FMO DATABASE

FMODB ID: 9GLG2

Calculation Name: 7VJX-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VJX

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	326
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4214297.792547
FMO2-HF: Nuclear repulsion	4092524.63069
FMO2-HF: Total energy	-121773.161857
FMO2-MP2: Total energy	-122114.98476

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE)

Summations of interaction energy for fragment #1(B:3:PHE)

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.
-20.228	-11.262	21.101	-8.453	-21.613	0.005

Interaction energy analysis for fragmet #1(B:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.007

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].
3	B	5	LYS	1	0.839	0.910	3.807	0.199	2.501	-0.032	-1.058	-1.212	0.006
4	B	6	MET	0	-0.041	-0.015	5.696	-0.137	-0.137	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.010	0.012	8.293	-0.242	-0.242	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.014	-0.017	11.978	0.120	0.120	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.010	-0.007	14.087	-0.023	-0.023	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.025	-0.017	16.617	-0.033	-0.033	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.040	0.027	19.720	-0.032	-0.032	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.906	0.943	20.240	-0.212	-0.212	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.013	0.006	21.152	-0.020	-0.020	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.800	-0.868	21.721	0.231	0.231	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.045	-0.010	25.573	-0.010	-0.010	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.032	-0.012	27.476	-0.011	-0.011	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.024	0.010	26.423	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.011	-0.004	29.537	0.003	0.003	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.006	-0.003	32.334	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.008	-0.002	34.748	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.037	0.019	36.818	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.042	-0.003	39.609	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	0.000	0.005	41.941	-0.003	-0.003	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.008	-0.011	41.814	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.014	0.011	36.667	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	-0.018	-0.022	35.291	0.001	0.001	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.050	-0.019	31.857	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.029	-0.027	28.869	0.014	0.014	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.008	0.002	30.976	-0.009	-0.009	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.015	-0.006	26.523	0.009	0.009	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.018	-0.014	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.014	0.005	27.623	0.009	0.009	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.729	-0.817	31.909	0.036	0.036	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.779	-0.870	34.941	0.032	0.032	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.024	-0.014	35.094	-0.004	-0.004	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.015	-0.014	33.977	0.005	0.005	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.021	-0.017	30.756	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.032	0.013	31.670	0.006	0.006	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.033	0.017	30.087	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.830	0.887	32.793	0.026	0.026	0.000	0.000	0.000	0.000
39	B	41	HIS	0	0.022	0.007	31.503	0.000	0.000	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.016	0.012	36.025	0.000	0.000	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.044	-0.022	37.571	0.002	0.002	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.058	-0.023	39.489	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.010	-0.033	40.335	0.001	0.001	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.012	-0.013	40.288	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.902	-0.952	41.324	-0.012	-0.012	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.868	-0.892	42.923	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.044	-0.028	35.887	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.004	0.016	39.679	-0.004	-0.004	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.024	-0.021	41.437	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.023	0.035	39.620	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	-0.004	-0.019	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.030	-0.012	37.115	0.004	0.004	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.861	-0.926	42.647	-0.016	-0.016	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.837	-0.897	45.034	-0.006	-0.006	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.009	-0.027	43.551	0.002	0.002	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.045	-0.037	42.147	0.003	0.003	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.011	0.007	45.395	0.002	0.002	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.791	0.893	48.960	0.006	0.006	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.865	0.957	44.196	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.044	0.019	47.965	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.007	-0.014	46.239	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	HIS	0	0.019	0.008	46.219	0.003	0.003	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.035	-0.013	46.259	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.022	0.017	40.613	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.023	-0.015	41.863	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.050	0.024	37.143	0.001	0.001	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.035	-0.011	37.862	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.055	0.032	35.385	0.002	0.002	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.029	0.015	35.214	0.003	0.003	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.040	-0.024	35.867	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	73	VAL	0	0.024	0.023	39.056	-0.005	-0.005	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.039	-0.034	40.146	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	75	LEU	0	-0.002	-0.003	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.956	0.982	41.749	-0.037	-0.037	0.000	0.000	0.000	0.000
75	B	77	VAL	0	-0.002	0.003	41.421	0.000	0.000	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.022	-0.021	43.975	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.001	-0.001	44.126	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.021	0.006	41.739	0.001	0.001	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.025	0.013	40.097	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	-0.006	0.018	38.038	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	-0.026	-0.007	33.323	0.004	0.004	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.011	-0.001	33.447	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.050	-0.033	32.401	0.002	0.002	0.000	0.000	0.000	0.000
84	B	86	VAL	0	0.002	-0.002	30.733	0.001	0.001	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.031	-0.006	33.974	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.872	0.933	34.239	0.000	0.000	0.000	0.000	0.000	0.000
87	B	89	LEU	0	-0.005	-0.008	37.133	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.828	0.912	38.430	-0.021	-0.021	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.003	-0.009	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.866	-0.942	41.462	0.038	0.038	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.049	-0.022	41.081	0.002	0.002	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.011	0.000	37.821	0.000	0.000	0.000	0.000	0.000	0.000
93	B	95	ASN	0	-0.001	0.005	31.685	0.008	0.008	0.000	0.000	0.000	0.000
94	B	96	PRO	0	-0.006	-0.004	34.622	0.001	0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.875	0.933	30.238	-0.107	-0.107	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.017	0.013	29.593	0.006	0.006	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.033	-0.003	25.670	0.001	0.001	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.892	0.924	25.822	-0.089	-0.089	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.044	-0.037	24.777	0.007	0.007	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.931	0.956	22.090	-0.014	-0.014	0.000	0.000	0.000	0.000
101	B	103	PHE	0	-0.008	-0.005	24.141	0.002	0.002	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.000	0.001	20.245	-0.005	-0.005	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.812	0.888	22.756	0.084	0.084	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.034	0.000	16.655	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.022	-0.003	18.105	0.000	0.000	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.008	-0.014	17.145	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.044	0.020	13.804	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	110	GLN	0	0.027	0.027	12.115	-0.062	-0.062	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.019	-0.024	8.518	0.048	0.048	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.032	-0.004	11.701	0.052	0.052	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.028	0.018	12.851	0.034	0.034	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.008	0.010	14.892	-0.017	-0.017	0.000	0.000	0.000	0.000
113	B	115	LEU	0	-0.001	0.000	17.834	0.036	0.036	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.026	0.024	20.565	-0.023	-0.023	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.054	-0.016	22.320	0.026	0.026	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.052	0.020	24.423	-0.020	-0.020	0.000	0.000	0.000	0.000
117	B	119	ASN	0	0.006	0.007	29.195	0.002	0.002	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.031	0.012	30.735	0.002	0.002	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.044	-0.005	29.362	0.008	0.008	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.019	-0.031	23.930	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.051	-0.017	24.034	0.003	0.003	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.027	0.007	19.977	0.021	0.021	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.025	-0.011	15.712	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	126	TYR	0	0.013	0.015	13.726	0.043	0.043	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.028	0.013	8.536	0.063	0.063	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.057	-0.014	11.128	-0.063	-0.063	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.060	0.018	10.551	0.012	0.012	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.044	0.003	12.581	0.027	0.027	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.781	0.864	12.303	0.414	0.414	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.061	0.019	15.902	0.036	0.036	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.075	-0.014	18.998	0.015	0.015	0.000	0.000	0.000	0.000
132	B	134	PHE	0	0.004	-0.012	20.611	0.020	0.020	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.025	-0.006	20.054	0.021	0.021	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.042	0.021	16.813	-0.027	-0.027	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.892	0.931	15.114	0.303	0.303	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.024	0.017	16.032	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.043	-0.018	18.136	-0.006	-0.006	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.053	-0.031	20.123	0.026	0.026	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.079	0.051	23.750	-0.009	-0.009	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.034	0.013	27.096	-0.003	-0.003	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.059	0.025	30.536	0.007	0.007	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.029	-0.020	25.479	0.004	0.004	0.000	0.000	0.000	0.000
143	B	145	CYS	0	-0.007	0.010	26.565	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.051	0.014	27.932	0.008	0.008	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.056	-0.020	23.191	0.012	0.012	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.013	0.011	22.735	-0.016	-0.016	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.010	-0.010	19.198	0.014	0.014	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.037	-0.042	17.521	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.027	0.004	13.319	0.003	0.003	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.071	-0.025	15.284	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.876	-0.922	15.717	0.055	0.055	0.000	0.000	0.000	0.000
152	B	154	TYR	0	-0.035	-0.027	17.676	0.037	0.037	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.898	-0.959	18.833	0.108	0.108	0.000	0.000	0.000	0.000
154	B	156	CYS	0	-0.029	0.000	21.194	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.019	-0.001	20.285	0.009	0.009	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.016	-0.008	19.131	-0.016	-0.016	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.057	0.025	19.860	0.002	0.002	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.000	0.019	17.708	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.037	0.026	20.498	-0.012	-0.012	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.021	0.020	22.374	0.017	0.017	0.000	0.000	0.000	0.000
161	B	163	HIS	0	0.013	0.012	23.238	-0.004	-0.004	0.000	0.000	0.000	0.000
162	B	164	HIS	1	0.784	0.873	25.189	0.031	0.031	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.025	0.007	27.286	0.008	0.008	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.888	-0.945	25.984	-0.040	-0.040	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.035	-0.009	25.377	0.002	0.002	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.036	0.012	27.072	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.063	-0.055	24.823	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.023	0.025	23.061	-0.013	-0.013	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.045	-0.008	20.171	-0.004	-0.004	0.000	0.000	0.000	0.000
170	B	172	HIS	0	0.060	0.039	21.246	0.022	0.022	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.027	0.008	22.219	-0.017	-0.017	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.004	-0.014	24.570	0.015	0.015	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.037	-0.017	25.518	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.736	-0.857	24.754	-0.045	-0.045	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.021	-0.018	24.619	0.005	0.005	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.842	-0.882	27.786	-0.012	-0.012	0.000	0.000	0.000	0.000
177	B	179	GLY	0	0.004	0.013	29.638	0.000	0.000	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.044	-0.037	28.611	-0.002	-0.002	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.053	0.001	27.724	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.068	-0.009	22.092	-0.010	-0.010	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.053	0.019	25.208	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.067	-0.031	26.616	0.008	0.008	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.025	-0.007	24.917	0.004	0.004	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.026	0.010	30.390	0.003	0.003	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.734	-0.827	32.876	-0.029	-0.029	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.854	0.914	33.952	0.035	0.035	0.000	0.000	0.000	0.000
187	B	189	GLN	0	0.006	0.010	34.908	-0.004	-0.004	0.000	0.000	0.000	0.000
188	B	190	THR	0	-0.009	-0.021	35.385	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	-0.004	0.006	34.583	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	192	GLN	0	-0.005	0.004	31.052	-0.005	-0.005	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.019	0.013	29.694	-0.002	-0.002	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.027	0.015	24.351	0.000	0.000	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.006	0.004	25.625	0.000	0.000	0.000	0.000	0.000	0.000
194	B	196	THR	0	0.006	-0.010	23.306	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.820	-0.896	17.866	-0.301	-0.301	0.000	0.000	0.000	0.000
196	B	198	THR	0	0.014	0.009	18.370	0.012	0.012	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.026	-0.012	12.809	-0.017	-0.017	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.059	-0.015	11.716	0.035	0.035	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.043	-0.003	11.828	-0.098	-0.098	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.005	0.005	11.648	-0.043	-0.043	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.018	0.000	8.148	0.014	0.014	0.000	0.000	0.000	0.000
202	B	204	VAL	0	0.000	0.026	7.415	-0.234	-0.234	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.004	0.000	8.568	-0.014	-0.014	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.015	0.014	6.307	0.068	0.068	0.000	0.000	0.000	0.000
205	B	207	TRP	0	-0.003	-0.004	2.457	-0.118	0.929	0.442	-0.318	-1.171	0.002
206	B	208	LEU	0	0.006	-0.004	5.333	0.424	0.472	-0.001	0.000	-0.046	0.000
207	B	209	TYR	0	-0.023	-0.034	7.782	0.078	0.078	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.043	0.025	3.131	-1.162	-0.096	0.580	-0.489	-1.158	0.005
209	B	211	ALA	0	-0.012	0.003	5.238	-0.413	-0.199	-0.001	-0.006	-0.207	0.000
210	B	212	VAL	0	-0.013	-0.008	6.989	-0.137	-0.137	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.018	-0.005	6.068	-0.017	-0.017	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.104	-0.059	3.045	-2.121	-0.989	0.058	-0.370	-0.819	-0.001
213	B	215	GLY	0	-0.011	0.001	6.578	-0.008	-0.008	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.911	-0.957	8.415	-0.712	-0.712	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.911	0.952	10.190	0.285	0.285	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.014	-0.018	11.917	0.071	0.071	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.032	0.016	10.648	0.027	0.027	0.000	0.000	0.000	0.000
218	B	220	LEU	0	0.002	0.029	14.376	0.015	0.015	0.000	0.000	0.000	0.000
219	B	221	ASN	0	0.020	0.000	17.717	0.026	0.026	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.970	0.983	21.323	0.141	0.141	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.057	-0.020	23.382	0.017	0.017	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.095	0.039	21.842	-0.010	-0.010	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.045	-0.019	21.408	0.013	0.013	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.001	-0.028	23.482	-0.004	-0.004	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.061	0.016	20.725	-0.010	-0.010	0.000	0.000	0.000	0.000
226	B	228	ASN	0	-0.027	-0.019	23.604	-0.008	-0.008	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.839	-0.894	25.839	-0.156	-0.156	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.028	-0.014	16.523	-0.002	-0.002	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.078	0.035	21.523	-0.028	-0.028	0.000	0.000	0.000	0.000
230	B	232	LEU	0	-0.004	0.021	23.170	0.000	0.000	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.022	-0.020	21.544	0.003	0.003	0.000	0.000	0.000	0.000
232	B	234	ALA	0	0.003	-0.004	19.459	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.039	0.007	20.880	-0.009	-0.009	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.884	0.975	23.614	0.203	0.203	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.045	-0.039	19.888	0.017	0.017	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.020	0.003	19.796	-0.015	-0.015	0.000	0.000	0.000	0.000
237	B	239	TYR	0	0.002	-0.018	13.699	-0.053	-0.053	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.894	-0.933	15.358	-0.351	-0.351	0.000	0.000	0.000	0.000
239	B	241	PRO	0	0.001	-0.008	18.735	-0.014	-0.014	0.000	0.000	0.000	0.000
240	B	242	LEU	0	-0.026	-0.017	15.582	-0.012	-0.012	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.020	-0.020	19.148	0.027	0.027	0.000	0.000	0.000	0.000
242	B	244	GLN	0	0.006	-0.018	19.566	-0.015	-0.015	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.847	-0.925	19.582	-0.176	-0.176	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.010	0.014	15.435	-0.009	-0.009	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.036	-0.018	15.042	-0.033	-0.033	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.858	-0.926	16.496	-0.182	-0.182	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.035	-0.015	12.022	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.066	-0.032	10.228	-0.033	-0.033	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.048	0.031	12.787	0.005	0.005	0.000	0.000	0.000	0.000
250	B	252	PRO	0	-0.012	-0.023	11.789	0.012	0.012	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.013	0.005	7.231	0.004	0.004	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.038	-0.016	10.774	0.023	0.023	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.002	-0.002	14.080	0.018	0.018	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.033	-0.011	8.666	0.000	0.000	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.039	-0.032	10.303	0.014	0.014	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.005	0.001	13.043	0.010	0.010	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.023	0.004	13.659	0.009	0.009	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.038	0.047	15.619	-0.014	-0.014	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.080	0.035	14.801	-0.012	-0.012	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.009	0.001	16.577	-0.016	-0.016	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.938	-0.974	18.462	-0.215	-0.215	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.042	0.030	11.456	-0.014	-0.014	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.064	-0.038	15.954	-0.027	-0.027	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.013	0.004	17.514	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.015	0.000	15.817	0.008	0.008	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.016	-0.005	13.035	-0.014	-0.014	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.907	0.955	15.841	0.200	0.200	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.915	-0.952	19.476	-0.231	-0.231	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.012	-0.006	13.413	0.000	0.000	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.039	-0.008	16.037	0.003	0.003	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.099	-0.039	18.845	0.023	0.023	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.014	-0.021	21.580	0.013	0.013	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.020	0.030	19.114	0.008	0.008	0.000	0.000	0.000	0.000
274	B	276	MET	0	-0.016	-0.015	11.791	0.003	0.003	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.029	-0.017	17.182	0.014	0.014	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.001	0.013	18.987	0.015	0.015	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.900	0.958	13.615	0.393	0.393	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.013	-0.010	10.674	0.028	0.028	0.000	0.000	0.000	0.000
279	B	281	ILE	0	0.018	0.017	7.701	0.052	0.052	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.018	0.006	2.982	-1.424	-0.214	0.195	-0.287	-1.118	0.001
281	B	283	GLY	0	-0.046	-0.013	5.616	-0.413	-0.413	0.000	0.000	0.000	0.000
282	B	284	SER	0	-0.032	-0.014	7.648	0.263	0.263	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.017	-0.009	9.359	0.053	0.053	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.022	-0.009	11.114	0.091	0.091	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.019	0.013	9.404	-0.157	-0.157	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.789	-0.885	4.426	-1.457	-1.385	-0.001	-0.004	-0.066	0.000
287	B	289	ASP	-1	-0.724	-0.820	7.363	-0.674	-0.674	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.823	-0.895	7.156	-0.355	-0.355	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.030	-0.023	2.805	-4.253	-2.023	4.485	-1.361	-5.354	-0.012
290	B	292	THR	0	-0.006	-0.004	5.437	0.135	0.135	0.000	0.000	0.000	0.000
291	B	293	PRO	0	0.066	0.006	5.847	-0.261	-0.261	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.026	0.008	7.326	-0.026	-0.026	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.734	-0.793	4.940	-0.309	-0.309	0.000	0.000	0.000	0.000
294	B	296	VAL	0	-0.003	0.001	2.366	-1.211	-0.127	0.697	-0.388	-1.394	0.000
295	B	297	VAL	0	0.004	0.002	3.896	-0.314	0.018	0.002	-0.108	-0.225	-0.001
296	B	298	ARG	1	0.878	0.932	6.766	-0.040	-0.040	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.097	-0.056	2.140	-5.528	-7.518	12.030	-3.322	-6.718	0.015
298	B	300	CYS	0	-0.093	-0.040	2.383	-0.562	-0.400	2.648	-0.723	-2.088	-0.010
299	B	301	SER	-1	-0.923	-0.951	4.848	0.045	0.102	-0.001	-0.019	-0.037	0.000
300	B	401	HOH	0	-0.032	-0.027	47.887	0.000	0.000	0.000	0.000	0.000	0.000
301	B	402	HOH	0	-0.055	-0.054	34.684	0.000	0.000	0.000	0.000	0.000	0.000
302	B	403	HOH	0	-0.025	-0.031	24.218	0.001	0.001	0.000	0.000	0.000	0.000
303	B	404	HOH	0	-0.033	-0.027	6.996	0.154	0.154	0.000	0.000	0.000	0.000
304	B	405	HOH	0	-0.028	-0.043	17.646	-0.004	-0.004	0.000	0.000	0.000	0.000
305	B	406	HOH	0	-0.015	-0.018	18.218	0.003	0.003	0.000	0.000	0.000	0.000
306	B	407	HOH	0	0.040	0.023	24.142	-0.005	-0.005	0.000	0.000	0.000	0.000
307	B	408	HOH	0	0.022	0.008	25.123	0.003	0.003	0.000	0.000	0.000	0.000
308	B	409	HOH	0	0.034	0.022	28.417	0.001	0.001	0.000	0.000	0.000	0.000
309	B	410	HOH	0	0.028	0.022	32.169	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	411	HOH	0	-0.014	-0.014	30.320	0.003	0.003	0.000	0.000	0.000	0.000
311	B	413	HOH	0	-0.014	-0.012	22.403	0.004	0.004	0.000	0.000	0.000	0.000
312	B	414	HOH	0	-0.014	-0.038	6.041	-0.123	-0.123	0.000	0.000	0.000	0.000
313	B	415	HOH	0	-0.033	-0.037	31.802	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	416	HOH	0	-0.031	-0.036	23.259	0.005	0.005	0.000	0.000	0.000	0.000
315	B	417	HOH	0	-0.030	-0.026	10.878	0.013	0.013	0.000	0.000	0.000	0.000
316	B	418	HOH	0	-0.051	-0.046	9.272	0.056	0.056	0.000	0.000	0.000	0.000
317	B	419	HOH	0	-0.016	-0.017	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
318	B	420	HOH	0	-0.063	-0.046	21.549	0.004	0.004	0.000	0.000	0.000	0.000
319	B	421	HOH	0	-0.008	-0.002	42.416	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	422	HOH	0	-0.012	-0.011	32.254	0.001	0.001	0.000	0.000	0.000	0.000
321	B	425	HOH	0	-0.019	-0.016	35.785	0.000	0.000	0.000	0.000	0.000	0.000
322	B	426	HOH	0	0.021	0.016	32.906	0.000	0.000	0.000	0.000	0.000	0.000
323	B	427	HOH	0	-0.048	-0.031	20.117	0.006	0.006	0.000	0.000	0.000	0.000
324	B	429	HOH	0	-0.001	0.000	9.349	0.008	0.008	0.000	0.000	0.000	0.000
325	B	432	HOH	0	0.000	0.000	16.209	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	433	HOH	0	0.000	0.000	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:3:PHE)