FMO DATABASE

FMODB ID: 9YVY2

Calculation Name: 3VYD-B-Xray80

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	-5185020.83955
FMO2-HF: Nuclear repulsion	5053974.710106
FMO2-HF: Total energy	-131046.129444
FMO2-MP2: Total energy	-131424.540526

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.
-129.947	-126.579	116.206	-48.573	-70.995	0.040

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.
-129.947	-126.579	116.206	-48.573	-70.995	-0.04

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	1.260	1.260	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.051	0.031	18.254	-0.087	-0.087	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.018	0.007	13.415	0.142	0.142	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.015	0.007	15.091	-0.156	-0.156	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.061	-0.023	10.099	-0.066	-0.066	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.009	0.010	11.712	0.240	0.240	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.014	-0.004	10.512	-0.526	-0.526	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.057	0.027	5.715	0.489	0.489	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.016	-0.006	7.624	-0.367	-0.367	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.805	-0.894	9.020	-1.696	-1.696	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.118	-0.053	4.002	-0.755	-0.585	0.000	-0.016	-0.153	0.000
12	B	19	GLN	0	0.034	0.035	2.432	-2.822	-1.301	1.562	-0.782	-2.300	-0.004
13	B	20	TYR	0	0.035	0.019	5.605	0.841	0.841	0.000	0.000	0.000	0.000
14	B	21	TYR	0	0.010	-0.004	7.164	-0.505	-0.505	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.076	0.049	8.915	0.336	0.336	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.961	-0.981	11.213	-1.374	-1.374	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.017	-0.003	11.728	-0.058	-0.058	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.044	-0.019	14.738	0.126	0.126	0.000	0.000	0.000	0.000
19	B	26	ILE	0	0.003	-0.014	13.281	-0.078	-0.078	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.081	0.039	17.896	0.083	0.083	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.113	-0.008	21.457	-0.047	-0.047	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.034	-0.016	24.932	0.041	0.041	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.022	-0.005	20.643	0.009	0.009	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.007	0.007	18.213	0.051	0.051	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.030	-0.031	16.245	-0.035	-0.035	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.016	0.004	11.374	0.123	0.123	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.992	1.006	10.561	0.678	0.678	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.025	-0.006	7.296	0.195	0.195	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.072	0.037	2.723	-0.990	0.030	0.253	-0.178	-1.095	0.000
30	B	37	PHE	0	-0.029	-0.016	5.125	0.172	0.290	-0.001	-0.003	-0.113	0.000
31	B	38	ASP	-1	-0.677	-0.814	2.240	-18.958	-19.872	9.767	-3.095	-5.758	-0.030
32	B	39	THR	0	-0.048	-0.010	5.040	-0.337	-0.155	-0.001	-0.015	-0.167	0.000
33	B	40	GLY	0	0.028	0.015	2.354	1.987	2.552	1.113	-0.624	-1.053	0.000
34	B	41	SER	0	-0.064	-0.066	2.227	-9.166	-5.261	7.050	-3.969	-6.986	-0.039
35	B	42	SER	0	0.004	-0.018	3.025	1.912	1.000	0.093	1.427	-0.609	0.000
36	B	43	ASN	0	0.003	0.013	4.335	0.226	0.452	0.000	-0.014	-0.212	0.000
37	B	44	VAL	0	0.040	0.021	6.611	-0.520	-0.520	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.039	-0.032	3.819	0.204	0.674	0.003	-0.043	-0.430	0.000
39	B	46	VAL	0	0.067	0.044	8.110	-0.231	-0.231	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.008	0.015	8.990	0.155	0.155	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.015	-0.014	11.634	-0.179	-0.179	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.004	-0.004	15.327	0.130	0.130	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.873	0.944	18.564	-0.162	-0.162	0.000	0.000	0.000	0.000
44	B	51	CYS	0	-0.043	0.047	14.109	0.095	0.095	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.018	0.014	16.836	-0.116	-0.116	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.896	0.936	16.446	-0.450	-0.450	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.009	-0.017	17.406	0.016	0.016	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	-0.004	-0.020	12.204	0.007	0.007	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.066	0.025	8.408	-0.211	-0.211	0.000	0.000	0.000	0.000
51	B	58	CYS	0	0.011	-0.004	10.231	-0.127	-0.127	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.085	-0.033	12.678	-0.198	-0.198	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.063	-0.044	10.701	-0.152	-0.152	0.000	0.000	0.000	0.000
54	B	61	HIS	0	0.029	0.049	6.582	-0.331	-0.331	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.854	0.942	11.946	0.389	0.389	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.044	-0.032	13.318	0.031	0.031	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.048	-0.014	15.258	-0.087	-0.087	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.813	-0.923	16.839	0.122	0.122	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.001	-0.007	20.506	-0.049	-0.049	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.084	-0.036	21.909	-0.018	-0.018	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.920	-0.949	23.626	-0.079	-0.079	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.087	-0.046	22.312	-0.050	-0.050	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.059	-0.037	24.454	0.014	0.014	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.088	-0.088	23.195	0.009	0.009	0.000	0.000	0.000	0.000
65	B	72	TYR	0	0.023	0.026	19.895	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.873	0.931	21.482	0.341	0.341	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.004	0.010	20.615	0.006	0.006	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.003	-0.012	16.452	-0.007	-0.007	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.008	0.001	17.711	0.024	0.024	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.057	-0.015	14.648	0.081	0.081	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.920	-0.963	13.123	0.756	0.756	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.010	0.000	7.011	-0.116	-0.116	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.011	-0.017	7.320	0.225	0.225	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.012	-0.001	3.545	-0.723	-0.219	0.018	-0.080	-0.443	0.000
75	B	82	ARG	1	0.928	0.961	3.748	-2.264	-1.797	0.004	-0.098	-0.372	0.000
76	B	83	TYR	0	0.047	0.024	1.931	-9.660	-2.884	6.875	-3.647	-10.004	-0.005
77	B	84	SER	0	-0.003	-0.017	1.773	-19.605	-21.378	14.405	-5.253	-7.378	0.046
78	B	85	THR	0	-0.044	-0.073	1.402	-15.676	-48.148	60.234	-21.905	-5.857	0.050
79	B	86	GLY	0	0.022	0.017	4.449	-2.043	-1.808	-0.001	-0.029	-0.206	0.000
80	B	87	THR	0	-0.057	-0.034	5.765	0.087	0.087	0.000	0.000	0.000	0.000
81	B	88	VAL	0	0.014	0.021	6.160	-0.093	-0.093	0.000	0.000	0.000	0.000
82	B	89	SER	0	-0.003	0.002	8.103	-0.195	-0.195	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.050	0.030	10.737	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	91	PHE	0	-0.016	0.025	12.650	-0.022	-0.022	0.000	0.000	0.000	0.000
85	B	92	LEU	0	0.000	-0.011	10.558	-0.075	-0.075	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.024	-0.031	14.071	0.091	0.091	0.000	0.000	0.000	0.000
87	B	94	GLN	0	-0.002	0.008	15.788	-0.139	-0.139	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.719	-0.825	18.291	-0.375	-0.375	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.001	0.004	19.390	-0.090	-0.090	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.018	0.011	14.397	0.009	0.009	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.067	-0.021	18.112	0.028	0.028	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.065	0.024	14.427	-0.055	-0.055	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.078	0.038	16.779	0.022	0.022	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.038	-0.010	18.805	0.027	0.027	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.010	0.001	19.773	0.075	0.075	0.000	0.000	0.000	0.000
96	B	103	THR	0	-0.040	-0.024	19.943	-0.032	-0.032	0.000	0.000	0.000	0.000
97	B	104	VAL	0	0.030	0.026	17.881	0.032	0.032	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.046	-0.027	19.615	0.008	0.008	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.035	0.026	12.189	-0.080	-0.080	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.034	-0.011	13.554	0.133	0.133	0.000	0.000	0.000	0.000
101	B	108	PHE	0	-0.011	-0.016	11.905	-0.181	-0.181	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.034	0.006	10.833	0.150	0.150	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.807	-0.885	11.841	-0.027	-0.027	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.013	-0.003	8.584	0.101	0.101	0.000	0.000	0.000	0.000
105	B	112	THR	0	0.038	-0.047	12.014	-0.065	-0.065	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.954	-0.983	12.563	1.757	1.757	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.010	0.005	7.494	0.314	0.314	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.019	0.013	7.374	-0.395	-0.395	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.015	-0.013	7.350	0.613	0.613	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.015	0.018	6.887	-0.195	-0.195	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.046	0.002	2.935	-4.622	-2.353	1.858	-1.105	-3.021	0.010
112	B	119	PHE	0	0.105	0.018	3.310	-5.209	-2.524	0.532	-0.852	-2.364	-0.003
113	B	120	MET	0	-0.037	0.009	4.230	-1.531	-1.531	0.006	0.180	-0.187	0.000
114	B	121	LEU	0	-0.091	-0.056	2.441	-1.452	-0.355	0.556	-0.314	-1.339	0.001
115	B	122	ALA	0	-0.039	-0.002	2.939	-4.492	-2.262	0.917	-0.913	-2.235	-0.006
116	B	123	GLU	-1	-0.935	-0.970	3.382	-0.315	-0.170	0.052	0.095	-0.293	0.000
117	B	124	PHE	0	-0.106	-0.055	2.425	-4.098	-1.353	3.761	-1.293	-5.213	-0.003
118	B	125	ASP	-1	-0.792	-0.907	7.169	0.152	0.152	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.006	-0.021	6.046	0.642	0.642	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.049	-0.017	2.697	-1.732	-0.939	0.861	-0.239	-1.415	0.000
121	B	128	VAL	0	-0.026	-0.020	5.373	0.767	0.853	-0.001	-0.003	-0.082	0.000
122	B	129	GLY	0	-0.009	0.004	6.509	-0.659	-0.659	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.067	-0.045	7.364	1.149	1.149	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.018	0.004	6.140	0.297	0.297	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.038	-0.004	7.210	0.780	0.780	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.050	0.026	6.846	-0.252	-0.252	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.932	-0.968	7.748	-1.679	-1.679	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.041	-0.019	2.845	-1.375	-0.390	0.158	-0.280	-0.864	-0.001
129	B	136	ALA	0	-0.008	0.007	3.260	-1.696	-0.686	0.064	-0.487	-0.586	-0.004
130	B	137	ILE	0	-0.051	-0.022	2.848	-0.333	0.368	0.326	-0.139	-0.888	0.001
131	B	138	GLY	0	0.039	0.008	5.343	0.136	0.154	-0.001	0.000	-0.017	0.000
132	B	139	ARG	1	0.868	0.918	8.440	0.935	0.935	0.000	0.000	0.000	0.000
133	B	140	VAL	0	0.026	0.032	8.882	0.031	0.031	0.000	0.000	0.000	0.000
134	B	141	THR	0	-0.025	-0.016	9.864	-0.202	-0.202	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.040	0.036	8.736	0.047	0.047	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.048	0.014	10.774	0.190	0.190	0.000	0.000	0.000	0.000
137	B	144	PHE	0	0.019	0.008	12.647	0.159	0.159	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.787	-0.907	12.759	-1.762	-1.762	0.000	0.000	0.000	0.000
139	B	146	ASN	0	-0.036	-0.025	14.844	0.254	0.254	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.017	-0.014	16.605	0.136	0.136	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.042	-0.017	17.852	0.117	0.117	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.037	-0.020	19.231	0.127	0.127	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.097	-0.044	21.438	0.059	0.059	0.000	0.000	0.000	0.000
144	B	151	GLY	0	0.005	0.011	23.321	0.055	0.055	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.055	-0.029	23.944	0.041	0.041	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.064	-0.025	19.766	0.013	0.013	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.953	0.969	24.035	0.971	0.971	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.876	-0.940	22.652	-0.927	-0.927	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.928	-0.945	18.511	-1.540	-1.540	0.000	0.000	0.000	0.000
150	B	157	VAL	0	0.028	-0.001	17.443	-0.103	-0.103	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.028	-0.016	10.646	0.130	0.130	0.000	0.000	0.000	0.000
152	B	159	SER	0	0.016	-0.006	14.560	-0.179	-0.179	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.028	-0.024	8.618	0.037	0.037	0.000	0.000	0.000	0.000
154	B	161	TYR	0	-0.013	-0.003	13.474	0.074	0.074	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.038	-0.055	7.114	0.250	0.250	0.000	0.000	0.000	0.000
156	B	163	ASN	0	0.031	0.013	13.963	0.168	0.168	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.951	0.958	13.970	1.028	1.028	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.872	-0.918	13.574	-1.013	-1.013	0.000	0.000	0.000	0.000
159	B	166	SER	0	-0.127	-0.089	15.573	0.107	0.107	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.910	-0.919	17.808	-0.477	-0.477	0.000	0.000	0.000	0.000
161	B	168	ASN	0	0.012	-0.005	12.981	0.076	0.076	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.027	0.006	16.862	-0.036	-0.036	0.000	0.000	0.000	0.000
163	B	170	GLN	0	-0.064	-0.046	18.634	-0.041	-0.041	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.056	-0.044	18.188	-0.012	-0.012	0.000	0.000	0.000	0.000
165	B	172	LEU	0	-0.003	0.014	17.992	-0.017	-0.017	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.058	0.028	14.696	-0.021	-0.021	0.000	0.000	0.000	0.000
167	B	174	GLY	0	0.075	0.001	14.017	-0.243	-0.243	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.040	-0.018	14.989	0.136	0.136	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.037	0.038	10.186	-0.120	-0.120	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.059	-0.030	14.717	0.264	0.264	0.000	0.000	0.000	0.000
171	B	178	LEU	0	0.023	0.017	14.532	-0.076	-0.076	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.012	-0.017	18.227	0.172	0.172	0.000	0.000	0.000	0.000
173	B	180	GLY	0	-0.033	-0.023	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	-0.133	-0.133	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.805	-0.924	20.519	-1.067	-1.067	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.005	-0.013	22.449	-0.022	-0.022	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.072	-0.026	24.341	0.093	0.093	0.000	0.000	0.000	0.000
178	B	185	HIS	0	-0.034	-0.019	20.426	0.034	0.034	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.012	-0.004	20.835	-0.061	-0.061	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.937	-0.956	22.759	-0.768	-0.768	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.043	-0.029	25.104	-0.017	-0.017	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	0.012	18.938	0.003	0.003	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.064	-0.029	21.537	0.123	0.123	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.055	-0.029	18.941	-0.038	-0.038	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.024	0.003	17.009	0.145	0.145	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.035	-0.031	17.477	-0.187	-0.187	0.000	0.000	0.000	0.000
188	B	195	LEU	0	-0.020	-0.006	12.685	0.003	0.003	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.054	-0.012	14.147	0.190	0.190	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.930	0.949	10.957	1.234	1.234	0.000	0.000	0.000	0.000
191	B	198	THR	0	0.015	0.016	12.814	-0.208	-0.208	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.024	0.014	10.149	0.187	0.187	0.000	0.000	0.000	0.000
193	B	200	VAL	0	0.013	0.001	6.503	-0.392	-0.392	0.000	0.000	0.000	0.000
194	B	201	TRP	0	0.000	0.008	7.947	0.887	0.887	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.070	-0.040	9.193	-0.388	-0.388	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.032	0.004	11.130	0.276	0.276	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.028	-0.020	14.273	0.174	0.174	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.004	0.009	14.930	-0.134	-0.134	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.879	0.924	17.893	0.566	0.566	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.086	0.047	20.097	0.059	0.059	0.000	0.000	0.000	0.000
201	B	208	VAL	0	-0.068	-0.055	17.526	-0.102	-0.102	0.000	0.000	0.000	0.000
202	B	209	SER	0	-0.012	0.000	20.845	0.099	0.099	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.011	0.013	21.976	-0.049	-0.049	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.008	0.006	24.346	0.048	0.048	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.048	-0.030	27.431	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	213	SER	0	-0.003	0.010	28.036	-0.001	-0.001	0.000	0.000	0.000	0.000
207	B	214	THR	0	0.036	-0.001	24.599	-0.014	-0.014	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	-0.130	-0.046	16.002	-0.025	-0.025	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.879	-0.941	20.478	-0.088	-0.088	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.925	-0.951	23.470	-0.102	-0.102	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.094	-0.044	20.561	-0.018	-0.018	0.000	0.000	0.000	0.000
214	B	222	LEU	0	-0.009	0.003	12.599	-0.135	-0.135	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.066	0.039	11.290	0.177	0.177	0.000	0.000	0.000	0.000
216	B	224	LEU	0	0.001	0.000	4.428	-0.018	0.157	0.000	-0.007	-0.167	0.000
217	B	225	VAL	0	0.005	0.013	8.354	0.158	0.158	0.000	0.000	0.000	0.000
218	B	226	ASP	-1	-0.818	-0.920	2.185	-28.207	-24.572	3.547	-3.112	-4.069	-0.041
219	B	227	THR	0	-0.024	-0.028	4.906	0.011	0.184	-0.001	-0.011	-0.161	0.000
220	B	228	GLY	0	0.077	0.065	2.386	1.224	2.115	1.001	-0.573	-1.318	0.000
221	B	229	ALA	0	-0.079	-0.021	2.814	-3.485	-0.955	1.142	-0.935	-2.737	-0.010
222	B	230	SER	0	0.013	-0.025	3.310	-0.340	0.658	0.055	-0.258	-0.794	-0.002
223	B	231	TYR	0	-0.030	-0.017	5.654	0.416	0.416	0.000	0.000	0.000	0.000
224	B	232	ILE	0	-0.032	0.017	8.107	-0.605	-0.605	0.000	0.000	0.000	0.000
225	B	233	SER	0	-0.038	-0.029	7.651	0.692	0.692	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.092	0.037	9.898	-0.357	-0.357	0.000	0.000	0.000	0.000
227	B	235	SER	0	0.030	0.019	12.193	0.307	0.307	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.042	-0.062	14.010	-0.200	-0.200	0.000	0.000	0.000	0.000
229	B	237	SER	0	-0.017	-0.002	16.047	-0.202	-0.202	0.000	0.000	0.000	0.000
230	B	238	SER	0	-0.012	-0.016	16.354	-0.169	-0.169	0.000	0.000	0.000	0.000
231	B	239	ILE	0	0.018	0.010	13.789	-0.109	-0.109	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.923	-0.954	17.281	0.805	0.805	0.000	0.000	0.000	0.000
233	B	241	LYS	1	0.967	0.973	20.497	-0.384	-0.384	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.002	0.012	17.274	-0.064	-0.064	0.000	0.000	0.000	0.000
235	B	243	MET	0	-0.058	-0.041	16.092	-0.085	-0.085	0.000	0.000	0.000	0.000
236	B	244	GLU	-1	-0.994	-1.004	21.213	0.210	0.210	0.000	0.000	0.000	0.000
237	B	245	ALA	0	0.025	0.022	24.452	-0.026	-0.026	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	0.028	0.030	24.044	-0.023	-0.023	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	0.926	0.963	21.543	-0.298	-0.298	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.958	0.992	15.660	-1.486	-1.486	0.000	0.000	0.000	0.000
243	B	251	ARG	1	0.935	0.960	15.602	-0.444	-0.444	0.000	0.000	0.000	0.000
244	B	252	LEU	0	-0.051	-0.021	17.571	0.001	0.001	0.000	0.000	0.000	0.000
245	B	253	PHE	0	0.003	0.002	13.075	0.090	0.090	0.000	0.000	0.000	0.000
246	B	254	ASP	-1	-0.832	-0.916	11.159	1.341	1.341	0.000	0.000	0.000	0.000
247	B	255	TYR	0	0.006	-0.002	14.305	0.001	0.001	0.000	0.000	0.000	0.000
248	B	256	VAL	0	-0.053	-0.036	16.003	-0.086	-0.086	0.000	0.000	0.000	0.000
249	B	257	VAL	0	0.070	0.037	18.555	0.027	0.027	0.000	0.000	0.000	0.000
250	B	258	LYS	1	0.912	0.963	21.380	-0.045	-0.045	0.000	0.000	0.000	0.000
251	B	296	CYS	0	-0.063	-0.019	17.894	-0.047	-0.047	0.000	0.000	0.000	0.000
252	B	260	ASN	0	0.030	-0.007	22.757	-0.025	-0.025	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.897	-0.959	24.783	-0.037	-0.037	0.000	0.000	0.000	0.000
254	B	262	GLY	0	0.037	0.049	22.465	-0.011	-0.011	0.000	0.000	0.000	0.000
255	B	263	PRO	0	-0.019	-0.019	23.116	-0.023	-0.023	0.000	0.000	0.000	0.000
256	B	264	THR	0	-0.114	-0.056	25.626	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	265	LEU	0	-0.026	-0.011	21.456	0.021	0.021	0.000	0.000	0.000	0.000
258	B	266	PRO	0	-0.016	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	-0.514	-0.514	0.000	0.000	0.000	0.000
260	B	268	ILE	0	-0.033	-0.018	18.373	0.062	0.062	0.000	0.000	0.000	0.000
261	B	269	SER	0	-0.084	-0.116	20.925	-0.115	-0.115	0.000	0.000	0.000	0.000
262	B	270	PHE	0	0.036	0.006	15.285	0.039	0.039	0.000	0.000	0.000	0.000
263	B	271	HIS	0	0.024	0.027	19.292	-0.097	-0.097	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.003	-0.016	15.796	-0.020	-0.020	0.000	0.000	0.000	0.000
265	B	273	GLY	0	-0.005	-0.007	19.722	0.012	0.012	0.000	0.000	0.000	0.000
266	B	274	GLY	0	-0.029	-0.002	21.903	0.017	0.017	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.938	0.947	22.418	0.779	0.779	0.000	0.000	0.000	0.000
268	B	276	GLU	-1	-0.785	-0.822	22.639	-0.611	-0.611	0.000	0.000	0.000	0.000
269	B	277	TYR	0	-0.018	0.005	18.552	-0.024	-0.024	0.000	0.000	0.000	0.000
270	B	278	THR	0	0.010	-0.005	20.010	0.007	0.007	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.027	-0.011	15.781	-0.070	-0.070	0.000	0.000	0.000	0.000
272	B	280	THR	0	0.015	0.012	20.463	0.108	0.108	0.000	0.000	0.000	0.000
273	B	281	SER	0	0.054	0.014	20.191	-0.081	-0.081	0.000	0.000	0.000	0.000
274	B	282	ALA	0	-0.007	-0.012	19.447	-0.019	-0.019	0.000	0.000	0.000	0.000
275	B	283	ASP	-1	-0.813	-0.900	17.702	-1.035	-1.035	0.000	0.000	0.000	0.000
276	B	284	TYR	0	-0.038	-0.027	15.169	-0.126	-0.126	0.000	0.000	0.000	0.000
277	B	285	VAL	0	-0.067	-0.028	15.434	0.118	0.118	0.000	0.000	0.000	0.000
278	B	286	PHE	0	0.023	-0.011	9.385	-0.049	-0.049	0.000	0.000	0.000	0.000
279	B	287	GLN	0	-0.060	-0.033	15.119	-0.014	-0.014	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.863	-0.911	14.834	-0.450	-0.450	0.000	0.000	0.000	0.000
281	B	289	SER	0	-0.075	-0.048	18.414	0.043	0.043	0.000	0.000	0.000	0.000
282	B	290	TYR	0	0.117	0.047	22.004	0.014	0.014	0.000	0.000	0.000	0.000
283	B	291	SER	0	-0.003	-0.002	24.781	0.032	0.032	0.000	0.000	0.000	0.000
284	B	292	SER	0	-0.006	-0.005	25.797	0.009	0.009	0.000	0.000	0.000	0.000
285	B	293	LYS	1	0.921	0.946	27.478	0.038	0.038	0.000	0.000	0.000	0.000
286	B	294	LYS	1	0.938	0.979	22.296	0.034	0.034	0.000	0.000	0.000	0.000
287	B	295	LEU	0	0.020	0.015	20.031	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	297	THR	0	0.060	0.031	12.661	0.060	0.060	0.000	0.000	0.000	0.000
289	B	298	LEU	0	0.024	0.018	14.391	-0.105	-0.105	0.000	0.000	0.000	0.000
290	B	299	ALA	0	0.007	0.023	10.925	0.089	0.089	0.000	0.000	0.000	0.000
291	B	300	ILE	0	-0.007	-0.002	11.529	-0.319	-0.319	0.000	0.000	0.000	0.000
292	B	301	HIS	0	0.015	0.006	9.340	0.025	0.025	0.000	0.000	0.000	0.000
293	B	302	ALA	0	-0.026	-0.017	11.487	-0.173	-0.173	0.000	0.000	0.000	0.000
294	B	303	MET	0	-0.007	-0.018	6.173	0.853	0.853	0.000	0.000	0.000	0.000
295	B	304	ASP	-1	-0.829	-0.866	10.118	1.532	1.532	0.000	0.000	0.000	0.000
296	B	305	ILE	0	0.001	-0.001	5.484	1.120	1.120	0.000	0.000	0.000	0.000
297	B	306	PRO	0	0.014	0.003	6.126	-0.879	-0.879	0.000	0.000	0.000	0.000
298	B	307	PRO	0	-0.006	0.021	7.957	-0.218	-0.218	0.000	0.000	0.000	0.000
299	B	308	PRO	0	-0.028	-0.033	7.472	0.309	0.309	0.000	0.000	0.000	0.000
300	B	309	THR	0	-0.002	-0.005	4.403	-0.346	-0.232	-0.001	-0.003	-0.109	0.000
301	B	310	GLY	0	0.023	0.017	7.590	-0.319	-0.319	0.000	0.000	0.000	0.000
302	B	311	PRO	0	0.006	-0.027	10.041	-0.037	-0.037	0.000	0.000	0.000	0.000
303	B	312	THR	0	-0.056	-0.026	8.281	-0.385	-0.385	0.000	0.000	0.000	0.000
304	B	313	TRP	0	0.016	0.008	10.131	0.396	0.396	0.000	0.000	0.000	0.000
305	B	314	ALA	0	0.003	0.018	6.043	-0.283	-0.283	0.000	0.000	0.000	0.000
306	B	315	LEU	0	-0.031	-0.020	8.111	0.505	0.505	0.000	0.000	0.000	0.000
307	B	316	GLY	0	0.069	0.030	7.124	-0.586	-0.586	0.000	0.000	0.000	0.000
308	B	317	ALA	0	0.038	-0.002	7.541	0.638	0.638	0.000	0.000	0.000	0.000
309	B	318	THR	0	-0.080	-0.056	9.439	0.372	0.372	0.000	0.000	0.000	0.000
310	B	319	PHE	0	-0.014	0.001	11.489	0.350	0.350	0.000	0.000	0.000	0.000
311	B	320	ILE	0	-0.007	-0.003	8.653	0.209	0.209	0.000	0.000	0.000	0.000
312	B	321	ARG	1	0.885	0.964	9.472	2.409	2.409	0.000	0.000	0.000	0.000
313	B	322	LYS	1	0.799	0.916	14.960	1.188	1.188	0.000	0.000	0.000	0.000
314	B	323	PHE	0	-0.036	-0.032	15.918	0.220	0.220	0.000	0.000	0.000	0.000
315	B	324	TYR	0	0.107	0.069	15.179	-0.297	-0.297	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	-1.597	-1.597	0.000	0.000	0.000	0.000
318	B	327	PHE	0	0.008	0.011	9.080	0.050	0.050	0.000	0.000	0.000	0.000
319	B	328	ASP	-1	-0.758	-0.898	14.118	-1.279	-1.279	0.000	0.000	0.000	0.000
320	B	329	ARG	1	0.946	0.962	12.348	1.937	1.937	0.000	0.000	0.000	0.000
321	B	330	ARG	1	0.936	0.997	16.680	1.043	1.043	0.000	0.000	0.000	0.000
322	B	331	ASN	0	-0.086	-0.068	20.123	0.163	0.163	0.000	0.000	0.000	0.000
323	B	332	ASN	0	-0.019	0.003	15.455	-0.080	-0.080	0.000	0.000	0.000	0.000
324	B	333	ARG	1	0.895	0.964	17.162	1.269	1.269	0.000	0.000	0.000	0.000
325	B	334	ILE	0	0.023	0.006	11.527	-0.156	-0.156	0.000	0.000	0.000	0.000
326	B	335	GLY	0	-0.018	-0.010	15.677	0.173	0.173	0.000	0.000	0.000	0.000
327	B	336	PHE	0	0.022	0.014	12.969	-0.193	-0.193	0.000	0.000	0.000	0.000
328	B	337	ALA	0	0.028	0.002	18.052	0.168	0.168	0.000	0.000	0.000	0.000
329	B	338	LEU	0	-0.031	0.000	19.476	-0.137	-0.137	0.000	0.000	0.000	0.000
330	B	339	ALA	0	0.023	0.020	18.295	0.024	0.024	0.000	0.000	0.000	0.000
331	B	340	ARG	0	-0.039	-0.005	20.437	-0.131	-0.131	0.000	0.000	0.000	0.000

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