FMO DATABASE

FMODB ID: XVKM1

Calculation Name: 3VYF-A-Xray39

Preferred Name: Renin

Target Type: SINGLE PROTEIN

Ligand Name: (3s,5r)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-n-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

ligand 3-letter code: VYF

PDB ID: 3VYF

Chain ID: A

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20171228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	331
LigandResidueName	VYF
LigandFragmentNumber	331
LigandCharge	VYF=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5231792.203837
FMO2-HF: Nuclear repulsion	5100627.884669
FMO2-HF: Total energy	-131164.319169
FMO2-MP2: Total energy	-131543.159741

3D Structure

Snapshot

Ligand structure

VYF

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.
-392.422	-374.324	122.631	-48.163	-92.564	0.296

Interactive mode: IFIE and PIEDA for fragment #331(A:402:VYF)

Summations of interaction energy for fragment #331(A:402:VYF)

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.
-392.422	-374.324	122.631	-48.163	-92.564	-0.296

Interaction energy analysis for fragmet #331(A:402:VYF)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.704 / q_NPA : 0.849

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	0.794	0.886	19.543	15.831	15.831	0.000	0.000	0.000	0.000
2	A	9	SER	0	0.038	0.028	18.072	-0.325	-0.325	0.000	0.000	0.000	0.000
3	A	10	VAL	0	0.000	0.002	12.940	0.825	0.825	0.000	0.000	0.000	0.000
4	A	11	ILE	0	0.014	0.009	15.182	-0.747	-0.747	0.000	0.000	0.000	0.000
5	A	12	LEU	0	-0.048	-0.024	10.409	-0.673	-0.673	0.000	0.000	0.000	0.000
6	A	13	THR	0	0.013	0.008	11.850	1.684	1.684	0.000	0.000	0.000	0.000
7	A	14	ASN	0	-0.050	-0.020	10.158	-3.074	-3.074	0.000	0.000	0.000	0.000
8	A	15	TYR	0	0.065	0.032	5.169	1.609	1.609	0.000	0.000	0.000	0.000
9	A	16	MET	0	-0.007	-0.023	6.581	-1.188	-1.188	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.806	-0.884	8.807	-19.736	-19.736	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.123	-0.057	4.161	-2.495	-2.339	0.000	-0.015	-0.141	0.000
12	A	19	GLN	0	-0.003	0.012	2.424	-6.700	-4.875	2.014	-0.923	-2.917	-0.004
13	A	20	TYR	0	0.043	0.028	5.018	2.751	2.863	-0.001	-0.007	-0.104	0.000
14	A	21	TYR	0	-0.001	-0.008	7.470	-2.841	-2.841	0.000	0.000	0.000	0.000
15	A	22	GLY	0	0.059	0.032	9.152	1.917	1.917	0.000	0.000	0.000	0.000
16	A	23	GLU	-1	-0.939	-0.966	11.192	-18.537	-18.537	0.000	0.000	0.000	0.000
17	A	24	ILE	0	-0.039	-0.012	11.115	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.021	-0.015	14.350	0.466	0.466	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.018	-0.006	13.317	-0.155	-0.155	0.000	0.000	0.000	0.000
20	A	27	GLY	0	0.041	0.015	17.781	0.400	0.400	0.000	0.000	0.000	0.000
21	A	28	THR	0	-0.114	-0.040	21.346	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	29	PRO	0	0.038	-0.014	24.790	0.326	0.326	0.000	0.000	0.000	0.000
23	A	30	PRO	0	0.002	-0.003	20.600	-0.223	-0.223	0.000	0.000	0.000	0.000
24	A	31	GLN	0	0.024	0.029	18.711	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.020	-0.025	16.575	-0.488	-0.488	0.000	0.000	0.000	0.000
26	A	33	PHE	0	0.004	-0.004	11.625	0.343	0.343	0.000	0.000	0.000	0.000
27	A	34	LYS	1	1.005	1.026	10.677	17.614	17.614	0.000	0.000	0.000	0.000
28	A	35	VAL	0	-0.025	-0.008	7.077	-0.732	-0.732	0.000	0.000	0.000	0.000
29	A	36	VAL	0	0.057	0.039	2.216	0.278	0.295	2.084	-0.356	-1.744	-0.002
30	A	37	PHE	0	0.017	-0.008	5.108	-0.716	-0.546	-0.001	-0.007	-0.163	0.000
31	A	38	ASP	-1	-0.669	-0.781	1.868	-147.565	-143.480	15.610	-9.220	-10.475	-0.120
32	A	39	THR	0	-0.004	0.020	4.414	-0.647	-0.292	0.000	-0.039	-0.316	0.000
33	A	40	GLY	0	-0.001	-0.001	2.373	7.745	8.875	1.229	-1.000	-1.361	-0.003
34	A	41	SER	0	-0.084	-0.088	2.094	-11.739	-6.240	8.584	-5.335	-8.747	-0.055
35	A	42	SER	0	0.023	-0.020	3.223	3.041	2.142	0.084	1.407	-0.591	0.000
36	A	43	ASN	0	-0.017	0.012	4.714	2.404	2.579	-0.001	-0.002	-0.172	0.000
37	A	44	VAL	0	0.045	0.029	6.590	-3.010	-3.010	0.000	0.000	0.000	0.000
38	A	45	TRP	0	-0.049	-0.030	3.853	3.339	3.829	0.001	-0.041	-0.450	0.000
39	A	46	VAL	0	0.052	0.034	8.378	-1.682	-1.682	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.010	0.017	9.715	0.704	0.704	0.000	0.000	0.000	0.000
41	A	48	SER	0	0.040	0.021	11.959	0.795	0.795	0.000	0.000	0.000	0.000
42	A	49	SER	0	0.019	0.017	15.398	0.095	0.095	0.000	0.000	0.000	0.000
43	A	50	LYS	1	0.915	0.937	18.315	13.154	13.154	0.000	0.000	0.000	0.000
44	A	58	CYS	0	-0.021	0.012	9.912	-0.370	-0.370	0.000	0.000	0.000	0.000
45	A	52	SER	0	0.012	0.018	16.593	0.466	0.466	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.914	0.940	16.607	12.029	12.029	0.000	0.000	0.000	0.000
47	A	54	LEU	0	0.003	0.002	17.541	0.147	0.147	0.000	0.000	0.000	0.000
48	A	55	TYR	0	-0.040	-0.003	12.090	-0.144	-0.144	0.000	0.000	0.000	0.000
49	A	56	THR	0	0.005	-0.023	12.315	-0.128	-0.128	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.062	0.015	8.206	0.046	0.046	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.085	-0.035	12.548	0.284	0.284	0.000	0.000	0.000	0.000
52	A	60	TYR	0	-0.082	-0.046	10.851	0.682	0.682	0.000	0.000	0.000	0.000
53	A	61	HIS	0	0.034	0.036	6.994	0.164	0.164	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.825	0.932	11.936	15.807	15.807	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.043	-0.027	13.895	-0.662	-0.662	0.000	0.000	0.000	0.000
56	A	64	PHE	0	-0.041	-0.022	15.510	0.483	0.483	0.000	0.000	0.000	0.000
57	A	65	ASP	-1	-0.859	-0.945	17.133	-11.535	-11.535	0.000	0.000	0.000	0.000
58	A	66	ALA	0	-0.036	-0.019	20.721	0.183	0.183	0.000	0.000	0.000	0.000
59	A	67	SER	0	-0.065	-0.033	22.180	0.339	0.339	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.894	-0.929	23.950	-10.603	-10.603	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.110	-0.087	22.576	0.066	0.066	0.000	0.000	0.000	0.000
62	A	70	SER	0	-0.044	-0.027	24.816	0.172	0.172	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.019	0.005	23.709	0.412	0.412	0.000	0.000	0.000	0.000
64	A	72	TYR	0	0.004	0.012	20.372	-0.063	-0.063	0.000	0.000	0.000	0.000
65	A	73	LYS	1	0.862	0.930	22.129	11.768	11.768	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.045	0.026	20.999	-0.517	-0.517	0.000	0.000	0.000	0.000
67	A	75	ASN	0	0.825	0.887	17.255	13.614	13.614	0.000	0.000	0.000	0.000
68	A	76	GLY	0	0.021	-0.001	17.988	0.473	0.473	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.011	0.046	13.944	0.139	0.139	0.000	0.000	0.000	0.000
70	A	78	GLU	-1	-0.878	-0.947	13.392	-14.561	-14.561	0.000	0.000	0.000	0.000
71	A	79	LEU	0	-0.055	-0.026	7.367	-0.509	-0.509	0.000	0.000	0.000	0.000
72	A	80	THR	0	-0.025	-0.009	6.970	0.584	0.584	0.000	0.000	0.000	0.000
73	A	81	LEU	0	-0.036	-0.008	3.521	-1.082	-0.526	0.015	-0.088	-0.483	0.000
74	A	82	ARG	1	0.955	0.970	3.379	19.700	20.310	0.022	-0.148	-0.484	0.000
75	A	83	TYR	0	0.063	0.029	1.969	-13.071	-8.130	17.507	-6.085	-16.362	-0.006
76	A	84	SER	0	-0.009	-0.019	1.857	-9.080	-13.553	10.401	-0.030	-5.898	0.028
77	A	85	THR	0	-0.031	-0.027	1.747	-11.970	-15.857	13.323	-4.668	-4.767	0.034
78	A	86	GLY	0	0.032	0.023	4.948	0.978	1.241	-0.001	-0.012	-0.250	0.000
79	A	87	THR	0	-0.069	-0.040	5.737	-1.697	-1.697	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.025	0.028	6.256	0.956	0.956	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.004	-0.016	8.122	-0.849	-0.849	0.000	0.000	0.000	0.000
82	A	90	GLY	0	0.086	0.045	10.569	0.233	0.233	0.000	0.000	0.000	0.000
83	A	91	PHE	0	-0.005	0.028	12.939	0.291	0.291	0.000	0.000	0.000	0.000
84	A	92	LEU	0	-0.029	-0.009	10.707	-0.697	-0.697	0.000	0.000	0.000	0.000
85	A	93	SER	0	-0.049	-0.056	14.282	1.311	1.311	0.000	0.000	0.000	0.000
86	A	94	GLN	0	0.024	0.008	16.315	-1.150	-1.150	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.686	-0.806	18.900	-12.552	-12.552	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.057	-0.029	19.485	-0.658	-0.658	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.042	0.013	13.737	-0.154	-0.154	0.000	0.000	0.000	0.000
90	A	98	THR	0	-0.053	-0.026	17.545	0.354	0.354	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.047	0.005	13.498	-0.681	-0.681	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.032	0.021	16.256	0.313	0.313	0.000	0.000	0.000	0.000
93	A	101	GLY	0	-0.020	-0.011	18.025	0.545	0.545	0.000	0.000	0.000	0.000
94	A	102	ILE	0	-0.029	-0.008	18.953	0.695	0.695	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.019	0.016	19.505	-0.497	-0.497	0.000	0.000	0.000	0.000
96	A	104	VAL	0	0.006	-0.001	17.280	0.560	0.560	0.000	0.000	0.000	0.000
97	A	105	THR	0	-0.022	0.003	19.260	-0.077	-0.077	0.000	0.000	0.000	0.000
98	A	106	GLN	0	0.076	0.052	12.452	0.661	0.661	0.000	0.000	0.000	0.000
99	A	107	MET	0	-0.035	-0.009	13.943	0.728	0.728	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.023	-0.017	12.063	-1.438	-1.438	0.000	0.000	0.000	0.000
101	A	109	GLY	0	0.017	-0.001	10.992	1.259	1.259	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.779	-0.881	11.737	-15.316	-15.316	0.000	0.000	0.000	0.000
103	A	111	VAL	0	-0.015	-0.011	8.529	0.587	0.587	0.000	0.000	0.000	0.000
104	A	112	THR	0	-0.007	-0.026	11.959	0.362	0.362	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.906	-0.953	12.734	-13.784	-13.784	0.000	0.000	0.000	0.000
106	A	114	MET	0	0.019	0.000	6.571	-0.885	-0.885	0.000	0.000	0.000	0.000
107	A	115	PRO	0	-0.017	0.000	7.205	0.714	0.714	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.049	0.005	7.348	-0.669	-0.669	0.000	0.000	0.000	0.000
109	A	117	LEU	0	-0.017	0.030	6.586	-0.780	-0.780	0.000	0.000	0.000	0.000
110	A	118	PRO	0	0.030	-0.020	2.940	-0.861	-0.044	1.577	-0.494	-1.901	0.004
111	A	119	PHE	0	0.063	-0.009	3.230	-5.262	-2.798	1.568	-1.023	-3.009	-0.009
112	A	120	MET	0	-0.007	0.035	4.133	-0.273	-0.183	0.000	-0.007	-0.083	0.000
113	A	121	LEU	0	-0.096	-0.046	3.277	0.595	1.056	0.015	-0.064	-0.411	0.000
114	A	122	ALA	0	-0.042	-0.008	2.722	-6.210	-3.821	0.454	-1.129	-1.714	-0.008
115	A	123	GLU	-1	-0.916	-0.951	3.820	-17.201	-16.994	0.018	0.005	-0.230	0.000
116	A	124	PHE	0	-0.066	-0.029	2.343	-4.465	-1.438	4.397	-1.266	-6.158	0.003
117	A	125	ASP	-1	-0.781	-0.910	7.145	-18.613	-18.613	0.000	0.000	0.000	0.000
118	A	126	GLY	0	-0.002	-0.024	6.829	0.566	0.566	0.000	0.000	0.000	0.000
119	A	127	VAL	0	-0.070	-0.020	2.291	-4.368	-3.315	1.888	-0.475	-2.466	-0.003
120	A	128	VAL	0	-0.004	-0.007	4.962	3.859	3.969	-0.001	-0.009	-0.100	0.000
121	A	129	GLY	0	-0.017	-0.009	5.769	-3.227	-3.227	0.000	0.000	0.000	0.000
122	A	130	MET	0	-0.055	-0.036	6.707	6.151	6.151	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.045	0.022	6.440	1.194	1.194	0.000	0.000	0.000	0.000
124	A	132	PHE	0	-0.029	0.009	7.499	3.566	3.566	0.000	0.000	0.000	0.000
125	A	133	ILE	0	0.041	0.036	7.105	-2.018	-2.018	0.000	0.000	0.000	0.000
126	A	134	GLU	-1	-0.908	-0.961	8.135	-22.063	-22.063	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.031	-0.009	2.702	3.188	4.330	0.183	-0.251	-1.074	0.001
128	A	136	ALA	0	-0.044	-0.004	3.263	-4.229	-3.144	0.058	-0.547	-0.595	-0.004
129	A	137	ILE	0	-0.001	-0.010	2.197	2.795	1.413	3.912	-0.508	-2.022	0.002
130	A	138	GLY	0	0.010	-0.009	5.181	0.528	0.545	-0.001	-0.002	-0.013	0.000
131	A	139	ARG	1	0.871	0.939	8.207	18.945	18.945	0.000	0.000	0.000	0.000
132	A	140	VAL	0	0.023	0.017	9.091	1.308	1.308	0.000	0.000	0.000	0.000
133	A	141	THR	0	-0.008	-0.007	9.976	-1.387	-1.387	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.057	0.039	8.779	0.178	0.178	0.000	0.000	0.000	0.000
135	A	143	ILE	0	0.031	0.001	10.932	1.424	1.424	0.000	0.000	0.000	0.000
136	A	144	PHE	0	0.029	0.015	12.796	1.219	1.219	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.818	-0.911	12.507	-20.411	-20.411	0.000	0.000	0.000	0.000
138	A	146	ASN	0	-0.022	-0.042	15.245	1.778	1.778	0.000	0.000	0.000	0.000
139	A	147	ILE	0	-0.011	-0.006	16.355	1.045	1.045	0.000	0.000	0.000	0.000
140	A	148	ILE	0	-0.037	-0.003	17.843	0.938	0.938	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.078	-0.038	18.999	0.942	0.942	0.000	0.000	0.000	0.000
142	A	150	GLN	0	-0.091	-0.046	21.404	0.928	0.928	0.000	0.000	0.000	0.000
143	A	151	GLY	0	-0.027	0.004	23.537	0.530	0.530	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.006	-0.006	23.436	0.440	0.440	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.057	-0.023	19.079	0.151	0.151	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.945	0.973	23.725	13.068	13.068	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.942	-0.970	22.141	-14.004	-14.004	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.883	-0.961	18.546	-17.916	-17.916	0.000	0.000	0.000	0.000
149	A	157	VAL	0	0.009	0.017	17.097	-0.836	-0.836	0.000	0.000	0.000	0.000
150	A	158	PHE	0	-0.006	-0.001	10.492	0.737	0.737	0.000	0.000	0.000	0.000
151	A	159	SER	0	0.015	0.007	14.733	-0.797	-0.797	0.000	0.000	0.000	0.000
152	A	160	PHE	0	-0.020	-0.023	8.278	-0.263	-0.263	0.000	0.000	0.000	0.000
153	A	161	TYR	0	0.019	0.018	13.507	0.169	0.169	0.000	0.000	0.000	0.000
154	A	162	TYR	0	-0.040	-0.035	6.911	0.678	0.678	0.000	0.000	0.000	0.000
155	A	163	ASN	0	0.061	0.043	13.779	0.719	0.719	0.000	0.000	0.000	0.000
156	A	164	ARG	1	0.921	0.941	14.120	15.204	15.204	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.757	-0.821	14.640	-14.267	-14.267	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.024	-0.038	12.480	-0.843	-0.843	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.782	-0.888	13.955	-15.353	-15.353	0.000	0.000	0.000	0.000
160	A	168	ASN	0	-0.038	-0.006	16.126	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	169	SER	0	-0.064	-0.050	17.906	0.868	0.868	0.000	0.000	0.000	0.000
162	A	170	GLN	0	-0.090	-0.055	19.510	-0.142	-0.142	0.000	0.000	0.000	0.000
163	A	171	SER	0	-0.060	-0.064	18.671	0.498	0.498	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.057	-0.005	18.140	-0.128	-0.128	0.000	0.000	0.000	0.000
165	A	173	GLY	0	0.028	0.010	14.368	-0.348	-0.348	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.055	0.001	13.630	-1.216	-1.216	0.000	0.000	0.000	0.000
167	A	175	GLN	0	-0.064	-0.046	14.611	0.474	0.474	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.011	0.029	10.021	-0.545	-0.545	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.028	-0.008	14.455	1.269	1.269	0.000	0.000	0.000	0.000
170	A	178	LEU	0	-0.006	-0.014	14.076	-0.642	-0.642	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.016	-0.011	17.854	1.119	1.119	0.000	0.000	0.000	0.000
172	A	180	GLY	0	-0.002	-0.005	19.376	1.036	1.036	0.000	0.000	0.000	0.000
173	A	181	SER	0	0.018	0.015	18.964	-0.863	-0.863	0.000	0.000	0.000	0.000
174	A	182	ASP	-1	-0.823	-0.911	20.475	-13.584	-13.584	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.014	-0.023	22.245	-0.264	-0.264	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.055	-0.033	23.871	0.660	0.660	0.000	0.000	0.000	0.000
177	A	185	HIS	0	-0.039	-0.015	19.931	0.390	0.390	0.000	0.000	0.000	0.000
178	A	186	TYR	0	-0.004	0.013	20.739	-0.458	-0.458	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.914	-0.947	22.618	-11.656	-11.656	0.000	0.000	0.000	0.000
180	A	188	GLY	0	-0.028	-0.022	24.413	-0.366	-0.366	0.000	0.000	0.000	0.000
181	A	189	ASN	0	-0.046	-0.032	25.688	0.011	0.011	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.033	0.022	18.346	-0.244	-0.244	0.000	0.000	0.000	0.000
183	A	191	HIS	0	-0.067	-0.033	20.860	1.285	1.285	0.000	0.000	0.000	0.000
184	A	192	TYR	0	-0.020	-0.007	19.156	-0.431	-0.431	0.000	0.000	0.000	0.000
185	A	193	ILE	0	-0.034	0.003	15.795	0.953	0.953	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.020	-0.019	16.303	-0.883	-0.883	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.026	0.005	10.497	-0.430	-0.430	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.060	-0.023	10.827	1.285	1.285	0.000	0.000	0.000	0.000
189	A	197	LYS	1	0.935	0.955	7.838	24.350	24.350	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.008	0.014	10.977	-1.568	-1.568	0.000	0.000	0.000	0.000
191	A	199	GLY	0	0.071	0.010	9.622	0.391	0.391	0.000	0.000	0.000	0.000
192	A	200	VAL	0	-0.029	-0.037	4.373	-2.968	-2.837	-0.001	-0.006	-0.124	0.000
193	A	201	TRP	0	0.013	0.012	6.414	4.200	4.200	0.000	0.000	0.000	0.000
194	A	202	GLN	0	-0.059	-0.034	6.044	-1.593	-1.593	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.015	0.002	8.074	2.349	2.349	0.000	0.000	0.000	0.000
196	A	204	GLN	0	0.006	-0.004	11.283	-0.275	-0.275	0.000	0.000	0.000	0.000
197	A	205	MET	0	-0.052	-0.005	12.929	-0.247	-0.247	0.000	0.000	0.000	0.000
198	A	206	LYS	1	0.888	0.914	15.036	14.251	14.251	0.000	0.000	0.000	0.000
199	A	207	GLY	0	0.089	0.049	17.925	0.686	0.686	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.040	-0.012	15.751	-0.465	-0.465	0.000	0.000	0.000	0.000
201	A	209	SER	0	0.029	0.021	19.120	0.479	0.479	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.030	0.009	20.821	-0.597	-0.597	0.000	0.000	0.000	0.000
203	A	211	GLY	0	-0.015	-0.005	23.298	0.532	0.532	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.039	-0.030	26.460	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.044	-0.019	28.877	0.177	0.177	0.000	0.000	0.000	0.000
206	A	214	THR	0	-0.001	0.010	22.895	0.044	0.044	0.000	0.000	0.000	0.000
207	A	215	LEU	0	0.025	0.009	22.246	-0.200	-0.200	0.000	0.000	0.000	0.000
208	A	216	LEU	0	-0.010	0.001	17.768	0.022	0.022	0.000	0.000	0.000	0.000
209	A	221	CYS	0	-0.160	-0.077	12.806	-0.443	-0.443	0.000	0.000	0.000	0.000
210	A	218	GLU	-1	-0.844	-0.944	18.183	-11.674	-11.674	0.000	0.000	0.000	0.000
211	A	219	ASP	-1	-0.939	-0.949	19.911	-11.738	-11.738	0.000	0.000	0.000	0.000
212	A	220	GLY	0	-0.037	-0.006	17.463	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.020	0.000	8.301	0.079	0.079	0.000	0.000	0.000	0.000
214	A	223	ALA	0	0.051	0.014	9.270	-0.447	-0.447	0.000	0.000	0.000	0.000
215	A	224	LEU	0	-0.027	-0.011	2.593	0.194	1.035	0.419	-0.179	-1.082	-0.002
216	A	225	VAL	0	0.005	0.006	6.622	-0.863	-0.863	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.779	-0.867	1.609	-146.199	-156.753	30.157	-12.787	-6.816	-0.122
218	A	227	THR	0	0.039	-0.008	4.562	0.210	0.452	-0.001	-0.017	-0.224	0.000
219	A	228	GLY	0	0.017	0.030	2.548	8.051	8.632	1.018	-0.259	-1.340	-0.002
220	A	229	ALA	0	-0.066	-0.012	2.436	-3.327	-0.836	3.107	-1.974	-3.624	-0.027
221	A	230	SER	0	0.006	-0.016	3.421	6.320	6.778	0.039	0.083	-0.581	-0.001
222	A	231	TYR	0	-0.044	-0.017	5.837	2.858	2.858	0.000	0.000	0.000	0.000
223	A	232	ILE	0	-0.014	0.015	7.741	-3.988	-3.988	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.026	-0.020	7.576	1.452	1.452	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.090	0.045	9.785	-0.721	-0.721	0.000	0.000	0.000	0.000
226	A	235	SER	0	0.043	0.024	10.333	0.224	0.224	0.000	0.000	0.000	0.000
227	A	236	THR	0	0.011	-0.039	11.180	0.522	0.522	0.000	0.000	0.000	0.000
228	A	237	SER	0	-0.027	-0.010	13.765	0.565	0.565	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.037	-0.024	13.715	0.843	0.843	0.000	0.000	0.000	0.000
230	A	239	ILE	0	0.004	-0.006	13.134	0.504	0.504	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.926	-0.949	15.983	-12.936	-12.936	0.000	0.000	0.000	0.000
232	A	241	LYS	1	0.925	0.970	18.899	13.980	13.980	0.000	0.000	0.000	0.000
233	A	242	LEU	0	-0.007	-0.006	16.407	0.354	0.354	0.000	0.000	0.000	0.000
234	A	243	MET	0	-0.020	-0.022	16.021	0.530	0.530	0.000	0.000	0.000	0.000
235	A	244	GLU	-1	-0.984	-0.985	20.783	-10.433	-10.433	0.000	0.000	0.000	0.000
236	A	245	ALA	0	0.000	0.004	23.460	0.403	0.403	0.000	0.000	0.000	0.000
237	A	246	LEU	0	-0.066	-0.029	19.708	0.207	0.207	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.018	0.025	23.961	0.274	0.274	0.000	0.000	0.000	0.000
239	A	248	ALA	0	-0.048	-0.015	20.118	0.194	0.194	0.000	0.000	0.000	0.000
240	A	249	LYS	1	0.922	0.964	21.378	11.237	11.237	0.000	0.000	0.000	0.000
241	A	250	LYS	1	0.947	0.977	16.018	13.547	13.547	0.000	0.000	0.000	0.000
242	A	251	ARG	1	0.832	0.927	14.297	14.483	14.483	0.000	0.000	0.000	0.000
243	A	252	LEU	0	-0.047	-0.037	14.225	-0.206	-0.206	0.000	0.000	0.000	0.000
244	A	253	PHE	0	0.013	-0.014	10.146	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.783	-0.871	11.146	-16.712	-16.712	0.000	0.000	0.000	0.000
246	A	255	TYR	0	0.062	0.018	13.235	1.176	1.176	0.000	0.000	0.000	0.000
247	A	256	VAL	0	-0.030	-0.023	15.763	-0.241	-0.241	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.074	0.040	18.230	0.365	0.365	0.000	0.000	0.000	0.000
249	A	258	LYS	1	0.891	0.956	21.077	9.453	9.453	0.000	0.000	0.000	0.000
250	A	296	CYS	0	0.030	0.021	17.618	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	260	ASN	0	0.025	0.002	22.839	-0.276	-0.276	0.000	0.000	0.000	0.000
252	A	261	GLU	-1	-0.883	-0.961	25.077	-10.277	-10.277	0.000	0.000	0.000	0.000
253	A	262	GLY	0	0.006	0.024	22.406	-0.137	-0.137	0.000	0.000	0.000	0.000
254	A	263	PRO	0	0.018	-0.016	23.060	-0.213	-0.213	0.000	0.000	0.000	0.000
255	A	264	THR	0	-0.103	-0.039	25.053	0.225	0.225	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.033	0.006	21.019	0.091	0.091	0.000	0.000	0.000	0.000
257	A	266	PRO	0	0.004	0.009	24.193	0.034	0.034	0.000	0.000	0.000	0.000
258	A	267	ASP	-1	-0.842	-0.922	23.141	-12.848	-12.848	0.000	0.000	0.000	0.000
259	A	268	ILE	0	-0.030	-0.019	17.757	0.111	0.111	0.000	0.000	0.000	0.000
260	A	269	SER	0	-0.022	0.007	19.756	-0.406	-0.406	0.000	0.000	0.000	0.000
261	A	270	PHE	0	0.020	0.003	14.492	-0.452	-0.452	0.000	0.000	0.000	0.000
262	A	271	HIS	0	0.041	0.019	18.039	0.072	0.072	0.000	0.000	0.000	0.000
263	A	272	LEU	0	0.010	-0.011	14.508	-0.482	-0.482	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.001	-0.015	17.942	0.422	0.422	0.000	0.000	0.000	0.000
265	A	274	GLY	0	-0.068	-0.020	19.813	0.550	0.550	0.000	0.000	0.000	0.000
266	A	275	LYS	1	0.926	0.955	21.485	13.186	13.186	0.000	0.000	0.000	0.000
267	A	276	GLU	-1	-0.863	-0.934	21.214	-14.581	-14.581	0.000	0.000	0.000	0.000
268	A	277	TYR	0	-0.013	0.015	17.714	0.239	0.239	0.000	0.000	0.000	0.000
269	A	278	THR	0	0.031	-0.003	19.075	-0.459	-0.459	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.066	-0.016	15.086	-0.270	-0.270	0.000	0.000	0.000	0.000
271	A	280	THR	0	0.029	-0.007	19.807	0.632	0.632	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.078	0.037	20.479	-0.717	-0.717	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.026	-0.020	19.360	-0.449	-0.449	0.000	0.000	0.000	0.000
274	A	283	ASP	-1	-0.832	-0.908	17.845	-16.108	-16.108	0.000	0.000	0.000	0.000
275	A	284	TYR	0	-0.035	-0.035	15.223	-1.276	-1.276	0.000	0.000	0.000	0.000
276	A	285	VAL	0	-0.026	0.003	15.388	-0.318	-0.318	0.000	0.000	0.000	0.000
277	A	286	PHE	0	0.025	0.026	9.678	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	287	GLN	0	-0.047	-0.049	15.435	0.362	0.362	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.887	-0.939	14.287	-14.136	-14.136	0.000	0.000	0.000	0.000
280	A	289	SER	0	-0.060	-0.050	19.017	0.692	0.692	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.090	0.050	22.404	-0.238	-0.238	0.000	0.000	0.000	0.000
282	A	291	SER	0	-0.068	-0.023	25.320	0.194	0.194	0.000	0.000	0.000	0.000
283	A	292	SER	0	0.066	0.028	25.509	-0.224	-0.224	0.000	0.000	0.000	0.000
284	A	293	LYS	1	0.859	0.913	26.854	8.291	8.291	0.000	0.000	0.000	0.000
285	A	294	LYS	1	0.976	0.986	21.472	10.215	10.215	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.049	-0.009	19.523	0.181	0.181	0.000	0.000	0.000	0.000
287	A	297	THR	0	0.044	0.023	11.760	0.510	0.510	0.000	0.000	0.000	0.000
288	A	298	LEU	0	0.004	0.013	14.789	0.023	0.023	0.000	0.000	0.000	0.000
289	A	299	ALA	0	-0.004	-0.014	11.257	-0.678	-0.678	0.000	0.000	0.000	0.000
290	A	300	ILE	0	-0.007	-0.022	11.942	-1.681	-1.681	0.000	0.000	0.000	0.000
291	A	301	HIS	0	0.033	0.021	7.220	1.407	1.407	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.011	-0.003	11.229	-0.422	-0.422	0.000	0.000	0.000	0.000
293	A	303	MET	0	-0.018	-0.031	5.727	-1.703	-1.703	0.000	0.000	0.000	0.000
294	A	304	ASP	-1	-0.810	-0.870	7.740	-19.784	-19.784	0.000	0.000	0.000	0.000
295	A	305	ILE	0	-0.028	0.002	2.282	-0.433	-0.131	2.224	-0.363	-2.163	0.000
296	A	306	PRO	0	0.029	0.010	3.819	1.288	1.533	0.002	-0.029	-0.217	0.000
297	A	307	PRO	0	0.002	0.035	5.496	-1.836	-1.836	0.000	0.000	0.000	0.000
298	A	308	PRO	0	-0.018	-0.035	6.386	-0.292	-0.292	0.000	0.000	0.000	0.000
299	A	309	THR	0	-0.009	-0.010	2.547	-0.740	-0.054	0.730	-0.289	-1.127	0.000
300	A	310	GLY	0	0.015	0.018	5.039	-0.840	-0.770	-0.001	-0.004	-0.065	0.000
301	A	311	PRO	0	0.002	-0.026	6.969	1.365	1.365	0.000	0.000	0.000	0.000
302	A	312	THR	0	-0.041	-0.036	4.804	0.777	0.777	0.000	0.000	0.000	0.000
303	A	313	TRP	0	0.036	0.024	7.380	-0.743	-0.743	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.017	-0.003	5.278	-2.101	-2.101	0.000	0.000	0.000	0.000
305	A	315	LEU	0	-0.013	-0.012	7.373	2.679	2.679	0.000	0.000	0.000	0.000
306	A	316	GLY	0	0.096	0.044	6.706	-3.546	-3.546	0.000	0.000	0.000	0.000
307	A	317	ALA	0	-0.006	-0.010	7.230	4.468	4.468	0.000	0.000	0.000	0.000
308	A	318	THR	0	-0.047	-0.020	9.260	2.036	2.036	0.000	0.000	0.000	0.000
309	A	319	PHE	0	-0.020	-0.008	10.975	2.028	2.028	0.000	0.000	0.000	0.000
310	A	320	ILE	0	-0.007	-0.020	8.470	1.501	1.501	0.000	0.000	0.000	0.000
311	A	321	ARG	1	0.859	0.940	9.910	23.938	23.938	0.000	0.000	0.000	0.000
312	A	322	LYS	1	0.816	0.921	14.453	16.607	16.607	0.000	0.000	0.000	0.000
313	A	323	PHE	0	-0.029	-0.013	15.346	1.676	1.676	0.000	0.000	0.000	0.000
314	A	324	TYR	0	0.096	0.063	14.884	-1.733	-1.733	0.000	0.000	0.000	0.000
315	A	325	THR	0	0.002	-0.016	11.534	-0.018	-0.018	0.000	0.000	0.000	0.000
316	A	326	GLU	-1	-0.872	-0.935	14.411	-17.758	-17.758	0.000	0.000	0.000	0.000
317	A	327	PHE	0	-0.037	-0.032	9.300	-0.578	-0.578	0.000	0.000	0.000	0.000
318	A	328	ASP	-1	-0.752	-0.886	14.184	-15.786	-15.786	0.000	0.000	0.000	0.000
319	A	329	ARG	1	0.870	0.927	12.484	20.940	20.940	0.000	0.000	0.000	0.000
320	A	330	ARG	1	0.959	0.998	16.275	13.941	13.941	0.000	0.000	0.000	0.000
321	A	331	ASN	0	-0.114	-0.076	19.224	1.227	1.227	0.000	0.000	0.000	0.000
322	A	332	ASN	0	-0.002	0.009	14.602	-0.877	-0.877	0.000	0.000	0.000	0.000
323	A	333	ARG	1	0.897	0.947	15.554	15.653	15.653	0.000	0.000	0.000	0.000
324	A	334	ILE	0	0.035	0.016	10.938	-0.809	-0.809	0.000	0.000	0.000	0.000
325	A	335	GLY	0	-0.006	-0.010	15.521	1.213	1.213	0.000	0.000	0.000	0.000
326	A	336	PHE	0	-0.011	-0.009	12.363	-0.993	-0.993	0.000	0.000	0.000	0.000
327	A	337	ALA	0	0.050	0.022	17.703	1.168	1.168	0.000	0.000	0.000	0.000
328	A	338	LEU	0	-0.045	-0.012	19.038	-0.943	-0.943	0.000	0.000	0.000	0.000
329	A	339	ALA	0	0.006	-0.007	18.049	0.393	0.393	0.000	0.000	0.000	0.000
330	A	340	ARG	0	-0.034	0.008	20.193	-1.537	-1.537	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #331(A:402:VYF)