FMO DATABASE

FMODB ID: V2G81

Calculation Name: 3VYD-B-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

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

ligand 3-letter code: VYD

PDB ID: 3VYD

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	332
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5186618.143196
FMO2-HF: Nuclear repulsion	5055571.550534
FMO2-HF: Total energy	-131046.592661
FMO2-MP2: Total energy	-131425.03607

3D Structure

Snapshot

Ligand structure

VYD

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.
-130.674	-127.207	116.164	-48.603	-71.026	0.041

Interactive mode: IFIE and PIEDA for fragment #332(B:402:VYD )

Summations of interaction energy for fragment #332(B:402:VYD )

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.
-130.674	-127.207	116.164	-48.603	-71.026	-0.041

Interaction energy analysis for fragmet #332(B:402:VYD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : 0.055

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	0.743	0.849	19.706	1.258	1.258	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.052	0.032	18.254	-0.087	-0.087	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.015	0.005	13.415	0.144	0.144	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.014	0.006	15.091	-0.158	-0.158	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.063	-0.025	10.099	-0.063	-0.063	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.008	0.008	11.714	0.241	0.241	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.020	-0.013	10.512	-0.560	-0.560	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.058	0.027	5.716	0.457	0.457	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.011	-0.010	7.624	-0.390	-0.390	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.811	-0.897	9.020	-1.765	-1.765	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.120	-0.055	4.002	-0.784	-0.614	0.000	-0.016	-0.153	0.000
12	B	19	GLN	0	0.033	0.034	2.432	-2.865	-1.329	1.559	-0.788	-2.307	-0.005
13	B	20	TYR	0	0.040	0.023	5.605	0.844	0.844	0.000	0.000	0.000	0.000
14	B	21	TYR	0	0.007	-0.006	7.164	-0.497	-0.497	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.077	0.050	8.915	0.334	0.334	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.960	-0.981	11.213	-1.376	-1.376	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.019	-0.004	11.728	-0.056	-0.056	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.042	-0.018	14.738	0.126	0.126	0.000	0.000	0.000	0.000
19	B	26	ILE	0	0.000	-0.016	13.282	-0.074	-0.074	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.078	0.036	17.897	0.082	0.082	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.111	-0.007	21.457	-0.049	-0.049	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.037	-0.014	24.933	0.041	0.041	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.021	-0.005	20.644	0.011	0.011	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.007	0.007	18.213	0.050	0.050	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.028	-0.030	16.245	-0.031	-0.031	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.013	0.002	11.374	0.125	0.125	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.995	1.008	10.561	0.691	0.691	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.029	-0.009	7.296	0.207	0.207	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.077	0.040	2.723	-1.006	0.016	0.253	-0.179	-1.096	0.000
30	B	37	PHE	0	-0.030	-0.017	5.125	0.212	0.328	-0.001	-0.003	-0.113	0.000
31	B	38	ASP	-1	-0.675	-0.813	2.240	-18.894	-19.817	9.765	-3.086	-5.755	-0.030
32	B	39	THR	0	-0.048	-0.010	5.040	-0.310	-0.128	-0.001	-0.015	-0.166	0.000
33	B	40	GLY	0	0.030	0.017	2.354	1.979	2.548	1.112	-0.625	-1.055	0.000
34	B	41	SER	0	-0.066	-0.067	2.227	-9.110	-5.208	7.048	-3.967	-6.983	-0.039
35	B	42	SER	0	0.006	-0.017	3.025	1.902	0.993	0.093	1.425	-0.609	0.000
36	B	43	ASN	0	-0.003	0.009	4.335	0.262	0.488	0.000	-0.014	-0.211	0.000
37	B	44	VAL	0	0.042	0.022	6.611	-0.510	-0.510	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.044	-0.035	3.820	0.177	0.647	0.003	-0.044	-0.429	0.000
39	B	46	VAL	0	0.072	0.047	8.111	-0.225	-0.225	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.009	0.016	8.990	0.157	0.157	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.011	-0.017	11.634	-0.188	-0.188	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.008	-0.002	15.327	0.129	0.129	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.872	0.943	18.565	-0.199	-0.199	0.000	0.000	0.000	0.000
44	B	51	CYS	0	-0.043	0.047	14.109	0.098	0.098	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.021	0.016	16.836	-0.122	-0.122	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.896	0.937	16.446	-0.472	-0.472	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.006	-0.015	17.406	0.014	0.014	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.004	0.025	12.774	0.192	0.192	0.000	0.000	0.000	0.000
49	B	56	THR	0	-0.002	-0.019	12.203	0.011	0.011	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.067	0.025	8.408	-0.213	-0.213	0.000	0.000	0.000	0.000
51	B	58	CYS	0	0.008	-0.006	10.231	-0.126	-0.126	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.084	-0.033	12.678	-0.200	-0.200	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.060	-0.042	10.701	-0.156	-0.156	0.000	0.000	0.000	0.000
54	B	61	HIS	0	0.030	0.049	6.582	-0.331	-0.331	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.856	0.944	11.946	0.373	0.373	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.044	-0.032	13.318	0.037	0.037	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.050	-0.015	15.258	-0.090	-0.090	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.811	-0.921	16.839	0.145	0.145	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.007	-0.011	20.507	-0.051	-0.051	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.084	-0.037	21.910	-0.020	-0.020	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.915	-0.946	23.626	-0.064	-0.064	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.086	-0.045	22.312	-0.052	-0.052	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.055	-0.035	24.455	0.015	0.015	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.084	-0.085	23.196	0.008	0.008	0.000	0.000	0.000	0.000
65	B	72	TYR	0	0.025	0.028	19.895	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.879	0.934	21.483	0.318	0.318	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.030	0.027	20.615	0.009	0.009	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.861	0.912	16.453	0.131	0.131	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.047	0.016	17.759	0.014	0.014	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.057	-0.013	14.649	0.062	0.062	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.893	-0.949	13.123	0.801	0.801	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.013	-0.001	7.011	-0.119	-0.119	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.005	-0.013	7.320	0.202	0.202	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.013	-0.001	3.545	-0.722	-0.218	0.018	-0.080	-0.442	0.000
75	B	82	ARG	1	0.932	0.963	3.749	-2.408	-1.941	0.004	-0.098	-0.373	0.000
76	B	83	TYR	0	0.047	0.024	1.930	-9.703	-2.936	6.880	-3.644	-10.003	-0.005
77	B	84	SER	0	0.000	-0.015	1.773	-19.573	-21.359	14.400	-5.240	-7.373	0.046
78	B	85	THR	0	-0.041	-0.072	1.402	-15.693	-48.111	60.193	-21.908	-5.867	0.050
79	B	86	GLY	0	0.024	0.018	4.449	-2.071	-1.835	-0.001	-0.029	-0.207	0.000
80	B	87	THR	0	-0.057	-0.034	5.764	0.098	0.098	0.000	0.000	0.000	0.000
81	B	88	VAL	0	0.017	0.024	6.159	-0.130	-0.130	0.000	0.000	0.000	0.000
82	B	89	SER	0	0.012	0.010	8.103	-0.194	-0.194	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.037	0.019	10.737	-0.029	-0.029	0.000	0.000	0.000	0.000
84	B	91	PHE	0	-0.006	0.035	12.649	-0.029	-0.029	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.015	-0.020	10.557	-0.071	-0.071	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.032	-0.034	14.071	0.085	0.085	0.000	0.000	0.000	0.000
87	B	94	GLN	0	-0.009	0.003	15.788	-0.131	-0.131	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.714	-0.822	18.291	-0.350	-0.350	0.000	0.000	0.000	0.000
89	B	96	ILE	0	0.004	0.007	19.390	-0.087	-0.087	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.016	0.011	14.398	0.012	0.012	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.064	-0.019	18.112	0.025	0.025	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.064	0.024	14.427	-0.055	-0.055	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.080	0.040	16.779	0.021	0.021	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.036	-0.009	18.805	0.026	0.026	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.009	0.002	19.773	0.075	0.075	0.000	0.000	0.000	0.000
96	B	103	THR	0	-0.039	-0.024	19.943	-0.031	-0.031	0.000	0.000	0.000	0.000
97	B	104	VAL	0	0.032	0.027	17.881	0.032	0.032	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.047	-0.028	19.615	0.011	0.011	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.043	0.031	12.189	-0.081	-0.081	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.053	-0.020	13.554	0.150	0.150	0.000	0.000	0.000	0.000
101	B	108	PHE	0	0.003	-0.008	11.905	-0.170	-0.170	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.026	0.001	10.833	0.152	0.152	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.803	-0.881	11.841	0.016	0.016	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.011	-0.002	8.584	0.096	0.096	0.000	0.000	0.000	0.000
105	B	112	THR	0	-0.011	-0.067	12.014	-0.091	-0.091	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.931	-0.976	12.562	1.807	1.807	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.008	0.004	7.495	0.320	0.320	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.017	0.014	7.374	-0.415	-0.415	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.016	-0.012	7.350	0.621	0.621	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.012	0.020	6.887	-0.203	-0.203	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.045	0.001	2.935	-4.625	-2.354	1.859	-1.108	-3.023	0.010
112	B	119	PHE	0	0.103	0.016	3.310	-5.237	-2.561	0.533	-0.845	-2.364	-0.003
113	B	120	MET	0	-0.037	0.009	4.230	-1.534	-1.534	0.006	0.180	-0.186	0.000
114	B	121	LEU	0	-0.089	-0.055	2.441	-1.445	-0.350	0.557	-0.314	-1.339	0.001
115	B	122	ALA	0	-0.041	-0.002	2.939	-4.530	-2.298	0.918	-0.913	-2.237	-0.006
116	B	123	GLU	-1	-0.931	-0.967	3.382	-0.337	-0.191	0.052	0.095	-0.293	0.000
117	B	124	PHE	0	-0.106	-0.055	2.425	-4.087	-1.339	3.761	-1.294	-5.214	-0.003
118	B	125	ASP	-1	-0.792	-0.907	7.169	0.183	0.183	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.002	-0.024	6.047	0.661	0.661	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.046	-0.016	2.697	-1.716	-0.923	0.859	-0.240	-1.414	0.000
121	B	128	VAL	0	-0.028	-0.022	5.374	0.773	0.859	-0.001	-0.003	-0.082	0.000
122	B	129	GLY	0	-0.010	0.004	6.509	-0.665	-0.665	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.066	-0.045	7.364	1.144	1.144	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.019	0.005	6.141	0.280	0.280	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.036	-0.003	7.211	0.783	0.783	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.046	0.024	6.847	-0.231	-0.231	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.931	-0.968	7.748	-1.631	-1.631	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.036	-0.017	2.846	-1.372	-0.385	0.158	-0.280	-0.864	-0.001
129	B	136	ALA	0	-0.010	0.006	3.261	-1.604	-0.604	0.064	-0.481	-0.582	-0.004
130	B	137	ILE	0	-0.046	-0.019	2.847	-0.350	0.353	0.327	-0.141	-0.889	0.001
131	B	138	GLY	0	0.030	0.003	5.344	0.126	0.144	-0.001	0.000	-0.018	0.000
132	B	139	ARG	1	0.871	0.919	8.440	0.879	0.879	0.000	0.000	0.000	0.000
133	B	140	VAL	0	0.013	0.024	8.881	0.030	0.030	0.000	0.000	0.000	0.000
134	B	141	THR	0	-0.022	-0.013	9.865	-0.191	-0.191	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.042	0.038	8.736	0.057	0.057	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.047	0.013	10.774	0.185	0.185	0.000	0.000	0.000	0.000
137	B	144	PHE	0	0.023	0.010	12.648	0.153	0.153	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.785	-0.906	12.760	-1.729	-1.729	0.000	0.000	0.000	0.000
139	B	146	ASN	0	-0.041	-0.028	14.845	0.249	0.249	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.016	-0.014	16.605	0.133	0.133	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.039	-0.015	17.853	0.114	0.114	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.038	-0.021	19.232	0.125	0.125	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.098	-0.044	21.439	0.059	0.059	0.000	0.000	0.000	0.000
144	B	151	GLY	0	0.006	0.012	23.322	0.054	0.054	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.054	-0.028	23.945	0.039	0.039	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.065	-0.026	19.767	0.011	0.011	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.954	0.970	24.035	0.972	0.972	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.874	-0.939	22.652	-0.927	-0.927	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.929	-0.946	18.512	-1.529	-1.529	0.000	0.000	0.000	0.000
150	B	157	VAL	0	0.029	-0.001	17.443	-0.104	-0.104	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.029	-0.017	10.646	0.131	0.131	0.000	0.000	0.000	0.000
152	B	159	SER	0	0.017	-0.005	14.560	-0.181	-0.181	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.030	-0.025	8.618	0.036	0.036	0.000	0.000	0.000	0.000
154	B	161	TYR	0	-0.012	-0.002	13.474	0.067	0.067	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.037	-0.055	7.114	0.246	0.246	0.000	0.000	0.000	0.000
156	B	163	ASN	0	0.029	0.013	13.963	0.155	0.155	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.952	0.961	13.970	1.058	1.058	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.805	-0.872	13.495	-1.073	-1.073	0.000	0.000	0.000	0.000
159	B	166	SER	0	-0.111	-0.076	15.524	0.109	0.109	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.868	-0.913	17.788	-0.649	-0.649	0.000	0.000	0.000	0.000
161	B	168	ASN	0	-0.040	-0.043	14.314	0.014	0.014	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.052	-0.030	16.193	-0.073	-0.073	0.000	0.000	0.000	0.000
163	B	170	GLN	0	-0.063	-0.009	18.572	0.033	0.033	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.049	-0.048	19.771	-0.005	-0.005	0.000	0.000	0.000	0.000
165	B	172	LEU	0	-0.015	0.002	17.992	-0.041	-0.041	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.066	0.044	14.695	-0.020	-0.020	0.000	0.000	0.000	0.000
167	B	174	GLY	0	0.066	-0.001	14.017	-0.251	-0.251	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.043	-0.020	14.990	0.140	0.140	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.036	0.037	10.186	-0.123	-0.123	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.058	-0.030	14.717	0.267	0.267	0.000	0.000	0.000	0.000
171	B	178	LEU	0	0.020	0.015	14.532	-0.075	-0.075	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.011	-0.017	18.227	0.172	0.172	0.000	0.000	0.000	0.000
173	B	180	GLY	0	-0.032	-0.022	19.776	0.138	0.138	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.020	0.037	19.117	-0.134	-0.134	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.805	-0.924	20.519	-1.078	-1.078	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.004	-0.013	22.449	-0.024	-0.024	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.071	-0.026	24.341	0.092	0.092	0.000	0.000	0.000	0.000
178	B	185	HIS	0	-0.033	-0.019	20.426	0.034	0.034	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.013	-0.005	20.835	-0.063	-0.063	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.937	-0.955	22.759	-0.784	-0.784	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.043	-0.029	25.104	-0.018	-0.018	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.039	-0.034	25.729	-0.030	-0.030	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.008	0.011	18.938	0.001	0.001	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.063	-0.028	21.536	0.125	0.125	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.055	-0.029	18.941	-0.040	-0.040	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.023	0.004	17.008	0.145	0.145	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.035	-0.031	17.476	-0.188	-0.188	0.000	0.000	0.000	0.000
188	B	195	LEU	0	-0.021	-0.007	12.685	0.000	0.000	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.053	-0.011	14.147	0.191	0.191	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.931	0.949	10.958	1.231	1.231	0.000	0.000	0.000	0.000
191	B	198	THR	0	0.015	0.017	12.815	-0.210	-0.210	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.022	0.013	10.149	0.187	0.187	0.000	0.000	0.000	0.000
193	B	200	VAL	0	0.012	0.000	6.503	-0.387	-0.387	0.000	0.000	0.000	0.000
194	B	201	TRP	0	-0.001	0.008	7.947	0.875	0.875	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.070	-0.040	9.193	-0.395	-0.395	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.032	0.005	11.130	0.281	0.281	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.028	-0.020	14.273	0.170	0.170	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.005	0.009	14.930	-0.135	-0.135	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.880	0.924	17.893	0.581	0.581	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.087	0.047	20.097	0.060	0.060	0.000	0.000	0.000	0.000
201	B	208	VAL	0	-0.068	-0.055	17.526	-0.104	-0.104	0.000	0.000	0.000	0.000
202	B	209	SER	0	-0.011	0.000	20.845	0.100	0.100	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.010	0.013	21.976	-0.052	-0.052	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.008	0.006	24.346	0.049	0.049	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.047	-0.030	27.431	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	213	SER	0	-0.002	0.011	28.035	0.000	0.000	0.000	0.000	0.000	0.000
207	B	214	THR	0	0.035	-0.001	24.599	-0.015	-0.015	0.000	0.000	0.000	0.000
208	B	215	LEU	0	0.020	0.021	24.584	0.014	0.014	0.000	0.000	0.000	0.000
209	B	216	LEU	0	0.011	0.006	19.464	0.073	0.073	0.000	0.000	0.000	0.000
210	B	221	CYS	0	-0.131	-0.047	16.002	-0.026	-0.026	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.879	-0.940	20.478	-0.102	-0.102	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.924	-0.951	23.470	-0.113	-0.113	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.094	-0.044	20.561	-0.017	-0.017	0.000	0.000	0.000	0.000
214	B	222	LEU	0	-0.010	0.002	12.599	-0.133	-0.133	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.066	0.040	11.290	0.172	0.172	0.000	0.000	0.000	0.000
216	B	224	LEU	0	-0.001	-0.001	4.428	-0.016	0.158	0.000	-0.007	-0.167	0.000
217	B	225	VAL	0	0.006	0.014	8.353	0.147	0.147	0.000	0.000	0.000	0.000
218	B	226	ASP	-1	-0.819	-0.921	2.185	-28.544	-24.862	3.552	-3.145	-4.088	-0.041
219	B	227	THR	0	-0.023	-0.027	4.905	-0.010	0.163	-0.001	-0.011	-0.161	0.000
220	B	228	GLY	0	0.075	0.064	2.386	1.232	2.122	1.002	-0.574	-1.318	0.000
221	B	229	ALA	0	-0.079	-0.021	2.814	-3.594	-1.045	1.140	-0.948	-2.741	-0.010
222	B	230	SER	0	0.013	-0.025	3.310	-0.328	0.672	0.055	-0.260	-0.795	-0.002
223	B	231	TYR	0	-0.029	-0.016	5.654	0.445	0.445	0.000	0.000	0.000	0.000
224	B	232	ILE	0	-0.032	0.017	8.107	-0.611	-0.611	0.000	0.000	0.000	0.000
225	B	233	SER	0	-0.038	-0.029	7.653	0.690	0.690	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.092	0.037	9.898	-0.352	-0.352	0.000	0.000	0.000	0.000
227	B	235	SER	0	0.029	0.019	12.193	0.304	0.304	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.041	-0.062	14.010	-0.201	-0.201	0.000	0.000	0.000	0.000
229	B	237	SER	0	-0.017	-0.002	16.047	-0.200	-0.200	0.000	0.000	0.000	0.000
230	B	238	SER	0	-0.012	-0.016	16.354	-0.167	-0.167	0.000	0.000	0.000	0.000
231	B	239	ILE	0	0.017	0.009	13.788	-0.107	-0.107	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.922	-0.954	17.281	0.783	0.783	0.000	0.000	0.000	0.000
233	B	241	LYS	1	0.968	0.973	20.497	-0.365	-0.365	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.003	0.012	17.274	-0.063	-0.063	0.000	0.000	0.000	0.000
235	B	243	MET	0	-0.058	-0.041	16.092	-0.084	-0.084	0.000	0.000	0.000	0.000
236	B	244	GLU	-1	-0.994	-1.004	21.213	0.192	0.192	0.000	0.000	0.000	0.000
237	B	245	ALA	0	0.026	0.022	24.452	-0.025	-0.025	0.000	0.000	0.000	0.000
238	B	246	LEU	0	-0.058	-0.016	19.944	-0.037	-0.037	0.000	0.000	0.000	0.000
239	B	247	GLY	0	0.029	0.031	24.044	-0.022	-0.022	0.000	0.000	0.000	0.000
240	B	248	ALA	0	-0.059	-0.024	19.775	0.029	0.029	0.000	0.000	0.000	0.000
241	B	249	LYS	1	0.927	0.963	21.543	-0.275	-0.275	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.957	0.991	15.660	-1.450	-1.450	0.000	0.000	0.000	0.000
243	B	251	ARG	1	0.935	0.960	15.602	-0.402	-0.402	0.000	0.000	0.000	0.000
244	B	252	LEU	0	-0.051	-0.020	17.571	0.003	0.003	0.000	0.000	0.000	0.000
245	B	253	PHE	0	0.002	0.002	13.075	0.094	0.094	0.000	0.000	0.000	0.000
246	B	254	ASP	-1	-0.833	-0.917	11.159	1.268	1.268	0.000	0.000	0.000	0.000
247	B	255	TYR	0	0.006	-0.002	14.305	0.007	0.007	0.000	0.000	0.000	0.000
248	B	256	VAL	0	-0.053	-0.036	16.003	-0.089	-0.089	0.000	0.000	0.000	0.000
249	B	257	VAL	0	0.070	0.037	18.555	0.030	0.030	0.000	0.000	0.000	0.000
250	B	258	LYS	1	0.913	0.964	21.380	-0.027	-0.027	0.000	0.000	0.000	0.000
251	B	296	CYS	0	-0.065	-0.020	17.894	-0.049	-0.049	0.000	0.000	0.000	0.000
252	B	260	ASN	0	0.030	-0.007	22.757	-0.026	-0.026	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.896	-0.959	24.783	-0.056	-0.056	0.000	0.000	0.000	0.000
254	B	262	GLY	0	0.036	0.049	22.465	-0.011	-0.011	0.000	0.000	0.000	0.000
255	B	263	PRO	0	-0.020	-0.019	23.116	-0.023	-0.023	0.000	0.000	0.000	0.000
256	B	264	THR	0	-0.113	-0.056	25.626	0.001	0.001	0.000	0.000	0.000	0.000
257	B	265	LEU	0	-0.025	-0.011	21.457	0.022	0.022	0.000	0.000	0.000	0.000
258	B	266	PRO	0	-0.015	0.004	24.986	-0.041	-0.041	0.000	0.000	0.000	0.000
259	B	267	ASP	-1	-0.843	-0.926	23.835	-0.541	-0.541	0.000	0.000	0.000	0.000
260	B	268	ILE	0	-0.033	-0.018	18.373	0.063	0.063	0.000	0.000	0.000	0.000
261	B	269	SER	0	-0.083	-0.116	20.925	-0.116	-0.116	0.000	0.000	0.000	0.000
262	B	270	PHE	0	0.036	0.006	15.285	0.038	0.038	0.000	0.000	0.000	0.000
263	B	271	HIS	0	0.024	0.027	19.291	-0.095	-0.095	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.004	-0.017	15.795	-0.021	-0.021	0.000	0.000	0.000	0.000
265	B	273	GLY	0	-0.005	-0.008	19.721	0.012	0.012	0.000	0.000	0.000	0.000
266	B	274	GLY	0	-0.028	-0.001	21.902	0.018	0.018	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.938	0.947	22.418	0.793	0.793	0.000	0.000	0.000	0.000
268	B	276	GLU	-1	-0.785	-0.821	22.638	-0.633	-0.633	0.000	0.000	0.000	0.000
269	B	277	TYR	0	-0.019	0.005	18.551	-0.023	-0.023	0.000	0.000	0.000	0.000
270	B	278	THR	0	0.010	-0.005	20.009	0.006	0.006	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.027	-0.011	15.781	-0.071	-0.071	0.000	0.000	0.000	0.000
272	B	280	THR	0	0.016	0.012	20.463	0.109	0.109	0.000	0.000	0.000	0.000
273	B	281	SER	0	0.055	0.014	20.191	-0.084	-0.084	0.000	0.000	0.000	0.000
274	B	282	ALA	0	-0.008	-0.013	19.447	-0.022	-0.022	0.000	0.000	0.000	0.000
275	B	283	ASP	-1	-0.813	-0.900	17.702	-1.072	-1.072	0.000	0.000	0.000	0.000
276	B	284	TYR	0	-0.038	-0.027	15.169	-0.132	-0.132	0.000	0.000	0.000	0.000
277	B	285	VAL	0	-0.066	-0.028	15.434	0.114	0.114	0.000	0.000	0.000	0.000
278	B	286	PHE	0	0.023	-0.011	9.385	-0.050	-0.050	0.000	0.000	0.000	0.000
279	B	287	GLN	0	-0.061	-0.033	15.119	-0.013	-0.013	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.865	-0.913	14.834	-0.499	-0.499	0.000	0.000	0.000	0.000
281	B	289	SER	0	-0.077	-0.049	18.414	0.047	0.047	0.000	0.000	0.000	0.000
282	B	290	TYR	0	0.116	0.047	22.004	0.012	0.012	0.000	0.000	0.000	0.000
283	B	291	SER	0	-0.002	-0.002	24.781	0.034	0.034	0.000	0.000	0.000	0.000
284	B	292	SER	0	-0.005	-0.005	25.797	0.008	0.008	0.000	0.000	0.000	0.000
285	B	293	LYS	1	0.922	0.946	27.478	0.055	0.055	0.000	0.000	0.000	0.000
286	B	294	LYS	1	0.937	0.979	22.296	0.057	0.057	0.000	0.000	0.000	0.000
287	B	295	LEU	0	0.021	0.016	20.031	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	297	THR	0	0.060	0.031	12.660	0.064	0.064	0.000	0.000	0.000	0.000
289	B	298	LEU	0	0.024	0.018	14.390	-0.105	-0.105	0.000	0.000	0.000	0.000
290	B	299	ALA	0	0.007	0.023	10.925	0.082	0.082	0.000	0.000	0.000	0.000
291	B	300	ILE	0	-0.007	-0.001	11.529	-0.325	-0.325	0.000	0.000	0.000	0.000
292	B	301	HIS	0	0.015	0.006	9.340	0.027	0.027	0.000	0.000	0.000	0.000
293	B	302	ALA	0	-0.026	-0.017	11.487	-0.172	-0.172	0.000	0.000	0.000	0.000
294	B	303	MET	0	-0.008	-0.019	6.173	0.856	0.856	0.000	0.000	0.000	0.000
295	B	304	ASP	-1	-0.829	-0.866	10.118	1.502	1.502	0.000	0.000	0.000	0.000
296	B	305	ILE	0	0.000	-0.002	5.484	1.128	1.128	0.000	0.000	0.000	0.000
297	B	306	PRO	0	0.014	0.003	6.126	-0.870	-0.870	0.000	0.000	0.000	0.000
298	B	307	PRO	0	-0.005	0.022	7.957	-0.221	-0.221	0.000	0.000	0.000	0.000
299	B	308	PRO	0	-0.030	-0.034	7.472	0.312	0.312	0.000	0.000	0.000	0.000
300	B	309	THR	0	-0.003	-0.006	4.402	-0.342	-0.229	-0.001	-0.003	-0.109	0.000
301	B	310	GLY	0	0.024	0.017	7.590	-0.325	-0.325	0.000	0.000	0.000	0.000
302	B	311	PRO	0	0.007	-0.026	10.041	-0.030	-0.030	0.000	0.000	0.000	0.000
303	B	312	THR	0	-0.057	-0.027	8.281	-0.379	-0.379	0.000	0.000	0.000	0.000
304	B	313	TRP	0	0.017	0.009	10.131	0.389	0.389	0.000	0.000	0.000	0.000
305	B	314	ALA	0	0.001	0.017	6.043	-0.285	-0.285	0.000	0.000	0.000	0.000
306	B	315	LEU	0	-0.030	-0.019	8.111	0.504	0.504	0.000	0.000	0.000	0.000
307	B	316	GLY	0	0.068	0.029	7.124	-0.587	-0.587	0.000	0.000	0.000	0.000
308	B	317	ALA	0	0.038	-0.002	7.541	0.657	0.657	0.000	0.000	0.000	0.000
309	B	318	THR	0	-0.080	-0.056	9.439	0.382	0.382	0.000	0.000	0.000	0.000
310	B	319	PHE	0	-0.014	0.001	11.489	0.358	0.358	0.000	0.000	0.000	0.000
311	B	320	ILE	0	-0.008	-0.003	8.653	0.214	0.214	0.000	0.000	0.000	0.000
312	B	321	ARG	1	0.885	0.964	9.472	2.498	2.498	0.000	0.000	0.000	0.000
313	B	322	LYS	1	0.799	0.917	14.960	1.224	1.224	0.000	0.000	0.000	0.000
314	B	323	PHE	0	-0.036	-0.031	15.918	0.225	0.225	0.000	0.000	0.000	0.000
315	B	324	TYR	0	0.108	0.069	15.178	-0.301	-0.301	0.000	0.000	0.000	0.000
316	B	325	THR	0	0.009	-0.015	11.651	0.057	0.057	0.000	0.000	0.000	0.000
317	B	326	GLU	-1	-0.881	-0.949	14.592	-1.605	-1.605	0.000	0.000	0.000	0.000
318	B	327	PHE	0	0.008	0.011	9.080	0.048	0.048	0.000	0.000	0.000	0.000
319	B	328	ASP	-1	-0.758	-0.898	14.118	-1.278	-1.278	0.000	0.000	0.000	0.000
320	B	329	ARG	1	0.943	0.961	12.349	1.917	1.917	0.000	0.000	0.000	0.000
321	B	330	ARG	1	0.936	0.996	16.680	1.039	1.039	0.000	0.000	0.000	0.000
322	B	331	ASN	0	-0.084	-0.068	20.124	0.164	0.164	0.000	0.000	0.000	0.000
323	B	332	ASN	0	-0.021	0.002	15.456	-0.080	-0.080	0.000	0.000	0.000	0.000
324	B	333	ARG	1	0.896	0.965	17.163	1.272	1.272	0.000	0.000	0.000	0.000
325	B	334	ILE	0	0.022	0.005	11.526	-0.156	-0.156	0.000	0.000	0.000	0.000
326	B	335	GLY	0	-0.017	-0.010	15.677	0.172	0.172	0.000	0.000	0.000	0.000
327	B	336	PHE	0	0.021	0.014	12.968	-0.197	-0.197	0.000	0.000	0.000	0.000
328	B	337	ALA	0	0.028	0.003	18.051	0.171	0.171	0.000	0.000	0.000	0.000
329	B	338	LEU	0	-0.030	0.000	19.475	-0.140	-0.140	0.000	0.000	0.000	0.000
330	B	339	ALA	0	0.022	0.020	18.295	0.026	0.026	0.000	0.000	0.000	0.000
331	B	340	ARG	0	-0.038	-0.004	20.437	-0.138	-0.138	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #332(B:402:VYD )