FMO DATABASE

FMODB ID: KRLR3

Calculation Name: 3VYF-B-Xray77

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: B

ChEMBL ID: CHEMBL286

UniProt ID: P00797

Base Structure: X-ray

Registration Date: 2019-08-29

Reference:

DOI:

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	331
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5214020.196869
FMO2-HF: Nuclear repulsion	5082857.089397
FMO2-HF: Total energy	-131163.107471
FMO2-MP2: Total energy	-131541.998438

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.
-129.525	-98.414	81.875	-31.536	-81.447	0.097

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

Summations of interaction energy for fragment #331(B: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.
-129.525	-98.414	81.875	-31.536	-81.447	-0.097

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.097 / q_NPA : -0.028

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	0.731	0.837	19.144	1.366	1.366	0.000	0.000	0.000	0.000
2	B	9	SER	0	0.060	0.042	17.864	-0.122	-0.122	0.000	0.000	0.000	0.000
3	B	10	VAL	0	0.029	0.019	12.980	0.105	0.105	0.000	0.000	0.000	0.000
4	B	11	ILE	0	0.022	0.009	14.925	-0.126	-0.126	0.000	0.000	0.000	0.000
5	B	12	LEU	0	-0.040	-0.023	10.241	-0.128	-0.128	0.000	0.000	0.000	0.000
6	B	13	THR	0	-0.008	0.004	11.703	0.279	0.279	0.000	0.000	0.000	0.000
7	B	14	ASN	0	-0.031	-0.010	10.365	-0.434	-0.434	0.000	0.000	0.000	0.000
8	B	15	TYR	0	0.041	0.010	5.635	0.330	0.330	0.000	0.000	0.000	0.000
9	B	16	MET	0	-0.010	-0.023	7.443	-0.231	-0.231	0.000	0.000	0.000	0.000
10	B	17	ASP	-1	-0.780	-0.883	8.870	-0.880	-0.880	0.000	0.000	0.000	0.000
11	B	18	THR	0	-0.103	-0.040	4.106	-0.463	-0.308	0.000	-0.013	-0.141	0.000
12	B	19	GLN	0	0.026	0.026	2.830	-2.953	-1.042	1.039	-0.765	-2.185	-0.003
13	B	20	TYR	0	0.028	0.017	5.330	0.613	0.714	-0.001	-0.002	-0.099	0.000
14	B	21	TYR	0	0.003	-0.003	7.083	-0.634	-0.634	0.000	0.000	0.000	0.000
15	B	22	GLY	0	0.065	0.032	8.584	0.394	0.394	0.000	0.000	0.000	0.000
16	B	23	GLU	-1	-0.958	-0.971	10.776	-1.431	-1.431	0.000	0.000	0.000	0.000
17	B	24	ILE	0	-0.041	-0.011	11.225	-0.065	-0.065	0.000	0.000	0.000	0.000
18	B	25	GLY	0	-0.024	-0.006	14.208	0.136	0.136	0.000	0.000	0.000	0.000
19	B	26	ILE	0	-0.013	-0.009	13.364	-0.095	-0.095	0.000	0.000	0.000	0.000
20	B	27	GLY	0	0.075	0.015	17.970	0.095	0.095	0.000	0.000	0.000	0.000
21	B	28	THR	0	-0.111	-0.016	21.393	-0.039	-0.039	0.000	0.000	0.000	0.000
22	B	29	PRO	0	0.013	-0.020	24.965	0.047	0.047	0.000	0.000	0.000	0.000
23	B	30	PRO	0	0.025	0.003	20.508	0.000	0.000	0.000	0.000	0.000	0.000
24	B	31	GLN	0	0.006	0.022	18.614	0.054	0.054	0.000	0.000	0.000	0.000
25	B	32	THR	0	-0.010	-0.029	15.874	-0.069	-0.069	0.000	0.000	0.000	0.000
26	B	33	PHE	0	-0.012	0.000	11.866	0.154	0.154	0.000	0.000	0.000	0.000
27	B	34	LYS	1	0.988	1.007	10.351	0.725	0.725	0.000	0.000	0.000	0.000
28	B	35	VAL	0	-0.009	-0.010	7.136	0.123	0.123	0.000	0.000	0.000	0.000
29	B	36	VAL	0	0.075	0.046	2.765	-1.037	0.107	0.470	-0.251	-1.363	0.000
30	B	37	PHE	0	-0.013	-0.013	4.723	-0.721	-0.545	-0.001	-0.008	-0.167	0.000
31	B	38	ASP	-1	-0.671	-0.809	1.887	-42.294	-43.063	15.189	-6.182	-8.238	-0.071
32	B	39	THR	0	-0.034	0.001	4.454	-0.569	-0.275	0.000	-0.040	-0.253	0.000
33	B	40	GLY	0	0.049	0.028	2.292	2.471	3.837	1.755	-1.349	-1.772	0.000
34	B	41	SER	0	-0.100	-0.092	2.181	-13.464	-10.543	11.331	-5.187	-9.065	-0.049
35	B	42	SER	0	-0.011	-0.047	3.089	3.486	0.861	0.077	3.220	-0.672	-0.001
36	B	43	ASN	0	-0.012	-0.012	4.522	0.589	0.821	0.000	-0.009	-0.222	0.000
37	B	44	VAL	0	0.031	0.020	6.407	-0.841	-0.841	0.000	0.000	0.000	0.000
38	B	45	TRP	0	-0.049	-0.026	4.102	0.420	0.844	0.000	-0.028	-0.396	0.000
39	B	46	VAL	0	0.056	0.027	8.330	-0.322	-0.322	0.000	0.000	0.000	0.000
40	B	47	PRO	0	0.024	0.032	9.524	0.169	0.169	0.000	0.000	0.000	0.000
41	B	48	SER	0	0.017	-0.013	11.924	-0.149	-0.149	0.000	0.000	0.000	0.000
42	B	49	SER	0	0.044	0.012	15.486	0.124	0.124	0.000	0.000	0.000	0.000
43	B	50	LYS	1	0.896	0.939	18.680	0.086	0.086	0.000	0.000	0.000	0.000
44	B	58	CYS	0	-0.045	-0.010	9.993	-0.044	-0.044	0.000	0.000	0.000	0.000
45	B	52	SER	0	0.036	0.016	16.728	-0.065	-0.065	0.000	0.000	0.000	0.000
46	B	53	ARG	1	0.874	0.936	16.413	-0.202	-0.202	0.000	0.000	0.000	0.000
47	B	54	LEU	0	0.004	-0.012	17.751	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	55	TYR	0	0.001	0.019	12.338	0.022	0.022	0.000	0.000	0.000	0.000
49	B	56	THR	0	0.009	-0.052	10.967	-0.024	-0.024	0.000	0.000	0.000	0.000
50	B	57	ALA	0	0.061	0.022	8.435	-0.180	-0.180	0.000	0.000	0.000	0.000
51	B	59	VAL	0	-0.066	-0.017	12.845	-0.158	-0.158	0.000	0.000	0.000	0.000
52	B	60	TYR	0	-0.042	-0.031	10.853	-0.067	-0.067	0.000	0.000	0.000	0.000
53	B	61	HIS	0	-0.006	0.027	6.028	0.120	0.120	0.000	0.000	0.000	0.000
54	B	62	LYS	1	0.863	0.952	11.497	0.596	0.596	0.000	0.000	0.000	0.000
55	B	63	LEU	0	-0.053	-0.034	13.473	0.010	0.010	0.000	0.000	0.000	0.000
56	B	64	PHE	0	-0.053	-0.021	15.384	-0.067	-0.067	0.000	0.000	0.000	0.000
57	B	65	ASP	-1	-0.833	-0.906	17.004	-0.058	-0.058	0.000	0.000	0.000	0.000
58	B	66	ALA	0	0.013	0.011	20.487	-0.029	-0.029	0.000	0.000	0.000	0.000
59	B	67	SER	0	-0.133	-0.084	21.866	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	68	ASP	-1	-0.883	-0.932	23.644	-0.224	-0.224	0.000	0.000	0.000	0.000
61	B	69	SER	0	-0.102	-0.084	22.305	-0.046	-0.046	0.000	0.000	0.000	0.000
62	B	70	SER	0	-0.051	-0.035	24.568	0.013	0.013	0.000	0.000	0.000	0.000
63	B	71	SER	0	-0.106	-0.099	23.148	0.017	0.017	0.000	0.000	0.000	0.000
64	B	72	TYR	0	0.000	0.013	19.834	-0.010	-0.010	0.000	0.000	0.000	0.000
65	B	73	LYS	1	0.883	0.941	21.756	0.532	0.532	0.000	0.000	0.000	0.000
66	B	74	HIS	0	0.028	0.016	20.731	-0.062	-0.062	0.000	0.000	0.000	0.000
67	B	75	ASN	0	0.827	0.890	16.980	0.454	0.454	0.000	0.000	0.000	0.000
68	B	76	GLY	0	0.025	-0.005	17.719	0.039	0.039	0.000	0.000	0.000	0.000
69	B	77	THR	0	-0.007	0.029	13.619	0.072	0.072	0.000	0.000	0.000	0.000
70	B	78	GLU	-1	-0.929	-0.959	12.613	0.562	0.562	0.000	0.000	0.000	0.000
71	B	79	LEU	0	-0.032	-0.023	6.779	-0.089	-0.089	0.000	0.000	0.000	0.000
72	B	80	THR	0	0.022	0.001	7.512	0.189	0.189	0.000	0.000	0.000	0.000
73	B	81	LEU	0	-0.037	-0.017	3.060	-0.716	-0.123	0.045	-0.090	-0.548	0.000
74	B	82	ARG	1	0.959	0.973	4.032	-2.289	-1.826	0.001	-0.056	-0.409	0.000
75	B	83	TYR	0	0.053	0.033	1.986	-11.642	-3.546	7.489	-4.056	-11.530	0.001
76	B	84	SER	0	0.010	-0.005	1.956	-18.105	-17.370	7.802	-2.930	-5.607	0.043
77	B	85	THR	0	-0.033	-0.015	2.042	-17.426	-14.435	4.960	-3.404	-4.547	0.036
78	B	86	GLY	0	0.033	0.018	5.080	-2.346	-2.157	-0.001	-0.008	-0.180	0.000
79	B	87	THR	0	-0.068	-0.038	6.281	0.330	0.330	0.000	0.000	0.000	0.000
80	B	88	VAL	0	0.018	0.030	6.506	-0.196	-0.196	0.000	0.000	0.000	0.000
81	B	89	SER	0	0.019	0.002	8.460	-0.159	-0.159	0.000	0.000	0.000	0.000
82	B	90	GLY	0	0.060	0.031	10.864	-0.032	-0.032	0.000	0.000	0.000	0.000
83	B	91	PHE	0	-0.057	0.013	13.055	0.007	0.007	0.000	0.000	0.000	0.000
84	B	92	LEU	0	-0.008	-0.002	10.472	-0.107	-0.107	0.000	0.000	0.000	0.000
85	B	93	SER	0	-0.041	-0.038	14.023	0.138	0.138	0.000	0.000	0.000	0.000
86	B	94	GLN	0	0.019	0.007	15.995	-0.137	-0.137	0.000	0.000	0.000	0.000
87	B	95	ASP	-1	-0.697	-0.761	18.537	-0.555	-0.555	0.000	0.000	0.000	0.000
88	B	96	ILE	0	-0.011	-0.006	19.583	-0.105	-0.105	0.000	0.000	0.000	0.000
89	B	97	ILE	0	0.025	0.017	14.048	0.020	0.020	0.000	0.000	0.000	0.000
90	B	98	THR	0	-0.055	-0.037	17.712	0.028	0.028	0.000	0.000	0.000	0.000
91	B	99	VAL	0	0.031	-0.001	14.086	-0.056	-0.056	0.000	0.000	0.000	0.000
92	B	100	GLY	0	0.088	0.044	16.474	0.027	0.027	0.000	0.000	0.000	0.000
93	B	101	GLY	0	-0.025	0.008	18.248	0.031	0.031	0.000	0.000	0.000	0.000
94	B	102	ILE	0	-0.008	0.004	19.350	0.087	0.087	0.000	0.000	0.000	0.000
95	B	103	THR	0	-0.033	-0.013	19.684	-0.042	-0.042	0.000	0.000	0.000	0.000
96	B	104	VAL	0	0.033	0.032	17.374	0.054	0.054	0.000	0.000	0.000	0.000
97	B	105	THR	0	-0.042	-0.016	19.578	0.031	0.031	0.000	0.000	0.000	0.000
98	B	106	GLN	0	-0.002	-0.015	12.465	-0.070	-0.070	0.000	0.000	0.000	0.000
99	B	107	MET	0	-0.019	0.007	13.646	0.200	0.200	0.000	0.000	0.000	0.000
100	B	108	PHE	0	-0.001	-0.003	11.855	-0.268	-0.268	0.000	0.000	0.000	0.000
101	B	109	GLY	0	0.008	-0.006	10.902	0.224	0.224	0.000	0.000	0.000	0.000
102	B	110	GLU	-1	-0.781	-0.871	11.896	-0.355	-0.355	0.000	0.000	0.000	0.000
103	B	111	VAL	0	-0.014	-0.011	8.814	0.097	0.097	0.000	0.000	0.000	0.000
104	B	112	THR	0	-0.012	-0.042	12.213	-0.096	-0.096	0.000	0.000	0.000	0.000
105	B	113	GLU	-1	-0.960	-0.965	12.563	1.677	1.677	0.000	0.000	0.000	0.000
106	B	114	MET	0	0.001	-0.009	7.256	0.134	0.134	0.000	0.000	0.000	0.000
107	B	115	PRO	0	-0.014	0.003	7.020	-0.363	-0.363	0.000	0.000	0.000	0.000
108	B	116	ALA	0	0.027	-0.007	7.248	0.519	0.519	0.000	0.000	0.000	0.000
109	B	117	LEU	0	-0.017	0.024	6.582	-0.231	-0.231	0.000	0.000	0.000	0.000
110	B	118	PRO	0	0.052	-0.011	2.734	-2.022	-1.508	3.029	-0.810	-2.733	0.006
111	B	119	PHE	0	0.091	0.010	3.175	-5.614	-2.523	0.946	-1.096	-2.940	-0.009
112	B	120	MET	0	0.043	0.088	4.291	-1.094	-0.971	0.004	0.009	-0.136	0.000
113	B	121	LEU	0	-0.110	-0.054	2.578	-1.212	0.016	0.500	-0.334	-1.394	0.000
114	B	122	ALA	0	-0.028	0.006	2.589	-4.251	-1.828	0.708	-0.919	-2.212	-0.005
115	B	123	GLU	-1	-0.903	-0.944	3.462	-0.367	-0.212	0.060	0.075	-0.290	0.000
116	B	124	PHE	0	-0.109	-0.052	2.581	-3.931	-1.120	2.663	-0.982	-4.491	0.003
117	B	125	ASP	-1	-0.813	-0.924	7.093	-0.261	-0.261	0.000	0.000	0.000	0.000
118	B	126	GLY	0	0.023	-0.013	6.683	0.550	0.550	0.000	0.000	0.000	0.000
119	B	127	VAL	0	-0.047	-0.010	2.120	-1.680	-1.190	2.023	-0.493	-2.019	-0.002
120	B	128	VAL	0	-0.004	-0.008	5.402	1.126	1.126	0.000	0.000	0.000	0.000
121	B	129	GLY	0	-0.019	-0.001	6.025	-0.938	-0.938	0.000	0.000	0.000	0.000
122	B	130	MET	0	-0.056	-0.038	6.868	1.653	1.653	0.000	0.000	0.000	0.000
123	B	131	GLY	0	0.015	0.003	6.097	0.680	0.680	0.000	0.000	0.000	0.000
124	B	132	PHE	0	-0.021	0.006	7.163	0.863	0.863	0.000	0.000	0.000	0.000
125	B	133	ILE	0	0.076	0.058	6.680	-0.433	-0.433	0.000	0.000	0.000	0.000
126	B	134	GLU	-1	-0.936	-0.972	7.789	-2.071	-2.071	0.000	0.000	0.000	0.000
127	B	135	GLN	0	-0.016	-0.003	2.802	0.323	1.776	0.197	-0.333	-1.318	0.000
128	B	136	ALA	0	-0.027	-0.002	3.197	-2.337	-0.944	0.133	-0.712	-0.814	-0.006
129	B	137	ILE	0	-0.006	0.004	2.231	0.769	-0.407	3.967	-0.509	-2.282	0.005
130	B	138	GLY	0	0.000	-0.003	4.980	-0.053	-0.028	-0.001	-0.004	-0.020	0.000
131	B	139	ARG	1	0.895	0.939	7.748	1.291	1.291	0.000	0.000	0.000	0.000
132	B	140	VAL	0	-0.015	0.005	9.032	0.096	0.096	0.000	0.000	0.000	0.000
133	B	141	THR	0	-0.022	-0.012	9.921	-0.260	-0.260	0.000	0.000	0.000	0.000
134	B	142	PRO	0	0.060	0.045	8.524	0.076	0.076	0.000	0.000	0.000	0.000
135	B	143	ILE	0	0.063	0.016	10.651	0.275	0.275	0.000	0.000	0.000	0.000
136	B	144	PHE	0	0.009	0.005	12.397	0.211	0.211	0.000	0.000	0.000	0.000
137	B	145	ASP	-1	-0.820	-0.917	12.272	-2.179	-2.179	0.000	0.000	0.000	0.000
138	B	146	ASN	0	0.004	-0.012	14.996	0.319	0.319	0.000	0.000	0.000	0.000
139	B	147	ILE	0	-0.021	-0.007	16.052	0.174	0.174	0.000	0.000	0.000	0.000
140	B	148	ILE	0	-0.027	-0.014	17.634	0.154	0.154	0.000	0.000	0.000	0.000
141	B	149	SER	0	-0.047	-0.026	18.853	0.151	0.151	0.000	0.000	0.000	0.000
142	B	150	GLN	0	-0.104	-0.049	21.189	0.083	0.083	0.000	0.000	0.000	0.000
143	B	151	GLY	0	0.006	0.017	23.172	0.069	0.069	0.000	0.000	0.000	0.000
144	B	152	VAL	0	-0.026	-0.021	23.630	0.056	0.056	0.000	0.000	0.000	0.000
145	B	153	LEU	0	-0.070	-0.028	19.046	0.016	0.016	0.000	0.000	0.000	0.000
146	B	154	LYS	1	0.921	0.962	23.648	0.931	0.931	0.000	0.000	0.000	0.000
147	B	155	GLU	-1	-0.870	-0.943	22.471	-0.967	-0.967	0.000	0.000	0.000	0.000
148	B	156	ASP	-1	-0.885	-0.925	18.187	-1.769	-1.769	0.000	0.000	0.000	0.000
149	B	157	VAL	0	-0.018	-0.031	17.388	-0.100	-0.100	0.000	0.000	0.000	0.000
150	B	158	PHE	0	-0.013	-0.007	10.484	0.068	0.068	0.000	0.000	0.000	0.000
151	B	159	SER	0	0.006	0.004	14.378	-0.145	-0.145	0.000	0.000	0.000	0.000
152	B	160	PHE	0	-0.012	-0.012	8.165	-0.057	-0.057	0.000	0.000	0.000	0.000
153	B	161	TYR	0	0.019	0.007	13.352	0.155	0.155	0.000	0.000	0.000	0.000
154	B	162	TYR	0	-0.050	-0.035	6.563	0.047	0.047	0.000	0.000	0.000	0.000
155	B	163	ASN	0	0.050	0.023	13.420	0.209	0.209	0.000	0.000	0.000	0.000
156	B	164	ARG	1	0.924	0.916	13.952	0.671	0.671	0.000	0.000	0.000	0.000
157	B	165	ASP	-1	-0.815	-0.852	14.621	-0.508	-0.508	0.000	0.000	0.000	0.000
158	B	166	SER	0	-0.024	-0.031	16.284	-0.099	-0.099	0.000	0.000	0.000	0.000
159	B	167	GLU	-1	-0.828	-0.890	18.126	-0.364	-0.364	0.000	0.000	0.000	0.000
160	B	168	ASN	0	-0.069	-0.057	20.539	-0.033	-0.033	0.000	0.000	0.000	0.000
161	B	169	SER	0	0.002	-0.016	15.362	-0.091	-0.091	0.000	0.000	0.000	0.000
162	B	170	GLN	0	-0.125	-0.058	17.663	-0.057	-0.057	0.000	0.000	0.000	0.000
163	B	171	SER	0	-0.056	-0.015	19.789	0.033	0.033	0.000	0.000	0.000	0.000
164	B	172	LEU	0	-0.031	-0.015	17.810	-0.033	-0.033	0.000	0.000	0.000	0.000
165	B	173	GLY	0	0.061	0.045	14.513	0.037	0.037	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.042	-0.004	13.802	-0.099	-0.099	0.000	0.000	0.000	0.000
167	B	175	GLN	0	-0.089	-0.059	14.822	0.128	0.128	0.000	0.000	0.000	0.000
168	B	176	ILE	0	0.008	0.024	9.837	-0.068	-0.068	0.000	0.000	0.000	0.000
169	B	177	VAL	0	-0.048	-0.024	14.393	0.233	0.233	0.000	0.000	0.000	0.000
170	B	178	LEU	0	-0.018	-0.019	13.976	-0.112	-0.112	0.000	0.000	0.000	0.000
171	B	179	GLY	0	0.017	-0.020	17.743	0.181	0.181	0.000	0.000	0.000	0.000
172	B	180	GLY	0	-0.006	-0.010	19.581	0.149	0.149	0.000	0.000	0.000	0.000
173	B	181	SER	0	0.017	0.018	19.131	-0.128	-0.128	0.000	0.000	0.000	0.000
174	B	182	ASP	-1	-0.773	-0.884	20.463	-0.989	-0.989	0.000	0.000	0.000	0.000
175	B	183	PRO	0	0.003	-0.018	22.120	-0.008	-0.008	0.000	0.000	0.000	0.000
176	B	184	GLN	0	-0.061	-0.022	23.909	0.086	0.086	0.000	0.000	0.000	0.000
177	B	185	HIS	0	-0.034	-0.014	19.885	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	186	TYR	0	0.003	0.019	20.931	-0.028	-0.028	0.000	0.000	0.000	0.000
179	B	187	GLU	-1	-0.925	-0.946	22.796	-0.583	-0.583	0.000	0.000	0.000	0.000
180	B	188	GLY	0	-0.044	-0.022	25.352	-0.006	-0.006	0.000	0.000	0.000	0.000
181	B	189	ASN	0	-0.055	-0.047	25.883	-0.041	-0.041	0.000	0.000	0.000	0.000
182	B	190	PHE	0	0.033	0.030	18.898	0.012	0.012	0.000	0.000	0.000	0.000
183	B	191	HIS	0	-0.033	-0.026	21.623	0.087	0.087	0.000	0.000	0.000	0.000
184	B	192	TYR	0	-0.060	-0.042	19.151	0.006	0.006	0.000	0.000	0.000	0.000
185	B	193	ILE	0	-0.032	0.007	16.028	0.149	0.149	0.000	0.000	0.000	0.000
186	B	194	ASN	0	-0.025	-0.030	16.686	-0.180	-0.180	0.000	0.000	0.000	0.000
187	B	195	LEU	0	-0.024	-0.002	11.183	0.037	0.037	0.000	0.000	0.000	0.000
188	B	196	ILE	0	-0.077	-0.018	10.861	0.140	0.140	0.000	0.000	0.000	0.000
189	B	197	LYS	1	0.939	0.960	8.530	1.458	1.458	0.000	0.000	0.000	0.000
190	B	198	THR	0	0.020	0.022	11.310	-0.237	-0.237	0.000	0.000	0.000	0.000
191	B	199	GLY	0	0.018	0.006	9.622	0.176	0.176	0.000	0.000	0.000	0.000
192	B	200	VAL	0	-0.002	-0.015	4.510	-0.717	-0.627	-0.001	-0.006	-0.083	0.000
193	B	201	TRP	0	0.019	0.029	6.893	1.035	1.035	0.000	0.000	0.000	0.000
194	B	202	GLN	0	-0.071	-0.038	6.627	-0.184	-0.184	0.000	0.000	0.000	0.000
195	B	203	ILE	0	0.016	-0.005	8.809	0.149	0.149	0.000	0.000	0.000	0.000
196	B	204	GLN	0	0.017	-0.007	11.891	0.138	0.138	0.000	0.000	0.000	0.000
197	B	205	MET	0	-0.036	-0.001	13.473	-0.117	-0.117	0.000	0.000	0.000	0.000
198	B	206	LYS	1	0.851	0.884	15.818	0.552	0.552	0.000	0.000	0.000	0.000
199	B	207	GLY	0	0.082	0.045	18.447	0.043	0.043	0.000	0.000	0.000	0.000
200	B	208	VAL	0	-0.055	-0.044	16.629	-0.066	-0.066	0.000	0.000	0.000	0.000
201	B	209	SER	0	0.004	0.001	19.820	0.079	0.079	0.000	0.000	0.000	0.000
202	B	210	VAL	0	0.004	0.022	22.411	-0.020	-0.020	0.000	0.000	0.000	0.000
203	B	211	GLY	0	0.002	-0.006	24.665	0.018	0.018	0.000	0.000	0.000	0.000
204	B	212	SER	0	-0.058	-0.026	27.739	-0.022	-0.022	0.000	0.000	0.000	0.000
205	B	213	SER	0	0.014	0.010	28.517	-0.023	-0.023	0.000	0.000	0.000	0.000
206	B	214	THR	0	0.035	0.002	22.928	-0.008	-0.008	0.000	0.000	0.000	0.000
207	B	215	LEU	0	0.003	0.002	23.368	0.021	0.021	0.000	0.000	0.000	0.000
208	B	216	LEU	0	0.010	-0.006	18.584	0.061	0.061	0.000	0.000	0.000	0.000
209	B	221	CYS	0	-0.145	-0.058	13.652	-0.004	-0.004	0.000	0.000	0.000	0.000
210	B	218	GLU	-1	-0.882	-0.947	18.672	0.057	0.057	0.000	0.000	0.000	0.000
211	B	219	ASP	-1	-0.935	-0.945	20.653	0.027	0.027	0.000	0.000	0.000	0.000
212	B	220	GLY	0	-0.050	-0.010	18.177	-0.030	-0.030	0.000	0.000	0.000	0.000
213	B	222	LEU	0	-0.006	-0.001	9.167	-0.147	-0.147	0.000	0.000	0.000	0.000
214	B	223	ALA	0	0.047	0.022	9.840	0.211	0.211	0.000	0.000	0.000	0.000
215	B	224	LEU	0	-0.013	-0.014	2.992	-0.721	-0.110	0.151	-0.103	-0.659	-0.001
216	B	225	VAL	0	0.005	0.006	7.166	0.311	0.311	0.000	0.000	0.000	0.000
217	B	226	ASP	-1	-0.819	-0.921	2.588	-4.159	-8.250	10.563	-2.202	-4.270	-0.023
218	B	227	THR	0	0.002	-0.018	5.367	0.185	0.372	-0.001	-0.014	-0.173	0.000
219	B	228	GLY	0	0.033	0.035	2.287	1.203	1.180	2.235	-0.730	-1.481	0.000
220	B	229	ALA	0	-0.041	0.003	2.610	0.107	1.272	1.731	-0.122	-2.773	-0.017
221	B	230	SER	0	-0.004	-0.029	3.679	-1.151	-0.481	0.017	-0.119	-0.568	-0.001
222	B	231	TYR	0	-0.015	-0.026	5.716	-0.415	-0.415	0.000	0.000	0.000	0.000
223	B	232	ILE	0	-0.022	0.010	8.260	-0.203	-0.203	0.000	0.000	0.000	0.000
224	B	233	SER	0	-0.031	-0.027	8.155	0.537	0.537	0.000	0.000	0.000	0.000
225	B	234	GLY	0	0.085	0.034	10.434	-0.422	-0.422	0.000	0.000	0.000	0.000
226	B	235	SER	0	0.020	0.007	11.087	0.312	0.312	0.000	0.000	0.000	0.000
227	B	236	THR	0	0.018	-0.061	12.003	-0.064	-0.064	0.000	0.000	0.000	0.000
228	B	237	SER	0	0.005	0.000	14.417	-0.123	-0.123	0.000	0.000	0.000	0.000
229	B	238	SER	0	-0.035	-0.016	14.775	-0.177	-0.177	0.000	0.000	0.000	0.000
230	B	239	ILE	0	0.005	0.009	14.015	-0.127	-0.127	0.000	0.000	0.000	0.000
231	B	240	GLU	-1	-0.967	-0.968	16.899	1.053	1.053	0.000	0.000	0.000	0.000
232	B	241	LYS	1	0.935	0.966	19.800	-0.497	-0.497	0.000	0.000	0.000	0.000
233	B	242	LEU	0	-0.002	0.002	17.588	-0.072	-0.072	0.000	0.000	0.000	0.000
234	B	243	MET	0	-0.042	-0.035	16.570	-0.104	-0.104	0.000	0.000	0.000	0.000
235	B	244	GLU	-1	-1.006	-0.995	21.666	0.384	0.384	0.000	0.000	0.000	0.000
236	B	245	ALA	0	0.033	0.021	24.392	-0.046	-0.046	0.000	0.000	0.000	0.000
237	B	246	LEU	0	-0.053	-0.022	20.617	-0.046	-0.046	0.000	0.000	0.000	0.000
238	B	247	GLY	0	-0.012	0.014	24.482	-0.024	-0.024	0.000	0.000	0.000	0.000
239	B	248	ALA	0	-0.022	-0.014	20.240	0.019	0.019	0.000	0.000	0.000	0.000
240	B	249	LYS	1	0.932	0.961	21.812	-0.560	-0.560	0.000	0.000	0.000	0.000
241	B	250	LYS	1	0.927	0.969	16.072	-1.800	-1.800	0.000	0.000	0.000	0.000
242	B	251	ARG	1	0.924	0.977	15.548	-0.834	-0.834	0.000	0.000	0.000	0.000
243	B	252	LEU	0	-0.033	-0.018	17.784	-0.026	-0.026	0.000	0.000	0.000	0.000
244	B	253	PHE	0	0.022	0.003	13.305	0.019	0.019	0.000	0.000	0.000	0.000
245	B	254	ASP	-1	-0.834	-0.919	11.634	2.358	2.358	0.000	0.000	0.000	0.000
246	B	255	TYR	0	0.016	-0.001	14.711	-0.090	-0.090	0.000	0.000	0.000	0.000
247	B	256	VAL	0	-0.052	-0.036	16.229	-0.047	-0.047	0.000	0.000	0.000	0.000
248	B	257	VAL	0	0.070	0.047	18.748	0.008	0.008	0.000	0.000	0.000	0.000
249	B	258	LYS	1	0.923	0.961	21.477	-0.260	-0.260	0.000	0.000	0.000	0.000
250	B	296	CYS	0	-0.029	0.011	17.963	-0.045	-0.045	0.000	0.000	0.000	0.000
251	B	260	ASN	0	0.017	-0.014	23.063	-0.008	-0.008	0.000	0.000	0.000	0.000
252	B	261	GLU	-1	-0.897	-0.960	25.261	0.171	0.171	0.000	0.000	0.000	0.000
253	B	262	GLY	0	0.040	0.076	22.811	-0.011	-0.011	0.000	0.000	0.000	0.000
254	B	263	PRO	0	-0.019	-0.028	23.531	-0.017	-0.017	0.000	0.000	0.000	0.000
255	B	264	THR	0	-0.098	-0.058	26.094	-0.015	-0.015	0.000	0.000	0.000	0.000
256	B	265	LEU	0	-0.054	-0.027	21.856	0.017	0.017	0.000	0.000	0.000	0.000
257	B	266	PRO	0	-0.005	0.008	25.226	-0.041	-0.041	0.000	0.000	0.000	0.000
258	B	267	ASP	-1	-0.834	-0.907	24.135	-0.163	-0.163	0.000	0.000	0.000	0.000
259	B	268	ILE	0	-0.033	-0.018	18.927	0.053	0.053	0.000	0.000	0.000	0.000
260	B	269	SER	0	-0.008	0.013	21.257	-0.089	-0.089	0.000	0.000	0.000	0.000
261	B	270	PHE	0	0.030	0.018	15.844	0.056	0.056	0.000	0.000	0.000	0.000
262	B	271	HIS	0	0.066	0.038	19.028	-0.103	-0.103	0.000	0.000	0.000	0.000
263	B	272	LEU	0	0.026	0.009	15.088	-0.015	-0.015	0.000	0.000	0.000	0.000
264	B	273	GLY	0	0.047	0.013	18.678	-0.026	-0.026	0.000	0.000	0.000	0.000
265	B	274	GLY	0	-0.073	-0.036	20.791	0.014	0.014	0.000	0.000	0.000	0.000
266	B	275	LYS	1	0.890	0.982	22.612	0.659	0.659	0.000	0.000	0.000	0.000
267	B	276	GLU	-1	-0.862	-0.955	22.103	-0.323	-0.323	0.000	0.000	0.000	0.000
268	B	277	TYR	0	-0.034	-0.001	18.987	-0.036	-0.036	0.000	0.000	0.000	0.000
269	B	278	THR	0	0.030	-0.014	20.519	0.029	0.029	0.000	0.000	0.000	0.000
270	B	279	LEU	0	-0.059	-0.018	15.856	-0.073	-0.073	0.000	0.000	0.000	0.000
271	B	280	THR	0	0.042	0.024	20.561	0.080	0.080	0.000	0.000	0.000	0.000
272	B	281	SER	0	0.041	0.001	20.611	-0.042	-0.042	0.000	0.000	0.000	0.000
273	B	282	ALA	0	-0.004	-0.010	19.625	0.022	0.022	0.000	0.000	0.000	0.000
274	B	283	ASP	-1	-0.801	-0.896	17.701	-0.535	-0.535	0.000	0.000	0.000	0.000
275	B	284	TYR	0	-0.042	-0.038	15.440	-0.033	-0.033	0.000	0.000	0.000	0.000
276	B	285	VAL	0	-0.030	-0.005	15.734	0.167	0.167	0.000	0.000	0.000	0.000
277	B	286	PHE	0	-0.010	-0.014	9.581	-0.030	-0.030	0.000	0.000	0.000	0.000
278	B	287	GLN	0	-0.064	-0.030	15.272	-0.041	-0.041	0.000	0.000	0.000	0.000
279	B	288	GLU	-1	-0.873	-0.918	15.241	-0.066	-0.066	0.000	0.000	0.000	0.000
280	B	289	SER	0	-0.050	-0.032	18.668	-0.014	-0.014	0.000	0.000	0.000	0.000
281	B	290	TYR	0	0.105	0.036	21.970	0.035	0.035	0.000	0.000	0.000	0.000
282	B	291	SER	0	-0.004	-0.002	24.863	0.012	0.012	0.000	0.000	0.000	0.000
283	B	292	SER	0	0.007	-0.005	25.935	0.021	0.021	0.000	0.000	0.000	0.000
284	B	293	LYS	1	0.902	0.937	27.876	-0.118	-0.118	0.000	0.000	0.000	0.000
285	B	294	LYS	1	0.936	0.981	22.365	-0.171	-0.171	0.000	0.000	0.000	0.000
286	B	295	LEU	0	0.017	0.001	20.068	0.006	0.006	0.000	0.000	0.000	0.000
287	B	297	THR	0	0.042	0.022	12.525	-0.003	-0.003	0.000	0.000	0.000	0.000
288	B	298	LEU	0	0.028	0.011	14.322	-0.128	-0.128	0.000	0.000	0.000	0.000
289	B	299	ALA	0	0.008	0.024	11.203	0.187	0.187	0.000	0.000	0.000	0.000
290	B	300	ILE	0	0.004	0.012	11.905	-0.147	-0.147	0.000	0.000	0.000	0.000
291	B	301	HIS	0	0.003	0.008	9.904	0.051	0.051	0.000	0.000	0.000	0.000
292	B	302	ALA	0	-0.016	-0.015	11.937	-0.240	-0.240	0.000	0.000	0.000	0.000
293	B	303	MET	0	-0.013	-0.011	5.242	0.628	0.628	0.000	0.000	0.000	0.000
294	B	304	ASP	-1	-0.812	-0.848	8.291	1.804	1.804	0.000	0.000	0.000	0.000
295	B	305	ILE	0	0.002	0.003	2.770	-0.141	0.732	0.331	-0.171	-1.033	0.001
296	B	306	PRO	0	0.006	-0.001	3.842	-1.154	-0.901	0.002	-0.031	-0.224	0.000
297	B	307	PRO	0	0.011	0.025	5.274	-0.261	-0.261	0.000	0.000	0.000	0.000
298	B	308	PRO	0	-0.027	-0.034	5.765	0.254	0.254	0.000	0.000	0.000	0.000
299	B	309	THR	0	0.009	0.002	2.278	-1.372	-1.002	2.464	-0.758	-2.076	-0.004
300	B	310	GLY	0	0.023	0.021	4.645	-0.307	-0.228	-0.001	-0.014	-0.064	0.000
301	B	311	PRO	0	-0.013	-0.031	6.964	-0.084	-0.084	0.000	0.000	0.000	0.000
302	B	312	THR	0	-0.056	-0.033	5.093	-0.423	-0.423	0.000	0.000	0.000	0.000
303	B	313	TRP	0	0.017	0.019	8.105	0.424	0.424	0.000	0.000	0.000	0.000
304	B	314	ALA	0	0.003	0.003	6.451	-0.364	-0.364	0.000	0.000	0.000	0.000
305	B	315	LEU	0	-0.035	-0.015	8.497	0.420	0.420	0.000	0.000	0.000	0.000
306	B	316	GLY	0	0.073	0.037	6.982	-0.536	-0.536	0.000	0.000	0.000	0.000
307	B	317	ALA	0	0.002	-0.023	7.394	0.202	0.202	0.000	0.000	0.000	0.000
308	B	318	THR	0	-0.065	-0.055	9.365	0.114	0.114	0.000	0.000	0.000	0.000
309	B	319	PHE	0	-0.014	-0.002	11.417	0.149	0.149	0.000	0.000	0.000	0.000
310	B	320	ILE	0	-0.008	-0.004	8.737	0.044	0.044	0.000	0.000	0.000	0.000
311	B	321	ARG	1	0.844	0.944	9.610	1.262	1.262	0.000	0.000	0.000	0.000
312	B	322	LYS	1	0.762	0.887	14.745	0.704	0.704	0.000	0.000	0.000	0.000
313	B	323	PHE	0	-0.037	-0.035	15.889	0.134	0.134	0.000	0.000	0.000	0.000
314	B	324	TYR	0	0.110	0.080	15.415	-0.250	-0.250	0.000	0.000	0.000	0.000
315	B	325	THR	0	-0.004	-0.020	12.248	0.049	0.049	0.000	0.000	0.000	0.000
316	B	326	GLU	-1	-0.845	-0.915	14.852	-1.544	-1.544	0.000	0.000	0.000	0.000
317	B	327	PHE	0	-0.005	-0.009	9.350	0.028	0.028	0.000	0.000	0.000	0.000
318	B	328	ASP	-1	-0.744	-0.887	14.199	-1.322	-1.322	0.000	0.000	0.000	0.000
319	B	329	ARG	1	0.931	0.969	12.710	2.293	2.293	0.000	0.000	0.000	0.000
320	B	330	ARG	1	0.922	0.981	16.553	1.114	1.114	0.000	0.000	0.000	0.000
321	B	331	ASN	0	-0.083	-0.056	19.549	0.154	0.154	0.000	0.000	0.000	0.000
322	B	332	ASN	0	-0.033	-0.006	14.786	-0.090	-0.090	0.000	0.000	0.000	0.000
323	B	333	ARG	1	0.889	0.954	15.987	1.234	1.234	0.000	0.000	0.000	0.000
324	B	334	ILE	0	0.016	0.012	11.439	-0.186	-0.186	0.000	0.000	0.000	0.000
325	B	335	GLY	0	0.002	0.000	15.792	0.214	0.214	0.000	0.000	0.000	0.000
326	B	336	PHE	0	0.002	-0.002	13.313	-0.130	-0.130	0.000	0.000	0.000	0.000
327	B	337	ALA	0	0.044	0.007	18.317	0.120	0.120	0.000	0.000	0.000	0.000
328	B	338	LEU	0	-0.038	-0.002	19.694	-0.079	-0.079	0.000	0.000	0.000	0.000
329	B	339	ALA	0	0.006	-0.002	18.182	-0.009	-0.009	0.000	0.000	0.000	0.000
330	B	340	ARG	0	-0.035	-0.019	20.318	-0.068	-0.068	0.000	0.000	0.000	0.000

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