FMO DATABASE

FMODB ID: YQG62

Calculation Name: 3VYE-A-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-n-(3-methylbutyl)piperidine-3-carboxamide

ligand 3-letter code: VYE

PDB ID: 3VYE

Chain ID: A

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	-5195370.438804
FMO2-HF: Nuclear repulsion	5064363.342515
FMO2-HF: Total energy	-131007.096289
FMO2-MP2: Total energy	-131385.399412

3D Structure

Snapshot

Ligand structure

VYE

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.
-122.155	-103.281	90.678	-32.913	-76.644	0.112

Interactive mode: IFIE and PIEDA for fragment #331(A:402:VYE )

Summations of interaction energy for fragment #331(A:402:VYE )

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.
-122.155	-103.281	90.678	-32.913	-76.644	-0.112

Interaction energy analysis for fragmet #331(A:402:VYE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.109 / q_NPA : -0.032

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	A	8	SER	1	0.806	0.896	19.745	1.377	1.377	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.034	0.026	18.373	-0.049	-0.049	0.000	0.000	0.000	0.000
3	A	10	VAL	0	-0.006	-0.004	13.041	0.139	0.139	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.022	0.007	15.561	-0.108	-0.108	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.036	-0.016	10.784	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.035	0.013	11.913	0.270	0.270	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.052	-0.026	10.081	-0.459	-0.459	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.050	0.032	5.077	0.351	0.351	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.005	-0.029	6.326	-0.178	-0.178	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.828	-0.886	8.742	-0.740	-0.740	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.104	-0.055	4.182	-0.483	-0.321	0.000	-0.018	-0.144	0.000
12	A	19	GLN	0	0.017	0.004	2.653	-3.010	-0.952	1.506	-0.875	-2.689	-0.003
13	A	20	TYR	0	0.006	0.006	5.104	0.622	0.726	-0.001	-0.005	-0.099	0.000
14	A	21	TYR	0	0.008	0.000	7.906	-0.616	-0.616	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.064	0.034	9.476	0.346	0.346	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.950	-0.972	11.293	-1.206	-1.206	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.027	-0.008	11.216	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.027	-0.016	14.423	0.138	0.138	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.014	-0.009	13.309	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.036	0.012	17.797	0.095	0.095	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.098	-0.049	21.364	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.064	-0.008	24.721	0.040	0.040	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.007	0.003	20.580	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.036	0.035	18.708	0.058	0.058	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.015	-0.018	16.629	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.024	0.027	11.689	0.151	0.151	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.984	1.022	10.848	0.672	0.672	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.022	-0.008	7.249	0.153	0.153	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.066	0.033	3.282	-0.801	0.144	0.093	-0.153	-0.885	0.000
30	A	37	PHE	0	-0.002	-0.012	5.099	-0.439	-0.303	-0.001	-0.005	-0.130	0.000
31	A	38	ASP	-1	-0.665	-0.799	1.811	-42.172	-44.723	18.030	-6.997	-8.482	-0.077
32	A	39	THR	0	-0.041	-0.007	4.573	-0.585	-0.323	0.000	-0.031	-0.230	0.000
33	A	40	GLY	0	0.022	0.005	2.295	2.197	3.637	1.823	-1.546	-1.716	-0.002
34	A	41	SER	0	-0.100	-0.061	2.060	-12.405	-7.920	6.191	-3.902	-6.773	-0.043
35	A	42	SER	0	0.018	-0.023	3.086	1.728	1.249	0.065	0.988	-0.575	-0.001
36	A	43	ASN	0	0.003	0.010	5.037	0.727	0.887	-0.001	-0.001	-0.158	0.000
37	A	44	VAL	0	0.032	0.023	6.965	-0.832	-0.832	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.041	-0.029	3.569	0.314	0.847	0.004	-0.057	-0.480	0.000
39	A	46	VAL	0	0.045	0.029	8.487	-0.335	-0.335	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.008	0.017	9.537	0.181	0.181	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.035	0.013	11.783	-0.144	-0.144	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.033	0.026	15.271	0.124	0.124	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.932	0.944	18.144	0.039	0.039	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.036	0.005	9.985	0.002	0.002	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.018	0.026	16.754	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.900	0.928	16.702	-0.254	-0.254	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.008	-0.003	17.630	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.043	-0.005	12.230	0.178	0.178	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.014	-0.024	12.451	-0.103	-0.103	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.053	0.019	8.290	-0.143	-0.143	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.077	-0.033	12.696	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.080	-0.049	10.824	-0.097	-0.097	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.035	0.038	7.025	0.166	0.166	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.794	0.893	11.897	0.594	0.594	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.050	-0.035	13.862	0.013	0.013	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.037	-0.018	15.379	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.866	-0.944	17.103	0.005	0.005	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.027	-0.019	20.649	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.073	-0.038	22.117	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.914	-0.936	23.802	-0.180	-0.180	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.106	-0.073	22.539	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.050	-0.024	24.795	0.026	0.026	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.080	-0.028	23.266	0.020	0.020	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.010	0.007	20.285	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.888	0.949	21.831	0.508	0.508	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.064	0.031	20.851	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.785	0.884	16.972	0.388	0.388	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.034	0.009	17.867	0.036	0.036	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.029	0.003	14.445	0.048	0.048	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.891	-0.946	11.273	0.713	0.713	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.013	-0.012	6.986	-0.175	-0.175	0.000	0.000	0.000	0.000
72	A	80	THR	0	0.017	0.011	6.593	0.269	0.269	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.054	-0.029	3.503	-0.948	-0.298	0.036	-0.132	-0.554	0.000
74	A	82	ARG	1	0.938	0.965	2.983	-2.386	-1.696	0.057	-0.197	-0.549	0.000
75	A	83	TYR	0	0.068	0.030	1.986	-13.188	-7.508	17.124	-6.523	-16.282	0.002
76	A	84	SER	0	-0.008	-0.013	1.839	-9.570	-13.279	8.937	-0.263	-4.965	0.028
77	A	85	THR	0	-0.017	-0.019	1.735	-15.637	-20.225	13.810	-4.603	-4.619	0.034
78	A	86	GLY	0	0.024	0.013	4.946	-2.350	-2.110	-0.001	-0.011	-0.229	0.000
79	A	87	THR	0	-0.044	-0.026	5.673	0.691	0.691	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.004	0.015	6.039	-0.262	-0.262	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.018	0.005	7.955	-0.260	-0.260	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.085	0.046	10.500	-0.070	-0.070	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.043	0.004	12.884	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.009	-0.005	10.364	-0.121	-0.121	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.036	-0.043	14.039	0.117	0.117	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.002	-0.006	15.951	-0.092	-0.092	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.658	-0.777	18.476	-0.507	-0.507	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.050	-0.033	19.482	-0.108	-0.108	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.043	0.021	13.678	0.012	0.012	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.070	-0.037	17.449	0.013	0.013	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.056	0.020	13.752	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.055	0.032	16.296	0.030	0.030	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.026	-0.021	18.304	0.056	0.056	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.036	-0.010	19.069	0.100	0.100	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.005	-0.001	19.556	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.034	0.026	17.519	0.042	0.042	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.041	-0.015	19.412	0.022	0.022	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.007	-0.002	13.099	-0.071	-0.071	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.030	-0.014	13.828	0.194	0.194	0.000	0.000	0.000	0.000
100	A	108	PHE	0	0.000	-0.013	11.974	-0.262	-0.262	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.014	0.005	10.845	0.208	0.208	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.790	-0.889	11.827	-0.270	-0.270	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.004	-0.007	8.551	0.141	0.141	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.012	-0.030	11.936	-0.095	-0.095	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.934	-0.969	12.678	1.380	1.380	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.025	0.015	6.715	0.207	0.207	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.014	-0.005	7.538	-0.384	-0.384	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.032	0.005	7.427	0.296	0.296	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.029	0.022	6.657	-0.248	-0.248	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.046	-0.006	2.938	-1.954	-1.072	1.521	-0.487	-1.916	0.004
111	A	119	PHE	0	0.067	0.001	3.121	-4.813	-2.452	1.539	-0.996	-2.904	-0.007
112	A	120	MET	0	-0.010	0.020	4.233	-0.978	-0.878	0.000	-0.006	-0.094	0.000
113	A	121	LEU	0	-0.101	-0.046	3.594	-0.419	0.019	0.006	-0.063	-0.382	0.000
114	A	122	ALA	0	-0.023	0.003	2.712	-4.449	-2.164	0.423	-1.057	-1.651	-0.006
115	A	123	GLU	-1	-0.902	-0.951	3.899	-0.605	-0.389	0.015	-0.019	-0.212	0.000
116	A	124	PHE	0	-0.074	-0.031	2.317	-4.943	-1.702	3.642	-1.236	-5.647	0.003
117	A	125	ASP	-1	-0.777	-0.912	7.163	-0.211	-0.211	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.000	-0.022	6.747	0.582	0.582	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.049	-0.002	2.432	-1.841	-1.081	2.007	-0.410	-2.357	-0.002
120	A	128	VAL	0	-0.012	-0.014	4.831	0.999	1.113	-0.001	-0.011	-0.102	0.000
121	A	129	GLY	0	-0.012	-0.008	6.006	-0.975	-0.975	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.070	-0.038	6.820	1.704	1.704	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.057	0.024	6.752	0.520	0.520	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.036	0.003	7.681	0.956	0.956	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.039	0.022	7.058	-0.391	-0.391	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.922	-0.966	7.984	-2.054	-2.054	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.008	-0.012	3.007	-0.393	0.259	0.073	-0.127	-0.599	0.000
128	A	136	ALA	0	-0.031	0.011	3.193	-1.704	-0.663	0.074	-0.524	-0.591	-0.005
129	A	137	ILE	0	-0.007	-0.007	2.537	0.179	0.289	1.395	-0.224	-1.281	0.002
130	A	138	GLY	0	0.010	-0.004	5.562	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.865	0.924	8.610	1.174	1.174	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.000	0.012	9.319	0.082	0.082	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.006	-0.003	10.055	-0.242	-0.242	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.053	0.044	8.705	0.100	0.100	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.078	0.022	10.902	0.282	0.282	0.000	0.000	0.000	0.000
136	A	144	PHE	0	-0.007	-0.001	12.883	0.208	0.208	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.835	-0.927	12.557	-2.187	-2.187	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.004	-0.013	15.262	0.329	0.329	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.006	0.002	16.531	0.166	0.166	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.021	-0.002	17.973	0.164	0.164	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.060	-0.032	19.036	0.152	0.152	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.086	-0.038	21.463	0.094	0.094	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.011	0.012	23.672	0.061	0.061	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.011	-0.014	23.794	0.061	0.061	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.061	-0.025	19.285	0.022	0.022	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.867	0.946	23.741	0.962	0.962	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.890	-0.952	22.231	-1.070	-1.070	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.867	-0.953	18.699	-1.752	-1.752	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.014	0.018	17.095	-0.098	-0.098	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.013	0.003	10.474	0.105	0.105	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.023	0.008	14.800	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.021	-0.019	8.491	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.022	0.016	13.545	0.130	0.130	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.036	-0.041	7.149	0.075	0.075	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.048	0.037	13.905	0.199	0.199	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.868	0.912	13.796	0.671	0.671	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.827	-0.885	14.423	-0.681	-0.681	0.000	0.000	0.000	0.000
158	A	166	SER	0	0.151	-0.056	15.615	0.091	0.091	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.920	-0.877	18.856	-0.449	-0.449	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.154	-0.070	21.973	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.103	-0.062	23.870	0.001	0.001	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.028	-0.025	21.394	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.036	-0.014	18.060	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	172	LEU	0	0.008	0.029	17.536	-0.073	-0.073	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.018	0.024	14.041	0.096	0.096	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.054	0.003	13.984	-0.109	-0.109	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.053	-0.035	15.005	0.063	0.063	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.029	0.040	10.305	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.031	-0.001	14.724	0.195	0.195	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.017	-0.023	14.330	-0.115	-0.115	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.008	-0.024	17.984	0.176	0.176	0.000	0.000	0.000	0.000
172	A	180	GLY	0	0.036	0.015	19.401	0.144	0.144	0.000	0.000	0.000	0.000
173	A	181	SER	0	-0.003	0.004	18.978	-0.136	-0.136	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.830	-0.921	20.530	-0.967	-0.967	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.040	-0.033	22.518	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.051	-0.025	24.317	0.063	0.063	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.027	-0.013	20.084	0.068	0.068	0.000	0.000	0.000	0.000
178	A	186	TYR	0	0.018	0.018	20.968	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.961	-0.966	22.886	-0.563	-0.563	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.029	-0.022	25.001	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.059	-0.038	26.276	-0.029	-0.029	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.055	0.037	18.515	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.076	-0.047	21.559	0.118	0.118	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.022	-0.009	19.424	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.043	-0.005	17.445	0.146	0.146	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.003	-0.007	18.225	-0.162	-0.162	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.006	0.000	12.757	0.041	0.041	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.073	-0.018	13.835	0.160	0.160	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.923	0.961	10.022	1.777	1.777	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.002	0.006	12.900	-0.243	-0.243	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.056	0.011	10.350	0.135	0.135	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.023	-0.030	6.663	-0.492	-0.492	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.017	0.020	7.937	1.043	1.043	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.047	-0.028	8.921	-0.182	-0.182	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.017	0.000	10.773	0.166	0.166	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.008	-0.011	14.213	0.152	0.152	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.056	-0.007	14.754	-0.131	-0.131	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.858	0.901	17.580	0.622	0.622	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.091	0.055	20.197	0.050	0.050	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.034	-0.010	17.269	-0.078	-0.078	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.000	0.004	20.503	0.068	0.068	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.024	0.021	21.024	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.018	0.016	23.665	0.033	0.033	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.057	-0.027	26.900	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	213	SER	0	0.007	0.001	27.513	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.036	-0.004	25.095	0.007	0.007	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.056	-0.024	23.884	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	216	LEU	0	0.013	0.011	19.266	0.075	0.075	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.125	-0.054	16.335	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.843	-0.931	20.681	0.084	0.084	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.961	-0.966	23.466	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.045	-0.007	20.854	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.022	-0.001	12.019	-0.151	-0.151	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.063	0.027	11.690	0.213	0.213	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.041	-0.015	4.653	-0.373	-0.240	-0.001	-0.002	-0.130	0.000
216	A	225	VAL	0	-0.004	0.006	8.495	0.454	0.454	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.812	-0.925	2.644	-5.357	-8.146	8.818	-1.904	-4.125	-0.022
218	A	227	THR	0	0.009	-0.015	5.393	0.239	0.412	-0.001	-0.009	-0.163	0.000
219	A	228	GLY	0	0.026	0.039	2.464	1.001	1.390	0.909	-0.166	-1.133	-0.001
220	A	229	ALA	0	-0.043	0.006	2.542	-1.931	-0.149	2.568	-1.301	-3.050	-0.016
221	A	230	SER	0	0.017	0.003	3.445	0.146	0.704	0.020	-0.032	-0.546	0.000
222	A	231	TYR	0	-0.054	-0.026	5.728	-0.301	-0.301	0.000	0.000	0.000	0.000
223	A	232	ILE	0	-0.028	0.009	7.977	-0.454	-0.454	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.007	-0.007	7.819	0.617	0.617	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.087	0.038	10.216	-0.536	-0.536	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.031	0.018	12.164	0.361	0.361	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.005	-0.051	13.833	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.046	-0.018	15.720	-0.159	-0.159	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.020	-0.012	15.893	-0.163	-0.163	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.006	-0.004	13.806	-0.096	-0.096	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.930	-0.961	17.001	1.165	1.165	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.956	0.984	20.222	-0.693	-0.693	0.000	0.000	0.000	0.000
233	A	242	LEU	0	-0.001	-0.007	17.103	-0.059	-0.059	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.048	-0.024	16.098	-0.082	-0.082	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.982	-0.990	20.956	0.513	0.513	0.000	0.000	0.000	0.000
236	A	245	ALA	0	-0.020	-0.005	23.998	-0.048	-0.048	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.060	-0.028	20.003	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.019	0.031	24.239	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.036	-0.010	20.039	0.016	0.016	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.908	0.964	20.963	-0.876	-0.876	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.984	0.981	16.474	-1.842	-1.842	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.780	0.895	14.252	-1.473	-1.473	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.041	-0.026	14.034	0.022	0.022	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.029	-0.003	10.183	0.166	0.166	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.770	-0.881	11.099	2.181	2.181	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.056	0.024	13.238	-0.201	-0.201	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.026	-0.015	15.619	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.086	0.043	18.087	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.862	0.936	21.095	-0.381	-0.381	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.073	0.052	17.415	-0.054	-0.054	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.011	-0.012	22.679	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.950	-0.992	25.226	0.281	0.281	0.000	0.000	0.000	0.000
253	A	262	GLY	0	-0.004	0.027	22.184	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.015	-0.019	22.829	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.094	-0.033	24.965	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.022	0.003	20.752	0.010	0.010	0.000	0.000	0.000	0.000
257	A	266	PRO	0	-0.011	0.002	24.493	-0.053	-0.053	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.852	-0.934	23.629	-0.107	-0.107	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.041	-0.027	18.433	0.060	0.060	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.012	0.004	20.467	-0.096	-0.096	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.017	0.003	15.333	0.051	0.051	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.048	0.039	19.230	-0.140	-0.140	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.028	0.008	15.725	-0.029	-0.029	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.040	-0.001	19.448	0.001	0.001	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.087	-0.053	21.747	0.014	0.014	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.912	0.974	22.669	0.627	0.627	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.861	-0.944	22.594	-0.359	-0.359	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.036	-0.015	18.873	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.016	-0.007	20.108	0.018	0.018	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.069	-0.026	15.732	-0.078	-0.078	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.021	0.001	20.469	0.084	0.084	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.078	0.020	20.491	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.039	-0.024	19.214	0.030	0.030	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.831	-0.901	17.598	-0.474	-0.474	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.035	-0.031	15.043	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.011	0.006	15.345	0.201	0.201	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.033	0.035	9.404	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.046	-0.045	15.169	0.082	0.082	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.890	-0.942	13.929	0.235	0.235	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.065	-0.053	18.621	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.092	0.058	22.114	0.016	0.016	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.045	-0.021	24.807	0.012	0.012	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.042	0.021	25.143	0.031	0.031	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.891	0.929	26.858	-0.236	-0.236	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.955	0.970	21.216	-0.357	-0.357	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.021	-0.002	19.298	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.024	0.020	11.869	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.040	0.018	14.732	-0.173	-0.173	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.019	-0.004	11.060	0.284	0.284	0.000	0.000	0.000	0.000
290	A	300	ILE	0	0.008	-0.017	12.056	-0.175	-0.175	0.000	0.000	0.000	0.000
291	A	301	HIS	0	-0.013	0.001	6.949	-0.511	-0.511	0.000	0.000	0.000	0.000
292	A	302	ALA	0	0.019	0.005	11.709	-0.271	-0.271	0.000	0.000	0.000	0.000
293	A	303	MET	0	0.005	-0.012	4.365	0.817	1.027	-0.001	-0.008	-0.202	0.000
294	A	304	ASP	-1	-0.821	-0.851	9.763	1.509	1.509	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.010	-0.003	5.050	0.513	0.513	0.000	0.000	0.000	0.000
296	A	306	PRO	0	0.016	0.008	5.943	-0.721	-0.721	0.000	0.000	0.000	0.000
297	A	307	PRO	0	0.019	0.045	7.780	-0.433	-0.433	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.023	-0.037	8.034	0.183	0.183	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.028	-0.012	5.140	-0.137	-0.137	0.000	0.000	0.000	0.000
300	A	310	GLY	0	0.015	0.007	7.962	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	311	PRO	0	-0.006	-0.036	9.678	-0.038	-0.038	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.045	-0.030	8.397	-0.401	-0.401	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.044	0.031	9.956	0.453	0.453	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.017	-0.005	6.036	-0.427	-0.427	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.016	-0.015	8.129	0.489	0.489	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.092	0.046	7.132	-0.606	-0.606	0.000	0.000	0.000	0.000
307	A	317	ALA	0	-0.017	-0.024	7.442	0.210	0.210	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.045	-0.017	9.412	0.135	0.135	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.010	-0.002	11.417	0.122	0.122	0.000	0.000	0.000	0.000
310	A	320	ILE	0	0.004	-0.010	8.830	0.028	0.028	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.869	0.939	9.779	1.166	1.166	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.852	0.953	14.725	0.642	0.642	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.031	-0.013	15.940	0.139	0.139	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.098	0.064	15.467	-0.247	-0.247	0.000	0.000	0.000	0.000
315	A	325	THR	0	-0.009	-0.020	11.921	0.066	0.066	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.868	-0.933	14.496	-1.633	-1.633	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.032	-0.027	9.574	-0.054	-0.054	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.763	-0.912	14.285	-1.336	-1.336	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.911	0.957	13.330	2.325	2.325	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.964	0.993	17.114	1.145	1.145	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.145	-0.082	20.532	0.184	0.184	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.007	0.010	15.849	-0.111	-0.111	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.905	0.961	17.233	1.251	1.251	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.031	0.011	11.783	-0.188	-0.188	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.008	-0.003	15.914	0.222	0.222	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.005	-0.004	13.231	-0.133	-0.133	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.057	0.024	18.293	0.126	0.126	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.034	-0.005	19.776	-0.068	-0.068	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.006	-0.002	18.290	-0.014	-0.014	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.020	0.014	20.444	-0.092	-0.092	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:402:VYE )