FMO DATABASE

FMODB ID: N1Z1Q

Calculation Name: 7VJW-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7VJW

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:

Apendix: None

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	315
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4172609.564667
FMO2-HF: Nuclear repulsion	4051674.03158
FMO2-HF: Total energy	-120935.533088
FMO2-MP2: Total energy	-121275.324823

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.
-17.469	-3.336	12.03	-6.942	-19.22	-0.014

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 : -0.006 / q_NPA : -0.003

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	0.867	0.937	3.825	-0.650	1.446	-0.027	-0.950	-1.119	0.006
4	B	6	MET	0	-0.049	-0.015	5.674	0.165	0.165	0.000	0.000	0.000	0.000
5	B	7	ALA	0	0.012	0.010	8.335	-0.184	-0.184	0.000	0.000	0.000	0.000
6	B	8	PHE	0	-0.010	-0.015	11.944	0.065	0.065	0.000	0.000	0.000	0.000
7	B	9	PRO	0	-0.001	-0.011	13.874	0.014	0.014	0.000	0.000	0.000	0.000
8	B	10	SER	0	0.016	-0.026	16.509	-0.026	-0.026	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.025	0.027	19.639	-0.018	-0.018	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.824	0.911	20.520	-0.046	-0.046	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.028	0.013	21.033	-0.011	-0.011	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.849	-0.906	21.575	0.135	0.135	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.037	-0.010	25.434	-0.004	-0.004	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.048	-0.021	27.208	-0.007	-0.007	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.034	0.001	26.327	-0.008	-0.008	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.009	0.000	29.296	0.003	0.003	0.000	0.000	0.000	0.000
17	B	19	GLN	0	0.006	0.000	32.319	0.000	0.000	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.011	-0.012	34.774	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	-0.002	-0.018	36.778	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.055	-0.021	39.556	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.008	-0.002	41.838	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	-0.013	-0.013	41.983	0.001	0.001	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.002	0.019	36.659	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.013	0.004	35.271	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.032	0.000	31.848	0.000	0.000	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.038	-0.032	28.862	0.009	0.009	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.020	0.009	30.942	-0.006	-0.006	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.015	0.000	26.314	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.022	-0.018	29.767	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	32	LEU	0	0.018	0.007	27.461	0.004	0.004	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.714	-0.813	31.785	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.802	-0.882	34.775	0.006	0.006	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.034	-0.018	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	36	VAL	0	-0.003	-0.002	33.648	0.002	0.002	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.021	-0.019	30.631	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.037	0.012	31.512	0.004	0.004	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.037	0.019	30.094	-0.003	-0.003	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.864	0.898	32.785	0.024	0.024	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.021	-0.020	31.548	0.003	0.003	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.045	0.026	35.928	0.001	0.001	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.087	-0.041	37.481	0.002	0.002	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.074	-0.036	39.295	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	45	THR	0	-0.009	-0.028	40.469	0.002	0.002	0.000	0.000	0.000	0.000
44	B	46	SER	0	0.017	0.000	40.259	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	47	GLU	-1	-0.919	-0.962	41.286	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	48	ASP	-1	-0.868	-0.905	42.906	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	49	MET	0	-0.058	-0.027	35.936	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	50	LEU	0	0.006	0.018	39.650	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	51	ASN	0	-0.017	-0.025	41.720	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	52	PRO	0	0.020	0.035	39.660	0.001	0.001	0.000	0.000	0.000	0.000
51	B	53	ASN	0	0.042	0.018	42.748	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	54	TYR	0	0.051	0.002	37.141	0.002	0.002	0.000	0.000	0.000	0.000
53	B	55	GLU	-1	-0.890	-0.949	42.645	-0.015	-0.015	0.000	0.000	0.000	0.000
54	B	56	ASP	-1	-0.907	-0.939	44.961	-0.007	-0.007	0.000	0.000	0.000	0.000
55	B	57	LEU	0	-0.006	-0.029	43.456	0.001	0.001	0.000	0.000	0.000	0.000
56	B	58	LEU	0	-0.046	-0.036	41.952	0.002	0.002	0.000	0.000	0.000	0.000
57	B	59	ILE	0	-0.026	0.000	45.400	0.001	0.001	0.000	0.000	0.000	0.000
58	B	60	ARG	1	0.828	0.908	48.946	0.006	0.006	0.000	0.000	0.000	0.000
59	B	61	LYS	1	0.892	0.974	44.165	0.002	0.002	0.000	0.000	0.000	0.000
60	B	62	SER	0	0.043	0.016	47.924	0.000	0.000	0.000	0.000	0.000	0.000
61	B	63	ASN	0	0.022	-0.001	45.926	0.000	0.000	0.000	0.000	0.000	0.000
62	B	64	HIS	0	-0.010	-0.006	45.916	0.001	0.001	0.000	0.000	0.000	0.000
63	B	65	ASN	0	-0.021	-0.004	46.059	0.000	0.000	0.000	0.000	0.000	0.000
64	B	66	PHE	0	0.033	0.021	40.586	0.000	0.000	0.000	0.000	0.000	0.000
65	B	67	LEU	0	-0.027	-0.006	42.024	0.001	0.001	0.000	0.000	0.000	0.000
66	B	68	VAL	0	0.055	0.025	37.009	0.000	0.000	0.000	0.000	0.000	0.000
67	B	69	GLN	0	-0.058	-0.027	37.783	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	70	ALA	0	0.052	0.036	35.263	0.001	0.001	0.000	0.000	0.000	0.000
69	B	71	GLY	0	0.033	0.021	35.276	0.002	0.002	0.000	0.000	0.000	0.000
70	B	72	ASN	0	-0.039	-0.035	35.881	-0.005	-0.005	0.000	0.000	0.000	0.000
71	B	73	VAL	0	0.018	0.022	38.937	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	74	GLN	0	-0.024	-0.022	40.084	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	75	LEU	0	0.009	0.002	37.253	0.000	0.000	0.000	0.000	0.000	0.000
74	B	76	ARG	1	0.927	0.969	41.563	-0.019	-0.019	0.000	0.000	0.000	0.000
75	B	77	VAL	0	0.013	0.013	41.117	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	78	ILE	0	-0.050	-0.040	43.654	0.000	0.000	0.000	0.000	0.000	0.000
77	B	79	GLY	0	-0.015	-0.014	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	80	HIS	0	-0.027	-0.007	41.600	0.000	0.000	0.000	0.000	0.000	0.000
79	B	81	SER	0	0.010	0.007	40.052	-0.002	-0.002	0.000	0.000	0.000	0.000
80	B	82	MET	0	0.013	0.016	38.109	0.001	0.001	0.000	0.000	0.000	0.000
81	B	83	GLN	0	0.015	0.020	33.131	0.002	0.002	0.000	0.000	0.000	0.000
82	B	84	ASN	0	-0.011	-0.009	33.252	0.000	0.000	0.000	0.000	0.000	0.000
83	B	85	CYS	0	-0.005	0.003	32.224	0.000	0.000	0.000	0.000	0.000	0.000
84	B	86	VAL	0	-0.006	0.003	30.375	0.002	0.002	0.000	0.000	0.000	0.000
85	B	87	LEU	0	-0.023	-0.014	33.722	0.000	0.000	0.000	0.000	0.000	0.000
86	B	88	LYS	1	0.852	0.926	34.872	0.015	0.015	0.000	0.000	0.000	0.000
87	B	89	LEU	0	0.006	-0.002	36.988	0.000	0.000	0.000	0.000	0.000	0.000
88	B	90	LYS	1	0.825	0.904	38.372	0.000	0.000	0.000	0.000	0.000	0.000
89	B	91	VAL	0	-0.008	-0.003	38.345	0.001	0.001	0.000	0.000	0.000	0.000
90	B	92	ASP	-1	-0.849	-0.934	41.246	0.015	0.015	0.000	0.000	0.000	0.000
91	B	93	THR	0	-0.049	-0.020	40.974	0.001	0.001	0.000	0.000	0.000	0.000
92	B	94	ALA	0	0.011	-0.001	37.534	0.000	0.000	0.000	0.000	0.000	0.000
93	B	95	ASN	0	0.011	0.009	31.367	0.006	0.006	0.000	0.000	0.000	0.000
94	B	96	PRO	0	0.002	0.005	34.251	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	97	LYS	1	0.854	0.918	29.742	-0.051	-0.051	0.000	0.000	0.000	0.000
96	B	98	THR	0	0.024	0.016	29.421	0.002	0.002	0.000	0.000	0.000	0.000
97	B	99	PRO	0	-0.043	-0.010	25.362	0.000	0.000	0.000	0.000	0.000	0.000
98	B	100	LYS	1	0.888	0.924	25.631	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	101	TYR	0	-0.038	-0.036	24.603	0.000	0.000	0.000	0.000	0.000	0.000
100	B	102	LYS	1	0.859	0.893	21.621	0.048	0.048	0.000	0.000	0.000	0.000
101	B	103	PHE	0	0.006	0.006	23.919	0.000	0.000	0.000	0.000	0.000	0.000
102	B	104	VAL	0	0.006	0.005	19.999	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	105	ARG	1	0.815	0.886	22.651	0.072	0.072	0.000	0.000	0.000	0.000
104	B	106	ILE	0	-0.034	-0.009	16.542	-0.005	-0.005	0.000	0.000	0.000	0.000
105	B	107	GLN	0	0.005	-0.010	18.137	0.016	0.016	0.000	0.000	0.000	0.000
106	B	108	PRO	0	-0.005	-0.014	16.974	-0.014	-0.014	0.000	0.000	0.000	0.000
107	B	109	GLY	0	0.030	0.011	13.784	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	110	GLN	0	-0.001	-0.002	12.097	-0.040	-0.040	0.000	0.000	0.000	0.000
109	B	111	THR	0	-0.025	-0.014	8.430	0.047	0.047	0.000	0.000	0.000	0.000
110	B	112	PHE	0	-0.024	-0.005	11.647	0.022	0.022	0.000	0.000	0.000	0.000
111	B	113	SER	0	0.019	0.019	12.668	0.025	0.025	0.000	0.000	0.000	0.000
112	B	114	VAL	0	0.007	0.006	14.660	-0.012	-0.012	0.000	0.000	0.000	0.000
113	B	115	LEU	0	0.000	0.002	17.840	0.026	0.026	0.000	0.000	0.000	0.000
114	B	116	ALA	0	0.024	0.023	20.552	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	117	CYS	0	-0.062	-0.027	22.253	0.017	0.017	0.000	0.000	0.000	0.000
116	B	118	TYR	0	0.041	0.014	24.417	-0.011	-0.011	0.000	0.000	0.000	0.000
117	B	119	ASN	0	-0.026	-0.011	29.218	0.002	0.002	0.000	0.000	0.000	0.000
118	B	120	GLY	0	0.031	0.015	30.892	0.001	0.001	0.000	0.000	0.000	0.000
119	B	121	SER	0	-0.047	-0.008	29.262	0.004	0.004	0.000	0.000	0.000	0.000
120	B	122	PRO	0	-0.015	-0.027	23.901	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	123	SER	0	-0.038	-0.009	24.001	0.006	0.006	0.000	0.000	0.000	0.000
122	B	124	GLY	0	0.019	0.005	19.918	0.019	0.019	0.000	0.000	0.000	0.000
123	B	125	VAL	0	-0.025	-0.010	15.377	-0.024	-0.024	0.000	0.000	0.000	0.000
124	B	126	TYR	0	0.019	0.012	13.688	0.035	0.035	0.000	0.000	0.000	0.000
125	B	127	GLN	0	0.001	0.003	8.532	0.047	0.047	0.000	0.000	0.000	0.000
126	B	128	CYS	0	-0.043	-0.009	11.223	-0.020	-0.020	0.000	0.000	0.000	0.000
127	B	129	ALA	0	0.054	0.015	10.618	-0.012	-0.012	0.000	0.000	0.000	0.000
128	B	130	MET	0	-0.023	0.005	12.566	0.032	0.032	0.000	0.000	0.000	0.000
129	B	131	ARG	1	0.757	0.854	12.132	0.248	0.248	0.000	0.000	0.000	0.000
130	B	132	PRO	0	0.053	0.019	15.749	0.019	0.019	0.000	0.000	0.000	0.000
131	B	133	ASN	0	-0.086	-0.030	18.834	0.008	0.008	0.000	0.000	0.000	0.000
132	B	134	PHE	0	-0.027	-0.023	20.372	0.012	0.012	0.000	0.000	0.000	0.000
133	B	135	THR	0	-0.043	-0.013	20.224	0.012	0.012	0.000	0.000	0.000	0.000
134	B	136	ILE	0	0.030	0.010	16.893	-0.019	-0.019	0.000	0.000	0.000	0.000
135	B	137	LYS	1	0.882	0.929	15.168	0.175	0.175	0.000	0.000	0.000	0.000
136	B	138	GLY	0	0.031	0.020	15.843	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	139	SER	0	-0.049	-0.024	18.184	0.002	0.002	0.000	0.000	0.000	0.000
138	B	140	PHE	0	-0.037	-0.023	20.352	0.016	0.016	0.000	0.000	0.000	0.000
139	B	141	LEU	0	0.068	0.044	23.627	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	142	ASN	0	0.030	0.002	26.994	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	143	GLY	0	0.057	0.023	30.318	0.006	0.006	0.000	0.000	0.000	0.000
142	B	144	SER	0	-0.014	-0.003	25.330	0.001	0.001	0.000	0.000	0.000	0.000
143	B	145	CYS	0	0.003	0.022	26.518	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	146	GLY	0	0.039	0.006	27.883	0.005	0.005	0.000	0.000	0.000	0.000
145	B	147	SER	0	-0.057	-0.030	23.222	0.006	0.006	0.000	0.000	0.000	0.000
146	B	148	VAL	0	0.012	0.012	22.400	-0.011	-0.011	0.000	0.000	0.000	0.000
147	B	149	GLY	0	-0.011	-0.011	18.951	0.009	0.009	0.000	0.000	0.000	0.000
148	B	150	PHE	0	-0.052	-0.043	17.304	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	151	ASN	0	0.040	0.001	13.404	-0.016	-0.016	0.000	0.000	0.000	0.000
150	B	152	ILE	0	-0.047	-0.010	15.254	0.012	0.012	0.000	0.000	0.000	0.000
151	B	153	ASP	-1	-0.844	-0.909	15.668	-0.089	-0.089	0.000	0.000	0.000	0.000
152	B	154	TYR	0	-0.044	-0.022	17.643	0.024	0.024	0.000	0.000	0.000	0.000
153	B	155	ASP	-1	-0.889	-0.957	18.556	0.012	0.012	0.000	0.000	0.000	0.000
154	B	156	CYM	-1	-0.822	-0.850	20.927	-0.020	-0.020	0.000	0.000	0.000	0.000
155	B	157	VAL	0	-0.009	-0.007	20.232	-0.005	-0.005	0.000	0.000	0.000	0.000
156	B	158	SER	0	-0.007	-0.017	18.996	-0.006	-0.006	0.000	0.000	0.000	0.000
157	B	159	PHE	0	0.025	0.002	19.651	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	160	CYS	0	0.024	0.007	18.462	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	161	TYR	0	0.004	0.012	20.294	-0.005	-0.005	0.000	0.000	0.000	0.000
160	B	162	MET	0	0.014	0.019	22.187	0.010	0.010	0.000	0.000	0.000	0.000
161	B	163	HIS	0	-0.002	-0.010	23.611	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	164	HIS	0	-0.020	-0.005	25.177	0.007	0.007	0.000	0.000	0.000	0.000
163	B	165	MET	0	0.009	0.002	27.170	0.006	0.006	0.000	0.000	0.000	0.000
164	B	166	GLU	-1	-0.906	-0.945	25.804	-0.018	-0.018	0.000	0.000	0.000	0.000
165	B	167	LEU	0	-0.029	-0.002	25.326	0.001	0.001	0.000	0.000	0.000	0.000
166	B	168	PRO	0	0.037	0.011	26.952	0.000	0.000	0.000	0.000	0.000	0.000
167	B	169	THR	0	-0.072	-0.056	24.652	0.000	0.000	0.000	0.000	0.000	0.000
168	B	170	GLY	0	0.061	0.041	22.945	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	171	VAL	0	-0.065	-0.018	20.198	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	172	HIS	0	0.025	0.015	21.315	0.016	0.016	0.000	0.000	0.000	0.000
171	B	173	ALA	0	0.037	0.010	22.068	-0.012	-0.012	0.000	0.000	0.000	0.000
172	B	174	GLY	0	0.036	0.001	24.475	0.009	0.009	0.000	0.000	0.000	0.000
173	B	175	THR	0	-0.016	0.003	25.386	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	176	ASP	-1	-0.745	-0.846	24.627	-0.051	-0.051	0.000	0.000	0.000	0.000
175	B	177	LEU	0	-0.001	0.003	24.274	0.006	0.006	0.000	0.000	0.000	0.000
176	B	178	GLU	-1	-0.925	-0.936	27.529	-0.035	-0.035	0.000	0.000	0.000	0.000
177	B	179	GLY	0	-0.013	-0.005	29.264	0.001	0.001	0.000	0.000	0.000	0.000
178	B	180	ASN	0	-0.038	-0.045	28.536	0.002	0.002	0.000	0.000	0.000	0.000
179	B	181	PHE	0	0.051	0.011	27.594	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	182	TYR	0	-0.052	-0.012	21.958	-0.007	-0.007	0.000	0.000	0.000	0.000
181	B	183	GLY	0	0.044	0.009	25.078	0.001	0.001	0.000	0.000	0.000	0.000
182	B	184	PRO	0	-0.063	-0.020	26.288	0.005	0.005	0.000	0.000	0.000	0.000
183	B	185	PHE	0	-0.023	-0.020	24.940	0.002	0.002	0.000	0.000	0.000	0.000
184	B	186	VAL	0	0.021	0.012	30.511	0.001	0.001	0.000	0.000	0.000	0.000
185	B	187	ASP	-1	-0.764	-0.823	32.812	-0.023	-0.023	0.000	0.000	0.000	0.000
186	B	188	ARG	1	0.863	0.920	34.011	0.023	0.023	0.000	0.000	0.000	0.000
187	B	189	GLN	0	0.024	0.025	34.782	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	190	THR	0	-0.015	-0.024	35.341	0.001	0.001	0.000	0.000	0.000	0.000
189	B	191	ALA	0	-0.015	0.004	34.661	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	192	GLN	0	0.000	-0.001	30.930	-0.004	-0.004	0.000	0.000	0.000	0.000
191	B	193	ALA	0	0.020	0.008	29.360	0.000	0.000	0.000	0.000	0.000	0.000
192	B	194	ALA	0	0.021	0.012	24.045	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	195	GLY	0	0.005	0.001	25.956	0.000	0.000	0.000	0.000	0.000	0.000
194	B	196	THR	0	0.016	0.002	23.090	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	197	ASP	-1	-0.805	-0.886	17.802	-0.177	-0.177	0.000	0.000	0.000	0.000
196	B	198	THR	0	-0.021	-0.022	18.542	0.002	0.002	0.000	0.000	0.000	0.000
197	B	199	THR	0	-0.004	0.006	12.795	-0.013	-0.013	0.000	0.000	0.000	0.000
198	B	200	ILE	0	-0.029	-0.005	11.742	0.023	0.023	0.000	0.000	0.000	0.000
199	B	201	THR	0	0.040	-0.009	11.721	-0.051	-0.051	0.000	0.000	0.000	0.000
200	B	202	VAL	0	0.001	0.004	11.804	-0.010	-0.010	0.000	0.000	0.000	0.000
201	B	203	ASN	0	0.018	0.008	8.153	0.008	0.008	0.000	0.000	0.000	0.000
202	B	204	VAL	0	-0.017	0.010	7.345	-0.092	-0.092	0.000	0.000	0.000	0.000
203	B	205	LEU	0	0.003	-0.001	8.364	0.050	0.050	0.000	0.000	0.000	0.000
204	B	206	ALA	0	0.016	0.014	6.351	0.069	0.069	0.000	0.000	0.000	0.000
205	B	207	TRP	0	0.016	0.010	2.268	-0.282	0.777	0.900	-0.462	-1.497	0.004
206	B	208	LEU	0	-0.001	-0.002	5.277	0.403	0.462	-0.001	0.000	-0.057	0.000
207	B	209	TYR	0	-0.029	-0.044	8.002	0.033	0.033	0.000	0.000	0.000	0.000
208	B	210	ALA	0	0.045	0.028	3.423	-1.137	-0.111	0.221	-0.445	-0.803	0.004
209	B	211	ALA	0	-0.014	-0.003	5.583	-0.440	-0.245	-0.001	-0.003	-0.191	0.000
210	B	212	VAL	0	-0.021	-0.014	7.002	-0.231	-0.231	0.000	0.000	0.000	0.000
211	B	213	ILE	0	-0.022	-0.006	6.513	-0.061	-0.061	0.000	0.000	0.000	0.000
212	B	214	ASN	0	-0.104	-0.055	3.394	-1.657	-0.885	0.019	-0.207	-0.584	0.000
213	B	215	GLY	0	-0.013	-0.001	6.653	-0.008	-0.008	0.000	0.000	0.000	0.000
214	B	216	ASP	-1	-0.903	-0.953	8.472	-0.328	-0.328	0.000	0.000	0.000	0.000
215	B	217	ARG	1	0.940	0.955	10.289	0.200	0.200	0.000	0.000	0.000	0.000
216	B	218	TRP	0	-0.037	-0.032	12.242	0.040	0.040	0.000	0.000	0.000	0.000
217	B	219	PHE	0	0.037	0.019	10.690	0.007	0.007	0.000	0.000	0.000	0.000
218	B	220	LEU	0	-0.002	0.026	14.435	0.005	0.005	0.000	0.000	0.000	0.000
219	B	221	ASN	0	-0.003	-0.015	17.666	0.009	0.009	0.000	0.000	0.000	0.000
220	B	222	ARG	1	0.943	0.965	21.238	0.074	0.074	0.000	0.000	0.000	0.000
221	B	223	PHE	0	-0.050	-0.014	23.386	0.006	0.006	0.000	0.000	0.000	0.000
222	B	224	THR	0	0.075	0.020	21.961	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	225	THR	0	-0.021	-0.009	21.452	0.007	0.007	0.000	0.000	0.000	0.000
224	B	226	THR	0	-0.004	-0.027	24.050	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	227	LEU	0	0.050	0.019	21.185	-0.004	-0.004	0.000	0.000	0.000	0.000
226	B	228	ASN	0	-0.030	-0.026	23.728	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	229	ASP	-1	-0.846	-0.896	25.844	-0.086	-0.086	0.000	0.000	0.000	0.000
228	B	230	PHE	0	-0.033	-0.014	16.562	0.001	0.001	0.000	0.000	0.000	0.000
229	B	231	ASN	0	0.074	0.041	21.455	-0.012	-0.012	0.000	0.000	0.000	0.000
230	B	232	LEU	0	0.000	0.020	23.040	0.000	0.000	0.000	0.000	0.000	0.000
231	B	233	VAL	0	-0.016	-0.021	21.537	0.003	0.003	0.000	0.000	0.000	0.000
232	B	234	ALA	0	0.007	-0.004	19.337	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	235	MET	0	0.029	-0.002	20.694	0.000	0.000	0.000	0.000	0.000	0.000
234	B	236	LYS	1	0.876	0.969	23.353	0.107	0.107	0.000	0.000	0.000	0.000
235	B	237	TYR	0	-0.028	-0.039	19.744	0.010	0.010	0.000	0.000	0.000	0.000
236	B	238	ASN	0	-0.048	-0.005	19.985	-0.005	-0.005	0.000	0.000	0.000	0.000
237	B	239	TYR	0	-0.001	-0.012	13.528	-0.027	-0.027	0.000	0.000	0.000	0.000
238	B	240	GLU	-1	-0.899	-0.925	15.220	-0.219	-0.219	0.000	0.000	0.000	0.000
239	B	241	PRO	0	-0.017	-0.014	18.509	-0.006	-0.006	0.000	0.000	0.000	0.000
240	B	242	LEU	0	0.001	-0.012	15.449	-0.009	-0.009	0.000	0.000	0.000	0.000
241	B	243	THR	0	0.012	-0.020	19.264	0.015	0.015	0.000	0.000	0.000	0.000
242	B	244	GLN	0	-0.013	-0.034	19.745	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	245	ASP	-1	-0.839	-0.918	19.619	-0.132	-0.132	0.000	0.000	0.000	0.000
244	B	246	HIS	0	0.024	0.022	15.391	-0.005	-0.005	0.000	0.000	0.000	0.000
245	B	247	VAL	0	-0.034	-0.020	15.234	-0.019	-0.019	0.000	0.000	0.000	0.000
246	B	248	ASP	-1	-0.850	-0.916	16.835	-0.138	-0.138	0.000	0.000	0.000	0.000
247	B	249	ILE	0	-0.066	-0.030	12.160	-0.009	-0.009	0.000	0.000	0.000	0.000
248	B	250	LEU	0	-0.038	-0.025	10.416	-0.029	-0.029	0.000	0.000	0.000	0.000
249	B	251	GLY	0	0.031	0.025	12.972	0.004	0.004	0.000	0.000	0.000	0.000
250	B	252	PRO	0	0.010	-0.006	12.189	0.010	0.010	0.000	0.000	0.000	0.000
251	B	253	LEU	0	0.016	0.008	7.535	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	254	SER	0	-0.040	-0.017	11.250	0.028	0.028	0.000	0.000	0.000	0.000
253	B	255	ALA	0	-0.010	-0.006	14.570	0.014	0.014	0.000	0.000	0.000	0.000
254	B	256	GLN	0	-0.046	-0.024	9.044	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	257	THR	0	-0.036	-0.036	10.728	0.011	0.011	0.000	0.000	0.000	0.000
256	B	258	GLY	0	-0.022	-0.006	13.729	0.011	0.011	0.000	0.000	0.000	0.000
257	B	259	ILE	0	-0.025	0.009	13.938	0.009	0.009	0.000	0.000	0.000	0.000
258	B	260	ALA	0	0.027	0.044	15.781	-0.011	-0.011	0.000	0.000	0.000	0.000
259	B	261	VAL	0	0.051	0.030	15.017	0.002	0.002	0.000	0.000	0.000	0.000
260	B	262	LEU	0	0.036	0.009	16.733	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	263	ASP	-1	-0.903	-0.947	18.775	-0.120	-0.120	0.000	0.000	0.000	0.000
262	B	264	MET	0	0.097	0.052	11.372	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	265	CYS	0	-0.074	-0.045	15.819	-0.009	-0.009	0.000	0.000	0.000	0.000
264	B	266	ALA	0	-0.046	-0.021	17.440	0.000	0.000	0.000	0.000	0.000	0.000
265	B	267	SER	0	0.012	0.001	15.674	0.004	0.004	0.000	0.000	0.000	0.000
266	B	268	LEU	0	-0.010	0.001	12.987	-0.005	-0.005	0.000	0.000	0.000	0.000
267	B	269	LYS	1	0.905	0.951	15.768	0.103	0.103	0.000	0.000	0.000	0.000
268	B	270	GLU	-1	-0.924	-0.953	19.398	-0.112	-0.112	0.000	0.000	0.000	0.000
269	B	271	LEU	0	-0.015	-0.010	13.228	0.000	0.000	0.000	0.000	0.000	0.000
270	B	272	LEU	0	-0.047	-0.007	15.809	-0.002	-0.002	0.000	0.000	0.000	0.000
271	B	273	GLN	0	-0.092	-0.037	18.795	0.011	0.011	0.000	0.000	0.000	0.000
272	B	274	ASN	0	-0.004	-0.014	21.734	0.003	0.003	0.000	0.000	0.000	0.000
273	B	275	GLY	0	0.042	0.039	18.722	0.004	0.004	0.000	0.000	0.000	0.000
274	B	276	MET	0	0.000	-0.006	12.091	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	277	ASN	0	-0.073	-0.041	17.125	0.010	0.010	0.000	0.000	0.000	0.000
276	B	278	GLY	0	0.009	0.015	18.547	0.009	0.009	0.000	0.000	0.000	0.000
277	B	279	ARG	1	0.906	0.969	14.946	0.155	0.155	0.000	0.000	0.000	0.000
278	B	280	THR	0	-0.004	-0.004	10.266	0.004	0.004	0.000	0.000	0.000	0.000
279	B	281	ILE	0	-0.004	0.007	7.562	0.038	0.038	0.000	0.000	0.000	0.000
280	B	282	LEU	0	0.006	-0.001	2.746	-1.500	-0.182	0.370	-0.354	-1.334	0.002
281	B	283	GLY	0	-0.031	-0.004	5.580	-0.341	-0.341	0.000	0.000	0.000	0.000
282	B	284	SER	0	-0.026	-0.020	7.434	0.143	0.143	0.000	0.000	0.000	0.000
283	B	285	ALA	0	0.047	0.007	9.334	0.058	0.058	0.000	0.000	0.000	0.000
284	B	286	LEU	0	-0.051	-0.022	11.052	0.052	0.052	0.000	0.000	0.000	0.000
285	B	287	LEU	0	0.005	0.015	9.388	-0.095	-0.095	0.000	0.000	0.000	0.000
286	B	288	GLU	-1	-0.759	-0.872	4.231	-0.963	-0.870	-0.001	-0.010	-0.082	0.000
287	B	289	ASP	-1	-0.729	-0.819	7.205	-0.358	-0.358	0.000	0.000	0.000	0.000
288	B	290	GLU	-1	-0.888	-0.945	7.086	-0.231	-0.231	0.000	0.000	0.000	0.000
289	B	291	PHE	0	-0.011	-0.016	2.808	-3.977	-1.699	4.945	-1.452	-5.770	-0.015
290	B	292	THR	0	-0.010	-0.010	5.394	0.089	0.140	-0.001	-0.001	-0.049	0.000
291	B	293	PRO	0	0.064	0.001	5.722	-0.231	-0.231	0.000	0.000	0.000	0.000
292	B	294	PHE	0	0.035	0.012	7.143	-0.078	-0.078	0.000	0.000	0.000	0.000
293	B	295	ASP	-1	-0.757	-0.824	4.669	-0.598	-0.517	-0.001	-0.004	-0.075	0.000
294	B	296	VAL	0	-0.008	0.005	2.310	-1.531	-0.568	0.914	-0.433	-1.444	0.002
295	B	297	VAL	0	0.003	-0.005	4.010	-0.355	-0.125	0.001	-0.045	-0.186	0.000
296	B	298	ARG	1	0.866	0.930	6.736	0.300	0.300	0.000	0.000	0.000	0.000
297	B	299	GLN	0	-0.081	-0.054	2.404	-2.519	0.692	2.892	-1.963	-4.141	-0.013
298	B	300	CYS	0	-0.087	-0.034	2.517	-1.274	-0.605	1.801	-0.598	-1.872	-0.004
299	B	301	SER	-1	-0.914	-0.941	4.876	-0.159	-0.127	-0.001	-0.015	-0.016	0.000
300	B	401	HOH	0	-0.057	-0.056	34.485	0.001	0.001	0.000	0.000	0.000	0.000
301	B	402	HOH	0	-0.063	-0.046	27.373	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	404	HOH	0	-0.015	-0.010	12.840	-0.001	-0.001	0.000	0.000	0.000	0.000
303	B	405	HOH	0	-0.022	-0.026	6.814	0.096	0.096	0.000	0.000	0.000	0.000
304	B	406	HOH	0	0.027	0.018	36.811	0.001	0.001	0.000	0.000	0.000	0.000
305	B	407	HOH	0	-0.002	-0.005	21.270	-0.006	-0.006	0.000	0.000	0.000	0.000
306	B	408	HOH	0	0.019	0.000	23.989	0.003	0.003	0.000	0.000	0.000	0.000
307	B	410	HOH	0	-0.012	-0.033	5.849	-0.113	-0.113	0.000	0.000	0.000	0.000
308	B	411	HOH	0	0.033	0.019	24.704	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	412	HOH	0	-0.014	-0.013	33.284	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	413	HOH	0	-0.030	-0.026	10.910	0.002	0.002	0.000	0.000	0.000	0.000
311	B	414	HOH	0	-0.004	-0.006	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	415	HOH	0	-0.016	-0.007	10.351	0.014	0.014	0.000	0.000	0.000	0.000
313	B	416	HOH	0	-0.006	-0.003	30.085	0.002	0.002	0.000	0.000	0.000	0.000
314	B	417	HOH	0	-0.016	-0.031	33.921	0.000	0.000	0.000	0.000	0.000	0.000
315	B	418	HOH	0	-0.015	-0.008	6.344	0.134	0.134	0.000	0.000	0.000	0.000

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