FMO DATABASE

FMODB ID: 1JL2Z

Calculation Name: 3VYD-A-Xray77

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
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5203335.389983
FMO2-HF: Nuclear repulsion	5072288.779216
FMO2-HF: Total energy	-131046.610767
FMO2-MP2: Total energy	-131425.037995

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.
-129.018	-105.512	86.107	-31.488	-78.126	0.136

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.
-129.018	-105.512	86.107	-31.488	-78.126	-0.136

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 : 0 / q_Mulliken : -0.133 / q_NPA : -0.058

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	0.795	0.888	20.005	1.239	1.239	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.039	0.028	18.706	-0.089	-0.089	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.006	0.007	13.293	0.169	0.169	0.000	0.000	0.000	0.000
4	A	11	ILE	0	-0.004	-0.004	15.679	-0.172	-0.172	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.058	-0.003	10.778	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.008	0.004	12.036	0.221	0.221	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.034	-0.023	10.184	-0.642	-0.642	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.058	0.029	5.051	0.483	0.483	0.000	0.000	0.000	0.000
9	A	16	MET	0	0.012	-0.015	6.637	-0.401	-0.401	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.810	-0.896	8.708	-2.384	-2.384	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.115	-0.050	3.883	-0.884	-0.697	0.000	-0.022	-0.165	0.000
12	A	19	GLN	0	0.039	0.032	2.387	-3.181	-1.710	2.330	-0.990	-2.811	-0.004
13	A	20	TYR	0	0.004	-0.001	5.177	0.905	1.006	-0.001	-0.004	-0.095	0.000
14	A	21	TYR	0	0.013	0.000	7.746	-0.427	-0.427	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.076	0.036	9.454	0.248	0.248	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.973	-0.977	11.439	-0.634	-0.634	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.020	-0.007	11.813	-0.119	-0.119	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.031	-0.009	14.690	0.139	0.139	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.004	-0.004	13.531	-0.066	-0.066	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.029	0.008	18.057	0.087	0.087	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.086	-0.017	21.622	-0.083	-0.083	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.044	-0.003	25.120	0.038	0.038	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.005	-0.002	20.762	0.026	0.026	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.017	0.025	18.508	0.082	0.082	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.028	-0.023	16.854	0.029	0.029	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.020	-0.001	11.663	0.172	0.172	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.014	1.025	10.583	0.048	0.048	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.011	-0.002	7.344	0.430	0.430	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.049	0.026	3.404	-0.977	-0.217	0.027	-0.105	-0.682	0.000
30	A	37	PHE	0	0.002	-0.011	5.478	0.499	0.499	0.000	0.000	0.000	0.000
31	A	38	ASP	-1	-0.665	-0.771	2.532	-16.426	-15.787	8.619	-3.012	-6.246	-0.035
32	A	39	THR	0	-0.027	-0.008	5.310	0.166	0.356	-0.001	-0.013	-0.177	0.000
33	A	40	GLY	0	-0.006	0.000	2.396	0.455	1.749	1.511	-1.267	-1.538	0.002
34	A	41	SER	0	-0.093	-0.104	1.985	-15.411	-12.488	10.733	-5.261	-8.395	-0.047
35	A	42	SER	0	0.008	-0.018	2.976	1.995	0.777	0.101	1.745	-0.629	-0.001
36	A	43	ASN	0	-0.023	-0.007	5.043	0.359	0.529	-0.001	-0.002	-0.168	0.000
37	A	44	VAL	0	0.053	0.031	6.966	-0.551	-0.551	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.051	-0.024	3.268	-0.335	0.338	0.023	-0.100	-0.597	0.001
39	A	46	VAL	0	0.050	0.038	8.267	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.013	0.022	9.025	0.155	0.155	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.026	0.006	11.343	-0.344	-0.344	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.035	0.018	14.975	0.153	0.153	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.917	0.961	17.981	-0.773	-0.773	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.040	-0.001	10.196	0.091	0.091	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.014	0.017	16.428	-0.167	-0.167	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.899	0.919	16.392	-0.962	-0.962	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.007	0.002	17.579	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.047	-0.009	12.031	0.179	0.179	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.011	-0.017	12.332	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.065	0.019	8.203	-0.222	-0.222	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.076	-0.028	12.515	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.049	-0.032	10.660	-0.256	-0.256	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.020	0.036	6.741	0.380	0.380	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.849	0.934	11.904	-0.193	-0.193	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.053	-0.033	13.193	0.142	0.142	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.050	-0.020	14.978	-0.149	-0.149	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.845	-0.939	16.742	0.639	0.639	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.020	-0.015	20.329	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.083	-0.036	21.810	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.915	-0.942	23.532	0.270	0.270	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.089	-0.056	22.400	-0.076	-0.076	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.067	-0.040	24.545	0.008	0.008	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.071	-0.071	23.577	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.019	0.001	20.218	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.873	0.935	21.906	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.028	0.018	20.762	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.856	0.909	16.748	-0.354	-0.354	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.026	0.016	17.552	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	77	THR	0	-0.032	0.000	13.587	0.030	0.030	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.856	-0.930	13.354	1.405	1.405	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.063	-0.032	7.028	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.028	-0.019	6.612	0.124	0.124	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.034	-0.001	3.480	-0.950	-0.334	0.028	-0.123	-0.521	0.000
74	A	82	ARG	1	0.943	0.972	2.795	-4.192	-3.462	0.091	-0.208	-0.613	0.000
75	A	83	TYR	0	0.082	0.037	1.919	-13.569	-6.829	15.057	-6.390	-15.407	0.006
76	A	84	SER	0	-0.003	-0.011	1.776	-10.535	-15.899	11.470	-1.061	-5.046	0.030
77	A	85	THR	0	0.026	0.007	2.331	-11.140	-9.559	3.491	-1.598	-3.474	0.005
78	A	86	GLY	0	-0.011	0.001	4.391	0.048	0.461	0.001	-0.050	-0.364	0.000
79	A	87	THR	0	-0.044	-0.029	5.245	0.266	0.429	-0.001	-0.005	-0.157	0.000
80	A	88	VAL	0	0.015	0.025	5.613	-0.307	-0.307	0.000	0.000	0.000	0.000
81	A	89	SER	0	0.015	-0.012	8.109	-0.348	-0.348	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.060	0.047	10.574	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.017	0.016	13.159	-0.091	-0.091	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.027	-0.009	10.367	-0.063	-0.063	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.036	-0.036	14.016	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.022	0.002	16.092	-0.098	-0.098	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.681	-0.792	18.608	0.055	0.055	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.027	-0.017	19.953	-0.083	-0.083	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.043	0.016	14.265	0.041	0.041	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.058	-0.013	18.003	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.065	0.017	14.156	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.062	0.029	16.703	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.041	-0.023	18.715	0.029	0.029	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.022	0.007	19.628	0.083	0.083	0.000	0.000	0.000	0.000
95	A	103	THR	0	-0.012	-0.017	19.985	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.036	0.027	17.822	0.015	0.015	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.052	-0.016	19.772	0.074	0.074	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.000	-0.010	12.789	-0.167	-0.167	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.030	-0.001	13.630	0.159	0.159	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.019	-0.013	11.810	-0.191	-0.191	0.000	0.000	0.000	0.000
101	A	109	GLY	0	-0.002	-0.016	10.738	0.086	0.086	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.765	-0.874	11.720	0.758	0.758	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.017	-0.010	8.451	0.087	0.087	0.000	0.000	0.000	0.000
104	A	112	THR	0	0.004	-0.036	11.794	-0.196	-0.196	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.942	-0.973	12.468	2.574	2.574	0.000	0.000	0.000	0.000
106	A	114	MET	0	-0.004	-0.001	6.079	0.463	0.463	0.000	0.000	0.000	0.000
107	A	115	PRO	0	0.006	0.000	7.841	-0.685	-0.685	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.002	0.010	7.195	0.653	0.653	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.006	0.024	6.857	0.154	0.154	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.052	-0.007	2.741	-2.808	-1.925	2.676	-0.853	-2.705	0.006
111	A	119	PHE	0	0.076	0.015	2.905	-5.198	-2.424	2.297	-1.087	-3.985	-0.003
112	A	120	MET	0	-0.019	0.008	4.459	-1.465	-1.394	0.003	0.050	-0.124	0.000
113	A	121	LEU	0	-0.099	-0.063	3.171	-0.979	-0.392	0.029	-0.083	-0.532	0.000
114	A	122	ALA	0	-0.060	-0.005	2.766	-4.859	-2.630	0.520	-0.864	-1.885	-0.003
115	A	123	GLU	-1	-0.919	-0.968	3.534	-0.369	-0.150	0.037	0.029	-0.285	0.000
116	A	124	PHE	0	-0.078	-0.029	2.487	-4.949	-1.403	2.324	-1.146	-4.724	-0.001
117	A	125	ASP	-1	-0.781	-0.913	7.405	1.153	1.153	0.000	0.000	0.000	0.000
118	A	126	GLY	0	0.003	-0.017	6.230	0.908	0.908	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.065	-0.018	2.732	-2.046	-0.947	0.826	-0.285	-1.640	0.000
120	A	128	VAL	0	0.007	0.000	5.323	0.724	0.813	-0.001	-0.006	-0.082	0.000
121	A	129	GLY	0	-0.009	-0.008	6.575	-0.840	-0.840	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.052	-0.029	7.450	0.957	0.957	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.040	0.019	6.678	0.144	0.144	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.033	-0.012	7.708	0.821	0.821	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.031	0.024	7.066	-0.179	-0.179	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.932	-0.979	8.412	-1.388	-1.388	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.019	-0.017	2.969	-0.739	0.105	0.108	-0.230	-0.722	-0.001
128	A	136	ALA	0	-0.005	0.026	3.153	-1.268	-0.221	0.090	-0.511	-0.627	-0.005
129	A	137	ILE	0	-0.001	0.001	2.176	0.222	-0.252	2.325	-0.368	-1.482	-0.002
130	A	138	GLY	0	0.034	0.006	5.465	-0.057	-0.057	0.000	0.000	0.000	0.000
131	A	139	ARG	1	0.868	0.928	8.743	0.383	0.383	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.008	0.002	9.383	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.002	0.004	10.158	-0.139	-0.139	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.045	0.034	8.817	0.142	0.142	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.069	0.026	10.966	0.095	0.095	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.023	0.020	12.810	0.070	0.070	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.819	-0.915	12.722	-1.484	-1.484	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.013	-0.017	15.253	0.175	0.175	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.002	-0.003	16.770	0.086	0.086	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.023	-0.013	17.886	0.101	0.101	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.084	-0.042	18.954	0.102	0.102	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.069	-0.035	21.340	0.073	0.073	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.024	0.003	23.544	0.044	0.044	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.019	-0.017	24.316	0.045	0.045	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.057	-0.019	20.185	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.905	0.964	24.511	0.992	0.992	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.891	-0.951	22.549	-1.096	-1.096	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.880	-0.955	18.615	-1.481	-1.481	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.019	0.018	17.336	-0.112	-0.112	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.005	0.009	10.813	0.169	0.169	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.001	-0.018	14.773	-0.185	-0.185	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.022	-0.013	8.728	0.050	0.050	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.022	0.014	13.641	0.034	0.034	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.041	-0.070	7.104	0.305	0.305	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.055	0.039	13.902	0.097	0.097	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.943	0.969	13.662	1.377	1.377	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.726	-0.867	14.138	-1.593	-1.593	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.088	-0.020	12.221	0.084	0.084	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.798	-0.899	13.195	-0.942	-0.942	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.069	-0.034	15.638	0.162	0.162	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.055	-0.032	17.466	0.135	0.135	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.140	-0.080	19.863	0.121	0.121	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.059	-0.036	18.232	0.043	0.043	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.027	0.003	18.241	0.032	0.032	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.052	0.018	14.610	-0.050	-0.050	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.046	-0.014	14.034	-0.274	-0.274	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.088	-0.067	15.027	0.160	0.160	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.033	0.040	10.711	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.050	-0.012	15.152	0.282	0.282	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.016	-0.009	14.845	-0.114	-0.114	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.020	-0.020	18.459	0.177	0.177	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.007	-0.009	19.635	0.156	0.156	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.027	0.031	19.261	-0.154	-0.154	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.807	-0.895	20.753	-1.100	-1.100	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.008	-0.041	22.580	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.077	-0.035	24.897	0.063	0.063	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.018	-0.008	20.200	0.018	0.018	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.024	0.040	20.702	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.941	-0.968	22.556	-0.907	-0.907	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.025	-0.019	24.366	-0.052	-0.052	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.064	-0.033	25.790	0.006	0.006	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.050	0.030	18.161	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.058	-0.036	20.820	0.205	0.205	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.028	-0.004	19.098	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.012	0.005	16.274	0.146	0.146	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.010	0.003	17.375	-0.131	-0.131	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.018	-0.007	12.277	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.062	-0.021	14.001	0.204	0.204	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.896	0.956	9.963	2.088	2.088	0.000	0.000	0.000	0.000
190	A	198	THR	0	0.051	0.024	13.252	-0.268	-0.268	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.030	0.005	10.190	0.157	0.157	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.022	-0.033	6.463	-0.336	-0.336	0.000	0.000	0.000	0.000
193	A	201	TRP	0	0.015	0.031	7.752	0.771	0.771	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.027	-0.020	8.718	-0.368	-0.368	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.022	0.004	10.551	0.401	0.401	0.000	0.000	0.000	0.000
196	A	204	GLN	0	-0.010	-0.022	14.034	0.006	0.006	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.038	-0.002	14.548	-0.146	-0.146	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.866	0.930	17.267	1.047	1.047	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.100	0.035	20.171	0.095	0.095	0.000	0.000	0.000	0.000
200	A	208	VAL	0	0.007	0.015	17.097	-0.134	-0.134	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.014	0.006	20.147	0.087	0.087	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.025	0.011	21.096	-0.074	-0.074	0.000	0.000	0.000	0.000
203	A	211	GLY	0	0.016	0.015	23.559	0.077	0.077	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.067	-0.028	26.741	-0.018	-0.018	0.000	0.000	0.000	0.000
205	A	213	SER	0	0.010	-0.022	28.540	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.009	-0.024	25.384	-0.026	-0.026	0.000	0.000	0.000	0.000
207	A	215	LEU	0	-0.034	0.002	23.193	0.015	0.015	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.004	0.020	18.946	0.046	0.046	0.000	0.000	0.000	0.000
209	A	217	CYS	0	-0.119	-0.039	18.885	-0.137	-0.137	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.833	-0.908	20.997	-0.437	-0.437	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.997	-0.972	22.975	-0.342	-0.342	0.000	0.000	0.000	0.000
212	A	220	GLY	0	0.032	0.003	20.717	-0.049	-0.049	0.000	0.000	0.000	0.000
213	A	221	CYS	0	-0.099	-0.050	15.639	0.060	0.060	0.000	0.000	0.000	0.000
214	A	222	LEU	0	0.008	0.008	12.166	-0.124	-0.124	0.000	0.000	0.000	0.000
215	A	223	ALA	0	0.061	0.025	11.125	0.074	0.074	0.000	0.000	0.000	0.000
216	A	224	LEU	0	-0.035	-0.030	4.839	0.218	0.218	0.000	0.000	0.000	0.000
217	A	225	VAL	0	-0.001	0.014	7.593	-0.059	-0.059	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.824	-0.916	1.882	-28.330	-34.512	15.879	-4.854	-4.843	-0.050
219	A	227	THR	0	0.010	-0.011	4.590	-0.421	-0.203	-0.001	-0.017	-0.200	0.000
220	A	228	GLY	0	0.039	0.067	2.509	1.901	2.451	0.717	-0.097	-1.170	0.000
221	A	229	ALA	0	-0.039	-0.006	2.358	-10.301	-7.439	4.742	-2.419	-5.184	-0.032
222	A	230	SER	0	-0.021	-0.027	3.261	0.472	1.464	0.059	-0.280	-0.770	-0.002
223	A	231	TYR	0	-0.039	-0.018	5.581	1.046	1.046	0.000	0.000	0.000	0.000
224	A	232	ILE	0	-0.021	0.011	7.668	-0.762	-0.762	0.000	0.000	0.000	0.000
225	A	233	SER	0	0.020	0.002	7.626	0.338	0.338	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.042	0.028	9.551	-0.335	-0.335	0.000	0.000	0.000	0.000
227	A	235	SER	0	0.034	0.025	12.000	0.310	0.310	0.000	0.000	0.000	0.000
228	A	236	THR	0	0.013	-0.055	13.564	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	237	SER	0	0.004	0.005	15.675	-0.155	-0.155	0.000	0.000	0.000	0.000
230	A	238	SER	0	-0.035	-0.034	15.870	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	239	ILE	0	-0.006	0.003	13.575	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.946	-0.970	16.998	0.448	0.448	0.000	0.000	0.000	0.000
233	A	241	LYS	1	0.917	0.966	20.129	0.010	0.010	0.000	0.000	0.000	0.000
234	A	242	LEU	0	0.005	0.009	16.824	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.018	-0.012	16.014	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.943	-0.964	20.760	-0.070	-0.070	0.000	0.000	0.000	0.000
237	A	245	ALA	0	0.007	0.015	23.978	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.059	-0.035	20.049	-0.055	-0.055	0.000	0.000	0.000	0.000
239	A	247	GLY	0	-0.040	-0.008	23.872	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	248	ALA	0	-0.008	0.006	19.597	0.025	0.025	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.919	0.954	20.838	-0.196	-0.196	0.000	0.000	0.000	0.000
242	A	250	LYS	1	0.985	0.984	17.185	-0.923	-0.923	0.000	0.000	0.000	0.000
243	A	251	ARG	1	0.761	0.893	14.365	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	252	LEU	0	-0.057	-0.034	14.338	0.005	0.005	0.000	0.000	0.000	0.000
245	A	253	PHE	0	0.038	0.008	10.425	0.234	0.234	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.792	-0.884	11.117	0.106	0.106	0.000	0.000	0.000	0.000
247	A	255	TYR	0	0.062	0.022	12.954	0.174	0.174	0.000	0.000	0.000	0.000
248	A	256	VAL	0	-0.024	-0.012	15.207	-0.123	-0.123	0.000	0.000	0.000	0.000
249	A	257	VAL	0	0.074	0.039	17.752	0.048	0.048	0.000	0.000	0.000	0.000
250	A	258	LYS	1	0.883	0.954	20.782	0.039	0.039	0.000	0.000	0.000	0.000
251	A	296	CYS	0	0.046	0.032	17.152	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	260	ASN	0	0.000	0.009	22.330	-0.023	-0.023	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.899	-0.973	24.421	-0.219	-0.219	0.000	0.000	0.000	0.000
254	A	262	GLY	0	0.040	0.053	21.652	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	263	PRO	0	0.009	-0.014	22.272	-0.039	-0.039	0.000	0.000	0.000	0.000
256	A	264	THR	0	-0.113	-0.064	24.491	0.007	0.007	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.023	0.007	20.352	0.019	0.019	0.000	0.000	0.000	0.000
258	A	266	PRO	0	-0.009	0.003	24.136	-0.034	-0.034	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.860	-0.944	23.400	-0.854	-0.854	0.000	0.000	0.000	0.000
260	A	268	ILE	0	-0.035	-0.019	18.038	0.070	0.070	0.000	0.000	0.000	0.000
261	A	269	SER	0	0.012	0.030	19.997	-0.143	-0.143	0.000	0.000	0.000	0.000
262	A	270	PHE	0	0.047	0.022	14.877	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	271	HIS	0	0.027	0.009	18.399	-0.067	-0.067	0.000	0.000	0.000	0.000
264	A	272	LEU	0	0.000	-0.007	14.918	-0.026	-0.026	0.000	0.000	0.000	0.000
265	A	273	GLY	0	-0.008	-0.015	18.749	0.023	0.023	0.000	0.000	0.000	0.000
266	A	274	GLY	0	-0.045	-0.022	21.321	0.037	0.037	0.000	0.000	0.000	0.000
267	A	275	LYS	1	0.910	0.960	21.908	1.048	1.048	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.851	-0.938	21.756	-1.025	-1.025	0.000	0.000	0.000	0.000
269	A	277	TYR	0	-0.037	-0.012	17.981	0.005	0.005	0.000	0.000	0.000	0.000
270	A	278	THR	0	-0.002	-0.027	19.262	-0.047	-0.047	0.000	0.000	0.000	0.000
271	A	279	LEU	0	-0.080	-0.038	15.438	-0.082	-0.082	0.000	0.000	0.000	0.000
272	A	280	THR	0	0.026	0.004	20.196	0.119	0.119	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.094	0.049	19.939	-0.126	-0.126	0.000	0.000	0.000	0.000
274	A	282	ALA	0	-0.053	-0.031	18.769	-0.059	-0.059	0.000	0.000	0.000	0.000
275	A	283	ASP	-1	-0.822	-0.913	17.407	-1.496	-1.496	0.000	0.000	0.000	0.000
276	A	284	TYR	0	-0.030	-0.028	14.596	-0.214	-0.214	0.000	0.000	0.000	0.000
277	A	285	VAL	0	-0.065	-0.025	14.586	0.037	0.037	0.000	0.000	0.000	0.000
278	A	286	PHE	0	0.018	0.025	9.024	-0.087	-0.087	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.042	-0.035	14.837	0.136	0.136	0.000	0.000	0.000	0.000
280	A	288	GLU	-1	-0.871	-0.933	13.692	-0.932	-0.932	0.000	0.000	0.000	0.000
281	A	289	SER	0	-0.071	-0.069	18.534	0.115	0.115	0.000	0.000	0.000	0.000
282	A	290	TYR	0	0.062	0.035	21.936	-0.021	-0.021	0.000	0.000	0.000	0.000
283	A	291	SER	0	-0.047	-0.015	24.680	0.042	0.042	0.000	0.000	0.000	0.000
284	A	292	SER	0	0.122	0.051	25.047	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	293	LYS	1	0.815	0.899	26.462	0.073	0.073	0.000	0.000	0.000	0.000
286	A	294	LYS	1	0.984	0.981	21.341	0.205	0.205	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.031	0.001	18.990	-0.013	-0.013	0.000	0.000	0.000	0.000
288	A	297	THR	0	0.019	0.008	11.358	0.048	0.048	0.000	0.000	0.000	0.000
289	A	298	LEU	0	0.043	0.009	13.982	-0.127	-0.127	0.000	0.000	0.000	0.000
290	A	299	ALA	0	0.013	0.021	10.469	0.012	0.012	0.000	0.000	0.000	0.000
291	A	300	ILE	0	-0.010	-0.020	11.373	-0.450	-0.450	0.000	0.000	0.000	0.000
292	A	301	HIS	0	0.032	0.022	8.106	0.097	0.097	0.000	0.000	0.000	0.000
293	A	302	ALA	0	-0.015	-0.013	11.580	-0.205	-0.205	0.000	0.000	0.000	0.000
294	A	303	MET	0	-0.024	-0.029	6.383	0.934	0.934	0.000	0.000	0.000	0.000
295	A	304	ASP	-1	-0.826	-0.862	10.003	0.554	0.554	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.025	0.000	5.095	0.934	0.934	0.000	0.000	0.000	0.000
297	A	306	PRO	0	0.045	0.016	5.965	-0.746	-0.746	0.000	0.000	0.000	0.000
298	A	307	PRO	0	0.014	0.045	7.983	-0.386	-0.386	0.000	0.000	0.000	0.000
299	A	308	PRO	0	-0.015	-0.032	7.668	0.339	0.339	0.000	0.000	0.000	0.000
300	A	309	THR	0	-0.038	-0.022	4.769	-0.262	-0.179	-0.001	-0.001	-0.081	0.000
301	A	310	GLY	0	0.001	0.008	7.791	-0.233	-0.233	0.000	0.000	0.000	0.000
302	A	311	PRO	0	0.000	-0.030	9.731	0.067	0.067	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.048	-0.042	8.183	-0.287	-0.287	0.000	0.000	0.000	0.000
304	A	313	TRP	0	0.038	0.020	9.708	0.241	0.241	0.000	0.000	0.000	0.000
305	A	314	ALA	0	-0.007	0.010	5.807	-0.338	-0.338	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.018	-0.015	7.852	0.532	0.532	0.000	0.000	0.000	0.000
307	A	316	GLY	0	0.103	0.059	6.827	-0.850	-0.850	0.000	0.000	0.000	0.000
308	A	317	ALA	0	-0.012	-0.029	7.276	1.179	1.179	0.000	0.000	0.000	0.000
309	A	318	THR	0	-0.049	-0.034	9.265	0.450	0.450	0.000	0.000	0.000	0.000
310	A	319	PHE	0	-0.013	0.001	11.254	0.468	0.468	0.000	0.000	0.000	0.000
311	A	320	ILE	0	-0.003	-0.008	8.478	0.270	0.270	0.000	0.000	0.000	0.000
312	A	321	ARG	1	0.877	0.956	9.334	3.344	3.344	0.000	0.000	0.000	0.000
313	A	322	LYS	1	0.857	0.963	14.692	1.690	1.690	0.000	0.000	0.000	0.000
314	A	323	PHE	0	-0.049	-0.027	15.586	0.330	0.330	0.000	0.000	0.000	0.000
315	A	324	TYR	0	0.109	0.061	15.013	-0.310	-0.310	0.000	0.000	0.000	0.000
316	A	325	THR	0	-0.003	-0.011	11.320	0.025	0.025	0.000	0.000	0.000	0.000
317	A	326	GLU	-1	-0.911	-0.950	14.391	-1.722	-1.722	0.000	0.000	0.000	0.000
318	A	327	PHE	0	-0.015	-0.024	9.173	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	328	ASP	-1	-0.801	-0.941	14.040	-1.307	-1.307	0.000	0.000	0.000	0.000
320	A	329	ARG	1	0.888	0.944	12.470	1.760	1.760	0.000	0.000	0.000	0.000
321	A	330	ARG	1	0.917	0.984	17.054	1.076	1.076	0.000	0.000	0.000	0.000
322	A	331	ASN	0	-0.058	-0.032	20.245	0.138	0.138	0.000	0.000	0.000	0.000
323	A	332	ASN	0	-0.036	-0.005	16.266	-0.063	-0.063	0.000	0.000	0.000	0.000
324	A	333	ARG	1	0.912	0.953	16.879	1.395	1.395	0.000	0.000	0.000	0.000
325	A	334	ILE	0	0.024	0.014	11.209	-0.126	-0.126	0.000	0.000	0.000	0.000
326	A	335	GLY	0	-0.024	-0.005	15.355	0.188	0.188	0.000	0.000	0.000	0.000
327	A	336	PHE	0	-0.015	-0.012	12.412	-0.189	-0.189	0.000	0.000	0.000	0.000
328	A	337	ALA	0	0.010	-0.002	17.628	0.193	0.193	0.000	0.000	0.000	0.000
329	A	338	LEU	0	-0.025	-0.007	19.083	-0.150	-0.150	0.000	0.000	0.000	0.000
330	A	339	ALA	0	0.001	-0.008	18.115	0.063	0.063	0.000	0.000	0.000	0.000
331	A	340	ARG	0	-0.004	0.002	20.267	-0.285	-0.285	0.000	0.000	0.000	0.000

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