	0.000
133	B	141	THR	0	0.004	-0.013	12.698	-0.075	-0.075	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.062	0.051	10.971	0.049	0.049	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.064	0.027	11.581	0.076	0.076	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.028	0.001	13.054	0.087	0.087	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.846	-0.913	15.015	-0.666	-0.666	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.040	-0.037	15.868	0.118	0.118	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.012	-0.009	15.966	0.047	0.047	0.000	0.000	0.000	0.000
140	B	148	ILE	0	0.023	0.014	17.906	0.049	0.049	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.102	-0.039	21.021	0.069	0.069	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.057	-0.039	22.209	0.013	0.013	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.027	-0.006	24.516	0.028	0.028	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.026	-0.017	23.029	0.013	0.013	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.059	-0.021	19.141	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.927	0.968	23.679	0.495	0.495	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.889	-0.943	22.977	-0.423	-0.423	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.895	-0.937	19.995	-0.619	-0.619	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.046	-0.028	17.733	-0.046	-0.046	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.004	-0.004	10.778	0.017	0.017	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.004	0.064	15.044	-0.033	-0.033	0.000	0.000	0.000	0.000
152	B	160	PHE	0	0.041	0.007	8.498	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.047	0.024	13.951	0.054	0.054	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.047	-0.043	7.213	0.111	0.111	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.058	0.037	13.240	0.129	0.129	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.899	0.946	13.259	0.418	0.418	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.837	-0.921	12.267	-0.703	-0.703	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.106	-0.049	14.598	0.067	0.067	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.897	-0.947	17.720	-0.335	-0.335	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.089	-0.046	20.106	0.051	0.051	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.022	-0.024	21.399	-0.024	-0.024	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.020	-0.013	22.160	-0.039	-0.039	0.000	0.000	0.000	0.000
163	B	171	SER	0	0.000	-0.001	18.596	0.022	0.022	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.001	0.031	17.812	-0.037	-0.037	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.044	0.018	14.324	0.015	0.015	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.068	0.010	13.486	-0.053	-0.053	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.042	-0.018	14.764	0.048	0.048	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.032	0.040	11.030	-0.032	-0.032	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.036	-0.018	14.138	0.121	0.121	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.013	-0.029	13.777	-0.062	-0.062	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.010	-0.010	17.491	0.085	0.085	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.027	-0.025	19.786	0.082	0.082	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.049	0.009	19.581	-0.096	-0.096	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.867	-0.932	20.995	-0.582	-0.582	0.000	0.000	0.000	0.000
175	B	183	PRO	0	-0.032	-0.030	22.584	-0.010	-0.010	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.036	-0.019	24.635	0.047	0.047	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.004	0.003	20.380	0.029	0.029	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.032	0.004	21.407	-0.037	-0.037	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.968	-0.972	23.368	-0.332	-0.332	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.058	-0.023	25.732	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.005	-0.021	26.418	-0.027	-0.027	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.013	0.018	19.345	0.012	0.012	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.029	-0.008	22.357	0.062	0.062	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.041	-0.024	20.024	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.034	-0.007	17.777	0.075	0.075	0.000	0.000	0.000	0.000
186	B	194	ASN	0	0.013	0.004	18.394	-0.105	-0.105	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.039	-0.011	13.380	0.010	0.010	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.038	-0.015	14.706	0.078	0.078	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.918	0.962	13.229	0.271	0.271	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.045	0.023	14.773	-0.079	-0.079	0.000	0.000	0.000	0.000
191	B	199	GLY	0	-0.013	-0.004	12.958	0.121	0.121	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.004	-0.021	8.021	-0.106	-0.106	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.011	0.015	8.059	0.412	0.412	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.050	-0.027	9.468	-0.139	-0.139	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.019	0.006	11.240	0.087	0.087	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.001	-0.013	14.106	0.081	0.081	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.052	-0.017	14.379	-0.081	-0.081	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.897	0.934	17.358	0.209	0.209	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.069	0.052	19.888	0.027	0.027	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.038	-0.019	16.527	-0.047	-0.047	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.012	-0.004	19.908	0.049	0.049	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.028	0.026	21.483	-0.013	-0.013	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.001	-0.011	23.715	0.008	0.008	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.036	-0.019	26.726	-0.017	-0.017	0.000	0.000	0.000	0.000
205	B	213	SER	0	-0.037	-0.005	26.718	0.000	0.000	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.022	-0.011	23.834	0.007	0.007	0.000	0.000	0.000	0.000
207	B	215	LEU	0	-0.037	0.002	22.016	0.013	0.013	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.013	-0.012	18.185	0.046	0.046	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.098	-0.040	15.574	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.863	-0.929	20.104	0.163	0.163	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.950	-0.972	23.040	0.122	0.122	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.060	-0.007	20.213	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.004	-0.003	12.251	-0.085	-0.085	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.043	0.017	10.918	0.100	0.100	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.021	-0.009	3.722	-0.190	0.052	0.004	-0.034	-0.212	0.000
216	B	225	VAL	0	0.011	0.002	8.148	0.123	0.123	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.825	-0.907	2.595	-7.037	-5.483	4.804	-2.245	-4.114	-0.027
218	B	227	THR	0	0.009	-0.028	5.749	-0.192	-0.192	0.000	0.000	0.000	0.000
219	B	228	GLY	0	0.029	0.036	2.742	0.928	1.898	0.407	-0.367	-1.010	0.001
220	B	229	ALA	0	-0.009	0.014	2.424	-9.943	-4.973	3.202	-2.761	-5.411	-0.042
221	B	230	SER	0	-0.002	-0.018	2.621	-0.599	0.770	0.351	-0.479	-1.241	-0.005
222	B	231	TYR	0	-0.025	-0.016	4.612	-0.015	0.155	-0.001	-0.014	-0.156	0.000
223	B	232	ILE	0	-0.027	0.006	7.223	-0.227	-0.227	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.009	-0.009	6.380	0.360	0.360	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.074	0.026	9.038	-0.305	-0.305	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.039	0.064	10.936	0.225	0.225	0.000	0.000	0.000	0.000
227	B	236	THR	0	-0.005	-0.058	12.629	-0.044	-0.044	0.000	0.000	0.000	0.000
228	B	237	SER	0	-0.005	0.007	14.472	-0.065	-0.065	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.036	-0.058	15.296	-0.099	-0.099	0.000	0.000	0.000	0.000
230	B	239	ILE	0	-0.020	-0.008	12.938	-0.084	-0.084	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.927	-0.959	16.285	0.753	0.753	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.962	0.989	19.326	-0.367	-0.367	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.009	-0.001	16.141	-0.048	-0.048	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.007	-0.018	15.898	-0.076	-0.076	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-0.966	-0.978	20.474	0.340	0.340	0.000	0.000	0.000	0.000
236	B	245	ALA	0	-0.039	-0.020	23.393	-0.032	-0.032	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.031	-0.006	19.451	-0.033	-0.033	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.021	0.002	23.755	-0.023	-0.023	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.027	-0.008	20.025	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.883	0.923	21.285	-0.344	-0.344	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.984	1.013	16.541	-1.126	-1.126	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.879	0.944	14.802	-0.589	-0.589	0.000	0.000	0.000	0.000
243	B	252	LEU	0	0.007	-0.011	15.106	0.043	0.043	0.000	0.000	0.000	0.000
244	B	253	PHE	0	-0.002	-0.012	11.442	-0.036	-0.036	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.837	-0.905	11.999	1.166	1.166	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.017	-0.007	14.220	-0.054	-0.054	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.045	-0.021	16.200	-0.050	-0.050	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.093	0.059	18.662	0.003	0.003	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.871	0.945	21.324	-0.167	-0.167	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.017	-0.001	18.103	-0.037	-0.037	0.000	0.000	0.000	0.000
251	B	260	ASN	0	-0.027	-0.028	23.314	-0.007	-0.007	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.871	-0.960	25.671	0.151	0.151	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.005	0.030	22.582	0.005	0.005	0.000	0.000	0.000	0.000
254	B	263	PRO	0	0.019	-0.010	23.222	-0.012	-0.012	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.041	-0.016	25.406	-0.016	-0.016	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.050	-0.002	21.040	0.012	0.012	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.006	0.008	23.983	-0.029	-0.029	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.841	-0.914	23.157	-0.073	-0.073	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.024	-0.007	17.619	0.041	0.041	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.042	-0.034	20.106	-0.047	-0.047	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.017	0.002	14.619	0.036	0.036	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.060	0.035	18.770	-0.075	-0.075	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.014	-0.003	15.677	-0.004	-0.004	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.018	0.002	19.651	-0.014	-0.014	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.048	-0.038	22.047	0.039	0.039	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.925	0.971	22.936	0.374	0.374	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.856	-0.926	22.477	-0.113	-0.113	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.072	-0.031	18.573	-0.039	-0.039	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.061	0.027	19.616	0.016	0.016	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.059	-0.019	15.170	-0.049	-0.049	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.026	0.017	19.900	0.050	0.050	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.049	0.024	19.861	-0.025	-0.025	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.003	-0.013	19.275	0.013	0.013	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.839	-0.926	16.942	-0.335	-0.335	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.065	-0.068	14.740	-0.019	-0.019	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.023	-0.002	15.355	0.112	0.112	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.041	0.034	9.847	-0.036	-0.036	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.044	-0.038	15.605	0.052	0.052	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.838	-0.919	14.865	-0.057	-0.057	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.071	-0.050	19.001	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.105	0.052	22.633	0.014	0.014	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.065	-0.023	25.465	0.011	0.011	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.081	0.023	25.823	0.010	0.010	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.870	0.931	27.685	-0.039	-0.039	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.923	0.962	22.338	-0.066	-0.066	0.000	0.000	0.000	0.000
286	B	295	LEU	0	-0.011	0.004	20.175	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.047	0.018	12.519	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.037	0.024	14.811	-0.093	-0.093	0.000	0.000	0.000	0.000
289	B	299	ALA	0	-0.004	0.008	10.777	0.161	0.161	0.000	0.000	0.000	0.000
290	B	300	ILE	0	-0.004	-0.011	11.196	-0.130	-0.130	0.000	0.000	0.000	0.000
291	B	301	HIS	0	0.000	0.008	9.283	0.402	0.402	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.014	-0.013	10.734	-0.181	-0.181	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.002	-0.015	4.964	1.179	1.179	0.000	0.000	0.000	0.000
294	B	304	ASP	-1	-0.834	-0.873	8.281	1.178	1.178	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.019	-0.008	4.599	0.243	0.401	-0.001	-0.004	-0.153	0.000
296	B	306	PRO	0	0.028	0.024	6.615	-0.440	-0.440	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.016	0.012	8.747	-0.129	-0.129	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.033	-0.034	9.918	0.197	0.197	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.007	-0.007	6.053	-0.074	-0.074	0.000	0.000	0.000	0.000
300	B	310	GLY	0	0.030	0.028	9.122	-0.163	-0.163	0.000	0.000	0.000	0.000
301	B	311	PRO	0	-0.013	-0.020	9.970	-0.017	-0.017	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.058	-0.041	7.517	-0.212	-0.212	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.036	0.025	9.391	0.235	0.235	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.020	0.007	5.445	-0.194	-0.194	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.013	-0.023	7.555	0.243	0.243	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.076	0.042	6.827	-0.350	-0.350	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.009	-0.007	6.927	0.297	0.297	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.046	-0.035	8.750	0.122	0.122	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.025	-0.007	11.213	0.122	0.122	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.006	-0.012	9.398	0.046	0.046	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.864	0.941	9.112	0.774	0.774	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.848	0.951	14.071	0.398	0.398	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.058	-0.029	16.403	0.095	0.095	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.064	0.002	15.970	-0.121	-0.121	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.003	-0.017	12.679	0.061	0.061	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.891	-0.953	14.970	-0.837	-0.837	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.013	-0.004	9.984	0.022	0.022	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.763	-0.883	14.746	-0.603	-0.603	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.912	0.923	14.055	0.923	0.923	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.934	0.991	17.639	0.456	0.456	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.112	-0.087	20.821	0.098	0.098	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.030	0.002	17.248	-0.030	-0.030	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.934	0.979	17.656	0.572	0.572	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.027	0.012	12.202	-0.098	-0.098	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.014	-0.014	16.327	0.121	0.121	0.000	0.000	0.000	0.000
326	B	336	PHE	0	-0.006	-0.004	13.959	-0.078	-0.078	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.018	0.004	18.931	0.082	0.082	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.063	-0.027	20.301	-0.042	-0.042	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.021	0.004	18.592	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	340	ARG	0	-0.002	0.005	20.692	-0.055	-0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(B:342:A7T )