FMO DATABASE

FMODB ID: 1JLJZ

Calculation Name: 3VYD-A-Xray87

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: A

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	-5201189.201429
FMO2-HF: Nuclear repulsion	5070142.373144
FMO2-HF: Total energy	-131046.828286
FMO2-MP2: Total energy	-131425.202285

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.
-396.707	-367.732	92.980	-40.260	-81.697	0.297

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

Summations of interaction energy for fragment #332(A: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.
-396.707	-367.732	92.98	-40.26	-81.697	-0.297

Interaction energy analysis for fragmet #332(A:402:VYD )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.702 / q_NPA : 0.847

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	A	8	SER	1	0.798	0.890	20.011	15.730	15.730	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.039	0.028	18.713	-0.599	-0.599	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.006	0.007	13.298	0.754	0.754	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.000	-0.002	15.684	-0.730	-0.730	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.056	-0.002	10.770	-0.697	-0.697	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.002	-0.003	12.027	1.726	1.726	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.018	-0.015	10.183	-3.068	-3.068	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.072	0.042	5.051	1.691	1.691	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.000	-0.021	6.637	-1.265	-1.265	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.793	-0.887	8.707	-20.880	-20.880	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.118	-0.051	3.882	-2.674	-2.491	0.000	-0.022	-0.160	0.000
12	A	19	GLN	0	0.035	0.030	2.392	-6.673	-5.164	2.306	-0.992	-2.823	-0.004
13	A	20	TYR	0	0.002	-0.002	5.176	3.125	3.227	-0.001	-0.004	-0.097	0.000
14	A	21	TYR	0	0.014	0.000	7.751	-2.769	-2.769	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.075	0.035	9.457	1.962	1.962	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.974	-0.978	11.442	-17.525	-17.525	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.019	-0.007	11.815	-0.183	-0.183	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.031	-0.009	14.692	0.446	0.446	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.005	-0.004	13.531	-0.345	-0.345	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.033	0.010	18.058	0.413	0.413	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.087	-0.018	21.624	0.050	0.050	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.043	-0.003	25.120	0.332	0.332	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.004	-0.002	20.763	-0.186	-0.186	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.018	0.025	18.509	0.049	0.049	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.029	-0.024	16.854	-0.405	-0.405	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.023	0.001	11.664	0.361	0.361	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.007	1.021	10.582	16.598	16.598	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.005	0.001	7.345	-0.430	-0.430	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.043	0.023	3.406	-0.279	0.485	0.027	-0.105	-0.687	0.000
30	A	37	PHE	0	0.016	-0.002	5.483	-0.219	-0.219	0.000	0.000	0.000	0.000
31	A	38	ASP	-1	-0.679	-0.762	1.863	-144.872	-145.809	17.571	-8.306	-8.328	-0.104
32	A	39	THR	0	-0.004	0.005	4.547	-0.800	-0.539	-0.001	-0.021	-0.239	0.000
33	A	40	GLY	0	-0.018	-0.011	2.425	8.693	9.656	1.628	-1.223	-1.369	-0.004
34	A	41	SER	0	-0.080	-0.096	2.003	-12.334	-8.203	10.641	-5.904	-8.868	-0.056
35	A	42	SER	0	0.015	-0.012	2.972	3.421	2.156	0.118	1.800	-0.652	-0.001
36	A	43	ASN	0	-0.009	0.002	5.043	2.706	2.889	-0.001	-0.002	-0.180	0.000
37	A	44	VAL	0	0.051	0.030	6.967	-2.964	-2.964	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.046	-0.020	3.269	3.047	3.712	0.023	-0.090	-0.598	0.001
39	A	46	VAL	0	0.047	0.035	8.269	-1.564	-1.564	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.010	0.020	9.025	0.709	0.709	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.030	0.009	11.343	0.594	0.594	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.033	0.017	14.975	0.166	0.166	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.923	0.964	17.981	12.571	12.571	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.040	0.000	10.196	-0.444	-0.444	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.015	0.017	16.428	0.433	0.433	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.898	0.919	16.392	11.426	11.426	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.007	0.002	17.579	0.065	0.065	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.047	-0.009	12.031	-0.082	-0.082	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.011	-0.017	12.332	-0.136	-0.136	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.062	0.017	8.203	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.073	-0.027	12.515	0.102	0.102	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.050	-0.032	10.660	0.520	0.520	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.016	0.033	6.741	0.013	0.013	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.849	0.934	11.904	15.064	15.064	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.053	-0.033	13.193	-0.569	-0.569	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.049	-0.019	14.979	0.427	0.427	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.846	-0.940	16.743	-10.979	-10.979	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.015	-0.011	20.329	0.196	0.196	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.081	-0.034	21.811	0.257	0.257	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.919	-0.944	23.532	-10.092	-10.092	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.091	-0.057	22.401	0.036	0.036	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.068	-0.041	24.546	0.176	0.176	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.074	-0.074	23.577	0.350	0.350	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.021	-0.001	20.218	-0.030	-0.030	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.867	0.931	21.906	11.523	11.523	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.002	0.002	20.763	-0.515	-0.515	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.001	-0.017	16.749	-0.231	-0.231	0.000	0.000	0.000	0.000
68	A	76	GLY	0	-0.004	0.004	17.507	0.481	0.481	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.025	0.004	13.587	0.008	0.008	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.882	-0.945	13.353	-13.770	-13.770	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.061	-0.031	7.028	-0.660	-0.660	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.030	-0.022	6.612	0.669	0.669	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.037	-0.002	3.478	-1.502	-0.888	0.028	-0.118	-0.523	0.000
74	A	82	ARG	1	0.948	0.975	2.795	19.366	20.075	0.089	-0.205	-0.592	0.000
75	A	83	TYR	0	0.071	0.028	1.912	-12.807	-6.432	15.106	-6.209	-15.272	-0.003
76	A	84	SER	0	-0.008	-0.017	1.776	-5.022	-10.924	11.693	-0.983	-4.809	0.024
77	A	85	THR	0	0.023	0.005	2.338	-7.443	-5.904	3.465	-1.557	-3.447	0.004
78	A	86	GLY	0	-0.004	0.005	4.388	3.038	3.450	0.001	-0.049	-0.364	0.000
79	A	87	THR	0	-0.045	-0.031	5.245	-2.289	-2.124	-0.001	-0.005	-0.160	0.000
80	A	88	VAL	0	0.013	0.024	5.613	1.116	1.116	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.016	-0.012	8.110	-0.968	-0.968	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.056	0.044	10.574	0.223	0.223	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.013	0.020	13.159	0.248	0.248	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.019	-0.006	10.368	-0.720	-0.720	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.029	-0.030	14.017	1.215	1.215	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.030	0.007	16.092	-0.945	-0.945	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.685	-0.795	18.608	-12.130	-12.130	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.033	-0.020	19.953	-0.537	-0.537	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.041	0.014	14.267	-0.195	-0.195	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.058	-0.013	18.005	0.163	0.163	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.062	0.015	14.161	-0.681	-0.681	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.058	0.027	16.708	0.202	0.202	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.040	-0.022	18.721	0.533	0.533	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.022	0.007	19.634	0.744	0.744	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.012	-0.017	19.990	-0.703	-0.703	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.033	0.025	17.827	0.378	0.378	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.048	-0.015	19.775	0.059	0.059	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.010	-0.016	12.789	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.006	0.011	13.631	0.773	0.773	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.035	-0.024	11.811	-1.392	-1.392	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.004	-0.011	10.736	1.109	1.109	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.767	-0.876	11.718	-14.406	-14.406	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.023	-0.014	8.446	0.480	0.480	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.010	-0.033	11.795	0.460	0.460	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.942	-0.973	12.468	-12.964	-12.964	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.007	-0.003	6.079	-0.839	-0.839	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.006	0.000	7.841	0.499	0.499	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.000	0.011	7.195	-0.202	-0.202	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.005	0.025	6.856	-0.566	-0.566	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.046	-0.010	2.741	-1.810	-0.971	2.673	-0.824	-2.688	0.006
111	A	119	PHE	0	0.072	0.013	2.904	-5.219	-2.439	2.294	-1.092	-3.982	-0.005
112	A	120	MET	0	-0.013	0.011	4.459	-0.829	-0.765	0.003	0.050	-0.116	0.000
113	A	121	LEU	0	-0.099	-0.063	3.170	0.126	0.706	0.029	-0.083	-0.525	0.000
114	A	122	ALA	0	-0.064	-0.009	2.766	-6.079	-3.839	0.519	-0.865	-1.893	-0.004
115	A	123	GLU	-1	-0.913	-0.965	3.535	-16.802	-16.586	0.037	0.027	-0.280	0.000
116	A	124	PHE	0	-0.086	-0.033	2.486	-4.409	-0.845	2.345	-1.181	-4.728	-0.002
117	A	125	ASP	-1	-0.778	-0.911	7.406	-17.209	-17.209	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.008	-0.013	6.231	0.976	0.976	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.079	-0.026	2.731	-3.998	-2.888	0.823	-0.290	-1.642	-0.001
120	A	128	VAL	0	0.019	0.007	5.324	3.772	3.877	-0.001	-0.006	-0.098	0.000
121	A	129	GLY	0	-0.019	-0.014	6.427	-3.287	-3.287	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.043	-0.024	6.725	5.757	5.757	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.032	0.015	6.681	1.925	1.925	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.028	-0.010	7.712	3.741	3.741	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.039	0.029	7.066	-1.974	-1.974	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.928	-0.977	8.410	-21.546	-21.546	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.029	-0.023	2.967	-1.150	-0.308	0.108	-0.235	-0.716	-0.001
128	A	136	ALA	0	-0.007	0.024	3.150	-4.205	-3.097	0.086	-0.549	-0.645	-0.005
129	A	137	ILE	0	-0.007	-0.002	2.176	2.292	1.877	2.288	-0.366	-1.507	-0.003
130	A	138	GLY	0	0.044	0.011	5.464	0.508	0.508	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.869	0.930	8.742	18.899	18.899	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.022	0.011	9.383	0.637	0.637	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.004	0.002	10.159	-1.215	-1.215	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.038	0.030	8.819	0.099	0.099	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.071	0.027	10.970	1.313	1.313	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.017	0.016	12.815	1.043	1.043	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.819	-0.915	12.724	-20.169	-20.169	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.006	-0.013	15.255	1.867	1.867	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.003	-0.003	16.659	0.964	0.964	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.026	-0.015	17.889	1.065	1.065	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.082	-0.041	18.957	0.954	0.954	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.067	-0.033	21.343	0.367	0.367	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.025	0.003	23.547	0.528	0.528	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.018	-0.016	23.972	0.464	0.464	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.058	-0.020	19.464	0.126	0.126	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.906	0.964	23.914	13.094	13.094	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.891	-0.951	22.369	-13.703	-13.703	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.878	-0.954	18.618	-17.972	-17.972	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.018	0.018	17.160	-0.833	-0.833	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.006	0.009	10.611	0.784	0.784	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.001	-0.018	14.756	-0.965	-0.965	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.026	-0.016	8.726	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.028	0.018	13.656	0.264	0.264	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.044	-0.070	7.109	0.722	0.722	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.061	0.041	13.902	0.515	0.515	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.920	0.944	13.661	15.427	15.427	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.771	-0.884	14.229	-14.256	-14.256	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.075	-0.052	14.030	0.228	0.228	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.818	-0.880	14.932	-14.717	-14.717	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.024	0.014	15.614	0.161	0.161	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.060	-0.038	17.132	0.645	0.645	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.102	-0.060	19.145	0.967	0.967	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.090	-0.057	20.442	0.538	0.538	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.029	-0.023	18.240	0.017	0.017	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.032	0.029	14.611	-0.184	-0.184	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.060	-0.011	14.025	-1.155	-1.155	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.080	-0.061	15.020	0.585	0.585	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.031	0.038	10.705	-0.686	-0.686	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.046	-0.011	15.147	1.403	1.403	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.015	-0.010	14.749	-0.717	-0.717	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.022	-0.019	17.950	1.121	1.121	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.006	-0.009	19.384	1.118	1.118	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.025	0.029	19.170	-0.976	-0.976	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.805	-0.894	20.802	-13.480	-13.480	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.008	-0.041	22.616	-0.280	-0.280	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.075	-0.034	24.899	0.490	0.490	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.017	-0.007	20.205	0.052	0.052	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.026	0.039	20.734	-0.391	-0.391	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.939	-0.967	22.586	-11.789	-11.789	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.025	-0.019	24.387	-0.389	-0.389	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.063	-0.033	25.815	0.092	0.092	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.049	0.029	18.195	-0.268	-0.268	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.056	-0.035	20.843	1.364	1.364	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.027	-0.004	19.122	-0.380	-0.380	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.012	0.005	16.283	0.838	0.838	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.008	0.004	17.398	-0.632	-0.632	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.020	-0.008	12.277	-0.291	-0.291	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.062	-0.021	14.002	1.206	1.206	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.898	0.957	9.963	25.446	25.446	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.052	0.025	13.252	-1.289	-1.289	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.033	0.007	10.190	0.443	0.443	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.026	-0.035	6.463	-2.361	-2.361	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.016	0.031	7.790	3.969	3.969	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.031	-0.023	8.736	-1.429	-1.429	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.025	0.005	10.558	2.366	2.366	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.008	-0.021	14.021	-0.668	-0.668	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.040	-0.003	14.510	-0.190	-0.190	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.868	0.931	17.244	14.330	14.330	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.101	0.035	20.142	0.546	0.546	0.000	0.000	0.000	0.000
200	A	208	VAL	0	0.006	0.014	17.050	-0.650	-0.650	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.015	0.007	20.105	0.413	0.413	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.024	0.010	21.114	-0.472	-0.472	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.015	0.014	23.579	0.568	0.568	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.039	-0.014	26.763	-0.062	-0.062	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.013	-0.036	28.496	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.007	-0.022	25.336	-0.476	-0.476	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.035	0.002	23.207	0.011	0.011	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.004	0.020	18.954	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	217	CYS	0	-0.119	-0.040	18.897	-0.669	-0.669	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.832	-0.907	21.009	-12.875	-12.875	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.995	-0.971	22.988	-12.154	-12.154	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.033	0.003	20.732	0.102	0.102	0.000	0.000	0.000	0.000
213	A	221	CYS	0	-0.100	-0.050	15.653	-0.406	-0.406	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.009	0.009	12.165	0.048	0.048	0.000	0.000	0.000	0.000
215	A	223	ALA	0	0.063	0.026	11.093	-0.431	-0.431	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.041	-0.033	4.853	1.156	1.156	0.000	0.000	0.000	0.000
217	A	225	VAL	0	0.009	0.020	7.573	-0.267	-0.267	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.808	-0.905	1.837	-137.755	-137.820	13.877	-7.585	-6.228	-0.096
219	A	227	THR	0	0.026	-0.001	4.603	-1.495	-1.243	-0.001	-0.015	-0.236	0.000
220	A	228	GLY	0	0.036	0.063	2.542	9.069	9.732	0.661	-0.171	-1.154	-0.001
221	A	229	ALA	0	-0.057	-0.021	2.365	-12.916	-9.369	4.489	-2.789	-5.248	-0.039
222	A	230	SER	0	-0.011	-0.019	3.261	5.459	6.455	0.059	-0.290	-0.766	-0.003
223	A	231	TYR	0	-0.034	-0.014	5.581	3.542	3.542	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.022	0.011	7.694	-3.854	-3.854	0.000	0.000	0.000	0.000
225	A	233	SER	0	0.016	0.000	7.634	-0.105	-0.105	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.044	0.029	9.564	-0.568	-0.568	0.000	0.000	0.000	0.000
227	A	235	SER	0	0.034	0.025	12.002	0.084	0.084	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.014	-0.054	13.568	0.238	0.238	0.000	0.000	0.000	0.000
229	A	237	SER	0	0.006	0.006	15.675	0.661	0.661	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.034	-0.034	15.877	0.964	0.964	0.000	0.000	0.000	0.000
231	A	239	ILE	0	-0.007	0.002	13.583	0.486	0.486	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.945	-0.970	17.005	-13.592	-13.592	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.919	0.966	20.133	14.410	14.410	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.005	0.009	16.840	0.372	0.372	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.018	-0.012	16.015	0.672	0.672	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.942	-0.964	20.772	-10.683	-10.683	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.006	0.014	23.989	0.461	0.461	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.058	-0.034	20.049	0.058	0.058	0.000	0.000	0.000	0.000
239	A	247	GLY	0	-0.038	-0.007	23.872	0.172	0.172	0.000	0.000	0.000	0.000
240	A	248	ALA	0	-0.008	0.006	19.597	0.126	0.126	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.920	0.955	20.838	11.859	11.859	0.000	0.000	0.000	0.000
242	A	250	LYS	1	0.984	0.984	17.189	14.105	14.105	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.763	0.894	14.366	15.086	15.086	0.000	0.000	0.000	0.000
244	A	252	LEU	0	-0.055	-0.033	14.338	-0.175	-0.175	0.000	0.000	0.000	0.000
245	A	253	PHE	0	0.037	0.008	10.426	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.795	-0.886	11.117	-18.057	-18.057	0.000	0.000	0.000	0.000
247	A	255	TYR	0	0.062	0.022	12.954	1.607	1.607	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.024	-0.012	15.207	-0.268	-0.268	0.000	0.000	0.000	0.000
249	A	257	VAL	0	0.074	0.039	17.753	0.281	0.281	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.883	0.954	20.782	9.997	9.997	0.000	0.000	0.000	0.000
251	A	296	CYS	0	0.046	0.032	17.151	-0.070	-0.070	0.000	0.000	0.000	0.000
252	A	260	ASN	0	0.003	0.011	22.329	-0.097	-0.097	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.899	-0.973	24.421	-10.716	-10.716	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.039	0.053	21.652	-0.114	-0.114	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.010	-0.013	22.272	-0.216	-0.216	0.000	0.000	0.000	0.000
256	A	264	THR	0	-0.112	-0.063	24.491	0.185	0.185	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.025	0.006	20.352	0.114	0.114	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.008	0.004	24.136	0.054	0.054	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.859	-0.944	23.400	-13.243	-13.243	0.000	0.000	0.000	0.000
260	A	268	ILE	0	-0.036	-0.019	18.061	0.147	0.147	0.000	0.000	0.000	0.000
261	A	269	SER	0	0.013	0.031	19.964	-0.573	-0.573	0.000	0.000	0.000	0.000
262	A	270	PHE	0	0.045	0.020	14.833	-0.651	-0.651	0.000	0.000	0.000	0.000
263	A	271	HIS	0	0.029	0.010	18.370	0.123	0.123	0.000	0.000	0.000	0.000
264	A	272	LEU	0	-0.002	-0.008	14.911	-0.459	-0.459	0.000	0.000	0.000	0.000
265	A	273	GLY	0	-0.008	-0.015	18.739	0.389	0.389	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.043	-0.021	21.320	0.433	0.433	0.000	0.000	0.000	0.000
267	A	275	LYS	1	0.911	0.961	21.909	13.412	13.412	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.850	-0.938	21.746	-14.849	-14.849	0.000	0.000	0.000	0.000
269	A	277	TYR	0	-0.037	-0.013	17.968	0.313	0.313	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.001	-0.027	19.240	-0.505	-0.505	0.000	0.000	0.000	0.000
271	A	279	LEU	0	-0.082	-0.039	15.412	-0.266	-0.266	0.000	0.000	0.000	0.000
272	A	280	THR	0	0.028	0.006	20.169	0.508	0.508	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.094	0.048	19.938	-0.777	-0.777	0.000	0.000	0.000	0.000
274	A	282	ALA	0	-0.050	-0.029	18.769	-0.567	-0.567	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.822	-0.913	17.407	-16.576	-16.576	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.034	-0.030	14.596	-1.364	-1.364	0.000	0.000	0.000	0.000
277	A	285	VAL	0	-0.065	-0.025	14.586	-0.473	-0.473	0.000	0.000	0.000	0.000
278	A	286	PHE	0	0.016	0.023	9.024	-0.362	-0.362	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.042	-0.036	14.837	0.384	0.384	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.869	-0.932	13.691	-15.389	-15.389	0.000	0.000	0.000	0.000
281	A	289	SER	0	-0.064	-0.066	18.534	0.734	0.734	0.000	0.000	0.000	0.000
282	A	290	TYR	0	0.066	0.038	21.935	-0.140	-0.140	0.000	0.000	0.000	0.000
283	A	291	SER	0	-0.057	-0.021	24.712	0.301	0.301	0.000	0.000	0.000	0.000
284	A	292	SER	0	0.124	0.052	25.047	-0.259	-0.259	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.817	0.901	26.462	8.325	8.325	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.980	0.979	21.342	10.348	10.348	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.029	0.002	18.991	0.159	0.159	0.000	0.000	0.000	0.000
288	A	297	THR	0	0.018	0.008	11.357	-0.175	-0.175	0.000	0.000	0.000	0.000
289	A	298	LEU	0	0.045	0.011	13.982	0.071	0.071	0.000	0.000	0.000	0.000
290	A	299	ALA	0	0.013	0.021	10.469	-0.989	-0.989	0.000	0.000	0.000	0.000
291	A	300	ILE	0	-0.010	-0.021	11.373	-2.029	-2.029	0.000	0.000	0.000	0.000
292	A	301	HIS	0	0.030	0.021	8.107	1.685	1.685	0.000	0.000	0.000	0.000
293	A	302	ALA	0	-0.011	-0.010	11.589	-0.182	-0.182	0.000	0.000	0.000	0.000
294	A	303	MET	0	-0.027	-0.031	6.387	-1.735	-1.735	0.000	0.000	0.000	0.000
295	A	304	ASP	-1	-0.822	-0.859	10.005	-19.861	-19.861	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.034	-0.004	5.094	-0.204	-0.204	0.000	0.000	0.000	0.000
297	A	306	PRO	0	0.048	0.018	5.963	1.332	1.332	0.000	0.000	0.000	0.000
298	A	307	PRO	0	0.016	0.047	7.981	-1.987	-1.987	0.000	0.000	0.000	0.000
299	A	308	PRO	0	-0.011	-0.029	7.668	0.096	0.096	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.042	-0.024	4.791	1.139	1.217	-0.001	-0.001	-0.077	0.000
301	A	310	GLY	0	-0.001	0.006	7.789	-0.317	-0.317	0.000	0.000	0.000	0.000
302	A	311	PRO	0	0.006	-0.027	9.731	1.313	1.313	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.048	-0.042	8.195	0.471	0.471	0.000	0.000	0.000	0.000
304	A	313	TRP	0	0.041	0.022	9.718	-1.327	-1.327	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.016	0.005	5.758	-2.043	-2.043	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.011	-0.010	7.830	2.859	2.859	0.000	0.000	0.000	0.000
307	A	316	GLY	0	0.093	0.053	6.810	-3.625	-3.625	0.000	0.000	0.000	0.000
308	A	317	ALA	0	-0.011	-0.029	7.258	5.039	5.039	0.000	0.000	0.000	0.000
309	A	318	THR	0	-0.044	-0.031	9.247	2.122	2.122	0.000	0.000	0.000	0.000
310	A	319	PHE	0	-0.010	0.002	11.242	2.232	2.232	0.000	0.000	0.000	0.000
311	A	320	ILE	0	-0.005	-0.010	8.478	1.472	1.472	0.000	0.000	0.000	0.000
312	A	321	ARG	1	0.878	0.957	9.336	25.518	25.518	0.000	0.000	0.000	0.000
313	A	322	LYS	1	0.860	0.965	14.681	17.322	17.322	0.000	0.000	0.000	0.000
314	A	323	PHE	0	-0.048	-0.026	15.594	1.865	1.865	0.000	0.000	0.000	0.000
315	A	324	TYR	0	0.109	0.062	15.030	-1.736	-1.736	0.000	0.000	0.000	0.000
316	A	325	THR	0	-0.006	-0.013	11.351	0.018	0.018	0.000	0.000	0.000	0.000
317	A	326	GLU	-1	-0.909	-0.948	14.435	-17.652	-17.652	0.000	0.000	0.000	0.000
318	A	327	PHE	0	-0.021	-0.028	9.215	-0.639	-0.639	0.000	0.000	0.000	0.000
319	A	328	ASP	-1	-0.798	-0.940	14.091	-15.831	-15.831	0.000	0.000	0.000	0.000
320	A	329	ARG	1	0.887	0.942	12.472	20.738	20.738	0.000	0.000	0.000	0.000
321	A	330	ARG	1	0.920	0.986	17.054	14.048	14.048	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.056	-0.031	20.294	0.789	0.789	0.000	0.000	0.000	0.000
323	A	332	ASN	0	-0.036	-0.005	16.266	-0.519	-0.519	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.913	0.953	16.909	15.820	15.820	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.021	0.012	11.235	-0.795	-0.795	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.022	-0.004	15.387	1.070	1.070	0.000	0.000	0.000	0.000
327	A	336	PHE	0	-0.019	-0.013	12.420	-1.183	-1.183	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.012	0.000	17.649	1.154	1.154	0.000	0.000	0.000	0.000
329	A	338	LEU	0	-0.025	-0.007	19.100	-0.951	-0.951	0.000	0.000	0.000	0.000
330	A	339	ALA	0	-0.001	-0.009	18.114	0.439	0.439	0.000	0.000	0.000	0.000
331	A	340	ARG	0	-0.001	0.004	20.267	-2.046	-2.046	0.000	0.000	0.000	0.000

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