FMO DATABASE

FMODB ID: V2G21

Calculation Name: 3VYD-B-Xray88

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	-5185644.319588
FMO2-HF: Nuclear repulsion	5054597.466947
FMO2-HF: Total energy	-131046.85264
FMO2-MP2: Total energy	-131425.262726

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.
-381.141	-374.495	124.397	-56.990	-74.050	0.181

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.
-381.141	-374.495	124.397	-56.99	-74.05	-0.181

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	0.745	0.850	19.712	15.291	15.291	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.052	0.032	18.260	-0.510	-0.510	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.016	0.006	13.418	0.747	0.747	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.018	0.008	15.095	-0.784	-0.784	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.064	-0.025	10.103	-0.675	-0.675	0.000	0.000	0.000	0.000
6	B	13	THR	0	0.013	0.012	11.713	1.593	1.593	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.015	-0.005	10.512	-2.977	-2.977	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.059	0.027	5.715	2.352	2.352	0.000	0.000	0.000	0.000
9	B	16	MET	0	0.019	-0.004	7.624	-1.762	-1.762	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.802	-0.892	9.020	-20.207	-20.207	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.120	-0.054	4.003	-2.709	-2.543	0.000	-0.016	-0.149	0.000
12	B	19	GLN	0	0.028	0.031	2.432	-6.125	-4.562	1.540	-0.790	-2.313	-0.005
13	B	20	TYR	0	0.035	0.020	5.606	3.163	3.163	0.000	0.000	0.000	0.000
14	B	21	TYR	0	0.007	-0.007	7.166	-2.564	-2.564	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.078	0.051	8.916	2.097	2.097	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.959	-0.980	11.214	-19.384	-19.384	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.019	-0.004	11.729	0.138	0.138	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.042	-0.017	14.739	0.413	0.413	0.000	0.000	0.000	0.000
19	B	26	ILE	0	0.001	-0.015	13.286	-0.424	-0.424	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.082	0.039	17.901	0.357	0.357	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.112	-0.007	21.461	0.094	0.094	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.036	-0.014	24.932	0.374	0.374	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.021	-0.005	20.646	-0.252	-0.252	0.000	0.000	0.000	0.000
24	B	31	GLN	0	-0.006	0.008	18.211	-0.120	-0.120	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.029	-0.031	16.242	-0.520	-0.520	0.000	0.000	0.000	0.000
26	B	33	PHE	0	0.016	0.004	11.372	0.361	0.361	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.994	1.007	10.554	17.674	17.674	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.024	-0.006	7.296	-0.777	-0.777	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.068	0.035	2.729	-0.325	0.711	0.244	-0.181	-1.098	-0.001
30	B	37	PHE	0	-0.015	-0.008	5.127	-0.554	-0.424	-0.001	-0.003	-0.126	0.000
31	B	38	ASP	-1	-0.684	-0.804	1.788	-146.206	-148.297	18.442	-8.640	-7.712	-0.098
32	B	39	THR	0	-0.027	0.002	4.661	-1.238	-1.003	-0.001	-0.017	-0.217	0.000
33	B	40	GLY	0	0.019	0.007	2.368	8.477	9.039	1.087	-0.646	-1.004	-0.002
34	B	41	SER	0	-0.059	-0.063	2.225	-7.197	-2.245	6.916	-4.555	-7.313	-0.046
35	B	42	SER	0	0.014	-0.011	3.022	3.330	2.389	0.106	1.447	-0.611	0.000
36	B	43	ASN	0	0.009	0.017	4.338	2.125	2.367	0.000	-0.014	-0.227	0.000
37	B	44	VAL	0	0.041	0.022	6.616	-2.540	-2.540	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.039	-0.032	3.811	3.173	3.647	0.003	-0.040	-0.437	0.000
39	B	46	VAL	0	0.068	0.044	8.115	-1.713	-1.713	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.007	0.015	8.984	0.747	0.747	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.015	-0.014	11.629	0.843	0.843	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.005	-0.004	15.323	0.146	0.146	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.876	0.946	18.560	12.925	12.925	0.000	0.000	0.000	0.000
44	B	51	CYS	0	-0.045	0.046	14.109	-0.227	-0.227	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.020	0.015	16.836	0.604	0.604	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.897	0.937	16.446	12.067	12.067	0.000	0.000	0.000	0.000
47	B	54	LEU	0	-0.006	-0.015	17.406	-0.053	-0.053	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.003	0.024	12.774	0.063	0.063	0.000	0.000	0.000	0.000
49	B	56	THR	0	-0.002	-0.019	12.204	-0.440	-0.440	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.063	0.023	8.409	0.085	0.085	0.000	0.000	0.000	0.000
51	B	58	CYS	0	0.009	-0.005	10.231	-0.425	-0.425	0.000	0.000	0.000	0.000
52	B	59	VAL	0	-0.081	-0.031	12.678	0.283	0.283	0.000	0.000	0.000	0.000
53	B	60	TYR	0	-0.061	-0.043	10.701	0.700	0.700	0.000	0.000	0.000	0.000
54	B	61	HIS	0	0.026	0.046	6.582	-0.070	-0.070	0.000	0.000	0.000	0.000
55	B	62	LYS	1	0.857	0.944	11.946	15.742	15.742	0.000	0.000	0.000	0.000
56	B	63	LEU	0	-0.045	-0.032	13.311	-0.634	-0.634	0.000	0.000	0.000	0.000
57	B	64	PHE	0	-0.049	-0.014	15.255	0.462	0.462	0.000	0.000	0.000	0.000
58	B	65	ASP	-1	-0.812	-0.922	16.837	-11.466	-11.466	0.000	0.000	0.000	0.000
59	B	66	ALA	0	-0.002	-0.008	20.504	0.243	0.243	0.000	0.000	0.000	0.000
60	B	67	SER	0	-0.082	-0.035	21.910	0.333	0.333	0.000	0.000	0.000	0.000
61	B	68	ASP	-1	-0.918	-0.948	23.624	-10.506	-10.506	0.000	0.000	0.000	0.000
62	B	69	SER	0	-0.088	-0.047	22.314	0.093	0.093	0.000	0.000	0.000	0.000
63	B	70	SER	0	-0.056	-0.036	24.457	0.144	0.144	0.000	0.000	0.000	0.000
64	B	71	SER	0	-0.087	-0.087	23.202	0.375	0.375	0.000	0.000	0.000	0.000
65	B	72	TYR	0	0.022	0.025	19.896	0.039	0.039	0.000	0.000	0.000	0.000
66	B	73	LYS	1	0.875	0.932	21.483	11.981	11.981	0.000	0.000	0.000	0.000
67	B	74	HIS	0	0.004	0.010	20.616	-0.529	-0.529	0.000	0.000	0.000	0.000
68	B	75	ASN	0	0.003	-0.012	16.452	-0.309	-0.309	0.000	0.000	0.000	0.000
69	B	76	GLY	0	0.009	0.002	17.711	0.376	0.376	0.000	0.000	0.000	0.000
70	B	77	THR	0	-0.056	-0.014	14.647	-0.211	-0.211	0.000	0.000	0.000	0.000
71	B	78	GLU	-1	-0.919	-0.962	13.124	-14.623	-14.623	0.000	0.000	0.000	0.000
72	B	79	LEU	0	-0.010	0.000	7.012	-0.603	-0.603	0.000	0.000	0.000	0.000
73	B	80	THR	0	-0.007	-0.015	7.320	0.572	0.572	0.000	0.000	0.000	0.000
74	B	81	LEU	0	-0.015	-0.003	3.545	-1.119	-0.619	0.018	-0.078	-0.441	0.000
75	B	82	ARG	1	0.936	0.966	3.751	20.087	20.536	0.004	-0.099	-0.354	0.000
76	B	83	TYR	0	0.031	0.016	1.924	-11.863	-5.171	6.941	-3.678	-9.955	-0.008
77	B	84	SER	0	-0.005	-0.023	1.802	-11.954	-14.260	14.614	-5.107	-7.201	0.035
78	B	85	THR	0	-0.038	-0.070	1.405	-10.528	-43.133	60.243	-21.819	-5.818	0.045
79	B	86	GLY	0	0.031	0.023	4.445	1.821	2.049	-0.001	-0.028	-0.199	0.000
80	B	87	THR	0	-0.058	-0.034	5.771	-2.899	-2.899	0.000	0.000	0.000	0.000
81	B	88	VAL	0	0.015	0.021	6.155	1.214	1.214	0.000	0.000	0.000	0.000
82	B	89	SER	0	-0.001	0.003	8.102	-1.280	-1.280	0.000	0.000	0.000	0.000
83	B	90	GLY	0	0.051	0.030	10.736	0.111	0.111	0.000	0.000	0.000	0.000
84	B	91	PHE	0	-0.013	0.027	12.650	0.195	0.195	0.000	0.000	0.000	0.000
85	B	92	LEU	0	-0.002	-0.012	10.559	-0.669	-0.669	0.000	0.000	0.000	0.000
86	B	93	SER	0	-0.023	-0.030	14.071	1.158	1.158	0.000	0.000	0.000	0.000
87	B	94	GLN	0	-0.002	0.008	15.790	-0.896	-0.896	0.000	0.000	0.000	0.000
88	B	95	ASP	-1	-0.720	-0.825	18.293	-12.877	-12.877	0.000	0.000	0.000	0.000
89	B	96	ILE	0	0.001	0.005	19.394	-0.591	-0.591	0.000	0.000	0.000	0.000
90	B	97	ILE	0	0.015	0.010	14.407	-0.202	-0.202	0.000	0.000	0.000	0.000
91	B	98	THR	0	-0.064	-0.019	18.114	0.731	0.731	0.000	0.000	0.000	0.000
92	B	99	VAL	0	0.061	0.022	14.432	-0.643	-0.643	0.000	0.000	0.000	0.000
93	B	100	GLY	0	0.077	0.038	16.783	0.389	0.389	0.000	0.000	0.000	0.000
94	B	101	GLY	0	-0.035	-0.008	18.808	0.394	0.394	0.000	0.000	0.000	0.000
95	B	102	ILE	0	-0.010	0.001	19.778	0.694	0.694	0.000	0.000	0.000	0.000
96	B	103	THR	0	-0.038	-0.023	19.947	-0.392	-0.392	0.000	0.000	0.000	0.000
97	B	104	VAL	0	0.029	0.025	17.874	0.399	0.399	0.000	0.000	0.000	0.000
98	B	105	THR	0	-0.043	-0.026	19.619	-0.265	-0.265	0.000	0.000	0.000	0.000
99	B	106	GLN	0	0.033	0.025	12.193	0.154	0.154	0.000	0.000	0.000	0.000
100	B	107	MET	0	-0.032	-0.010	13.556	0.562	0.562	0.000	0.000	0.000	0.000
101	B	108	PHE	0	-0.013	-0.018	11.908	-1.436	-1.436	0.000	0.000	0.000	0.000
102	B	109	GLY	0	0.033	0.006	10.835	1.005	1.005	0.000	0.000	0.000	0.000
103	B	110	GLU	-1	-0.805	-0.884	11.843	-15.346	-15.346	0.000	0.000	0.000	0.000
104	B	111	VAL	0	-0.016	-0.005	8.577	0.679	0.679	0.000	0.000	0.000	0.000
105	B	112	THR	0	0.041	-0.045	12.006	0.532	0.532	0.000	0.000	0.000	0.000
106	B	113	GLU	-1	-0.952	-0.981	12.565	-14.334	-14.334	0.000	0.000	0.000	0.000
107	B	114	MET	0	0.007	0.003	7.494	-1.244	-1.244	0.000	0.000	0.000	0.000
108	B	115	PRO	0	-0.017	0.014	7.374	0.968	0.968	0.000	0.000	0.000	0.000
109	B	116	ALA	0	0.018	-0.011	7.350	-0.428	-0.428	0.000	0.000	0.000	0.000
110	B	117	LEU	0	-0.012	0.020	6.887	-0.407	-0.407	0.000	0.000	0.000	0.000
111	B	118	PRO	0	0.038	-0.003	2.935	-3.415	-1.207	1.864	-1.065	-3.006	0.009
112	B	119	PHE	0	0.100	0.015	3.310	-5.131	-2.437	0.528	-0.858	-2.363	-0.003
113	B	120	MET	0	-0.030	0.013	4.230	-0.598	-0.603	0.006	0.178	-0.178	0.000
114	B	121	LEU	0	-0.090	-0.056	2.441	-0.278	0.809	0.555	-0.311	-1.331	0.000
115	B	122	ALA	0	-0.044	-0.005	2.939	-5.176	-2.921	0.911	-0.925	-2.242	-0.007
116	B	123	GLU	-1	-0.930	-0.966	3.382	-17.250	-17.103	0.052	0.090	-0.289	0.000
117	B	124	PHE	0	-0.109	-0.057	2.424	-3.737	-1.007	3.799	-1.317	-5.212	-0.004
118	B	125	ASP	-1	-0.787	-0.904	7.169	-18.654	-18.654	0.000	0.000	0.000	0.000
119	B	126	GLY	0	0.008	-0.020	6.044	0.317	0.317	0.000	0.000	0.000	0.000
120	B	127	VAL	0	-0.061	-0.024	2.708	-4.177	-3.372	0.848	-0.243	-1.410	-0.001
121	B	128	VAL	0	-0.016	-0.015	5.383	4.119	4.222	-0.001	-0.003	-0.100	0.000
122	B	129	GLY	0	-0.018	-0.002	6.332	-2.764	-2.764	0.000	0.000	0.000	0.000
123	B	130	MET	0	-0.057	-0.040	6.893	6.255	6.255	0.000	0.000	0.000	0.000
124	B	131	GLY	0	0.012	0.000	6.143	2.041	2.041	0.000	0.000	0.000	0.000
125	B	132	PHE	0	-0.031	0.000	7.213	3.733	3.733	0.000	0.000	0.000	0.000
126	B	133	ILE	0	0.053	0.028	6.847	-1.852	-1.852	0.000	0.000	0.000	0.000
127	B	134	GLU	-1	-0.927	-0.965	7.747	-21.943	-21.943	0.000	0.000	0.000	0.000
128	B	135	GLN	0	-0.046	-0.022	2.846	-2.657	-1.668	0.157	-0.289	-0.857	-0.002
129	B	136	ALA	0	-0.011	0.004	3.259	-4.530	-3.478	0.061	-0.515	-0.598	-0.004
130	B	137	ILE	0	-0.054	-0.024	2.849	1.358	2.059	0.323	-0.133	-0.890	0.001
131	B	138	GLY	0	0.043	0.010	5.342	0.710	0.725	-0.001	0.000	-0.014	0.000
132	B	139	ARG	1	0.871	0.920	8.439	18.751	18.751	0.000	0.000	0.000	0.000
133	B	140	VAL	0	0.026	0.033	8.883	1.066	1.066	0.000	0.000	0.000	0.000
134	B	141	THR	0	-0.023	-0.015	9.867	-1.298	-1.298	0.000	0.000	0.000	0.000
135	B	142	PRO	0	0.035	0.034	8.737	-0.056	-0.056	0.000	0.000	0.000	0.000
136	B	143	ILE	0	0.048	0.014	10.776	1.513	1.513	0.000	0.000	0.000	0.000
137	B	144	PHE	0	0.017	0.007	12.650	1.304	1.304	0.000	0.000	0.000	0.000
138	B	145	ASP	-1	-0.787	-0.907	12.762	-20.325	-20.325	0.000	0.000	0.000	0.000
139	B	146	ASN	0	-0.034	-0.025	14.848	2.019	2.019	0.000	0.000	0.000	0.000
140	B	147	ILE	0	-0.017	-0.014	16.599	1.099	1.099	0.000	0.000	0.000	0.000
141	B	148	ILE	0	-0.042	-0.017	17.854	1.009	1.009	0.000	0.000	0.000	0.000
142	B	149	SER	0	-0.036	-0.020	19.233	1.001	1.001	0.000	0.000	0.000	0.000
143	B	150	GLN	0	-0.096	-0.043	21.440	0.357	0.357	0.000	0.000	0.000	0.000
144	B	151	GLY	0	0.006	0.012	23.324	0.528	0.528	0.000	0.000	0.000	0.000
145	B	152	VAL	0	-0.053	-0.028	23.947	0.415	0.415	0.000	0.000	0.000	0.000
146	B	153	LEU	0	-0.066	-0.027	19.585	0.202	0.202	0.000	0.000	0.000	0.000
147	B	154	LYS	1	0.955	0.970	23.936	12.790	12.790	0.000	0.000	0.000	0.000
148	B	155	GLU	-1	-0.874	-0.939	22.710	-12.671	-12.671	0.000	0.000	0.000	0.000
149	B	156	ASP	-1	-0.927	-0.944	18.513	-17.716	-17.716	0.000	0.000	0.000	0.000
150	B	157	VAL	0	0.028	-0.001	17.502	-0.762	-0.762	0.000	0.000	0.000	0.000
151	B	158	PHE	0	-0.030	-0.017	10.711	0.626	0.626	0.000	0.000	0.000	0.000
152	B	159	SER	0	0.016	-0.005	14.615	-1.077	-1.077	0.000	0.000	0.000	0.000
153	B	160	PHE	0	-0.034	-0.028	8.627	-0.008	-0.008	0.000	0.000	0.000	0.000
154	B	161	TYR	0	-0.009	-0.001	13.520	0.320	0.320	0.000	0.000	0.000	0.000
155	B	162	TYR	0	-0.040	-0.055	7.109	0.744	0.744	0.000	0.000	0.000	0.000
156	B	163	ASN	0	0.034	0.015	13.955	0.795	0.795	0.000	0.000	0.000	0.000
157	B	164	ARG	1	0.951	0.958	13.971	14.716	14.716	0.000	0.000	0.000	0.000
158	B	165	ASP	-1	-0.873	-0.919	13.575	-15.367	-15.367	0.000	0.000	0.000	0.000
159	B	166	SER	0	-0.126	-0.088	15.574	0.650	0.650	0.000	0.000	0.000	0.000
160	B	167	GLU	-1	-0.906	-0.917	17.808	-11.026	-11.026	0.000	0.000	0.000	0.000
161	B	168	ASN	0	0.010	-0.007	12.981	0.599	0.599	0.000	0.000	0.000	0.000
162	B	169	SER	0	-0.027	0.006	16.862	-0.073	-0.073	0.000	0.000	0.000	0.000
163	B	170	GLN	0	-0.062	-0.045	18.634	-0.286	-0.286	0.000	0.000	0.000	0.000
164	B	171	SER	0	-0.055	-0.043	18.189	0.125	0.125	0.000	0.000	0.000	0.000
165	B	172	LEU	0	-0.002	0.015	17.996	-0.229	-0.229	0.000	0.000	0.000	0.000
166	B	173	GLY	0	0.058	0.028	14.697	-0.160	-0.160	0.000	0.000	0.000	0.000
167	B	174	GLY	0	0.073	0.000	14.022	-1.342	-1.342	0.000	0.000	0.000	0.000
168	B	175	GLN	0	-0.037	-0.017	14.995	0.709	0.709	0.000	0.000	0.000	0.000
169	B	176	ILE	0	0.034	0.035	10.192	-0.655	-0.655	0.000	0.000	0.000	0.000
170	B	177	VAL	0	-0.056	-0.028	14.724	1.461	1.461	0.000	0.000	0.000	0.000
171	B	178	LEU	0	0.020	0.015	14.539	-0.461	-0.461	0.000	0.000	0.000	0.000
172	B	179	GLY	0	0.014	-0.016	18.234	1.118	1.118	0.000	0.000	0.000	0.000
173	B	180	GLY	0	-0.031	-0.022	19.844	0.977	0.977	0.000	0.000	0.000	0.000
174	B	181	SER	0	0.018	0.036	19.175	-0.865	-0.865	0.000	0.000	0.000	0.000
175	B	182	ASP	-1	-0.804	-0.923	20.566	-13.565	-13.565	0.000	0.000	0.000	0.000
176	B	183	PRO	0	-0.003	-0.013	22.497	-0.177	-0.177	0.000	0.000	0.000	0.000
177	B	184	GLN	0	-0.069	-0.025	24.347	0.648	0.648	0.000	0.000	0.000	0.000
178	B	185	HIS	0	-0.035	-0.020	20.420	0.217	0.217	0.000	0.000	0.000	0.000
179	B	186	TYR	0	-0.014	-0.005	20.854	-0.488	-0.488	0.000	0.000	0.000	0.000
180	B	187	GLU	-1	-0.935	-0.955	22.777	-11.876	-11.876	0.000	0.000	0.000	0.000
181	B	188	GLY	0	-0.042	-0.029	25.110	-0.206	-0.206	0.000	0.000	0.000	0.000
182	B	189	ASN	0	-0.038	-0.033	25.746	-0.115	-0.115	0.000	0.000	0.000	0.000
183	B	190	PHE	0	0.007	0.011	18.958	-0.099	-0.099	0.000	0.000	0.000	0.000
184	B	191	HIS	0	-0.061	-0.027	21.537	1.078	1.078	0.000	0.000	0.000	0.000
185	B	192	TYR	0	-0.055	-0.029	18.956	-0.386	-0.386	0.000	0.000	0.000	0.000
186	B	193	ILE	0	-0.023	0.003	16.993	0.852	0.852	0.000	0.000	0.000	0.000
187	B	194	ASN	0	-0.033	-0.030	17.470	-1.050	-1.050	0.000	0.000	0.000	0.000
188	B	195	LEU	0	-0.022	-0.008	12.686	-0.270	-0.270	0.000	0.000	0.000	0.000
189	B	196	ILE	0	-0.052	-0.011	14.148	1.365	1.365	0.000	0.000	0.000	0.000
190	B	197	LYS	1	0.932	0.950	10.957	22.005	22.005	0.000	0.000	0.000	0.000
191	B	198	THR	0	0.016	0.017	12.815	-1.367	-1.367	0.000	0.000	0.000	0.000
192	B	199	GLY	0	0.025	0.015	10.149	0.605	0.605	0.000	0.000	0.000	0.000
193	B	200	VAL	0	0.008	-0.002	6.504	-2.363	-2.363	0.000	0.000	0.000	0.000
194	B	201	TRP	0	0.001	0.008	7.950	4.382	4.382	0.000	0.000	0.000	0.000
195	B	202	GLN	0	-0.074	-0.043	9.183	-1.541	-1.541	0.000	0.000	0.000	0.000
196	B	203	ILE	0	0.035	0.006	11.115	2.162	2.162	0.000	0.000	0.000	0.000
197	B	204	GLN	0	-0.026	-0.019	14.295	-0.093	-0.093	0.000	0.000	0.000	0.000
198	B	205	MET	0	-0.007	0.008	14.943	-0.064	-0.064	0.000	0.000	0.000	0.000
199	B	206	LYS	1	0.882	0.925	17.911	14.312	14.312	0.000	0.000	0.000	0.000
200	B	207	GLY	0	0.087	0.048	20.112	0.722	0.722	0.000	0.000	0.000	0.000
201	B	208	VAL	0	-0.070	-0.057	17.535	-0.586	-0.586	0.000	0.000	0.000	0.000
202	B	209	SER	0	-0.010	0.001	20.860	0.495	0.495	0.000	0.000	0.000	0.000
203	B	210	VAL	0	0.010	0.012	21.994	-0.656	-0.656	0.000	0.000	0.000	0.000
204	B	211	GLY	0	0.009	0.006	24.365	0.532	0.532	0.000	0.000	0.000	0.000
205	B	212	SER	0	-0.046	-0.029	27.450	-0.210	-0.210	0.000	0.000	0.000	0.000
206	B	213	SER	0	-0.002	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	24.609	-0.197	-0.197	0.000	0.000	0.000	0.000
208	B	215	LEU	0	0.021	0.022	24.596	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	216	LEU	0	0.011	0.005	19.475	-0.241	-0.241	0.000	0.000	0.000	0.000
210	B	221	CYS	0	-0.132	-0.048	16.014	-0.495	-0.495	0.000	0.000	0.000	0.000
211	B	218	GLU	-1	-0.877	-0.940	20.488	-11.468	-11.468	0.000	0.000	0.000	0.000
212	B	219	ASP	-1	-0.922	-0.950	23.482	-11.379	-11.379	0.000	0.000	0.000	0.000
213	B	220	GLY	0	-0.093	-0.044	20.576	-0.114	-0.114	0.000	0.000	0.000	0.000
214	B	222	LEU	0	-0.009	0.003	12.615	0.166	0.166	0.000	0.000	0.000	0.000
215	B	223	ALA	0	0.068	0.041	11.307	-0.434	-0.434	0.000	0.000	0.000	0.000
216	B	224	LEU	0	-0.005	-0.003	4.454	0.869	1.037	0.000	-0.006	-0.161	0.000
217	B	225	VAL	0	0.016	0.020	8.321	0.380	0.380	0.000	0.000	0.000	0.000
218	B	226	ASP	-1	-0.818	-0.920	2.165	-122.662	-115.272	3.069	-5.312	-5.147	-0.071
219	B	227	THR	0	-0.008	-0.018	4.882	-0.500	-0.291	-0.001	-0.010	-0.198	0.000
220	B	228	GLY	0	0.060	0.053	2.413	5.359	6.136	1.004	-0.556	-1.225	-0.002
221	B	229	ALA	0	-0.090	-0.030	2.811	-1.369	1.524	1.014	-1.167	-2.741	-0.014
222	B	230	SER	0	0.021	-0.020	3.311	4.155	5.186	0.055	-0.281	-0.805	-0.003
223	B	231	TYR	0	-0.023	-0.012	5.655	3.787	3.787	0.000	0.000	0.000	0.000
224	B	232	ILE	0	-0.032	0.017	8.133	-3.277	-3.277	0.000	0.000	0.000	0.000
225	B	233	SER	0	-0.041	-0.031	7.705	0.759	0.759	0.000	0.000	0.000	0.000
226	B	234	GLY	0	0.095	0.038	9.912	-0.212	-0.212	0.000	0.000	0.000	0.000
227	B	235	SER	0	0.029	0.019	12.196	-0.146	-0.146	0.000	0.000	0.000	0.000
228	B	236	THR	0	-0.041	-0.061	14.008	0.406	0.406	0.000	0.000	0.000	0.000
229	B	237	SER	0	-0.015	0.000	16.046	0.452	0.452	0.000	0.000	0.000	0.000
230	B	238	SER	0	-0.012	-0.016	16.355	0.717	0.717	0.000	0.000	0.000	0.000
231	B	239	ILE	0	0.016	0.008	13.799	0.583	0.583	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.921	-0.953	17.289	-12.677	-12.677	0.000	0.000	0.000	0.000
233	B	241	LYS	1	0.969	0.974	20.503	12.800	12.800	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.003	0.011	17.289	0.324	0.324	0.000	0.000	0.000	0.000
235	B	243	MET	0	-0.059	-0.042	16.091	0.481	0.481	0.000	0.000	0.000	0.000
236	B	244	GLU	-1	-0.993	-1.004	21.212	-10.227	-10.227	0.000	0.000	0.000	0.000
237	B	245	ALA	0	0.027	0.022	24.465	0.421	0.421	0.000	0.000	0.000	0.000
238	B	246	LEU	0	-0.059	-0.016	19.944	0.205	0.205	0.000	0.000	0.000	0.000
239	B	247	GLY	0	0.030	0.031	24.044	0.336	0.336	0.000	0.000	0.000	0.000
240	B	248	ALA	0	-0.059	-0.024	19.774	0.144	0.144	0.000	0.000	0.000	0.000
241	B	249	LYS	1	0.928	0.964	21.543	10.730	10.730	0.000	0.000	0.000	0.000
242	B	250	LYS	1	0.956	0.991	15.660	14.692	14.692	0.000	0.000	0.000	0.000
243	B	251	ARG	1	0.936	0.961	15.601	13.467	13.467	0.000	0.000	0.000	0.000
244	B	252	LEU	0	-0.049	-0.019	17.571	0.310	0.310	0.000	0.000	0.000	0.000
245	B	253	PHE	0	0.002	0.002	13.074	0.137	0.137	0.000	0.000	0.000	0.000
246	B	254	ASP	-1	-0.835	-0.918	11.158	-18.028	-18.028	0.000	0.000	0.000	0.000
247	B	255	TYR	0	0.006	-0.002	14.304	0.819	0.819	0.000	0.000	0.000	0.000
248	B	256	VAL	0	-0.053	-0.036	16.002	-0.387	-0.387	0.000	0.000	0.000	0.000
249	B	257	VAL	0	0.070	0.037	18.554	0.309	0.309	0.000	0.000	0.000	0.000
250	B	258	LYS	1	0.914	0.964	21.380	9.266	9.266	0.000	0.000	0.000	0.000
251	B	296	CYS	0	-0.064	-0.020	17.894	-0.126	-0.126	0.000	0.000	0.000	0.000
252	B	260	ASN	0	0.032	-0.006	22.757	-0.316	-0.316	0.000	0.000	0.000	0.000
253	B	261	GLU	-1	-0.896	-0.959	24.783	-9.606	-9.606	0.000	0.000	0.000	0.000
254	B	262	GLY	0	0.035	0.048	22.465	-0.049	-0.049	0.000	0.000	0.000	0.000
255	B	263	PRO	0	-0.019	-0.019	23.115	-0.141	-0.141	0.000	0.000	0.000	0.000
256	B	264	THR	0	-0.112	-0.055	25.626	0.247	0.247	0.000	0.000	0.000	0.000
257	B	265	LEU	0	-0.026	-0.011	21.456	0.122	0.122	0.000	0.000	0.000	0.000
258	B	266	PRO	0	-0.014	0.004	24.986	-0.004	-0.004	0.000	0.000	0.000	0.000
259	B	267	ASP	-1	-0.842	-0.925	23.835	-12.826	-12.826	0.000	0.000	0.000	0.000
260	B	268	ILE	0	-0.033	-0.019	18.394	0.140	0.140	0.000	0.000	0.000	0.000
261	B	269	SER	0	-0.083	-0.115	20.949	-0.325	-0.325	0.000	0.000	0.000	0.000
262	B	270	PHE	0	0.034	0.005	15.302	-0.321	-0.321	0.000	0.000	0.000	0.000
263	B	271	HIS	0	0.026	0.028	19.228	0.164	0.164	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.006	-0.018	15.749	-0.612	-0.612	0.000	0.000	0.000	0.000
265	B	273	GLY	0	-0.005	-0.007	19.677	0.409	0.409	0.000	0.000	0.000	0.000
266	B	274	GLY	0	-0.026	-0.001	21.869	0.413	0.413	0.000	0.000	0.000	0.000
267	B	275	LYS	1	0.939	0.947	22.384	12.993	12.993	0.000	0.000	0.000	0.000
268	B	276	GLU	-1	-0.784	-0.821	22.589	-14.007	-14.007	0.000	0.000	0.000	0.000
269	B	277	TYR	0	-0.019	0.004	18.512	0.239	0.239	0.000	0.000	0.000	0.000
270	B	278	THR	0	0.011	-0.004	19.956	-0.329	-0.329	0.000	0.000	0.000	0.000
271	B	279	LEU	0	-0.029	-0.012	15.768	-0.183	-0.183	0.000	0.000	0.000	0.000
272	B	280	THR	0	0.017	0.013	20.450	0.497	0.497	0.000	0.000	0.000	0.000
273	B	281	SER	0	0.055	0.014	20.191	-0.747	-0.747	0.000	0.000	0.000	0.000
274	B	282	ALA	0	-0.005	-0.011	19.447	-0.473	-0.473	0.000	0.000	0.000	0.000
275	B	283	ASP	-1	-0.814	-0.900	17.702	-15.784	-15.784	0.000	0.000	0.000	0.000
276	B	284	TYR	0	-0.041	-0.029	15.169	-1.257	-1.257	0.000	0.000	0.000	0.000
277	B	285	VAL	0	-0.065	-0.028	15.434	-0.311	-0.311	0.000	0.000	0.000	0.000
278	B	286	PHE	0	0.020	-0.013	9.386	-0.137	-0.137	0.000	0.000	0.000	0.000
279	B	287	GLN	0	-0.059	-0.032	15.119	0.202	0.202	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.864	-0.912	14.834	-14.222	-14.222	0.000	0.000	0.000	0.000
281	B	289	SER	0	-0.073	-0.047	18.414	0.726	0.726	0.000	0.000	0.000	0.000
282	B	290	TYR	0	0.116	0.047	22.004	-0.117	-0.117	0.000	0.000	0.000	0.000
283	B	291	SER	0	-0.002	-0.002	24.781	0.466	0.466	0.000	0.000	0.000	0.000
284	B	292	SER	0	-0.006	-0.005	25.797	-0.201	-0.201	0.000	0.000	0.000	0.000
285	B	293	LYS	1	0.923	0.947	27.478	8.546	8.546	0.000	0.000	0.000	0.000
286	B	294	LYS	1	0.938	0.979	22.296	10.125	10.125	0.000	0.000	0.000	0.000
287	B	295	LEU	0	0.020	0.015	20.031	0.078	0.078	0.000	0.000	0.000	0.000
288	B	297	THR	0	0.059	0.030	12.661	0.475	0.475	0.000	0.000	0.000	0.000
289	B	298	LEU	0	0.026	0.019	14.390	0.160	0.160	0.000	0.000	0.000	0.000
290	B	299	ALA	0	0.006	0.022	10.925	-0.754	-0.754	0.000	0.000	0.000	0.000
291	B	300	ILE	0	-0.007	-0.002	11.529	-1.767	-1.767	0.000	0.000	0.000	0.000
292	B	301	HIS	0	0.014	0.006	9.339	0.454	0.454	0.000	0.000	0.000	0.000
293	B	302	ALA	0	-0.023	-0.015	11.497	-0.824	-0.824	0.000	0.000	0.000	0.000
294	B	303	MET	0	-0.013	-0.022	6.171	-1.414	-1.414	0.000	0.000	0.000	0.000
295	B	304	ASP	-1	-0.825	-0.864	10.118	-18.422	-18.422	0.000	0.000	0.000	0.000
296	B	305	ILE	0	-0.010	-0.007	5.486	-0.408	-0.408	0.000	0.000	0.000	0.000
297	B	306	PRO	0	0.017	0.004	6.126	1.260	1.260	0.000	0.000	0.000	0.000
298	B	307	PRO	0	-0.003	0.023	7.956	-1.700	-1.700	0.000	0.000	0.000	0.000
299	B	308	PRO	0	-0.026	-0.031	7.473	0.173	0.173	0.000	0.000	0.000	0.000
300	B	309	THR	0	-0.008	-0.009	4.398	1.335	1.446	-0.001	-0.003	-0.108	0.000
301	B	310	GLY	0	0.021	0.015	7.588	-0.469	-0.469	0.000	0.000	0.000	0.000
302	B	311	PRO	0	0.012	-0.023	10.042	1.213	1.213	0.000	0.000	0.000	0.000
303	B	312	THR	0	-0.057	-0.027	8.293	0.692	0.692	0.000	0.000	0.000	0.000
304	B	313	TRP	0	0.021	0.011	10.137	-0.582	-0.582	0.000	0.000	0.000	0.000
305	B	314	ALA	0	-0.009	0.011	6.054	-1.785	-1.785	0.000	0.000	0.000	0.000
306	B	315	LEU	0	-0.023	-0.015	8.121	2.664	2.664	0.000	0.000	0.000	0.000
307	B	316	GLY	0	0.059	0.024	7.116	-2.065	-2.065	0.000	0.000	0.000	0.000
308	B	317	ALA	0	0.039	-0.002	7.531	3.713	3.713	0.000	0.000	0.000	0.000
309	B	318	THR	0	-0.076	-0.054	9.429	2.161	2.161	0.000	0.000	0.000	0.000
310	B	319	PHE	0	-0.012	0.002	11.478	2.043	2.043	0.000	0.000	0.000	0.000
311	B	320	ILE	0	-0.010	-0.004	8.649	1.501	1.501	0.000	0.000	0.000	0.000
312	B	321	ARG	1	0.885	0.964	9.473	24.328	24.328	0.000	0.000	0.000	0.000
313	B	322	LYS	1	0.803	0.918	14.954	16.390	16.390	0.000	0.000	0.000	0.000
314	B	323	PHE	0	-0.034	-0.030	15.901	1.549	1.549	0.000	0.000	0.000	0.000
315	B	324	TYR	0	0.107	0.069	15.176	-1.736	-1.736	0.000	0.000	0.000	0.000
316	B	325	THR	0	0.006	-0.016	11.662	0.149	0.149	0.000	0.000	0.000	0.000
317	B	326	GLU	-1	-0.880	-0.948	14.610	-17.091	-17.091	0.000	0.000	0.000	0.000
318	B	327	PHE	0	0.004	0.008	9.102	0.045	0.045	0.000	0.000	0.000	0.000
319	B	328	ASP	-1	-0.756	-0.897	14.158	-15.698	-15.698	0.000	0.000	0.000	0.000
320	B	329	ARG	1	0.942	0.960	12.350	20.653	20.653	0.000	0.000	0.000	0.000
321	B	330	ARG	1	0.939	0.998	16.682	13.773	13.773	0.000	0.000	0.000	0.000
322	B	331	ASN	0	-0.083	-0.066	20.125	1.022	1.022	0.000	0.000	0.000	0.000
323	B	332	ASN	0	-0.020	0.002	15.457	-0.755	-0.755	0.000	0.000	0.000	0.000
324	B	333	ARG	1	0.897	0.965	17.163	15.397	15.397	0.000	0.000	0.000	0.000
325	B	334	ILE	0	0.018	0.003	11.529	-0.880	-0.880	0.000	0.000	0.000	0.000
326	B	335	GLY	0	-0.016	-0.009	15.687	0.947	0.947	0.000	0.000	0.000	0.000
327	B	336	PHE	0	0.019	0.013	12.948	-1.297	-1.297	0.000	0.000	0.000	0.000
328	B	337	ALA	0	0.030	0.004	18.050	1.119	1.119	0.000	0.000	0.000	0.000
329	B	338	LEU	0	-0.029	0.001	19.476	-1.003	-1.003	0.000	0.000	0.000	0.000
330	B	339	ALA	0	0.021	0.019	18.298	0.347	0.347	0.000	0.000	0.000	0.000
331	B	340	ARG	0	-0.037	-0.004	20.442	-1.351	-1.351	0.000	0.000	0.000	0.000

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