FMO DATABASE

FMODB ID: N3G3Q

Calculation Name: 3VYD-B-Xray84

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:

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	332
LigandResidueName	VYD
LigandFragmentNumber	332
LigandCharge	VYD=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5187222.296135
FMO2-HF: Nuclear repulsion	5056174.96206
FMO2-HF: Total energy	-131047.334074
FMO2-MP2: Total energy	-131425.775246

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.
-370.557	-363.644	124.278	-57.039	-74.157	0.182

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.
-370.557	-363.644	124.278	-57.039	-74.157	-0.182

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 : 1 / q_Mulliken : 0.818 / q_NPA : 0.976

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	0.744	0.850	19.712	15.295	15.295	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.053	0.033	18.259	-0.510	-0.510	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.014	0.004	13.418	0.750	0.750	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.017	0.008	15.094	-0.782	-0.782	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.067	-0.027	10.102	-0.670	-0.670	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.011	0.010	11.714	1.597	1.597	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.021	-0.013	10.512	-3.077	-3.077	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.060	0.028	5.716	2.102	2.102	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.014	-0.008	7.624	-1.791	-1.791	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.808	-0.895	9.020	-20.269	-20.269	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.121	-0.056	4.003	-2.751	-2.586	0.000	-0.017	-0.148	0.000
12	B	19	GLN	0	0.026	0.030	2.432	-6.231	-4.652	1.539	-0.797	-2.321	-0.005
13	B	20	TYR	0	0.041	0.023	5.606	3.086	3.086	0.000	0.000	0.000	0.000
14	B	21	TYR	0	0.004	-0.009	7.165	-2.595	-2.595	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.079	0.052	8.915	2.097	2.097	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.958	-0.980	11.214	-19.391	-19.391	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.020	-0.005	11.726	0.142	0.142	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.040	-0.016	14.739	0.416	0.416	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.003	-0.017	13.279	-0.422	-0.422	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.079	0.037	17.895	0.356	0.356	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.110	-0.006	21.455	0.087	0.087	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.040	-0.012	24.931	0.372	0.372	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.021	-0.005	20.642	-0.253	-0.253	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.005	0.008	18.211	-0.123	-0.123	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.028	-0.030	16.245	-0.517	-0.517	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.013	0.003	11.373	0.369	0.369	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.997	1.010	10.561	17.693	17.693	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.028	-0.008	7.296	-0.767	-0.767	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.072	0.037	2.729	-0.365	0.673	0.244	-0.182	-1.099	-0.001
30	B	37	PHE	0	-0.016	-0.009	5.127	-0.511	-0.382	-0.001	-0.003	-0.125	0.000
31	B	38	ASP	-1	-0.683	-0.803	1.789	-146.200	-148.296	18.409	-8.605	-7.709	-0.098
32	B	39	THR	0	-0.027	0.003	4.663	-1.224	-0.989	-0.001	-0.017	-0.217	0.000
33	B	40	GLY	0	0.022	0.009	2.368	8.465	9.031	1.084	-0.646	-1.005	-0.002
34	B	41	SER	0	-0.061	-0.064	2.224	-6.989	-2.044	6.918	-4.552	-7.310	-0.046
35	B	42	SER	0	0.015	-0.010	3.022	3.384	2.445	0.105	1.444	-0.611	0.000
36	B	43	ASN	0	0.002	0.013	4.339	2.248	2.489	0.000	-0.014	-0.226	0.000
37	B	44	VAL	0	0.043	0.023	6.617	-2.480	-2.480	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.044	-0.035	3.814	3.255	3.728	0.003	-0.041	-0.436	0.000
39	B	46	VAL	0	0.072	0.047	8.108	-1.697	-1.697	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.009	0.015	8.987	0.749	0.749	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.011	-0.016	11.631	0.835	0.835	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.009	-0.001	15.324	0.141	0.141	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.874	0.944	18.561	12.878	12.878	0.000	0.000	0.000	0.000
44	B	51	CYS	0	-0.039	0.049	14.109	-0.216	-0.216	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.021	0.016	16.836	0.588	0.588	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.898	0.937	16.446	12.036	12.036	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.003	-0.014	17.406	-0.058	-0.058	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.003	0.023	12.774	0.048	0.048	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.001	-0.018	12.197	-0.437	-0.437	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.064	0.023	8.409	0.076	0.076	0.000	0.000	0.000	0.000
51	B	58	CYS	0	0.003	-0.009	10.231	-0.420	-0.420	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.078	-0.030	12.678	0.272	0.272	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.058	-0.041	10.701	0.688	0.688	0.000	0.000	0.000	0.000
54	B	61	HIS	0	0.026	0.046	6.582	-0.071	-0.071	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.860	0.945	11.946	15.727	15.727	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.044	-0.032	13.316	-0.630	-0.630	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.050	-0.015	15.256	0.459	0.459	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.810	-0.921	16.837	-11.445	-11.445	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.007	-0.011	20.504	0.239	0.239	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.082	-0.036	21.907	0.328	0.328	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.913	-0.946	23.623	-10.495	-10.495	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.088	-0.046	22.310	0.087	0.087	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.054	-0.035	24.452	0.144	0.144	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.083	-0.084	23.194	0.368	0.368	0.000	0.000	0.000	0.000
65	B	72	TYR	0	0.023	0.027	19.896	0.021	0.021	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.881	0.936	21.485	11.944	11.944	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.027	0.025	20.616	-0.550	-0.550	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.868	0.911	16.452	13.528	13.528	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.048	0.017	17.750	0.365	0.365	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.020	0.006	13.884	0.090	0.090	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.931	-0.963	13.125	-14.586	-14.586	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.019	-0.005	7.010	-0.497	-0.497	0.000	0.000	0.000	0.000
73	B	80	THR	0	0.000	-0.010	7.321	0.585	0.585	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.014	-0.002	3.545	-1.004	-0.504	0.018	-0.078	-0.440	0.000
75	B	82	ARG	1	0.939	0.967	3.750	19.940	20.391	0.004	-0.099	-0.356	0.000
76	B	83	TYR	0	0.032	0.016	1.924	-11.691	-5.006	6.941	-3.667	-9.959	-0.008
77	B	84	SER	0	-0.003	-0.022	1.803	-12.173	-14.505	14.694	-5.139	-7.223	0.035
78	B	85	THR	0	-0.035	-0.068	1.405	-10.606	-43.082	60.069	-21.757	-5.835	0.045
79	B	86	GLY	0	0.034	0.024	4.446	1.784	2.012	-0.001	-0.029	-0.199	0.000
80	B	87	THR	0	-0.058	-0.035	5.769	-2.856	-2.856	0.000	0.000	0.000	0.000
81	B	88	VAL	0	0.017	0.023	6.152	1.207	1.207	0.000	0.000	0.000	0.000
82	B	89	SER	0	0.000	0.003	8.102	-1.251	-1.251	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.059	0.034	10.736	0.109	0.109	0.000	0.000	0.000	0.000
84	B	91	PHE	0	-0.018	0.025	12.650	0.204	0.204	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.019	-0.022	10.558	-0.521	-0.521	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.028	-0.032	14.071	1.159	1.159	0.000	0.000	0.000	0.000
87	B	94	GLN	0	-0.007	0.004	15.791	-0.892	-0.892	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.715	-0.822	18.293	-12.862	-12.862	0.000	0.000	0.000	0.000
89	B	96	ILE	0	0.005	0.007	19.394	-0.598	-0.598	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.014	0.009	14.396	-0.194	-0.194	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.062	-0.018	18.112	0.724	0.724	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.061	0.022	14.433	-0.639	-0.639	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.079	0.039	16.783	0.386	0.386	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.033	-0.007	18.808	0.392	0.392	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.008	0.002	19.778	0.690	0.690	0.000	0.000	0.000	0.000
96	B	103	THR	0	-0.037	-0.023	19.948	-0.393	-0.393	0.000	0.000	0.000	0.000
97	B	104	VAL	0	0.029	0.026	17.874	0.403	0.403	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.040	-0.022	19.620	-0.177	-0.177	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.035	0.023	12.194	0.160	0.160	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.050	-0.018	13.557	0.644	0.644	0.000	0.000	0.000	0.000
101	B	108	PHE	0	0.000	-0.010	11.908	-1.401	-1.401	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.024	0.000	10.835	1.049	1.049	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.803	-0.882	11.843	-15.292	-15.292	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.018	-0.006	8.577	0.698	0.698	0.000	0.000	0.000	0.000
105	B	112	THR	0	0.054	-0.040	12.007	0.651	0.651	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.975	-0.991	12.564	-14.276	-14.276	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.009	0.005	7.494	-1.217	-1.217	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.016	0.014	7.374	0.938	0.938	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.020	-0.010	7.350	-0.423	-0.423	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.009	0.022	6.887	-0.421	-0.421	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.037	-0.003	2.935	-3.430	-1.218	1.864	-1.069	-3.008	0.009
112	B	119	PHE	0	0.098	0.013	3.310	-5.161	-2.477	0.528	-0.849	-2.362	-0.003
113	B	120	MET	0	-0.030	0.013	4.230	-0.616	-0.622	0.006	0.178	-0.178	0.000
114	B	121	LEU	0	-0.087	-0.054	2.441	-0.282	0.803	0.556	-0.311	-1.331	0.000
115	B	122	ALA	0	-0.046	-0.005	2.939	-5.223	-2.966	0.913	-0.926	-2.244	-0.007
116	B	123	GLU	-1	-0.926	-0.963	3.382	-17.288	-17.141	0.053	0.090	-0.290	0.000
117	B	124	PHE	0	-0.109	-0.056	2.425	-3.755	-1.028	3.805	-1.319	-5.212	-0.004
118	B	125	ASP	-1	-0.788	-0.905	7.169	-18.619	-18.619	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.004	-0.022	6.044	0.337	0.337	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.058	-0.022	2.696	-4.126	-3.328	0.861	-0.245	-1.414	0.000
121	B	128	VAL	0	-0.018	-0.017	5.372	4.160	4.263	-0.001	-0.003	-0.100	0.000
122	B	129	GLY	0	-0.019	-0.002	6.333	-2.753	-2.753	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.057	-0.040	6.895	6.264	6.264	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.014	0.001	6.143	2.016	2.016	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.029	0.001	7.213	3.740	3.740	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.049	0.026	6.847	-1.825	-1.825	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.925	-0.964	7.747	-21.908	-21.908	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.042	-0.019	2.846	-2.646	-1.654	0.157	-0.291	-0.859	-0.002
129	B	136	ALA	0	-0.012	0.004	3.259	-4.416	-3.374	0.061	-0.509	-0.594	-0.004
130	B	137	ILE	0	-0.049	-0.021	2.850	1.410	2.114	0.323	-0.135	-0.892	0.001
131	B	138	GLY	0	0.031	0.004	5.341	0.738	0.754	-0.001	0.000	-0.015	0.000
132	B	139	ARG	1	0.874	0.922	8.439	18.709	18.709	0.000	0.000	0.000	0.000
133	B	140	VAL	0	0.014	0.025	8.882	1.109	1.109	0.000	0.000	0.000	0.000
134	B	141	THR	0	-0.019	-0.012	9.867	-1.279	-1.279	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.037	0.035	8.737	-0.024	-0.024	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.046	0.013	10.776	1.517	1.517	0.000	0.000	0.000	0.000
137	B	144	PHE	0	0.021	0.009	12.650	1.288	1.288	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.783	-0.905	12.762	-20.303	-20.303	0.000	0.000	0.000	0.000
139	B	146	ASN	0	-0.041	-0.028	14.846	2.011	2.011	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.016	-0.014	16.600	1.094	1.094	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.038	-0.015	17.854	1.001	1.001	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.037	-0.020	19.233	0.997	0.997	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.098	-0.044	21.440	0.352	0.352	0.000	0.000	0.000	0.000
144	B	151	GLY	0	0.008	0.013	23.324	0.524	0.524	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.053	-0.028	23.947	0.410	0.410	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.066	-0.027	19.588	0.197	0.197	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.957	0.971	23.939	12.793	12.793	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.873	-0.938	22.708	-12.677	-12.677	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.928	-0.945	18.513	-17.717	-17.717	0.000	0.000	0.000	0.000
150	B	157	VAL	0	0.029	-0.001	17.501	-0.765	-0.765	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.031	-0.018	10.709	0.623	0.623	0.000	0.000	0.000	0.000
152	B	159	SER	0	0.017	-0.005	14.613	-1.083	-1.083	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.035	-0.028	8.625	-0.021	-0.021	0.000	0.000	0.000	0.000
154	B	161	TYR	0	-0.008	0.000	13.519	0.299	0.299	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.038	-0.055	7.109	0.713	0.713	0.000	0.000	0.000	0.000
156	B	163	ASN	0	0.033	0.015	13.955	0.711	0.711	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.952	0.961	13.971	14.756	14.756	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.806	-0.873	13.496	-15.550	-15.550	0.000	0.000	0.000	0.000
159	B	166	SER	0	-0.110	-0.075	15.524	0.711	0.711	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.864	-0.911	17.788	-12.313	-12.313	0.000	0.000	0.000	0.000
161	B	168	ASN	0	-0.042	-0.045	14.314	0.041	0.041	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.052	-0.031	16.193	-0.442	-0.442	0.000	0.000	0.000	0.000
163	B	170	GLN	0	-0.061	-0.007	18.573	0.534	0.534	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.048	-0.047	19.772	0.147	0.147	0.000	0.000	0.000	0.000
165	B	172	LEU	0	-0.015	0.003	17.994	-0.420	-0.420	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.066	0.044	14.696	-0.139	-0.139	0.000	0.000	0.000	0.000
167	B	174	GLY	0	0.064	-0.002	14.020	-1.349	-1.349	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.040	-0.018	14.994	0.716	0.716	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.033	0.035	10.191	-0.664	-0.664	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.055	-0.028	14.723	1.464	1.464	0.000	0.000	0.000	0.000
171	B	178	LEU	0	0.017	0.013	14.539	-0.463	-0.463	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.012	-0.016	18.234	1.117	1.117	0.000	0.000	0.000	0.000
173	B	180	GLY	0	-0.030	-0.021	19.842	0.976	0.976	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.018	0.036	19.173	-0.869	-0.869	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.804	-0.923	20.565	-13.584	-13.584	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.004	-0.013	22.496	-0.181	-0.181	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.068	-0.024	24.345	0.646	0.646	0.000	0.000	0.000	0.000
178	B	185	HIS	0	-0.033	-0.019	20.420	0.216	0.216	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.015	-0.006	20.853	-0.495	-0.495	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.934	-0.954	22.777	-11.899	-11.899	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.041	-0.029	25.110	-0.208	-0.208	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.037	-0.032	25.745	-0.118	-0.118	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.005	0.010	18.958	-0.103	-0.103	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.067	-0.029	21.530	1.100	1.100	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.055	-0.030	18.956	-0.393	-0.393	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.013	0.009	16.992	0.831	0.831	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.034	-0.031	17.470	-1.055	-1.055	0.000	0.000	0.000	0.000
188	B	195	LEU	0	-0.023	-0.009	12.685	-0.283	-0.283	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.051	-0.010	14.148	1.362	1.362	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.933	0.951	10.957	22.000	22.000	0.000	0.000	0.000	0.000
191	B	198	THR	0	0.017	0.018	12.814	-1.374	-1.374	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.024	0.014	10.149	0.601	0.601	0.000	0.000	0.000	0.000
193	B	200	VAL	0	0.007	-0.003	6.504	-2.368	-2.368	0.000	0.000	0.000	0.000
194	B	201	TRP	0	0.001	0.008	7.950	4.346	4.346	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.074	-0.043	9.184	-1.553	-1.553	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.036	0.007	11.116	2.151	2.151	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.026	-0.019	14.294	-0.101	-0.101	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.006	0.008	14.942	-0.069	-0.069	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.883	0.926	17.910	14.326	14.326	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.088	0.048	20.111	0.723	0.723	0.000	0.000	0.000	0.000
201	B	208	VAL	0	-0.070	-0.057	17.534	-0.590	-0.590	0.000	0.000	0.000	0.000
202	B	209	SER	0	-0.009	0.001	20.860	0.496	0.496	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.009	0.012	21.993	-0.661	-0.661	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.009	0.006	24.364	0.533	0.533	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.045	-0.029	27.450	-0.211	-0.211	0.000	0.000	0.000	0.000
206	B	213	SER	0	-0.001	0.011	28.052	-0.017	-0.017	0.000	0.000	0.000	0.000
207	B	214	THR	0	0.035	-0.001	24.608	-0.199	-0.199	0.000	0.000	0.000	0.000
208	B	215	LEU	0	0.022	0.022	24.595	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	216	LEU	0	0.010	0.005	19.475	-0.244	-0.244	0.000	0.000	0.000	0.000
210	B	221	CYS	0	-0.133	-0.048	16.013	-0.503	-0.503	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.876	-0.939	20.487	-11.485	-11.485	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.921	-0.949	23.481	-11.392	-11.392	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.093	-0.043	20.575	-0.114	-0.114	0.000	0.000	0.000	0.000
214	B	222	LEU	0	-0.010	0.002	12.614	0.157	0.157	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.069	0.042	11.306	-0.438	-0.438	0.000	0.000	0.000	0.000
216	B	224	LEU	0	-0.007	-0.004	4.454	0.864	1.031	0.000	-0.006	-0.161	0.000
217	B	225	VAL	0	0.018	0.021	8.322	0.366	0.366	0.000	0.000	0.000	0.000
218	B	226	ASP	-1	-0.817	-0.919	2.166	-123.309	-115.778	3.057	-5.398	-5.190	-0.072
219	B	227	THR	0	-0.008	-0.018	4.882	-0.536	-0.328	-0.001	-0.010	-0.198	0.000
220	B	228	GLY	0	0.057	0.051	2.413	5.294	6.073	1.007	-0.560	-1.227	-0.002
221	B	229	ALA	0	-0.090	-0.030	2.811	-1.616	1.312	1.011	-1.189	-2.749	-0.015
222	B	230	SER	0	0.021	-0.020	3.311	4.122	5.158	0.055	-0.285	-0.806	-0.003
223	B	231	TYR	0	-0.025	-0.013	5.655	3.826	3.826	0.000	0.000	0.000	0.000
224	B	232	ILE	0	-0.031	0.018	8.132	-3.257	-3.257	0.000	0.000	0.000	0.000
225	B	233	SER	0	0.003	-0.016	7.808	-0.134	-0.134	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.062	0.029	9.911	-0.219	-0.219	0.000	0.000	0.000	0.000
227	B	235	SER	0	0.026	0.016	12.196	-0.170	-0.170	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.039	-0.061	14.007	0.394	0.394	0.000	0.000	0.000	0.000
229	B	237	SER	0	-0.013	0.000	16.045	0.448	0.448	0.000	0.000	0.000	0.000
230	B	238	SER	0	-0.012	-0.016	16.354	0.713	0.713	0.000	0.000	0.000	0.000
231	B	239	ILE	0	0.015	0.008	13.799	0.573	0.573	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.921	-0.953	17.288	-12.701	-12.701	0.000	0.000	0.000	0.000
233	B	241	LYS	1	0.970	0.975	20.502	12.815	12.815	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.003	0.011	17.289	0.322	0.322	0.000	0.000	0.000	0.000
235	B	243	MET	0	-0.059	-0.042	16.091	0.480	0.480	0.000	0.000	0.000	0.000
236	B	244	GLU	-1	-0.992	-1.003	21.212	-10.247	-10.247	0.000	0.000	0.000	0.000
237	B	245	ALA	0	0.027	0.023	24.464	0.422	0.422	0.000	0.000	0.000	0.000
238	B	246	LEU	0	-0.059	-0.017	19.944	0.204	0.204	0.000	0.000	0.000	0.000
239	B	247	GLY	0	0.031	0.032	24.044	0.336	0.336	0.000	0.000	0.000	0.000
240	B	248	ALA	0	-0.060	-0.025	19.774	0.143	0.143	0.000	0.000	0.000	0.000
241	B	249	LYS	1	0.928	0.964	21.543	10.750	10.750	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.955	0.990	15.660	14.722	14.722	0.000	0.000	0.000	0.000
243	B	251	ARG	1	0.937	0.961	15.602	13.507	13.507	0.000	0.000	0.000	0.000
244	B	252	LEU	0	-0.048	-0.019	17.571	0.311	0.311	0.000	0.000	0.000	0.000
245	B	253	PHE	0	0.001	0.001	13.074	0.137	0.137	0.000	0.000	0.000	0.000
246	B	254	ASP	-1	-0.836	-0.919	11.158	-18.101	-18.101	0.000	0.000	0.000	0.000
247	B	255	TYR	0	0.006	-0.001	14.304	0.821	0.821	0.000	0.000	0.000	0.000
248	B	256	VAL	0	-0.053	-0.036	16.002	-0.392	-0.392	0.000	0.000	0.000	0.000
249	B	257	VAL	0	0.070	0.037	18.554	0.311	0.311	0.000	0.000	0.000	0.000
250	B	258	LYS	1	0.915	0.965	21.380	9.283	9.283	0.000	0.000	0.000	0.000
251	B	296	CYS	0	-0.066	-0.021	17.894	-0.130	-0.130	0.000	0.000	0.000	0.000
252	B	260	ASN	0	0.032	-0.006	22.757	-0.319	-0.319	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.895	-0.958	24.783	-9.627	-9.627	0.000	0.000	0.000	0.000
254	B	262	GLY	0	0.035	0.048	22.465	-0.050	-0.050	0.000	0.000	0.000	0.000
255	B	263	PRO	0	-0.020	-0.019	23.115	-0.142	-0.142	0.000	0.000	0.000	0.000
256	B	264	THR	0	-0.111	-0.055	25.626	0.248	0.248	0.000	0.000	0.000	0.000
257	B	265	LEU	0	-0.026	-0.011	21.457	0.122	0.122	0.000	0.000	0.000	0.000
258	B	266	PRO	0	-0.014	0.005	24.986	-0.005	-0.005	0.000	0.000	0.000	0.000
259	B	267	ASP	-1	-0.843	-0.925	23.835	-12.857	-12.857	0.000	0.000	0.000	0.000
260	B	268	ILE	0	-0.034	-0.019	18.393	0.140	0.140	0.000	0.000	0.000	0.000
261	B	269	SER	0	-0.083	-0.116	20.948	-0.328	-0.328	0.000	0.000	0.000	0.000
262	B	270	PHE	0	0.033	0.004	15.301	-0.322	-0.322	0.000	0.000	0.000	0.000
263	B	271	HIS	0	0.026	0.028	19.230	0.163	0.163	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.009	-0.019	15.751	-0.621	-0.621	0.000	0.000	0.000	0.000
265	B	273	GLY	0	-0.002	-0.005	19.679	0.409	0.409	0.000	0.000	0.000	0.000
266	B	274	GLY	0	-0.027	-0.001	21.870	0.416	0.416	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.942	0.949	22.385	13.026	13.026	0.000	0.000	0.000	0.000
268	B	276	GLU	-1	-0.784	-0.821	22.589	-14.033	-14.033	0.000	0.000	0.000	0.000
269	B	277	TYR	0	-0.018	0.003	18.513	0.218	0.218	0.000	0.000	0.000	0.000
270	B	278	THR	0	0.011	-0.004	19.958	-0.332	-0.332	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.030	-0.013	15.769	-0.184	-0.184	0.000	0.000	0.000	0.000
272	B	280	THR	0	0.018	0.014	20.450	0.498	0.498	0.000	0.000	0.000	0.000
273	B	281	SER	0	0.055	0.014	20.191	-0.751	-0.751	0.000	0.000	0.000	0.000
274	B	282	ALA	0	-0.006	-0.012	19.447	-0.476	-0.476	0.000	0.000	0.000	0.000
275	B	283	ASP	-1	-0.815	-0.901	17.702	-15.827	-15.827	0.000	0.000	0.000	0.000
276	B	284	TYR	0	-0.041	-0.028	15.169	-1.264	-1.264	0.000	0.000	0.000	0.000
277	B	285	VAL	0	-0.065	-0.027	15.434	-0.313	-0.313	0.000	0.000	0.000	0.000
278	B	286	PHE	0	0.020	-0.013	9.386	-0.126	-0.126	0.000	0.000	0.000	0.000
279	B	287	GLN	0	-0.059	-0.032	15.119	0.203	0.203	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.867	-0.913	14.834	-14.272	-14.272	0.000	0.000	0.000	0.000
281	B	289	SER	0	-0.075	-0.048	18.414	0.729	0.729	0.000	0.000	0.000	0.000
282	B	290	TYR	0	0.115	0.046	22.004	-0.122	-0.122	0.000	0.000	0.000	0.000
283	B	291	SER	0	-0.001	-0.002	24.781	0.466	0.466	0.000	0.000	0.000	0.000
284	B	292	SER	0	-0.005	-0.005	25.797	-0.203	-0.203	0.000	0.000	0.000	0.000
285	B	293	LYS	1	0.924	0.948	27.478	8.562	8.562	0.000	0.000	0.000	0.000
286	B	294	LYS	1	0.938	0.979	22.296	10.148	10.148	0.000	0.000	0.000	0.000
287	B	295	LEU	0	0.021	0.016	20.031	0.078	0.078	0.000	0.000	0.000	0.000
288	B	297	THR	0	0.059	0.031	12.661	0.479	0.479	0.000	0.000	0.000	0.000
289	B	298	LEU	0	0.026	0.019	14.390	0.161	0.161	0.000	0.000	0.000	0.000
290	B	299	ALA	0	0.006	0.022	10.925	-0.759	-0.759	0.000	0.000	0.000	0.000
291	B	300	ILE	0	-0.006	-0.001	11.529	-1.769	-1.769	0.000	0.000	0.000	0.000
292	B	301	HIS	0	0.014	0.006	9.339	0.456	0.456	0.000	0.000	0.000	0.000
293	B	302	ALA	0	-0.021	-0.014	11.496	-0.828	-0.828	0.000	0.000	0.000	0.000
294	B	303	MET	0	-0.019	-0.025	6.170	-1.500	-1.500	0.000	0.000	0.000	0.000
295	B	304	ASP	-1	-0.826	-0.865	10.117	-18.482	-18.482	0.000	0.000	0.000	0.000
296	B	305	ILE	0	-0.013	-0.009	5.485	-0.422	-0.422	0.000	0.000	0.000	0.000
297	B	306	PRO	0	0.018	0.005	6.126	1.251	1.251	0.000	0.000	0.000	0.000
298	B	307	PRO	0	-0.001	0.024	7.956	-1.712	-1.712	0.000	0.000	0.000	0.000
299	B	308	PRO	0	-0.027	-0.032	7.473	0.172	0.172	0.000	0.000	0.000	0.000
300	B	309	THR	0	-0.009	-0.009	4.397	1.330	1.441	-0.001	-0.003	-0.108	0.000
301	B	310	GLY	0	0.022	0.016	7.588	-0.481	-0.481	0.000	0.000	0.000	0.000
302	B	311	PRO	0	0.013	-0.022	10.042	1.210	1.210	0.000	0.000	0.000	0.000
303	B	312	THR	0	-0.057	-0.027	8.292	0.695	0.695	0.000	0.000	0.000	0.000
304	B	313	TRP	0	0.015	0.006	10.136	-0.597	-0.597	0.000	0.000	0.000	0.000
305	B	314	ALA	0	0.000	0.015	6.066	-1.862	-1.862	0.000	0.000	0.000	0.000
306	B	315	LEU	0	-0.026	-0.014	8.121	2.693	2.693	0.000	0.000	0.000	0.000
307	B	316	GLY	0	0.057	0.022	7.117	-2.069	-2.069	0.000	0.000	0.000	0.000
308	B	317	ALA	0	0.038	-0.002	7.533	3.731	3.731	0.000	0.000	0.000	0.000
309	B	318	THR	0	-0.075	-0.054	9.429	2.185	2.185	0.000	0.000	0.000	0.000
310	B	319	PHE	0	-0.011	0.003	11.479	2.056	2.056	0.000	0.000	0.000	0.000
311	B	320	ILE	0	-0.011	-0.005	8.649	1.507	1.507	0.000	0.000	0.000	0.000
312	B	321	ARG	1	0.885	0.964	9.472	24.439	24.439	0.000	0.000	0.000	0.000
313	B	322	LYS	1	0.803	0.919	14.954	16.432	16.432	0.000	0.000	0.000	0.000
314	B	323	PHE	0	-0.035	-0.030	15.901	1.555	1.555	0.000	0.000	0.000	0.000
315	B	324	TYR	0	0.108	0.069	15.177	-1.741	-1.741	0.000	0.000	0.000	0.000
316	B	325	THR	0	0.007	-0.016	11.661	0.160	0.160	0.000	0.000	0.000	0.000
317	B	326	GLU	-1	-0.880	-0.948	14.609	-17.107	-17.107	0.000	0.000	0.000	0.000
318	B	327	PHE	0	0.004	0.008	9.101	0.044	0.044	0.000	0.000	0.000	0.000
319	B	328	ASP	-1	-0.756	-0.896	14.156	-15.704	-15.704	0.000	0.000	0.000	0.000
320	B	329	ARG	1	0.940	0.959	12.350	20.637	20.637	0.000	0.000	0.000	0.000
321	B	330	ARG	1	0.939	0.998	16.682	13.768	13.768	0.000	0.000	0.000	0.000
322	B	331	ASN	0	-0.081	-0.065	20.125	1.023	1.023	0.000	0.000	0.000	0.000
323	B	332	ASN	0	-0.022	0.002	15.457	-0.759	-0.759	0.000	0.000	0.000	0.000
324	B	333	ARG	1	0.899	0.966	17.162	15.402	15.402	0.000	0.000	0.000	0.000
325	B	334	ILE	0	0.018	0.003	11.529	-0.888	-0.888	0.000	0.000	0.000	0.000
326	B	335	GLY	0	-0.014	-0.007	15.687	0.946	0.946	0.000	0.000	0.000	0.000
327	B	336	PHE	0	0.015	0.011	12.949	-1.242	-1.242	0.000	0.000	0.000	0.000
328	B	337	ALA	0	0.024	0.000	18.051	1.124	1.124	0.000	0.000	0.000	0.000
329	B	338	LEU	0	-0.027	0.002	19.476	-1.009	-1.009	0.000	0.000	0.000	0.000
330	B	339	ALA	0	0.020	0.019	18.298	0.349	0.349	0.000	0.000	0.000	0.000
331	B	340	ARG	0	-0.034	-0.002	20.442	-1.361	-1.361	0.000	0.000	0.000	0.000

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