FMO DATABASE

FMODB ID: 59V9Z

Calculation Name: 3VYE-B-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: 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	-5198930.799604
FMO2-HF: Nuclear repulsion	5067924.230983
FMO2-HF: Total energy	-131006.568622
FMO2-MP2: Total energy	-131384.943963

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.
-112.477	-91.320	84.026	-31.459	-73.720	0.121

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

Summations of interaction energy for fragment #331(B: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.
-112.477	-91.32	84.026	-31.459	-73.72	-0.121

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.118 / q_NPA : -0.051

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	0.739	0.833	19.282	1.309	1.309	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.035	0.028	18.059	-0.094	-0.094	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.021	0.006	13.140	0.127	0.127	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.011	0.007	14.807	-0.136	-0.136	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.031	-0.014	10.225	-0.120	-0.120	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.020	0.012	11.850	0.277	0.277	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.043	-0.009	10.261	-0.420	-0.420	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.087	0.030	5.712	0.387	0.387	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.010	-0.013	7.548	-0.268	-0.268	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.809	-0.890	8.756	-0.972	-0.972	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.101	-0.040	3.869	-0.363	-0.187	0.000	-0.018	-0.158	0.000
12	B	19	GLN	0	0.033	0.041	2.396	-3.370	-1.571	1.754	-0.952	-2.601	-0.006
13	B	20	TYR	0	0.036	0.028	5.337	0.654	0.761	-0.001	-0.001	-0.105	0.000
14	B	21	TYR	0	0.011	-0.002	6.923	-0.657	-0.657	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.073	0.043	8.592	0.392	0.392	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.956	-0.975	10.896	-1.413	-1.413	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.038	-0.011	11.843	-0.037	-0.037	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.036	-0.015	14.518	0.132	0.132	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.012	-0.009	13.015	-0.081	-0.081	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.081	0.023	17.630	0.094	0.094	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.102	-0.009	21.164	-0.037	-0.037	0.000	0.000	0.000	0.000
22	B	29	PRO	0	-0.003	-0.028	24.786	0.044	0.044	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.033	0.008	20.582	0.005	0.005	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.006	0.002	18.330	0.046	0.046	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.008	-0.026	15.997	-0.070	-0.070	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.004	0.002	11.764	0.135	0.135	0.000	0.000	0.000	0.000
27	B	34	LYS	1	1.008	1.024	10.577	0.676	0.676	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.027	-0.011	7.225	0.122	0.122	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.079	0.047	2.599	-0.918	0.080	0.581	-0.240	-1.339	0.000
30	B	37	PHE	0	-0.020	-0.011	4.952	-0.390	-0.250	-0.001	-0.004	-0.135	0.000
31	B	38	ASP	-1	-0.658	-0.777	1.848	-39.033	-39.267	12.583	-5.274	-7.076	-0.056
32	B	39	THR	0	-0.037	0.001	4.508	-0.042	0.218	0.000	-0.033	-0.226	0.000
33	B	40	GLY	0	0.037	0.016	2.196	2.712	3.923	1.589	-1.342	-1.458	-0.004
34	B	41	SER	0	-0.082	-0.081	1.813	-11.845	-14.706	17.726	-6.433	-8.432	-0.045
35	B	42	SER	0	-0.007	-0.026	2.851	3.755	0.923	0.046	3.425	-0.639	-0.002
36	B	43	ASN	0	0.002	-0.018	4.851	1.563	1.563	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.033	0.027	6.699	-0.668	-0.668	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.043	-0.031	4.103	0.401	0.787	0.000	-0.029	-0.357	0.000
39	B	46	VAL	0	0.054	0.031	8.150	-0.288	-0.288	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.012	0.020	9.324	0.163	0.163	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.011	-0.017	11.761	-0.125	-0.125	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.033	0.014	15.352	0.114	0.114	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.875	0.934	18.396	0.107	0.107	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.087	-0.005	10.396	-0.008	-0.008	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.027	0.028	16.627	-0.026	-0.026	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.939	0.947	16.681	-0.197	-0.197	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.026	-0.006	17.508	0.007	0.007	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.019	0.005	12.303	0.005	0.005	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.021	-0.002	11.304	-0.129	-0.129	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.038	0.012	8.680	-0.093	-0.093	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.020	-0.020	12.685	-0.159	-0.159	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.080	-0.027	11.088	-0.133	-0.133	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.038	0.053	6.710	-0.108	-0.108	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.856	0.946	12.177	0.554	0.554	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.041	-0.025	13.671	-0.027	-0.027	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.041	-0.029	15.223	-0.059	-0.059	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.859	-0.932	16.818	-0.052	-0.052	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.007	-0.012	20.483	-0.038	-0.038	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.099	-0.039	21.842	-0.013	-0.013	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.922	-0.951	23.506	-0.205	-0.205	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.061	-0.068	22.229	-0.049	-0.049	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.048	-0.030	24.542	0.012	0.012	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.093	-0.085	23.007	0.017	0.017	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.022	0.032	19.805	-0.019	-0.019	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.905	0.948	21.800	0.481	0.481	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.004	-0.005	20.819	0.026	0.026	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.767	0.883	16.655	0.466	0.466	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.062	0.012	17.832	0.033	0.033	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.009	0.018	13.610	0.064	0.064	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.939	-0.962	12.475	0.513	0.513	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.028	-0.014	7.718	-0.098	-0.098	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.021	-0.003	7.055	0.117	0.117	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.024	-0.009	3.261	-0.765	-0.138	0.038	-0.121	-0.544	0.000
74	B	82	ARG	1	0.935	0.957	3.486	-1.873	-1.318	0.010	-0.119	-0.446	0.000
75	B	83	TYR	0	0.028	0.017	1.859	-10.374	-5.276	11.094	-4.672	-11.519	-0.003
76	B	84	SER	0	0.035	0.015	2.115	-8.257	-6.286	3.188	-1.244	-3.915	0.022
77	B	85	THR	0	-0.016	-0.018	1.999	-16.736	-14.396	7.034	-4.085	-5.288	0.038
78	B	86	GLY	0	0.051	0.027	5.006	-2.350	-2.165	-0.001	-0.009	-0.175	0.000
79	B	87	THR	0	-0.100	-0.050	6.346	0.007	0.007	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.024	0.030	6.579	-0.172	-0.172	0.000	0.000	0.000	0.000
81	B	89	SER	0	0.021	0.000	8.277	-0.094	-0.094	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.068	0.045	10.802	-0.022	-0.022	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.047	0.016	13.116	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	92	LEU	0	0.001	0.008	11.081	-0.084	-0.084	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.038	-0.050	13.899	0.117	0.117	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.019	-0.041	15.952	-0.086	-0.086	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.686	-0.746	18.445	-0.526	-0.526	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.009	-0.005	19.452	-0.108	-0.108	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.022	0.015	14.063	0.014	0.014	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.045	-0.034	17.858	0.035	0.035	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.031	0.005	14.438	-0.059	-0.059	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.087	0.045	16.652	0.018	0.018	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.031	0.014	18.675	0.014	0.014	0.000	0.000	0.000	0.000
94	B	102	ILE	0	0.025	0.019	19.553	0.063	0.063	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.005	0.014	19.956	-0.039	-0.039	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.009	0.000	17.968	0.053	0.053	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.023	-0.003	19.732	-0.027	-0.027	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.021	0.010	12.580	-0.072	-0.072	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.005	-0.005	14.030	0.160	0.160	0.000	0.000	0.000	0.000
100	B	108	PHE	0	0.004	0.011	11.686	-0.255	-0.255	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.024	0.011	10.703	0.210	0.210	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.766	-0.860	11.695	-0.354	-0.354	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.011	0.001	8.560	0.115	0.115	0.000	0.000	0.000	0.000
104	B	112	THR	0	0.003	-0.018	11.977	-0.082	-0.082	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.918	-0.973	13.020	1.278	1.278	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.017	0.001	7.759	0.193	0.193	0.000	0.000	0.000	0.000
107	B	115	PRO	0	0.018	0.022	7.472	-0.320	-0.320	0.000	0.000	0.000	0.000
108	B	116	ALA	0	-0.028	-0.027	7.362	0.480	0.480	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.017	0.008	6.743	-0.166	-0.166	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.032	-0.010	2.528	-1.243	-3.083	6.613	-1.305	-3.467	0.009
111	B	119	PHE	0	0.085	0.003	3.555	-4.197	-1.864	0.287	-0.635	-1.985	-0.003
112	B	120	MET	0	-0.017	0.036	4.363	-1.174	-1.121	0.007	0.078	-0.138	0.000
113	B	121	LEU	0	-0.105	-0.058	2.483	-1.256	-0.246	0.359	-0.253	-1.118	0.000
114	B	122	ALA	0	-0.049	-0.010	3.178	-3.052	-1.389	0.340	-0.531	-1.471	-0.003
115	B	123	GLU	-1	-0.894	-0.944	3.752	-0.468	-0.242	0.016	-0.028	-0.213	0.000
116	B	124	PHE	0	-0.114	-0.039	2.454	-3.839	-1.107	2.264	-0.948	-4.048	-0.001
117	B	125	ASP	-1	-0.822	-0.950	7.460	-0.150	-0.150	0.000	0.000	0.000	0.000
118	B	126	GLY	0	0.015	-0.019	6.745	0.483	0.483	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.034	-0.015	2.054	-1.107	-1.528	3.007	-0.545	-2.041	-0.001
120	B	128	VAL	0	-0.022	-0.018	5.229	0.905	1.018	-0.001	-0.004	-0.108	0.000
121	B	129	GLY	0	-0.027	-0.015	6.371	-0.833	-0.833	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.054	-0.041	7.066	1.629	1.629	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.018	0.003	6.205	0.592	0.592	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.015	0.017	7.247	0.890	0.890	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.046	0.048	6.644	-0.365	-0.365	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.904	-0.968	7.361	-2.058	-2.058	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.007	-0.006	2.584	-0.289	0.499	0.322	-0.231	-0.879	0.001
128	B	136	ALA	0	-0.043	-0.013	2.962	-2.558	-0.929	0.220	-0.878	-0.972	-0.010
129	B	137	ILE	0	0.010	0.016	2.131	0.846	-0.616	4.285	-0.521	-2.302	0.002
130	B	138	GLY	0	0.000	-0.001	4.822	0.040	0.076	-0.001	-0.008	-0.027	0.000
131	B	139	ARG	1	0.883	0.937	7.814	1.195	1.195	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.016	-0.004	8.796	0.105	0.105	0.000	0.000	0.000	0.000
133	B	141	THR	0	-0.030	-0.020	9.667	-0.255	-0.255	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.050	0.044	8.242	0.062	0.062	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.058	0.013	10.378	0.273	0.273	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.008	0.007	12.419	0.201	0.201	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.823	-0.923	12.252	-2.050	-2.050	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.024	-0.023	14.965	0.320	0.320	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.016	-0.009	16.045	0.165	0.165	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.018	0.003	17.482	0.143	0.143	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.054	-0.037	18.562	0.152	0.152	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.134	-0.067	20.947	0.102	0.102	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.014	0.001	23.104	0.063	0.063	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.021	-0.009	23.846	0.055	0.055	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.073	-0.030	19.368	0.023	0.023	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.932	0.963	23.850	0.845	0.845	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.867	-0.943	22.520	-0.941	-0.941	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.908	-0.933	18.404	-1.687	-1.687	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.007	-0.017	17.492	-0.094	-0.094	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.035	-0.014	10.579	0.060	0.060	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.006	-0.009	14.522	-0.130	-0.130	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.012	-0.001	8.325	-0.030	-0.030	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.014	0.008	13.324	0.127	0.127	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.063	-0.068	6.810	-0.033	-0.033	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.042	0.030	13.635	0.177	0.177	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.962	0.956	13.571	0.652	0.652	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.893	-0.950	14.753	-0.568	-0.568	0.000	0.000	0.000	0.000
158	B	166	SER	0	0.021	-0.028	15.863	0.013	0.013	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.894	-0.882	17.132	-0.705	-0.705	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.071	-0.052	12.718	-0.066	-0.066	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.064	-0.033	14.578	0.016	0.016	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.055	-0.039	16.920	0.045	0.045	0.000	0.000	0.000	0.000
163	B	171	SER	0	0.006	0.005	15.351	0.040	0.040	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.018	0.013	16.616	-0.096	-0.096	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.032	-0.007	14.022	0.040	0.040	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.067	0.010	13.892	-0.113	-0.113	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.040	-0.010	14.929	0.072	0.072	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.022	0.027	10.064	-0.105	-0.105	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.062	-0.021	14.630	0.218	0.218	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.006	-0.017	14.124	-0.109	-0.109	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.027	-0.018	17.776	0.172	0.172	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.010	-0.008	19.534	0.143	0.143	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.022	0.030	19.061	-0.127	-0.127	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.816	-0.915	20.612	-0.956	-0.956	0.000	0.000	0.000	0.000
175	B	183	PRO	0	-0.018	-0.026	22.472	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.062	-0.022	24.315	0.089	0.089	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.011	0.003	20.000	0.008	0.008	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.016	0.008	20.887	-0.026	-0.026	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.932	-0.952	22.798	-0.559	-0.559	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.038	-0.019	25.279	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.048	-0.041	25.964	-0.044	-0.044	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.024	0.020	19.354	0.010	0.010	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.035	-0.011	21.781	0.103	0.103	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.053	-0.038	19.354	-0.008	-0.008	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.046	-0.004	17.288	0.145	0.145	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.017	-0.024	17.685	-0.173	-0.173	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.013	0.003	12.735	0.038	0.038	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.063	-0.017	14.284	0.159	0.159	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.933	0.950	11.137	1.350	1.350	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.018	0.018	12.717	-0.223	-0.223	0.000	0.000	0.000	0.000
191	B	199	GLY	0	0.024	0.009	9.908	0.165	0.165	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.018	-0.012	6.427	-0.530	-0.530	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.008	0.019	8.087	0.988	0.988	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.066	-0.036	9.080	-0.217	-0.217	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.019	-0.003	10.902	0.166	0.166	0.000	0.000	0.000	0.000
196	B	204	GLN	0	-0.013	-0.018	14.319	0.184	0.184	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.038	-0.005	15.024	-0.095	-0.095	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.873	0.893	17.908	0.533	0.533	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.068	0.037	20.430	0.037	0.037	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.038	-0.031	17.578	-0.069	-0.069	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.005	0.001	20.940	0.064	0.064	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.006	0.007	22.504	-0.016	-0.016	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.008	-0.001	24.856	0.019	0.019	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.047	-0.015	27.819	-0.020	-0.020	0.000	0.000	0.000	0.000
205	B	213	SER	0	0.015	0.011	28.968	-0.013	-0.013	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.033	-0.018	24.433	-0.003	-0.003	0.000	0.000	0.000	0.000
207	B	215	LEU	0	0.011	0.013	24.354	0.009	0.009	0.000	0.000	0.000	0.000
208	B	216	LEU	0	-0.001	0.016	19.513	0.060	0.060	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.144	-0.055	16.496	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.889	-0.954	20.917	0.062	0.062	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.946	-0.953	23.429	0.030	0.030	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.040	-0.003	21.044	-0.031	-0.031	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.003	0.005	12.504	-0.141	-0.141	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.049	0.025	11.700	0.225	0.225	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.004	0.000	4.506	-0.285	-0.153	-0.001	-0.003	-0.128	0.000
216	B	225	VAL	0	0.005	0.009	8.506	0.405	0.405	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.816	-0.921	2.581	-5.484	-6.851	6.986	-1.844	-3.775	-0.021
218	B	227	THR	0	-0.002	-0.025	5.285	0.105	0.282	-0.001	-0.011	-0.165	0.000
219	B	228	GLY	0	0.038	0.056	2.658	0.681	1.365	0.853	-0.352	-1.185	0.001
220	B	229	ALA	0	-0.035	0.003	2.559	-4.208	-1.428	2.693	-1.769	-3.704	-0.033
221	B	230	SER	0	-0.023	-0.049	2.960	-2.689	-1.210	0.141	-0.508	-1.111	-0.006
222	B	231	TYR	0	-0.003	-0.022	5.218	-0.551	-0.375	-0.001	-0.002	-0.173	0.000
223	B	232	ILE	0	-0.019	0.014	8.413	-0.222	-0.222	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.016	-0.023	8.229	0.555	0.555	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.066	0.020	10.480	-0.466	-0.466	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.038	0.022	12.655	0.300	0.300	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.018	-0.037	14.036	-0.070	-0.070	0.000	0.000	0.000	0.000
228	B	237	SER	0	-0.036	-0.010	16.081	-0.179	-0.179	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.008	-0.015	16.408	-0.159	-0.159	0.000	0.000	0.000	0.000
230	B	239	ILE	0	0.036	0.016	14.085	-0.115	-0.115	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.961	-0.965	17.579	1.012	1.012	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.974	0.983	20.683	-0.458	-0.458	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.013	-0.005	17.572	-0.071	-0.071	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.040	-0.025	16.015	-0.096	-0.096	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-1.007	-1.000	21.087	0.371	0.371	0.000	0.000	0.000	0.000
236	B	245	ALA	0	0.021	0.017	24.449	-0.046	-0.046	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.043	-0.020	19.890	-0.049	-0.049	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.017	0.012	23.870	-0.030	-0.030	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.026	-0.014	19.819	0.017	0.017	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.924	0.955	21.492	-0.547	-0.547	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.911	0.976	15.664	-1.745	-1.745	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.933	0.977	15.920	-0.817	-0.817	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.024	-0.040	17.379	0.090	0.090	0.000	0.000	0.000	0.000
244	B	253	PHE	0	-0.011	0.018	13.288	0.034	0.034	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.802	-0.907	11.237	2.343	2.343	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.029	-0.001	14.525	-0.109	-0.109	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.064	-0.044	16.019	-0.056	-0.056	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.075	0.040	18.520	0.005	0.005	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.897	0.959	21.297	-0.273	-0.273	0.000	0.000	0.000	0.000
250	B	296	CYS	0	0.008	0.022	17.856	-0.038	-0.038	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.037	-0.002	22.724	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.938	-0.981	25.006	0.180	0.180	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.039	0.052	22.220	-0.012	-0.012	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.034	-0.031	22.958	-0.019	-0.019	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.096	-0.044	25.227	-0.018	-0.018	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.042	-0.022	21.119	0.013	0.013	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.006	0.009	24.488	-0.043	-0.043	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.826	-0.907	23.225	-0.149	-0.149	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.044	-0.016	19.065	0.053	0.053	0.000	0.000	0.000	0.000
260	B	269	SER	0	0.011	0.038	21.331	-0.093	-0.093	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.019	0.008	16.054	0.055	0.055	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.044	0.025	19.798	-0.113	-0.113	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.001	-0.005	16.220	-0.019	-0.019	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.013	-0.004	19.948	-0.017	-0.017	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.064	-0.033	22.150	0.014	0.014	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.934	1.001	23.109	0.631	0.631	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.848	-0.943	22.977	-0.312	-0.312	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.035	-0.009	19.060	-0.049	-0.049	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.014	-0.033	20.613	0.028	0.028	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.046	-0.015	16.017	-0.075	-0.075	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.035	0.017	20.502	0.085	0.085	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.033	0.000	20.017	-0.036	-0.036	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.019	-0.022	19.154	0.019	0.019	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.788	-0.866	17.297	-0.522	-0.522	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.038	-0.036	14.777	-0.037	-0.037	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.031	-0.010	15.153	0.161	0.161	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.015	0.018	9.371	-0.078	-0.078	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.001	-0.019	15.076	0.143	0.143	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.913	-0.939	14.945	-0.059	-0.059	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.063	-0.041	18.602	-0.007	-0.007	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.122	0.047	21.815	0.024	0.024	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.052	-0.019	24.786	0.016	0.016	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.027	-0.001	25.838	0.015	0.015	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.903	0.939	27.553	-0.112	-0.112	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.947	0.987	22.106	-0.166	-0.166	0.000	0.000	0.000	0.000
286	B	295	LEU	0	0.001	0.003	19.917	-0.007	-0.007	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.034	0.014	12.369	0.011	0.011	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.035	0.022	14.199	-0.126	-0.126	0.000	0.000	0.000	0.000
289	B	299	ALA	0	0.006	0.019	10.638	0.161	0.161	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.002	0.001	11.212	-0.138	-0.138	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.013	0.000	9.384	0.025	0.025	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.024	-0.014	11.630	-0.163	-0.163	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.017	-0.030	4.456	0.989	1.203	-0.001	-0.008	-0.205	0.000
294	B	304	ASP	-1	-0.837	-0.873	10.172	1.787	1.787	0.000	0.000	0.000	0.000
295	B	305	ILE	0	0.004	0.002	5.223	0.841	0.841	0.000	0.000	0.000	0.000
296	B	306	PRO	0	0.002	-0.001	6.013	-0.798	-0.798	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.015	0.034	7.643	-0.333	-0.333	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.042	-0.046	7.012	0.208	0.208	0.000	0.000	0.000	0.000
299	B	309	THR	0	0.004	-0.004	4.486	-0.199	-0.103	-0.001	-0.002	-0.092	0.000
300	B	310	GLY	0	0.035	0.022	7.684	-0.112	-0.112	0.000	0.000	0.000	0.000
301	B	311	PRO	0	-0.006	-0.030	9.875	-0.045	-0.045	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.051	-0.021	8.598	-0.417	-0.417	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.017	0.015	10.081	0.448	0.448	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.008	-0.004	6.480	-0.324	-0.324	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.036	-0.018	8.593	0.376	0.376	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.090	0.039	7.072	-0.534	-0.534	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.002	-0.020	7.355	0.263	0.263	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.064	-0.038	9.456	0.122	0.122	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.015	-0.008	11.562	0.145	0.145	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.015	-0.006	8.822	0.033	0.033	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.861	0.946	9.107	1.343	1.343	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.758	0.883	14.706	0.670	0.670	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.033	-0.028	16.193	0.125	0.125	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.116	0.077	15.420	-0.242	-0.242	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.011	-0.025	12.207	0.060	0.060	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.880	-0.948	14.774	-1.530	-1.530	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.005	-0.015	9.323	0.028	0.028	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.746	-0.895	14.291	-1.293	-1.293	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.941	0.963	12.735	2.185	2.185	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.937	1.000	16.707	1.063	1.063	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.087	-0.063	20.118	0.145	0.145	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.025	-0.002	15.355	-0.099	-0.099	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.889	0.958	17.080	1.200	1.200	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.021	0.011	11.897	-0.184	-0.184	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.003	0.005	15.919	0.199	0.199	0.000	0.000	0.000	0.000
326	B	336	PHE	0	0.009	0.004	13.549	-0.123	-0.123	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.039	0.005	18.411	0.115	0.115	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.046	-0.003	19.755	-0.083	-0.083	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.020	0.003	18.479	-0.009	-0.009	0.000	0.000	0.000	0.000
330	B	340	ARG	0	-0.067	-0.038	20.608	-0.060	-0.060	0.000	0.000	0.000	0.000

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