FMO DATABASE

FMODB ID: GQ2L1

Calculation Name: 3VSX-B-Xray77

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (2s,4s,5s)-5-amino-n-(3-amino-2,2-dimethyl-3-oxopropyl)-6-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-4-hydroxy-2-(propan-2-yl)hexanamide

ligand 3-letter code: R32

PDB ID: 3VSX

Chain ID: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

Apendix: None

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	334
LigandResidueName	R32
LigandFragmentNumber	334
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5243730.592001
FMO2-HF: Nuclear repulsion	5112399.673198
FMO2-HF: Total energy	-131330.918802
FMO2-MP2: Total energy	-131710.574556

3D Structure

Snapshot

Ligand structure

R32

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.
-160.517	-139.664	113.491	-39.876	-94.471	0.161

Interactive mode: IFIE and PIEDA for fragment #334(B:402:R32 )

Summations of interaction energy for fragment #334(B:402:R32 )

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.
-160.517	-139.664	113.491	-39.876	-94.471	-0.161

Interaction energy analysis for fragmet #334(B:402:R32 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.161 / q_NPA : -0.077

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	0.746	0.852	19.200	1.415	1.415	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.047	0.032	17.979	-0.104	-0.104	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.020	0.003	12.731	0.132	0.132	0.000	0.000	0.000	0.000
4	B	11	ILE	0	-0.004	0.006	14.953	-0.141	-0.141	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.038	-0.021	10.155	-0.130	-0.130	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.014	0.010	10.869	0.306	0.306	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.029	-0.018	9.515	-0.623	-0.623	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.065	0.031	5.339	0.430	0.430	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.000	-0.012	6.824	-0.402	-0.402	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.789	-0.894	8.161	-1.565	-1.565	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.127	-0.062	3.479	-0.614	-0.333	0.005	-0.044	-0.242	0.000
12	B	19	GLN	0	0.026	0.029	2.494	-5.068	-2.791	3.306	-1.579	-4.003	-0.007
13	B	20	TYR	0	0.060	0.045	4.663	0.776	0.903	0.000	-0.013	-0.114	0.000
14	B	21	TYR	0	0.017	-0.003	7.239	-0.721	-0.721	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.073	0.054	8.842	0.435	0.435	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.929	-0.979	10.751	-1.813	-1.813	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.065	-0.023	11.328	-0.063	-0.063	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.034	-0.018	14.103	0.152	0.152	0.000	0.000	0.000	0.000
19	B	26	ILE	0	0.015	0.013	13.109	-0.099	-0.099	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.057	0.021	17.634	0.102	0.102	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.123	-0.028	21.000	-0.021	-0.021	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.083	-0.008	24.451	0.048	0.048	0.000	0.000	0.000	0.000
23	B	30	PRO	0	-0.018	-0.006	20.186	-0.007	-0.007	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.010	0.011	18.007	0.048	0.048	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.043	-0.042	16.256	-0.055	-0.055	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.001	0.003	11.203	0.156	0.156	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.984	1.014	10.003	0.908	0.908	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.003	0.003	6.797	0.193	0.193	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.056	0.035	1.982	1.021	-1.651	6.091	-0.782	-2.637	-0.003
30	B	37	PHE	0	-0.009	-0.021	4.606	-0.539	-0.361	-0.001	-0.014	-0.163	0.000
31	B	38	ASP	-1	-0.688	-0.798	1.696	-52.302	-60.199	28.029	-10.090	-10.043	-0.100
32	B	39	THR	0	-0.050	-0.019	4.390	0.408	0.717	0.000	-0.043	-0.265	0.000
33	B	40	GLY	0	0.047	0.034	2.285	1.654	1.722	4.458	-2.245	-2.281	0.014
34	B	41	SER	0	-0.073	-0.048	2.136	-2.892	1.275	7.249	-3.243	-8.173	-0.020
35	B	42	SER	0	0.019	-0.017	2.671	2.195	-0.144	0.078	3.478	-1.217	-0.002
36	B	43	ASN	0	-0.033	-0.013	4.360	-0.569	-0.318	0.000	-0.018	-0.233	0.000
37	B	44	VAL	0	0.046	0.027	6.607	-0.543	-0.543	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.032	-0.009	3.614	0.306	0.879	0.007	-0.080	-0.499	0.000
39	B	46	VAL	0	0.041	0.023	7.945	-0.297	-0.297	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.014	0.010	8.556	0.126	0.126	0.000	0.000	0.000	0.000
41	B	48	SER	0	-0.011	-0.038	11.134	-0.090	-0.090	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.013	0.006	14.735	0.145	0.145	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.838	0.923	17.943	0.318	0.318	0.000	0.000	0.000	0.000
44	B	51	CYS	0	0.013	0.027	14.589	0.141	0.141	0.000	0.000	0.000	0.000
45	B	52	SER	0	-0.025	0.007	16.898	-0.015	-0.015	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.998	0.974	16.689	-0.051	-0.051	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.008	0.000	18.126	0.001	0.001	0.000	0.000	0.000	0.000
48	B	55	TYR	0	-0.006	0.008	12.723	0.185	0.185	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.010	-0.031	11.685	-0.124	-0.124	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.028	-0.001	8.663	-0.157	-0.157	0.000	0.000	0.000	0.000
51	B	58	CYS	0	-0.001	-0.001	10.462	-0.098	-0.098	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.081	-0.030	12.888	-0.183	-0.183	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.056	-0.049	10.903	-0.150	-0.150	0.000	0.000	0.000	0.000
54	B	61	HIS	0	0.019	0.033	6.594	-0.069	-0.069	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.871	0.959	12.102	0.767	0.767	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.041	-0.034	13.013	-0.008	-0.008	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.018	-0.004	14.552	-0.030	-0.030	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.790	-0.909	16.294	-0.245	-0.245	0.000	0.000	0.000	0.000
59	B	66	ALA	0	0.008	-0.001	19.814	-0.015	-0.015	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.127	-0.062	21.288	0.020	0.020	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.926	-0.955	22.836	-0.353	-0.353	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.142	-0.070	21.920	-0.025	-0.025	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.033	-0.033	24.036	0.007	0.007	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.058	-0.043	23.274	0.023	0.023	0.000	0.000	0.000	0.000
65	B	72	TYR	0	0.026	0.026	20.216	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.875	0.939	22.208	0.668	0.668	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.040	0.025	21.198	-0.093	-0.093	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.808	0.911	17.616	0.712	0.712	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.020	-0.007	18.468	0.068	0.068	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.032	-0.011	13.990	0.077	0.077	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.874	-0.927	14.017	-0.200	-0.200	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.053	-0.030	7.844	-0.142	-0.142	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.007	-0.003	7.246	0.252	0.252	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.045	-0.020	4.351	-0.972	-0.676	0.000	-0.016	-0.280	0.000
75	B	82	ARG	1	0.959	0.968	3.542	-0.761	-0.033	0.010	-0.124	-0.614	0.000
76	B	83	TYR	0	0.074	0.027	2.004	-12.152	-5.297	11.258	-5.834	-12.279	-0.008
77	B	84	SER	0	0.011	-0.002	1.837	-9.708	-13.862	11.503	-1.000	-6.348	0.023
78	B	85	THR	0	-0.016	-0.002	2.192	-11.287	-9.369	2.845	-1.801	-2.962	0.017
79	B	86	GLY	0	0.047	0.012	5.030	0.286	0.597	-0.001	-0.011	-0.300	0.000
80	B	87	THR	0	-0.079	-0.054	5.886	-0.510	-0.510	0.000	0.000	0.000	0.000
81	B	88	VAL	0	0.012	0.035	6.163	0.132	0.132	0.000	0.000	0.000	0.000
82	B	89	SER	0	0.013	-0.006	8.730	-0.487	-0.487	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.068	0.032	11.434	0.075	0.075	0.000	0.000	0.000	0.000
84	B	91	PHE	0	0.012	0.034	13.344	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.037	-0.027	11.161	-0.152	-0.152	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.010	-0.013	14.684	0.234	0.234	0.000	0.000	0.000	0.000
87	B	94	GLN	0	0.021	0.003	16.261	-0.117	-0.117	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.696	-0.800	18.695	-0.710	-0.710	0.000	0.000	0.000	0.000
89	B	96	ILE	0	-0.058	-0.023	19.273	-0.128	-0.128	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.056	0.015	13.523	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.078	-0.045	17.342	0.053	0.053	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.062	0.024	13.808	-0.080	-0.080	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.099	0.051	16.142	0.077	0.077	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.059	-0.012	18.051	0.085	0.085	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.016	-0.008	19.059	0.122	0.122	0.000	0.000	0.000	0.000
96	B	103	THR	0	-0.004	-0.001	19.512	-0.057	-0.057	0.000	0.000	0.000	0.000
97	B	104	VAL	0	0.013	0.010	17.394	0.052	0.052	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.032	-0.011	19.362	-0.037	-0.037	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.006	-0.010	12.357	0.034	0.034	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.047	-0.005	13.677	0.208	0.208	0.000	0.000	0.000	0.000
101	B	108	PHE	0	-0.006	-0.006	11.905	-0.358	-0.358	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.038	0.002	11.348	0.284	0.284	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.795	-0.866	11.643	-0.722	-0.722	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.028	-0.009	8.353	0.113	0.113	0.000	0.000	0.000	0.000
105	B	112	THR	0	-0.019	-0.028	11.766	0.063	0.063	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.917	-0.964	12.579	0.897	0.897	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.021	0.009	7.727	0.192	0.192	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.016	0.006	7.405	-0.263	-0.263	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.045	0.000	7.554	0.500	0.500	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.016	0.032	6.703	0.037	0.037	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.015	-0.033	3.054	-2.711	-1.566	0.987	-0.405	-1.727	0.003
112	B	119	PHE	0	0.104	0.010	2.761	-4.665	-1.849	1.876	-1.012	-3.679	-0.004
113	B	120	MET	0	-0.025	0.031	4.688	-1.241	-1.146	0.002	0.002	-0.100	0.000
114	B	121	LEU	0	-0.089	-0.029	2.865	-0.896	-0.153	0.074	-0.124	-0.693	0.000
115	B	122	ALA	0	-0.039	-0.008	2.611	-4.247	-2.036	0.735	-0.868	-2.079	-0.002
116	B	123	GLU	-1	-0.905	-0.960	3.495	-0.703	-0.512	0.040	0.058	-0.289	0.000
117	B	124	PHE	0	-0.105	-0.043	2.260	-5.401	-2.165	4.170	-1.441	-5.966	-0.002
118	B	125	ASP	-1	-0.792	-0.906	7.272	-0.368	-0.368	0.000	0.000	0.000	0.000
119	B	126	GLY	0	-0.005	-0.030	5.625	0.590	0.590	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.045	-0.001	2.344	-1.559	-1.367	3.118	-0.485	-2.825	-0.001
121	B	128	VAL	0	0.004	-0.003	4.730	1.003	1.138	-0.001	-0.013	-0.121	0.000
122	B	129	GLY	0	-0.025	-0.011	5.901	-0.861	-0.861	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.071	-0.042	6.537	1.694	1.694	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.033	0.020	5.328	0.934	0.934	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.037	-0.004	6.380	0.118	0.118	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.057	0.011	6.053	-0.354	-0.354	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.923	-0.963	7.420	-0.666	-0.666	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.071	-0.019	2.555	-8.300	-5.264	0.881	-1.436	-2.482	0.020
129	B	136	ALA	0	-0.008	0.002	2.975	-4.870	-3.753	0.140	-0.610	-0.646	-0.006
130	B	137	ILE	0	-0.052	-0.019	2.410	0.994	1.314	1.233	-0.231	-1.321	0.001
131	B	138	GLY	0	0.030	0.004	6.049	0.004	0.004	0.000	0.000	0.000	0.000
132	B	139	ARG	1	0.887	0.933	9.021	0.839	0.839	0.000	0.000	0.000	0.000
133	B	140	VAL	0	-0.007	0.011	9.483	0.190	0.190	0.000	0.000	0.000	0.000
134	B	141	THR	0	-0.004	-0.009	9.203	-0.295	-0.295	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.061	0.052	7.654	-0.057	-0.057	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.077	0.031	9.942	0.365	0.365	0.000	0.000	0.000	0.000
137	B	144	PHE	0	0.014	0.000	12.085	0.297	0.297	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.835	-0.904	11.347	-1.667	-1.667	0.000	0.000	0.000	0.000
139	B	146	ASN	0	0.001	-0.011	14.248	0.388	0.388	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.007	0.001	15.986	0.174	0.174	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.033	-0.005	16.815	0.162	0.162	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.037	-0.028	18.013	0.168	0.168	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.086	-0.044	20.498	0.054	0.054	0.000	0.000	0.000	0.000
144	B	151	GLY	0	-0.027	-0.003	22.684	0.069	0.069	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.034	-0.022	23.349	0.045	0.045	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.044	-0.015	19.203	0.008	0.008	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.923	0.955	23.453	0.939	0.939	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.914	-0.950	22.264	-1.002	-1.002	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.819	-0.913	17.017	-1.469	-1.469	0.000	0.000	0.000	0.000
150	B	157	VAL	0	-0.002	0.001	17.452	-0.029	-0.029	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.006	-0.011	10.939	0.054	0.054	0.000	0.000	0.000	0.000
152	B	159	SER	0	0.021	0.003	15.050	-0.092	-0.092	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.038	-0.042	8.364	-0.112	-0.112	0.000	0.000	0.000	0.000
154	B	161	TYR	0	0.013	0.018	13.534	0.144	0.144	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.042	-0.043	7.115	0.029	0.029	0.000	0.000	0.000	0.000
156	B	163	ASN	0	0.031	0.011	13.405	0.220	0.220	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.888	0.928	13.173	0.971	0.971	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.804	-0.915	13.682	-0.971	-0.971	0.000	0.000	0.000	0.000
159	B	166	SER	0	-0.036	-0.004	12.168	-0.091	-0.091	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.846	-0.936	13.340	-1.120	-1.120	0.000	0.000	0.000	0.000
161	B	168	ASN	0	-0.069	-0.036	15.979	0.166	0.166	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.131	-0.049	17.676	0.022	0.022	0.000	0.000	0.000	0.000
163	B	170	GLN	0	0.002	-0.002	18.573	-0.081	-0.081	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.088	-0.035	18.496	-0.062	-0.062	0.000	0.000	0.000	0.000
165	B	172	LEU	0	0.019	0.028	17.314	-0.041	-0.041	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.075	0.035	13.833	-0.017	-0.017	0.000	0.000	0.000	0.000
167	B	174	GLY	0	0.059	0.006	13.360	-0.180	-0.180	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.039	-0.025	14.695	0.151	0.151	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.021	0.037	9.985	-0.080	-0.080	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.033	-0.014	14.374	0.257	0.257	0.000	0.000	0.000	0.000
171	B	178	LEU	0	-0.003	-0.014	13.800	-0.031	-0.031	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.000	-0.019	17.624	0.169	0.169	0.000	0.000	0.000	0.000
173	B	180	GLY	0	0.048	0.022	19.680	0.149	0.149	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.020	0.024	19.350	-0.148	-0.148	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.861	-0.933	20.531	-1.070	-1.070	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.042	-0.033	22.291	-0.026	-0.026	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.059	-0.050	24.033	0.154	0.154	0.000	0.000	0.000	0.000
178	B	185	HIS	0	0.012	0.023	19.893	0.044	0.044	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.006	0.010	20.997	-0.053	-0.053	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.942	-0.951	22.838	-0.682	-0.682	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.052	-0.026	25.334	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.042	-0.038	26.120	-0.040	-0.040	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.016	0.013	19.016	0.000	0.000	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.026	-0.005	21.357	0.116	0.116	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.061	-0.048	18.800	-0.012	-0.012	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.055	-0.016	15.338	0.140	0.140	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.009	-0.013	16.121	-0.186	-0.186	0.000	0.000	0.000	0.000
188	B	195	LEU	0	-0.013	0.005	11.566	0.003	0.003	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.056	-0.019	11.226	0.075	0.075	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.933	0.955	9.800	-1.251	-1.251	0.000	0.000	0.000	0.000
191	B	198	THR	0	-0.006	-0.010	11.705	0.035	0.035	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.034	0.013	9.109	0.274	0.274	0.000	0.000	0.000	0.000
193	B	200	VAL	0	-0.001	-0.014	5.260	0.294	0.294	0.000	0.000	0.000	0.000
194	B	201	TRP	0	0.005	0.002	7.102	0.155	0.155	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.050	-0.033	6.340	-0.202	-0.202	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.011	-0.002	9.026	0.147	0.147	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.002	-0.010	11.429	0.128	0.128	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.044	-0.002	11.742	-0.221	-0.221	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.762	0.869	14.636	0.325	0.325	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.092	0.029	17.933	0.056	0.056	0.000	0.000	0.000	0.000
201	B	208	VAL	0	0.017	0.014	14.654	-0.101	-0.101	0.000	0.000	0.000	0.000
202	B	209	SER	0	-0.007	-0.004	17.973	0.064	0.064	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.005	0.008	20.135	-0.058	-0.058	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.034	0.019	22.628	0.039	0.039	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.034	-0.013	26.125	-0.030	-0.030	0.000	0.000	0.000	0.000
206	B	213	SER	0	0.002	-0.038	26.033	0.026	0.026	0.000	0.000	0.000	0.000
207	B	214	THR	0	0.003	-0.010	21.926	-0.014	-0.014	0.000	0.000	0.000	0.000
208	B	215	LEU	0	-0.006	0.025	22.038	0.028	0.028	0.000	0.000	0.000	0.000
209	B	216	LEU	0	-0.011	0.000	17.185	0.076	0.076	0.000	0.000	0.000	0.000
210	B	217	CYS	0	-0.111	-0.041	15.414	-0.064	-0.064	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.895	-0.940	17.418	0.201	0.201	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.954	-0.972	19.912	0.273	0.273	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.017	0.001	17.078	0.039	0.039	0.000	0.000	0.000	0.000
214	B	221	CYS	0	-0.064	-0.024	12.416	0.082	0.082	0.000	0.000	0.000	0.000
215	B	222	LEU	0	-0.012	0.001	8.250	-0.159	-0.159	0.000	0.000	0.000	0.000
216	B	223	ALA	0	0.050	0.031	8.202	0.031	0.031	0.000	0.000	0.000	0.000
217	B	224	LEU	0	0.005	0.004	2.193	1.127	-0.860	4.866	-0.570	-2.309	0.001
218	B	225	VAL	0	0.016	0.017	6.172	-0.287	-0.287	0.000	0.000	0.000	0.000
219	B	226	ASP	-1	-0.786	-0.878	1.858	-34.598	-36.533	13.274	-5.279	-6.060	-0.065
220	B	227	THR	0	0.005	-0.040	5.156	-0.356	-0.157	-0.001	-0.010	-0.188	0.000
221	B	228	GLY	0	0.000	0.019	2.476	0.980	1.857	0.594	-0.514	-0.958	0.001
222	B	229	ALA	0	-0.008	0.015	2.657	-1.781	2.112	1.614	-1.939	-3.567	-0.020
223	B	230	SER	0	-0.034	-0.044	2.604	-1.302	0.111	0.414	-0.560	-1.266	-0.004
224	B	231	TYR	0	-0.013	-0.020	5.009	0.207	0.372	-0.001	-0.005	-0.159	0.000
225	B	232	ILE	0	-0.020	0.019	8.132	-0.562	-0.562	0.000	0.000	0.000	0.000
226	B	233	SER	0	-0.018	-0.018	6.268	0.578	0.578	0.000	0.000	0.000	0.000
227	B	234	GLY	0	0.088	0.033	8.805	-0.285	-0.285	0.000	0.000	0.000	0.000
228	B	235	SER	0	0.018	0.016	9.813	0.222	0.222	0.000	0.000	0.000	0.000
229	B	236	THR	0	-0.004	-0.052	11.064	-0.210	-0.210	0.000	0.000	0.000	0.000
230	B	237	SER	0	-0.018	-0.005	13.624	-0.192	-0.192	0.000	0.000	0.000	0.000
231	B	238	SER	0	-0.025	-0.025	13.119	-0.172	-0.172	0.000	0.000	0.000	0.000
232	B	239	ILE	0	-0.016	-0.009	12.072	-0.142	-0.142	0.000	0.000	0.000	0.000
233	B	240	GLU	-1	-0.927	-0.959	15.435	0.887	0.887	0.000	0.000	0.000	0.000
234	B	241	LYS	1	0.971	0.990	18.599	-0.665	-0.665	0.000	0.000	0.000	0.000
235	B	242	LEU	0	0.025	0.023	15.828	-0.066	-0.066	0.000	0.000	0.000	0.000
236	B	243	MET	0	-0.021	-0.023	16.539	-0.096	-0.096	0.000	0.000	0.000	0.000
237	B	244	GLU	-1	-0.959	-0.958	20.487	0.439	0.439	0.000	0.000	0.000	0.000
238	B	245	ALA	0	-0.069	-0.033	22.429	-0.041	-0.041	0.000	0.000	0.000	0.000
239	B	246	LEU	0	-0.073	-0.043	20.112	-0.041	-0.041	0.000	0.000	0.000	0.000
240	B	247	GLY	0	0.015	0.030	24.037	-0.027	-0.027	0.000	0.000	0.000	0.000
241	B	248	ALA	0	-0.046	-0.025	20.151	-0.015	-0.015	0.000	0.000	0.000	0.000
242	B	249	LYS	1	0.885	0.935	21.514	-0.451	-0.451	0.000	0.000	0.000	0.000
243	B	250	LYS	1	0.941	0.969	16.630	-1.289	-1.289	0.000	0.000	0.000	0.000
244	B	251	ARG	1	0.898	0.936	15.590	-0.488	-0.488	0.000	0.000	0.000	0.000
245	B	252	LEU	0	0.042	0.031	14.010	0.006	0.006	0.000	0.000	0.000	0.000
246	B	253	PHE	0	-0.002	-0.018	10.464	-0.018	-0.018	0.000	0.000	0.000	0.000
247	B	254	ASP	-1	-0.868	-0.904	11.929	1.029	1.029	0.000	0.000	0.000	0.000
248	B	255	TYR	0	0.007	-0.009	14.400	0.005	0.005	0.000	0.000	0.000	0.000
249	B	256	VAL	0	-0.041	-0.031	16.281	-0.063	-0.063	0.000	0.000	0.000	0.000
250	B	257	VAL	0	0.074	0.045	18.788	0.033	0.033	0.000	0.000	0.000	0.000
251	B	258	LYS	1	0.838	0.935	21.753	-0.092	-0.092	0.000	0.000	0.000	0.000
252	B	259	CYS	0	0.006	-0.041	21.044	-0.012	-0.012	0.000	0.000	0.000	0.000
253	B	260	ASN	0	0.038	-0.010	23.146	-0.020	-0.020	0.000	0.000	0.000	0.000
254	B	261	GLU	-1	-0.854	-0.956	25.644	0.065	0.065	0.000	0.000	0.000	0.000
255	B	262	GLY	0	0.049	0.078	22.471	-0.001	-0.001	0.000	0.000	0.000	0.000
256	B	263	PRO	0	-0.043	-0.043	23.231	-0.015	-0.015	0.000	0.000	0.000	0.000
257	B	264	THR	0	-0.106	-0.051	25.800	0.002	0.002	0.000	0.000	0.000	0.000
258	B	265	LEU	0	-0.031	-0.012	21.395	0.015	0.015	0.000	0.000	0.000	0.000
259	B	266	PRO	0	0.005	0.023	24.431	-0.036	-0.036	0.000	0.000	0.000	0.000
260	B	267	ASP	-1	-0.816	-0.904	23.678	-0.353	-0.353	0.000	0.000	0.000	0.000
261	B	268	ILE	0	-0.039	-0.020	17.630	0.069	0.069	0.000	0.000	0.000	0.000
262	B	269	SER	0	-0.033	-0.016	20.097	-0.129	-0.129	0.000	0.000	0.000	0.000
263	B	270	PHE	0	0.018	0.007	13.430	0.059	0.059	0.000	0.000	0.000	0.000
264	B	271	HIS	0	0.085	0.059	17.350	-0.049	-0.049	0.000	0.000	0.000	0.000
265	B	272	LEU	0	-0.002	-0.020	13.940	0.047	0.047	0.000	0.000	0.000	0.000
266	B	273	GLY	0	0.051	0.021	17.644	-0.030	-0.030	0.000	0.000	0.000	0.000
267	B	274	GLY	0	-0.044	-0.027	20.002	-0.007	-0.007	0.000	0.000	0.000	0.000
268	B	275	LYS	1	0.887	0.959	21.808	0.691	0.691	0.000	0.000	0.000	0.000
269	B	276	GLU	-1	-0.852	-0.948	20.914	-0.290	-0.290	0.000	0.000	0.000	0.000
270	B	277	TYR	0	-0.039	-0.025	17.855	-0.053	-0.053	0.000	0.000	0.000	0.000
271	B	278	THR	0	0.002	0.007	19.099	-0.012	-0.012	0.000	0.000	0.000	0.000
272	B	279	LEU	0	0.015	0.004	16.149	-0.098	-0.098	0.000	0.000	0.000	0.000
273	B	280	THR	0	0.021	0.023	20.699	0.088	0.088	0.000	0.000	0.000	0.000
274	B	281	SER	0	0.030	0.002	20.263	-0.080	-0.080	0.000	0.000	0.000	0.000
275	B	282	ALA	0	-0.015	-0.017	19.398	-0.012	-0.012	0.000	0.000	0.000	0.000
276	B	283	ASP	-1	-0.834	-0.906	17.305	-0.835	-0.835	0.000	0.000	0.000	0.000
277	B	284	TYR	0	-0.025	-0.029	15.009	-0.106	-0.106	0.000	0.000	0.000	0.000
278	B	285	VAL	0	0.008	0.014	15.393	0.113	0.113	0.000	0.000	0.000	0.000
279	B	286	PHE	0	0.017	0.022	9.322	-0.019	-0.019	0.000	0.000	0.000	0.000
280	B	287	GLN	0	0.022	-0.031	15.232	0.097	0.097	0.000	0.000	0.000	0.000
281	B	288	GLU	-1	-0.917	-0.944	15.896	-0.295	-0.295	0.000	0.000	0.000	0.000
282	B	289	SER	0	-0.056	-0.048	19.216	0.053	0.053	0.000	0.000	0.000	0.000
283	B	290	TYR	0	0.064	0.036	22.743	0.011	0.011	0.000	0.000	0.000	0.000
284	B	291	SER	0	0.017	0.009	25.150	0.038	0.038	0.000	0.000	0.000	0.000
285	B	292	SER	0	0.039	0.020	25.904	0.015	0.015	0.000	0.000	0.000	0.000
286	B	293	LYS	1	0.926	0.943	27.601	0.026	0.026	0.000	0.000	0.000	0.000
287	B	294	LYS	1	0.906	0.953	21.585	-0.095	-0.095	0.000	0.000	0.000	0.000
288	B	295	LEU	0	-0.011	-0.010	20.373	0.000	0.000	0.000	0.000	0.000	0.000
289	B	296	CYS	0	0.007	0.102	18.185	-0.018	-0.018	0.000	0.000	0.000	0.000
290	B	297	THR	0	0.010	0.013	12.409	0.105	0.105	0.000	0.000	0.000	0.000
291	B	298	LEU	0	0.037	0.012	14.193	-0.099	-0.099	0.000	0.000	0.000	0.000
292	B	299	ALA	0	-0.038	0.001	10.968	0.096	0.096	0.000	0.000	0.000	0.000
293	B	300	ILE	0	0.012	-0.020	11.448	-0.222	-0.222	0.000	0.000	0.000	0.000
294	B	301	HIS	0	-0.028	-0.019	8.499	0.463	0.463	0.000	0.000	0.000	0.000
295	B	302	ALA	0	0.005	0.008	10.330	-0.135	-0.135	0.000	0.000	0.000	0.000
296	B	303	MET	0	0.030	0.013	4.735	0.298	0.572	-0.001	-0.025	-0.249	0.000
297	B	304	ASP	-1	-0.833	-0.862	6.788	1.935	1.935	0.000	0.000	0.000	0.000
298	B	305	ILE	0	-0.023	-0.001	2.116	0.361	-0.096	4.161	-0.606	-3.099	0.001
299	B	306	PRO	0	0.028	0.004	4.112	-1.404	-1.011	0.000	-0.029	-0.365	0.000
300	B	307	PRO	0	-0.004	0.020	5.141	0.401	0.518	-0.001	-0.002	-0.114	0.000
301	B	308	PRO	0	-0.058	-0.041	4.792	0.072	0.209	-0.001	-0.006	-0.130	0.000
302	B	309	THR	0	0.024	0.002	2.719	-2.097	-1.083	0.481	-0.270	-1.226	0.002
303	B	310	GLY	0	0.021	0.015	4.843	-0.921	-0.850	-0.001	-0.012	-0.058	0.000
304	B	311	PRO	0	0.018	-0.017	5.705	-0.158	-0.158	0.000	0.000	0.000	0.000
305	B	312	THR	0	-0.064	-0.034	4.011	-0.310	-0.145	0.001	-0.025	-0.142	0.000
306	B	313	TRP	0	0.045	0.028	6.548	0.112	0.112	0.000	0.000	0.000	0.000
307	B	314	ALA	0	-0.024	-0.015	4.878	-0.065	-0.065	0.000	0.000	0.000	0.000
308	B	315	LEU	0	-0.019	-0.030	6.478	0.372	0.372	0.000	0.000	0.000	0.000
309	B	316	GLY	0	0.068	0.038	7.208	-0.643	-0.643	0.000	0.000	0.000	0.000
310	B	317	ALA	0	0.035	0.010	7.081	0.756	0.756	0.000	0.000	0.000	0.000
311	B	318	THR	0	-0.042	-0.028	9.055	0.292	0.292	0.000	0.000	0.000	0.000
312	B	319	PHE	0	-0.001	-0.002	11.471	0.340	0.340	0.000	0.000	0.000	0.000
313	B	320	ILE	0	-0.012	0.000	8.839	0.150	0.150	0.000	0.000	0.000	0.000
314	B	321	ARG	1	0.834	0.936	8.720	2.273	2.273	0.000	0.000	0.000	0.000
315	B	322	LYS	1	0.783	0.885	14.050	1.045	1.045	0.000	0.000	0.000	0.000
316	B	323	PHE	0	-0.059	-0.040	16.093	0.242	0.242	0.000	0.000	0.000	0.000
317	B	324	TYR	0	0.121	0.074	15.507	-0.306	-0.306	0.000	0.000	0.000	0.000
318	B	325	THR	0	-0.017	-0.029	12.592	0.099	0.099	0.000	0.000	0.000	0.000
319	B	326	GLU	-1	-0.843	-0.914	15.152	-1.511	-1.511	0.000	0.000	0.000	0.000
320	B	327	PHE	0	-0.027	-0.019	9.747	0.082	0.082	0.000	0.000	0.000	0.000
321	B	328	ASP	-1	-0.746	-0.910	14.871	-1.010	-1.010	0.000	0.000	0.000	0.000
322	B	329	ARG	1	0.847	0.903	11.886	1.812	1.812	0.000	0.000	0.000	0.000
323	B	330	ARG	1	0.928	0.963	15.983	0.817	0.817	0.000	0.000	0.000	0.000
324	B	331	ASN	0	-0.136	-0.058	19.396	0.197	0.197	0.000	0.000	0.000	0.000
325	B	332	ASN	0	0.016	0.043	14.721	0.047	0.047	0.000	0.000	0.000	0.000
326	B	333	ARG	1	0.890	0.964	16.300	0.966	0.966	0.000	0.000	0.000	0.000
327	B	334	ILE	0	0.038	0.018	10.824	-0.159	-0.159	0.000	0.000	0.000	0.000
328	B	335	GLY	0	-0.001	0.013	15.210	0.223	0.223	0.000	0.000	0.000	0.000
329	B	336	PHE	0	0.001	0.000	12.518	-0.159	-0.159	0.000	0.000	0.000	0.000
330	B	337	ALA	0	0.049	0.010	18.340	0.155	0.155	0.000	0.000	0.000	0.000
331	B	338	LEU	0	-0.021	-0.007	20.037	-0.115	-0.115	0.000	0.000	0.000	0.000
332	B	339	ALA	0	0.018	0.015	18.601	0.007	0.007	0.000	0.000	0.000	0.000
333	B	340	ARG	0	-0.042	-0.009	20.672	-0.127	-0.127	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #334(B:402:R32 )