FMO DATABASE

FMODB ID: 4NZJN

Calculation Name: 7JIW-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(acryloylamino)-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: VBY

PDB ID: 7JIW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-08-24

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4607246.816178
FMO2-HF: Nuclear repulsion	4480145.251272
FMO2-HF: Total energy	-127101.564906
FMO2-MP2: Total energy	-127464.237808

3D Structure

Snapshot

Ligand structure

VBY

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.
-145.331	-103.388	70.487	-34.339	-78.090	0.087

Interactive mode: IFIE and PIEDA for fragment #340(A:501:VBY )

Summations of interaction energy for fragment #340(A:501:VBY )

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.
-145.331	-103.388	70.487	-34.339	-78.09	-0.087

Interaction energy analysis for fragmet #340(A:501:VBY )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.048

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	7	VAL	1	0.729	0.866	38.816	0.183	0.183	0.000	0.000	0.000	0.000
2	A	8	PHE	0	0.068	0.038	37.701	0.004	0.004	0.000	0.000	0.000	0.000
3	A	9	THR	0	0.008	0.019	34.720	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	10	THR	0	0.040	0.013	31.061	-0.012	-0.012	0.000	0.000	0.000	0.000
5	A	11	VAL	0	0.023	0.006	28.767	0.006	0.006	0.000	0.000	0.000	0.000
6	A	12	ASP	-1	-0.765	-0.869	27.790	-0.501	-0.501	0.000	0.000	0.000	0.000
7	A	13	ASN	0	-0.081	-0.041	29.356	0.008	0.008	0.000	0.000	0.000	0.000
8	A	14	ILE	0	-0.051	-0.011	31.094	0.007	0.007	0.000	0.000	0.000	0.000
9	A	15	ASN	0	-0.009	-0.015	33.991	0.026	0.026	0.000	0.000	0.000	0.000
10	A	16	LEU	0	-0.055	-0.012	35.071	0.000	0.000	0.000	0.000	0.000	0.000
11	A	17	HIS	0	-0.006	-0.011	35.927	0.030	0.030	0.000	0.000	0.000	0.000
12	A	18	THR	0	-0.049	-0.023	39.254	0.004	0.004	0.000	0.000	0.000	0.000
13	A	19	GLN	0	0.016	0.011	38.925	0.015	0.015	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.036	-0.031	42.015	0.003	0.003	0.000	0.000	0.000	0.000
15	A	21	NME	0	0.030	0.039	41.638	0.002	0.002	0.000	0.000	0.000	0.000
16	A	24	ACE	0	-0.372	-0.398	45.104	0.065	0.065	0.000	0.000	0.000	0.000
17	A	25	MET	0	0.062	0.018	42.298	-0.064	-0.064	0.000	0.000	0.000	0.000
18	A	26	THR	0	0.251	0.341	36.740	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	27	TYR	0	0.072	0.046	34.843	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.001	-0.003	33.799	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	29	GLN	0	-0.063	-0.027	34.604	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	30	GLN	0	-0.022	-0.012	37.989	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	31	PHE	0	0.017	-0.012	34.900	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	32	GLY	0	0.048	0.049	32.770	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	33	PRO	0	-0.046	-0.039	27.766	0.007	0.007	0.000	0.000	0.000	0.000
26	A	34	THR	0	0.030	0.021	29.816	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	35	TYR	0	-0.043	-0.036	24.717	0.010	0.010	0.000	0.000	0.000	0.000
28	A	36	LEU	0	0.032	0.012	28.793	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	37	ASP	-1	-0.881	-0.946	27.773	-0.278	-0.278	0.000	0.000	0.000	0.000
30	A	38	GLY	0	0.032	0.017	24.144	0.002	0.002	0.000	0.000	0.000	0.000
31	A	39	ALA	0	-0.031	-0.011	24.192	0.006	0.006	0.000	0.000	0.000	0.000
32	A	40	ASP	-1	-0.827	-0.896	25.646	-0.164	-0.164	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.043	-0.024	27.502	0.034	0.034	0.000	0.000	0.000	0.000
34	A	42	THR	0	0.024	-0.006	28.970	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	43	LYS	1	0.937	0.959	29.498	0.016	0.016	0.000	0.000	0.000	0.000
36	A	44	ILE	0	-0.014	-0.004	31.764	0.012	0.012	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.979	0.983	35.220	0.026	0.026	0.000	0.000	0.000	0.000
38	A	46	PRO	0	0.050	0.023	38.181	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	47	HIS	0	0.002	0.006	36.808	0.008	0.008	0.000	0.000	0.000	0.000
40	A	48	ASN	0	0.038	0.011	41.173	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	49	SER	0	0.008	0.008	40.124	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	50	HIS	0	-0.043	-0.017	34.306	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.741	-0.881	38.807	-0.152	-0.152	0.000	0.000	0.000	0.000
44	A	52	GLY	0	-0.061	-0.031	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	LYS	1	0.853	0.929	36.136	0.154	0.154	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.051	0.015	33.131	0.013	0.013	0.000	0.000	0.000	0.000
47	A	55	PHE	0	-0.062	-0.036	32.397	0.003	0.003	0.000	0.000	0.000	0.000
48	A	56	TYR	0	0.033	0.021	26.273	0.006	0.006	0.000	0.000	0.000	0.000
49	A	57	VAL	0	-0.008	-0.008	30.042	0.031	0.031	0.000	0.000	0.000	0.000
50	A	58	LEU	0	-0.017	0.001	25.859	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	59	PRO	0	0.005	-0.009	27.718	0.021	0.021	0.000	0.000	0.000	0.000
52	A	60	ASN	0	-0.034	-0.010	30.484	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.816	-0.914	33.301	-0.284	-0.284	0.000	0.000	0.000	0.000
54	A	62	ASP	-1	-0.843	-0.914	34.132	-0.398	-0.398	0.000	0.000	0.000	0.000
55	A	63	THR	0	0.034	0.012	34.442	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	64	LEU	0	-0.005	0.009	32.297	-0.026	-0.026	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.820	0.895	30.002	0.330	0.330	0.000	0.000	0.000	0.000
58	A	66	VAL	0	0.009	0.017	29.883	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.704	-0.813	31.246	-0.412	-0.412	0.000	0.000	0.000	0.000
60	A	68	ALA	0	-0.004	-0.008	26.958	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	69	PHE	0	-0.034	-0.013	24.359	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.906	-0.953	27.080	-0.574	-0.574	0.000	0.000	0.000	0.000
63	A	71	TYR	0	-0.010	-0.013	26.503	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	72	TYR	0	-0.059	-0.056	22.394	-0.066	-0.066	0.000	0.000	0.000	0.000
65	A	73	HIS	0	-0.051	-0.013	22.286	-0.144	-0.144	0.000	0.000	0.000	0.000
66	A	74	THR	0	0.013	-0.003	19.731	-0.051	-0.051	0.000	0.000	0.000	0.000
67	A	75	THR	0	0.036	0.012	22.546	0.042	0.042	0.000	0.000	0.000	0.000
68	A	76	ASP	-1	-0.797	-0.837	17.830	-0.756	-0.756	0.000	0.000	0.000	0.000
69	A	77	PRO	0	0.028	0.000	21.259	0.010	0.010	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.045	-0.037	18.292	0.034	0.034	0.000	0.000	0.000	0.000
71	A	79	PHE	0	0.003	0.010	17.467	0.040	0.040	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.052	0.028	19.593	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	81	GLY	0	0.059	0.036	21.442	0.016	0.016	0.000	0.000	0.000	0.000
74	A	82	ARG	1	0.782	0.870	14.326	1.056	1.056	0.000	0.000	0.000	0.000
75	A	83	TYR	0	0.029	0.009	17.104	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	84	MET	0	0.000	-0.003	18.871	0.032	0.032	0.000	0.000	0.000	0.000
77	A	85	SER	0	-0.039	-0.027	17.610	0.073	0.073	0.000	0.000	0.000	0.000
78	A	86	ALA	0	-0.011	0.006	15.333	0.060	0.060	0.000	0.000	0.000	0.000
79	A	87	LEU	0	0.023	0.018	16.663	0.038	0.038	0.000	0.000	0.000	0.000
80	A	88	ASN	0	-0.018	-0.012	19.773	0.042	0.042	0.000	0.000	0.000	0.000
81	A	89	HIS	0	-0.021	-0.002	16.383	0.131	0.131	0.000	0.000	0.000	0.000
82	A	90	THR	0	0.019	0.007	15.375	0.057	0.057	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.871	0.931	17.920	0.310	0.310	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.842	0.924	20.460	0.180	0.180	0.000	0.000	0.000	0.000
85	A	93	TRP	0	-0.025	-0.009	12.240	0.010	0.010	0.000	0.000	0.000	0.000
86	A	94	LYS	1	0.843	0.912	18.828	0.203	0.203	0.000	0.000	0.000	0.000
87	A	95	TYR	0	0.041	-0.007	16.995	-0.065	-0.065	0.000	0.000	0.000	0.000
88	A	96	PRO	0	-0.023	0.009	19.190	0.024	0.024	0.000	0.000	0.000	0.000
89	A	97	GLN	0	0.094	0.046	21.212	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	98	VAL	0	-0.012	-0.019	19.728	0.067	0.067	0.000	0.000	0.000	0.000
91	A	99	ASN	0	0.002	0.002	21.354	-0.108	-0.108	0.000	0.000	0.000	0.000
92	A	100	GLY	0	-0.007	-0.008	23.094	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.025	0.002	18.125	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	102	THR	0	0.015	0.006	19.753	0.066	0.066	0.000	0.000	0.000	0.000
95	A	103	SER	0	0.008	-0.007	16.223	-0.187	-0.187	0.000	0.000	0.000	0.000
96	A	104	ILE	0	-0.016	-0.018	13.034	0.028	0.028	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.896	0.963	15.113	0.047	0.047	0.000	0.000	0.000	0.000
98	A	106	TRP	0	-0.006	-0.008	10.465	-0.036	-0.036	0.000	0.000	0.000	0.000
99	A	107	ALA	0	-0.015	-0.013	12.647	0.116	0.116	0.000	0.000	0.000	0.000
100	A	108	ASP	-1	-0.832	-0.899	11.970	-0.184	-0.184	0.000	0.000	0.000	0.000
101	A	109	ASN	0	-0.007	0.000	6.814	-0.068	-0.068	0.000	0.000	0.000	0.000
102	A	110	ASN	0	0.030	0.007	7.283	-0.488	-0.488	0.000	0.000	0.000	0.000
103	A	111	CYS	0	-0.004	0.028	6.184	-0.404	-0.404	0.000	0.000	0.000	0.000
104	A	112	TYR	0	0.040	0.002	4.648	-0.584	-0.367	0.000	-0.013	-0.204	0.000
105	A	113	LEU	0	0.001	0.010	6.761	-0.164	-0.164	0.000	0.000	0.000	0.000
106	A	114	ALA	0	0.010	0.009	10.110	0.068	0.068	0.000	0.000	0.000	0.000
107	A	115	THR	0	0.004	0.002	7.878	0.187	0.187	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.026	0.026	10.043	0.056	0.056	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.013	0.001	11.542	0.180	0.180	0.000	0.000	0.000	0.000
110	A	118	LEU	0	-0.006	0.004	13.686	0.155	0.155	0.000	0.000	0.000	0.000
111	A	119	THR	0	0.003	-0.010	11.790	0.114	0.114	0.000	0.000	0.000	0.000
112	A	120	LEU	0	0.005	0.003	14.276	0.123	0.123	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.065	-0.021	16.726	0.230	0.230	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.060	-0.030	15.997	0.220	0.220	0.000	0.000	0.000	0.000
115	A	123	ILE	0	-0.049	-0.019	15.224	0.038	0.038	0.000	0.000	0.000	0.000
116	A	124	GLU	-1	-0.878	-0.921	19.273	-0.897	-0.897	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.018	-0.012	17.486	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	126	LYS	1	1.019	1.012	21.514	0.864	0.864	0.000	0.000	0.000	0.000
119	A	127	PHE	0	-0.001	-0.014	17.794	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	128	ASN	0	-0.019	-0.015	22.433	0.148	0.148	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.041	0.025	21.051	0.064	0.064	0.000	0.000	0.000	0.000
122	A	130	PRO	0	0.022	0.012	24.348	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	131	ALA	0	0.029	0.027	23.240	0.000	0.000	0.000	0.000	0.000	0.000
124	A	132	LEU	0	-0.058	-0.028	17.951	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	GLN	0	0.009	0.012	22.031	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.822	-0.888	24.837	-0.617	-0.617	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.038	-0.021	21.837	0.034	0.034	0.000	0.000	0.000	0.000
128	A	136	TYR	0	-0.022	-0.034	19.950	0.020	0.020	0.000	0.000	0.000	0.000
129	A	137	TYR	0	0.001	-0.009	22.497	0.020	0.020	0.000	0.000	0.000	0.000
130	A	138	ARG	1	0.983	0.985	25.186	0.575	0.575	0.000	0.000	0.000	0.000
131	A	139	ALA	0	-0.017	-0.009	20.376	0.037	0.037	0.000	0.000	0.000	0.000
132	A	140	ARG	1	0.827	0.921	22.155	0.970	0.970	0.000	0.000	0.000	0.000
133	A	141	ALA	0	-0.045	-0.006	23.756	0.038	0.038	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.017	0.016	24.060	0.054	0.054	0.000	0.000	0.000	0.000
135	A	143	GLU	-1	-0.988	-0.978	23.859	-0.423	-0.423	0.000	0.000	0.000	0.000
136	A	144	ALA	0	0.046	0.022	19.050	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	145	ALA	0	0.004	0.017	19.087	-0.092	-0.092	0.000	0.000	0.000	0.000
138	A	146	ASN	0	0.049	0.023	18.949	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	147	PHE	0	0.035	0.030	17.835	-0.069	-0.069	0.000	0.000	0.000	0.000
140	A	148	CYS	0	-0.022	-0.009	14.764	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.039	-0.013	14.617	-0.111	-0.111	0.000	0.000	0.000	0.000
142	A	150	LEU	0	0.019	0.011	15.848	-0.062	-0.062	0.000	0.000	0.000	0.000
143	A	151	ILE	0	0.007	0.011	11.605	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	152	LEU	0	-0.020	-0.002	9.892	-0.232	-0.232	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.021	0.013	11.920	-0.095	-0.095	0.000	0.000	0.000	0.000
146	A	154	TYR	0	-0.030	-0.048	14.265	0.006	0.006	0.000	0.000	0.000	0.000
147	A	155	CYS	0	-0.086	-0.029	8.972	-0.298	-0.298	0.000	0.000	0.000	0.000
148	A	156	ASN	0	-0.047	-0.006	9.306	0.012	0.012	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.849	0.942	3.424	2.058	2.390	0.004	-0.040	-0.296	0.000
150	A	158	THR	0	-0.018	-0.012	9.108	0.098	0.098	0.000	0.000	0.000	0.000
151	A	159	VAL	0	0.018	-0.003	9.775	-0.076	-0.076	0.000	0.000	0.000	0.000
152	A	160	GLY	0	-0.030	0.000	10.005	0.200	0.200	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.832	-0.899	5.642	0.325	0.325	0.000	0.000	0.000	0.000
154	A	162	LEU	0	0.009	0.024	2.840	-1.850	-0.658	0.132	-0.323	-1.001	0.000
155	A	163	GLY	0	0.041	0.009	2.698	-3.754	-1.429	1.708	-1.329	-2.704	-0.013
156	A	164	ASP	-1	-0.712	-0.814	1.838	-45.095	-41.622	16.809	-7.384	-12.898	-0.068
157	A	165	VAL	0	0.009	-0.005	3.917	0.846	1.415	0.060	0.037	-0.667	0.002
158	A	166	ARG	1	0.870	0.919	4.113	13.817	14.340	0.000	-0.025	-0.498	0.000
159	A	167	GLU	-1	-0.808	-0.862	1.825	-37.174	-39.090	12.519	-5.051	-5.552	-0.059
160	A	168	THR	0	-0.006	-0.016	6.484	1.913	1.913	0.000	0.000	0.000	0.000
161	A	169	MET	0	-0.029	-0.020	9.214	0.944	0.944	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.004	-0.002	9.335	0.947	0.947	0.000	0.000	0.000	0.000
163	A	171	TYR	0	0.035	0.010	8.039	0.756	0.756	0.000	0.000	0.000	0.000
164	A	172	LEU	0	-0.010	-0.001	11.990	0.528	0.528	0.000	0.000	0.000	0.000
165	A	173	PHE	0	0.008	-0.016	12.597	0.316	0.316	0.000	0.000	0.000	0.000
166	A	174	GLN	0	-0.032	-0.010	11.461	0.492	0.492	0.000	0.000	0.000	0.000
167	A	175	HIS	0	-0.051	-0.018	15.478	0.360	0.360	0.000	0.000	0.000	0.000
168	A	176	ALA	0	0.001	-0.005	18.885	0.162	0.162	0.000	0.000	0.000	0.000
169	A	177	ASN	0	-0.091	-0.044	20.818	0.018	0.018	0.000	0.000	0.000	0.000
170	A	178	LEU	0	0.025	-0.008	18.044	0.011	0.011	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.859	-0.918	22.483	-1.061	-1.061	0.000	0.000	0.000	0.000
172	A	180	SER	0	-0.061	-0.040	25.330	0.047	0.047	0.000	0.000	0.000	0.000
173	A	181	CYS	0	-0.055	0.000	21.614	0.028	0.028	0.000	0.000	0.000	0.000
174	A	182	LYS	1	0.894	0.948	23.660	0.688	0.688	0.000	0.000	0.000	0.000
175	A	183	ARG	1	0.862	0.947	15.538	1.548	1.548	0.000	0.000	0.000	0.000
176	A	184	VAL	0	-0.016	0.009	22.522	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.015	0.005	18.255	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	ASN	0	0.015	-0.007	22.654	0.017	0.017	0.000	0.000	0.000	0.000
179	A	187	VAL	0	-0.011	-0.010	21.019	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	188	VAL	0	0.042	0.021	23.574	0.038	0.038	0.000	0.000	0.000	0.000
181	A	189	CYS	0	-0.066	-0.038	24.970	0.032	0.032	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.957	0.966	26.389	0.203	0.203	0.000	0.000	0.000	0.000
183	A	191	THR	0	0.024	0.020	29.174	0.013	0.013	0.000	0.000	0.000	0.000
184	A	192	CYS	0	0.020	-0.001	26.900	0.013	0.013	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.059	0.047	29.199	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	194	GLN	0	0.012	0.005	27.899	-0.039	-0.039	0.000	0.000	0.000	0.000
187	A	195	GLN	0	0.002	0.008	25.178	0.040	0.040	0.000	0.000	0.000	0.000
188	A	196	GLN	0	0.035	0.014	25.559	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	197	THR	0	-0.040	-0.018	21.669	0.006	0.006	0.000	0.000	0.000	0.000
190	A	198	THR	0	-0.021	-0.015	23.826	0.002	0.002	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.002	0.006	17.747	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.987	0.975	21.674	1.010	1.010	0.000	0.000	0.000	0.000
193	A	201	GLY	0	0.052	0.044	20.447	-0.106	-0.106	0.000	0.000	0.000	0.000
194	A	202	VAL	0	0.050	0.005	14.004	0.019	0.019	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.920	-0.958	15.466	-2.013	-2.013	0.000	0.000	0.000	0.000
196	A	204	ALA	0	-0.050	-0.028	16.858	0.066	0.066	0.000	0.000	0.000	0.000
197	A	205	VAL	0	0.022	0.018	15.124	0.107	0.107	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.013	0.016	9.353	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	207	TYR	0	0.001	-0.002	11.950	0.212	0.212	0.000	0.000	0.000	0.000
200	A	208	MET	0	0.023	0.024	3.289	-0.719	-0.151	0.053	-0.104	-0.518	0.000
201	A	209	GLY	0	-0.046	-0.032	8.296	0.314	0.314	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.049	-0.032	9.329	0.468	0.468	0.000	0.000	0.000	0.000
203	A	211	LEU	0	0.059	0.044	7.249	-0.341	-0.341	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.026	0.009	11.212	-0.077	-0.077	0.000	0.000	0.000	0.000
205	A	213	TYR	0	0.012	-0.049	15.089	-0.046	-0.046	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.811	-0.899	17.377	-0.471	-0.471	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.025	-0.023	17.090	0.060	0.060	0.000	0.000	0.000	0.000
208	A	216	PHE	0	-0.015	-0.008	15.782	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.860	0.936	18.291	0.662	0.662	0.000	0.000	0.000	0.000
210	A	218	LYS	1	0.846	0.915	21.811	0.406	0.406	0.000	0.000	0.000	0.000
211	A	219	GLY	0	0.014	0.024	20.783	0.046	0.046	0.000	0.000	0.000	0.000
212	A	220	VAL	0	-0.046	-0.018	15.334	0.050	0.050	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.035	-0.025	17.200	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	222	ILE	0	-0.001	0.005	14.591	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	223	PRO	0	0.036	0.004	15.239	0.069	0.069	0.000	0.000	0.000	0.000
216	A	224	CYS	0	-0.009	0.012	18.216	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	225	THR	0	0.064	0.017	21.611	0.046	0.046	0.000	0.000	0.000	0.000
218	A	226	CYS	0	-0.071	-0.021	22.819	0.045	0.045	0.000	0.000	0.000	0.000
219	A	227	GLY	0	0.063	0.034	23.178	0.039	0.039	0.000	0.000	0.000	0.000
220	A	228	LYS	1	0.863	0.918	22.611	0.192	0.192	0.000	0.000	0.000	0.000
221	A	229	GLN	0	0.022	0.013	17.074	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.036	-0.016	20.657	0.031	0.031	0.000	0.000	0.000	0.000
223	A	231	THR	0	-0.002	0.001	20.657	0.021	0.021	0.000	0.000	0.000	0.000
224	A	232	LYS	1	0.945	0.996	15.069	1.178	1.178	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.055	0.025	19.863	0.019	0.019	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.027	0.002	20.333	-0.037	-0.037	0.000	0.000	0.000	0.000
227	A	235	VAL	0	-0.012	-0.016	22.331	0.060	0.060	0.000	0.000	0.000	0.000
228	A	236	GLN	0	0.014	-0.021	25.056	0.043	0.043	0.000	0.000	0.000	0.000
229	A	237	GLN	0	-0.034	-0.020	19.817	-0.066	-0.066	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.824	-0.877	23.930	-0.623	-0.623	0.000	0.000	0.000	0.000
231	A	239	SER	0	0.025	-0.015	19.960	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	240	PRO	0	0.047	0.026	21.630	0.037	0.037	0.000	0.000	0.000	0.000
233	A	241	PHE	0	-0.014	0.000	15.261	0.030	0.030	0.000	0.000	0.000	0.000
234	A	242	VAL	0	-0.024	0.004	16.075	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.035	0.002	7.529	0.136	0.136	0.000	0.000	0.000	0.000
236	A	244	MET	0	-0.076	-0.015	11.410	-0.121	-0.121	0.000	0.000	0.000	0.000
237	A	245	SER	0	0.030	-0.012	5.939	0.031	0.031	0.000	0.000	0.000	0.000
238	A	246	ALA	0	0.001	-0.012	6.070	0.225	0.225	0.000	0.000	0.000	0.000
239	A	247	PRO	0	0.019	0.022	2.716	-3.453	-0.632	0.857	-1.012	-2.666	0.011
240	A	248	PRO	0	-0.023	0.004	2.434	-7.203	-3.748	5.690	-1.760	-7.384	0.018
241	A	249	ALA	0	0.008	0.011	4.962	0.348	0.485	0.000	-0.019	-0.117	0.000
242	A	250	GLN	0	-0.030	-0.020	8.589	-0.572	-0.572	0.000	0.000	0.000	0.000
243	A	251	TYR	0	-0.027	-0.026	10.870	-0.064	-0.064	0.000	0.000	0.000	0.000
244	A	252	GLU	-1	-0.869	-0.933	12.747	0.085	0.085	0.000	0.000	0.000	0.000
245	A	253	LEU	0	-0.039	-0.005	12.228	-0.078	-0.078	0.000	0.000	0.000	0.000
246	A	254	LYS	1	0.817	0.905	16.222	0.125	0.125	0.000	0.000	0.000	0.000
247	A	255	HIS	0	0.029	0.005	19.888	-0.053	-0.053	0.000	0.000	0.000	0.000
248	A	256	GLY	0	0.019	0.020	21.685	0.025	0.025	0.000	0.000	0.000	0.000
249	A	257	THR	0	-0.075	-0.040	19.508	-0.028	-0.028	0.000	0.000	0.000	0.000
250	A	258	PHE	0	-0.038	-0.017	14.673	-0.043	-0.043	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.028	-0.002	17.117	0.070	0.070	0.000	0.000	0.000	0.000
252	A	260	CYS	0	-0.002	0.004	12.972	0.075	0.075	0.000	0.000	0.000	0.000
253	A	261	ALA	0	0.008	0.007	10.537	-0.104	-0.104	0.000	0.000	0.000	0.000
254	A	262	SER	0	-0.002	-0.003	5.890	0.402	0.402	0.000	0.000	0.000	0.000
255	A	263	GLU	-1	-0.811	-0.881	7.067	0.183	0.183	0.000	0.000	0.000	0.000
256	A	264	TYR	0	-0.029	-0.032	2.569	-8.397	-2.796	4.137	-2.275	-7.462	-0.023
257	A	265	THR	0	-0.017	-0.011	5.586	0.938	0.938	0.000	0.000	0.000	0.000
258	A	266	GLY	0	0.029	0.014	5.820	0.188	0.188	0.000	0.000	0.000	0.000
259	A	267	ASN	0	0.003	-0.008	3.482	-1.748	-0.709	0.022	-0.480	-0.581	-0.003
260	A	268	TYR	0	0.057	0.034	2.491	-14.198	-2.738	6.696	-4.555	-13.601	0.023
261	A	269	GLN	0	0.005	0.008	1.837	-21.345	-20.347	16.097	-7.045	-10.050	0.067
262	A	270	CYS	0	-0.024	-0.026	3.016	-6.814	-7.973	0.534	2.599	-1.975	-0.004
263	A	271	GLY	0	0.012	0.032	3.631	-1.973	-1.722	0.001	-0.039	-0.213	0.000
264	A	272	HIS	0	-0.013	-0.019	4.903	-1.194	-1.020	0.000	-0.006	-0.168	0.000
265	A	273	TYR	0	0.013	-0.023	2.434	-2.679	-0.643	1.563	-0.872	-2.727	-0.007
266	A	274	LYS	1	0.871	0.949	7.134	0.025	0.025	0.000	0.000	0.000	0.000
267	A	275	HIS	0	0.025	0.013	9.354	-0.118	-0.118	0.000	0.000	0.000	0.000
268	A	276	ILE	0	0.007	0.018	11.831	0.251	0.251	0.000	0.000	0.000	0.000
269	A	277	THR	0	-0.004	-0.027	14.024	-0.128	-0.128	0.000	0.000	0.000	0.000
270	A	278	SER	0	0.001	-0.007	16.861	0.143	0.143	0.000	0.000	0.000	0.000
271	A	279	LYS	1	0.863	0.928	19.803	0.584	0.584	0.000	0.000	0.000	0.000
272	A	280	GLU	-1	-0.762	-0.873	23.137	-0.299	-0.299	0.000	0.000	0.000	0.000
273	A	281	THR	0	-0.014	-0.015	23.432	0.049	0.049	0.000	0.000	0.000	0.000
274	A	282	LEU	0	-0.012	0.014	18.043	-0.070	-0.070	0.000	0.000	0.000	0.000
275	A	283	TYR	0	-0.016	-0.035	19.107	0.094	0.094	0.000	0.000	0.000	0.000
276	A	284	CYS	0	-0.028	-0.009	13.866	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	285	ILE	0	0.017	-0.005	15.085	0.077	0.077	0.000	0.000	0.000	0.000
278	A	286	ASP	-1	-0.825	-0.916	13.092	-0.224	-0.224	0.000	0.000	0.000	0.000
279	A	287	GLY	0	0.048	0.018	14.042	0.114	0.114	0.000	0.000	0.000	0.000
280	A	288	ALA	0	-0.039	-0.022	15.200	-0.043	-0.043	0.000	0.000	0.000	0.000
281	A	289	LEU	0	-0.043	-0.010	17.892	0.026	0.026	0.000	0.000	0.000	0.000
282	A	290	LEU	0	-0.004	0.005	18.341	-0.072	-0.072	0.000	0.000	0.000	0.000
283	A	291	THR	0	-0.015	-0.002	18.887	0.034	0.034	0.000	0.000	0.000	0.000
284	A	292	LYS	1	0.877	0.937	20.205	0.142	0.142	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.035	-0.022	20.257	0.049	0.049	0.000	0.000	0.000	0.000
286	A	294	SER	0	0.024	0.014	22.084	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.831	-0.905	21.084	-0.107	-0.107	0.000	0.000	0.000	0.000
288	A	296	TYR	0	-0.007	-0.033	11.853	0.005	0.005	0.000	0.000	0.000	0.000
289	A	297	LYS	1	0.886	0.931	15.239	-0.303	-0.303	0.000	0.000	0.000	0.000
290	A	298	GLY	0	0.042	0.025	12.485	0.050	0.050	0.000	0.000	0.000	0.000
291	A	299	PRO	0	-0.036	-0.001	7.387	-0.046	-0.046	0.000	0.000	0.000	0.000
292	A	300	ILE	0	0.031	0.020	7.335	-0.305	-0.305	0.000	0.000	0.000	0.000
293	A	301	THR	0	-0.004	-0.006	2.621	-1.895	-0.983	1.486	-0.574	-1.824	-0.005
294	A	302	ASP	-1	-0.676	-0.801	4.760	-7.323	-7.206	0.000	-0.006	-0.111	0.000
295	A	303	VAL	0	-0.008	0.000	7.516	0.432	0.432	0.000	0.000	0.000	0.000
296	A	304	PHE	0	0.025	0.005	9.782	-0.127	-0.127	0.000	0.000	0.000	0.000
297	A	305	TYR	0	-0.017	-0.040	13.837	0.308	0.308	0.000	0.000	0.000	0.000
298	A	306	LYS	1	0.899	0.936	17.578	0.883	0.883	0.000	0.000	0.000	0.000
299	A	307	GLU	-1	-0.821	-0.872	20.954	-0.766	-0.766	0.000	0.000	0.000	0.000
300	A	308	ASN	0	-0.039	-0.025	22.855	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	309	SER	0	-0.032	-0.036	26.083	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	310	TYR	0	0.012	0.022	24.740	0.051	0.051	0.000	0.000	0.000	0.000
303	A	311	THR	0	-0.005	-0.022	26.926	-0.028	-0.028	0.000	0.000	0.000	0.000
304	A	312	THR	0	-0.033	0.004	26.746	0.036	0.036	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.018	-0.015	28.603	0.013	0.013	0.000	0.000	0.000	0.000
306	A	314	ILE	0	-0.040	-0.027	26.816	0.030	0.030	0.000	0.000	0.000	0.000
307	A	315	LYS	0	0.054	0.040	30.718	-0.105	-0.105	0.000	0.000	0.000	0.000
308	A	601	HOH	0	-0.048	-0.044	36.837	0.006	0.006	0.000	0.000	0.000	0.000
309	A	602	HOH	0	-0.006	-0.017	3.095	-2.767	-2.126	0.085	-0.321	-0.405	-0.002
310	A	603	HOH	0	-0.024	-0.023	2.801	-1.906	-1.255	0.101	-0.359	-0.392	-0.002
311	A	604	HOH	0	-0.047	-0.041	13.331	0.052	0.052	0.000	0.000	0.000	0.000
312	A	605	HOH	0	-0.021	-0.024	12.474	0.000	0.000	0.000	0.000	0.000	0.000
313	A	606	HOH	0	-0.052	-0.049	2.710	2.783	4.784	0.100	-1.017	-1.083	-0.001
314	A	607	HOH	0	0.005	0.009	22.719	0.001	0.001	0.000	0.000	0.000	0.000
315	A	608	HOH	0	-0.040	-0.039	3.064	-1.300	-0.779	0.069	-0.253	-0.338	-0.001
316	A	609	HOH	0	-0.008	-0.010	7.297	-0.157	-0.157	0.000	0.000	0.000	0.000
317	A	610	HOH	0	-0.035	-0.029	23.266	0.001	0.001	0.000	0.000	0.000	0.000
318	A	611	HOH	0	-0.061	-0.049	31.032	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	612	HOH	0	-0.034	-0.035	2.396	-1.043	1.324	1.736	-1.904	-2.199	-0.020
320	A	613	HOH	0	0.002	0.001	15.471	0.037	0.037	0.000	0.000	0.000	0.000
321	A	614	HOH	0	0.007	-0.019	3.436	0.749	1.246	0.025	-0.170	-0.352	0.000
322	A	615	HOH	0	-0.013	-0.026	9.268	0.003	0.003	0.000	0.000	0.000	0.000
323	A	616	HOH	0	-0.023	-0.020	15.129	0.044	0.044	0.000	0.000	0.000	0.000
324	A	617	HOH	0	-0.038	-0.032	29.574	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	618	HOH	0	-0.048	-0.045	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	619	HOH	0	-0.001	-0.009	9.079	0.198	0.198	0.000	0.000	0.000	0.000
327	A	620	HOH	0	0.026	0.018	25.104	-0.015	-0.015	0.000	0.000	0.000	0.000
328	A	621	HOH	0	-0.011	-0.011	5.182	-0.287	-0.287	0.000	0.000	0.000	0.000
329	A	622	HOH	0	0.015	0.005	14.854	-0.023	-0.023	0.000	0.000	0.000	0.000
330	A	623	HOH	0	0.028	0.017	25.761	-0.011	-0.011	0.000	0.000	0.000	0.000
331	A	624	HOH	0	-0.012	-0.014	14.475	0.024	0.024	0.000	0.000	0.000	0.000
332	A	625	HOH	0	-0.010	-0.017	11.859	0.021	0.021	0.000	0.000	0.000	0.000
333	A	626	HOH	0	0.030	0.010	17.103	-0.028	-0.028	0.000	0.000	0.000	0.000
334	A	627	HOH	0	0.021	0.016	16.889	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	628	HOH	0	-0.014	-0.015	3.473	-0.718	-0.578	0.003	-0.039	-0.104	0.000
336	A	629	HOH	0	0.028	0.015	23.588	-0.024	-0.024	0.000	0.000	0.000	0.000
337	A	630	HOH	0	0.004	-0.006	11.050	-0.122	-0.122	0.000	0.000	0.000	0.000
338	A	631	HOH	0	-0.032	-0.022	11.602	-0.148	-0.148	0.000	0.000	0.000	0.000
339	A	632	HOH	0	0.048	0.033	9.395	-0.152	-0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #340(A:501:VBY )