FMO DATABASE

FMODB ID: PJ219

Calculation Name: 3VYE-B-Xray39

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: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandCharge	VYE=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5199553.156779
FMO2-HF: Nuclear repulsion	5068545.861651
FMO2-HF: Total energy	-131007.295128
FMO2-MP2: Total energy	-131385.670234

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.
-363.494	-337.357	92.506	-41.363	-77.277	0.290

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.
-363.494	-337.357	92.506	-41.363	-77.277	-0.29

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 : 1 / q_Mulliken : 0.709 / q_NPA : 0.845

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	0.741	0.834	19.285	15.364	15.364	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.036	0.028	18.064	-0.587	-0.587	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.020	0.005	13.144	0.755	0.755	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.014	0.009	14.812	-0.827	-0.827	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.035	-0.016	10.230	-0.816	-0.816	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.023	0.014	11.850	1.678	1.678	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.045	-0.010	10.261	-2.836	-2.836	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.089	0.031	5.712	2.187	2.187	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.013	-0.012	7.548	-1.674	-1.674	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.806	-0.888	8.756	-19.990	-19.990	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.102	-0.040	3.869	-2.165	-2.000	0.000	-0.018	-0.147	0.000
12	B	19	GLN	0	0.027	0.037	2.396	-7.255	-5.405	1.729	-0.963	-2.617	-0.006
13	B	20	TYR	0	0.036	0.029	5.337	3.069	3.173	-0.001	-0.002	-0.102	0.000
14	B	21	TYR	0	0.007	-0.005	6.929	-2.785	-2.785	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.076	0.045	8.596	2.128	2.128	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.954	-0.974	10.898	-19.172	-19.172	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.039	-0.012	11.842	0.266	0.266	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.034	-0.014	14.519	0.380	0.380	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.015	-0.010	13.018	-0.223	-0.223	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.081	0.024	17.632	0.320	0.320	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.101	-0.009	21.166	0.056	0.056	0.000	0.000	0.000	0.000
22	B	29	PRO	0	-0.001	-0.026	24.789	0.380	0.380	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.032	0.008	20.581	-0.216	-0.216	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.005	0.002	18.331	-0.127	-0.127	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.007	-0.025	15.997	-0.504	-0.504	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.004	0.003	11.765	0.416	0.416	0.000	0.000	0.000	0.000
27	B	34	LYS	1	1.010	1.026	10.577	17.473	17.473	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.026	-0.011	7.224	-0.785	-0.785	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.073	0.044	2.609	-0.235	0.757	0.564	-0.237	-1.318	0.000
30	B	37	PHE	0	-0.009	-0.004	4.956	-1.050	-0.896	-0.001	-0.004	-0.149	0.000
31	B	38	ASP	-1	-0.656	-0.779	1.855	-135.531	-131.196	10.830	-7.251	-7.914	-0.095
32	B	39	THR	0	-0.022	0.010	4.506	0.576	0.895	0.000	-0.032	-0.286	0.000
33	B	40	GLY	0	0.014	0.002	2.195	8.088	9.096	1.621	-1.323	-1.305	-0.005
34	B	41	SER	0	-0.077	-0.081	1.827	-10.842	-12.928	17.606	-6.789	-8.731	-0.051
35	B	42	SER	0	0.002	-0.020	2.850	5.127	2.210	0.056	3.491	-0.629	-0.002
36	B	43	ASN	0	0.007	-0.014	4.850	4.490	4.490	0.000	0.000	0.000	0.000
37	B	44	VAL	0	0.033	0.027	6.698	-2.812	-2.812	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.042	-0.030	4.101	3.404	3.784	0.000	-0.027	-0.353	0.000
39	B	46	VAL	0	0.054	0.030	8.152	-1.675	-1.675	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.011	0.019	9.322	0.753	0.753	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.011	-0.017	11.759	0.825	0.825	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.034	0.014	15.351	0.024	0.024	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.879	0.936	18.395	13.265	13.265	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.091	-0.008	10.396	-0.387	-0.387	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.029	0.028	16.627	0.441	0.441	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.940	0.947	16.681	10.676	10.676	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.023	-0.005	17.508	0.170	0.170	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.019	0.004	12.303	0.186	0.186	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.023	-0.001	11.304	0.062	0.062	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.035	0.010	8.680	-0.051	-0.051	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.017	-0.018	12.685	-0.046	-0.046	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.077	-0.025	11.088	0.813	0.813	0.000	0.000	0.000	0.000
53	B	61	HIS	0	0.034	0.051	6.710	0.641	0.641	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.859	0.948	12.178	15.650	15.650	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.041	-0.025	13.669	-0.748	-0.748	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.041	-0.029	15.222	0.491	0.491	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.858	-0.931	16.818	-11.502	-11.502	0.000	0.000	0.000	0.000
58	B	66	ALA	0	-0.008	-0.013	20.483	0.188	0.188	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.097	-0.038	21.843	0.348	0.348	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.921	-0.950	23.506	-10.511	-10.511	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.062	-0.069	22.231	-0.052	-0.052	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.045	-0.029	24.543	0.131	0.131	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.092	-0.084	23.009	0.323	0.323	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.021	0.032	19.803	-0.148	-0.148	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.906	0.948	21.799	11.619	11.619	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.005	-0.005	20.817	-0.216	-0.216	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.765	0.882	16.676	14.073	14.073	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.064	0.012	17.831	0.331	0.331	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.008	0.018	13.611	0.323	0.323	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.937	-0.961	12.474	-14.942	-14.942	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.029	-0.015	7.717	-0.235	-0.235	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.024	-0.001	7.054	0.405	0.405	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.024	-0.010	3.260	-1.213	-0.588	0.038	-0.120	-0.543	0.000
74	B	82	ARG	1	0.942	0.961	3.485	19.503	20.038	0.010	-0.119	-0.426	0.000
75	B	83	TYR	0	0.018	0.010	1.863	-12.121	-7.064	11.095	-4.683	-11.470	-0.011
76	B	84	SER	0	0.031	0.011	2.115	-3.225	-1.641	3.223	-1.065	-3.741	0.017
77	B	85	THR	0	-0.014	-0.017	2.020	-10.860	-8.640	6.771	-3.830	-5.161	0.034
78	B	86	GLY	0	0.057	0.032	5.006	1.408	1.587	-0.001	-0.009	-0.169	0.000
79	B	87	THR	0	-0.101	-0.050	6.348	-1.224	-1.224	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.025	0.030	6.576	1.182	1.182	0.000	0.000	0.000	0.000
81	B	89	SER	0	0.022	0.001	8.277	-1.259	-1.259	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.069	0.046	10.801	0.239	0.239	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.044	0.017	13.115	0.283	0.283	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.001	0.007	11.079	-0.303	-0.303	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.037	-0.049	13.897	1.260	1.260	0.000	0.000	0.000	0.000
86	B	94	GLN	0	-0.019	-0.041	15.951	-0.269	-0.269	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.686	-0.745	18.444	-12.628	-12.628	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.008	-0.004	19.450	-0.598	-0.598	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.020	0.014	14.067	-0.107	-0.107	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.043	-0.032	17.857	0.635	0.635	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.027	0.003	14.440	-0.622	-0.622	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.086	0.044	16.654	0.265	0.265	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.029	0.016	18.678	0.228	0.228	0.000	0.000	0.000	0.000
94	B	102	ILE	0	0.026	0.019	19.556	0.531	0.531	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.003	0.015	19.957	-0.372	-0.372	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.009	0.000	17.961	0.508	0.508	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.021	-0.002	19.737	-0.374	-0.374	0.000	0.000	0.000	0.000
98	B	106	GLN	0	0.019	0.009	12.593	0.106	0.106	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.001	-0.003	14.029	0.758	0.758	0.000	0.000	0.000	0.000
100	B	108	PHE	0	0.002	0.009	11.685	-1.379	-1.379	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.023	0.010	10.701	1.227	1.227	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.765	-0.859	11.694	-15.211	-15.211	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.014	-0.001	8.559	0.764	0.764	0.000	0.000	0.000	0.000
104	B	112	THR	0	0.006	-0.016	11.976	0.483	0.483	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.916	-0.971	13.018	-14.489	-14.489	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.014	-0.002	7.759	-1.157	-1.157	0.000	0.000	0.000	0.000
107	B	115	PRO	0	0.019	0.022	7.472	0.996	0.996	0.000	0.000	0.000	0.000
108	B	116	ALA	0	-0.025	-0.026	7.362	-0.653	-0.653	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.014	0.010	6.743	-0.046	-0.046	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.023	-0.015	2.528	-0.321	-2.193	6.603	-1.278	-3.453	0.008
111	B	119	PHE	0	0.080	0.000	3.555	-4.216	-1.872	0.284	-0.640	-1.988	-0.003
112	B	120	MET	0	-0.009	0.041	4.363	-0.018	0.027	0.007	0.076	-0.128	0.000
113	B	121	LEU	0	-0.104	-0.057	2.483	-0.127	0.876	0.359	-0.253	-1.109	0.000
114	B	122	ALA	0	-0.054	-0.014	3.180	-3.555	-1.878	0.338	-0.536	-1.479	-0.003
115	B	123	GLU	-1	-0.888	-0.941	3.752	-17.496	-17.276	0.016	-0.030	-0.206	0.000
116	B	124	PHE	0	-0.117	-0.041	2.451	-3.397	-0.683	2.292	-0.969	-4.037	-0.002
117	B	125	ASP	-1	-0.817	-0.948	7.460	-18.925	-18.925	0.000	0.000	0.000	0.000
118	B	126	GLY	0	0.017	-0.017	6.745	0.179	0.179	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.044	-0.021	2.055	-3.856	-4.191	2.931	-0.544	-2.052	-0.003
120	B	128	VAL	0	-0.015	-0.013	5.232	3.952	4.069	-0.001	-0.004	-0.112	0.000
121	B	129	GLY	0	-0.035	-0.019	6.360	-2.779	-2.779	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.046	-0.037	7.049	5.957	5.957	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.013	0.000	6.209	1.967	1.967	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.009	0.021	7.251	3.661	3.661	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.050	0.051	6.644	-1.810	-1.810	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.899	-0.965	7.360	-22.093	-22.093	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.014	-0.009	2.577	0.601	1.378	0.327	-0.233	-0.871	0.000
128	B	136	ALA	0	-0.045	-0.015	2.960	-4.991	-3.279	0.213	-0.926	-0.999	-0.010
129	B	137	ILE	0	0.008	0.015	2.132	2.619	1.186	4.238	-0.508	-2.298	0.001
130	B	138	GLY	0	0.003	0.000	4.822	0.663	0.696	-0.001	-0.008	-0.023	0.000
131	B	139	ARG	1	0.886	0.939	7.814	18.179	18.179	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.015	-0.003	8.797	1.269	1.269	0.000	0.000	0.000	0.000
133	B	141	THR	0	-0.028	-0.019	9.676	-1.400	-1.400	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.046	0.041	8.250	0.056	0.056	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.059	0.013	10.388	1.497	1.497	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.006	0.006	12.431	1.149	1.149	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.823	-0.923	12.258	-20.211	-20.211	0.000	0.000	0.000	0.000
138	B	146	ASN	0	-0.022	-0.022	14.973	1.996	1.996	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.015	-0.009	16.039	1.061	1.061	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.018	0.002	17.490	0.950	0.950	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.053	-0.037	18.570	0.981	0.981	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.133	-0.066	20.954	0.812	0.812	0.000	0.000	0.000	0.000
143	B	151	GLY	0	-0.013	0.001	23.112	0.497	0.497	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.019	-0.008	23.840	0.439	0.439	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.074	-0.032	19.363	0.177	0.177	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.934	0.964	23.845	11.925	11.925	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.865	-0.942	22.561	-12.839	-12.839	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.908	-0.933	18.408	-17.857	-17.857	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.006	-0.017	17.532	-0.717	-0.717	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.037	-0.015	10.621	0.425	0.425	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.006	-0.009	14.573	-1.034	-1.034	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.017	-0.004	8.322	-0.135	-0.135	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.019	0.011	13.382	0.331	0.331	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.064	-0.067	6.806	0.202	0.202	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.046	0.032	13.627	0.600	0.600	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.962	0.955	13.571	14.607	14.607	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.892	-0.949	14.753	-14.486	-14.486	0.000	0.000	0.000	0.000
158	B	166	SER	0	0.022	-0.028	15.863	-0.146	-0.146	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.893	-0.880	17.132	-13.814	-13.814	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.075	-0.054	12.718	-0.574	-0.574	0.000	0.000	0.000	0.000
161	B	169	SER	0	-0.064	-0.033	14.578	0.029	0.029	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.051	-0.037	16.920	0.435	0.435	0.000	0.000	0.000	0.000
163	B	171	SER	0	0.005	0.004	15.344	0.402	0.402	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.016	0.015	16.616	-0.418	-0.418	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.032	-0.007	14.022	0.152	0.152	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.066	0.009	13.882	-1.045	-1.045	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.037	-0.009	14.932	0.568	0.568	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.019	0.025	10.070	-0.758	-0.758	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.059	-0.019	14.636	1.381	1.381	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.009	-0.019	14.118	-0.660	-0.660	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.029	-0.017	17.771	1.078	1.078	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.008	-0.007	19.571	0.957	0.957	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.020	0.029	19.109	-0.880	-0.880	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.815	-0.915	20.668	-13.515	-13.515	0.000	0.000	0.000	0.000
175	B	183	PRO	0	-0.017	-0.025	22.526	-0.177	-0.177	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.060	-0.021	24.308	0.530	0.530	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.011	0.002	19.994	0.086	0.086	0.000	0.000	0.000	0.000
178	B	186	TYR	0	-0.017	0.006	20.860	-0.489	-0.489	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.930	-0.951	22.753	-11.745	-11.745	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.036	-0.018	25.042	-0.203	-0.203	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.047	-0.040	25.887	-0.141	-0.141	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.022	0.019	19.320	-0.148	-0.148	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.033	-0.010	21.414	1.168	1.168	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.052	-0.038	19.316	-0.374	-0.374	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.046	-0.004	17.015	0.993	0.993	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.015	-0.023	17.683	-0.935	-0.935	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.016	0.001	12.737	-0.273	-0.273	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.061	-0.017	14.285	1.341	1.341	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.936	0.952	11.146	22.322	22.322	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.019	0.019	12.722	-1.469	-1.469	0.000	0.000	0.000	0.000
191	B	199	GLY	0	0.025	0.010	9.900	0.479	0.479	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.022	-0.015	6.429	-2.556	-2.556	0.000	0.000	0.000	0.000
193	B	201	TRP	0	0.009	0.019	8.091	3.960	3.960	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.071	-0.040	9.087	-1.604	-1.604	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.022	-0.001	10.908	2.309	2.309	0.000	0.000	0.000	0.000
196	B	204	GLN	0	-0.011	-0.017	14.329	-0.115	-0.115	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.040	-0.006	14.431	0.127	0.127	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.875	0.894	17.631	14.045	14.045	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.069	0.038	19.935	0.745	0.745	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.040	-0.032	17.041	-0.466	-0.466	0.000	0.000	0.000	0.000
201	B	209	SER	0	-0.003	0.002	20.300	0.329	0.329	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.005	0.006	22.029	-0.551	-0.551	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.009	-0.001	24.255	0.545	0.545	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.045	-0.014	27.158	-0.121	-0.121	0.000	0.000	0.000	0.000
205	B	213	SER	0	0.016	0.011	28.396	0.083	0.083	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.032	-0.019	23.863	-0.318	-0.318	0.000	0.000	0.000	0.000
207	B	215	LEU	0	0.013	0.014	24.082	0.026	0.026	0.000	0.000	0.000	0.000
208	B	216	LEU	0	-0.002	0.016	19.443	-0.110	-0.110	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.146	-0.057	16.497	-0.498	-0.498	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.886	-0.953	20.863	-11.564	-11.564	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.943	-0.951	23.431	-11.370	-11.370	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.039	-0.003	20.986	-0.081	-0.081	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.003	0.005	12.503	0.022	0.022	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.053	0.027	11.412	-0.303	-0.303	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.009	-0.002	4.518	0.898	1.036	-0.001	-0.003	-0.134	0.000
216	B	225	VAL	0	0.018	0.017	7.817	-0.702	-0.702	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.792	-0.881	1.726	-139.581	-141.722	17.823	-9.290	-6.392	-0.112
218	B	227	THR	0	0.027	-0.008	4.719	-0.700	-0.476	-0.001	-0.014	-0.210	0.000
219	B	228	GLY	0	0.039	0.054	2.674	7.009	7.827	0.853	-0.428	-1.242	-0.001
220	B	229	ALA	0	-0.063	-0.016	2.560	-6.541	-3.009	2.549	-2.241	-3.840	-0.040
221	B	230	SER	0	-0.011	-0.042	2.960	3.625	5.192	0.140	-0.542	-1.165	-0.006
222	B	231	TYR	0	0.005	-0.017	5.218	2.723	2.910	-0.001	-0.002	-0.183	0.000
223	B	232	ILE	0	-0.019	0.014	8.197	-3.311	-3.311	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.020	-0.025	8.011	0.736	0.736	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.070	0.021	10.424	-0.234	-0.234	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.037	0.022	12.660	0.214	0.214	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.019	-0.036	14.037	0.286	0.286	0.000	0.000	0.000	0.000
228	B	237	SER	0	-0.033	-0.008	16.083	0.668	0.668	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.008	-0.015	16.413	0.761	0.761	0.000	0.000	0.000	0.000
230	B	239	ILE	0	0.034	0.014	14.092	0.522	0.522	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.959	-0.964	17.584	-12.618	-12.618	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.976	0.985	20.687	12.457	12.457	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.014	-0.006	17.445	0.357	0.357	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.041	-0.025	16.015	0.493	0.493	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-1.006	-0.999	21.087	-10.272	-10.272	0.000	0.000	0.000	0.000
236	B	245	ALA	0	0.022	0.017	24.449	0.427	0.427	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.044	-0.020	19.890	0.180	0.180	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.015	0.013	23.870	0.250	0.250	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.027	-0.014	19.819	0.184	0.184	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.926	0.956	21.492	10.625	10.625	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.910	0.975	15.664	14.220	14.220	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.934	0.978	15.919	13.426	13.426	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.022	-0.039	17.379	-0.377	-0.377	0.000	0.000	0.000	0.000
244	B	253	PHE	0	-0.012	0.018	13.288	0.095	0.095	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.806	-0.909	11.237	-17.849	-17.849	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.029	-0.001	14.525	0.781	0.781	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.065	-0.044	16.019	-0.336	-0.336	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.075	0.040	18.520	0.358	0.358	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.899	0.960	21.297	9.363	9.363	0.000	0.000	0.000	0.000
250	B	296	CYS	0	0.007	0.022	17.856	-0.006	-0.006	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.039	-0.001	22.724	-0.228	-0.228	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.936	-0.980	25.006	-9.514	-9.514	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.038	0.051	22.220	-0.045	-0.045	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.034	-0.032	22.958	-0.177	-0.177	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.093	-0.043	25.227	0.150	0.150	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.042	-0.023	21.119	0.110	0.110	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.004	0.010	24.488	-0.032	-0.032	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.826	-0.907	23.225	-12.791	-12.791	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.045	-0.017	18.505	0.186	0.186	0.000	0.000	0.000	0.000
260	B	269	SER	0	0.012	0.038	20.523	-0.474	-0.474	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.016	0.007	15.198	-0.336	-0.336	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.046	0.027	18.765	0.183	0.183	0.000	0.000	0.000	0.000
263	B	272	LEU	0	-0.002	-0.007	15.267	-0.547	-0.547	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.012	-0.004	19.334	0.388	0.388	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.062	-0.032	21.770	0.492	0.492	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.936	1.002	22.357	13.517	13.517	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.847	-0.942	22.094	-14.098	-14.098	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.037	-0.010	18.174	0.197	0.197	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.015	-0.032	19.590	-0.341	-0.341	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.049	-0.016	15.653	-0.299	-0.299	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.038	0.018	20.210	0.520	0.520	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.034	0.000	20.017	-0.744	-0.744	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.017	-0.021	19.154	-0.432	-0.432	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.790	-0.867	17.297	-15.603	-15.603	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.041	-0.038	14.777	-1.248	-1.248	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.029	-0.009	15.153	-0.239	-0.239	0.000	0.000	0.000	0.000
277	B	286	PHE	0	0.012	0.016	9.371	-0.049	-0.049	0.000	0.000	0.000	0.000
278	B	287	GLN	0	0.000	-0.018	15.076	0.825	0.825	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.914	-0.940	14.945	-13.955	-13.955	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.061	-0.040	18.602	0.677	0.677	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.122	0.046	21.815	-0.062	-0.062	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.051	-0.019	24.786	0.423	0.423	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.027	-0.001	25.838	-0.217	-0.217	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.905	0.940	27.553	8.475	8.475	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.948	0.987	22.106	10.126	10.126	0.000	0.000	0.000	0.000
286	B	295	LEU	0	0.001	0.003	19.917	0.060	0.060	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.033	0.013	12.366	0.347	0.347	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.037	0.023	14.199	0.140	0.140	0.000	0.000	0.000	0.000
289	B	299	ALA	0	0.005	0.018	10.638	-0.658	-0.658	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.002	0.001	11.212	-1.707	-1.707	0.000	0.000	0.000	0.000
291	B	301	HIS	0	-0.013	0.000	9.384	0.567	0.567	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.021	-0.012	11.635	-1.028	-1.028	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.025	-0.034	4.459	-0.045	0.172	-0.001	-0.007	-0.209	0.000
294	B	304	ASP	-1	-0.832	-0.870	10.174	-19.394	-19.394	0.000	0.000	0.000	0.000
295	B	305	ILE	0	-0.007	-0.004	5.225	-0.567	-0.567	0.000	0.000	0.000	0.000
296	B	306	PRO	0	0.004	0.001	6.014	1.478	1.478	0.000	0.000	0.000	0.000
297	B	307	PRO	0	0.018	0.036	7.643	-1.814	-1.814	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.039	-0.044	7.012	-0.455	-0.455	0.000	0.000	0.000	0.000
299	B	309	THR	0	-0.001	-0.007	4.486	1.564	1.653	-0.001	-0.002	-0.086	0.000
300	B	310	GLY	0	0.032	0.020	7.683	-0.087	-0.087	0.000	0.000	0.000	0.000
301	B	311	PRO	0	0.001	-0.026	9.873	1.231	1.231	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.051	-0.021	8.597	1.017	1.017	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.022	0.018	10.082	-0.980	-0.980	0.000	0.000	0.000	0.000
304	B	314	ALA	0	-0.020	-0.010	5.855	-2.118	-2.118	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.027	-0.013	7.892	2.888	2.888	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.076	0.030	6.807	-2.851	-2.851	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.005	-0.019	7.356	4.498	4.498	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.058	-0.035	9.456	1.956	1.956	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.013	-0.006	11.234	1.996	1.996	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.017	-0.007	8.518	1.418	1.418	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.862	0.946	9.107	24.126	24.126	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.762	0.885	14.706	16.447	16.447	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.031	-0.026	15.708	1.578	1.578	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.116	0.077	15.088	-1.729	-1.729	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.014	-0.026	12.047	-0.097	-0.097	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.878	-0.947	14.785	-17.222	-17.222	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.010	-0.018	9.324	-0.122	-0.122	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.744	-0.894	14.351	-15.674	-15.674	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.938	0.961	12.737	20.829	20.829	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.940	1.002	16.708	13.860	13.860	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.084	-0.061	20.118	0.967	0.967	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.026	-0.003	15.358	-0.860	-0.860	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.892	0.959	17.081	15.463	15.463	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.017	0.008	11.656	-0.923	-0.923	0.000	0.000	0.000	0.000
325	B	335	GLY	0	-0.001	0.006	15.794	1.088	1.088	0.000	0.000	0.000	0.000
326	B	336	PHE	0	0.007	0.003	13.050	-1.088	-1.088	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.041	0.006	18.087	1.090	1.090	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.045	-0.003	19.433	-0.960	-0.960	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.019	0.002	18.281	0.360	0.360	0.000	0.000	0.000	0.000
330	B	340	ARG	0	-0.064	-0.037	20.432	-1.448	-1.448	0.000	0.000	0.000	0.000

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