FMO DATABASE

FMODB ID: 2KQGR

Calculation Name: 7C2Q-B-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7C2Q

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	332
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4023020.607292
FMO2-HF: Nuclear repulsion	3905760.276569
FMO2-HF: Total energy	-117260.330723
FMO2-MP2: Total energy	-117590.898232

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.
-16.698	-5.682	6.645	-4.871	-12.795	0

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 : 0.028 / q_NPA : 0.009

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	0.966	0.998	3.803	-0.848	1.247	-0.025	-0.962	-1.109	0.006
4	B	6	MET	0	0.003	-0.001	6.064	0.312	0.312	0.000	0.000	0.000	0.000
5	B	7	ALA	0	-0.025	0.015	8.619	-0.297	-0.297	0.000	0.000	0.000	0.000
6	B	8	PHE	0	0.023	-0.003	11.682	0.086	0.086	0.000	0.000	0.000	0.000
7	B	9	PRO	0	0.000	-0.012	13.673	0.038	0.038	0.000	0.000	0.000	0.000
8	B	10	SER	0	-0.013	-0.044	16.585	-0.034	-0.034	0.000	0.000	0.000	0.000
9	B	11	GLY	0	0.035	0.030	19.412	-0.014	-0.014	0.000	0.000	0.000	0.000
10	B	12	LYS	1	0.788	0.901	20.833	0.033	0.033	0.000	0.000	0.000	0.000
11	B	13	VAL	0	0.032	0.020	20.667	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	14	GLU	-1	-0.829	-0.891	22.333	0.087	0.087	0.000	0.000	0.000	0.000
13	B	15	GLY	0	-0.050	-0.013	25.184	0.000	0.000	0.000	0.000	0.000	0.000
14	B	16	CYS	0	-0.048	-0.017	26.691	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	17	MET	0	-0.041	0.014	25.870	-0.011	-0.011	0.000	0.000	0.000	0.000
16	B	18	VAL	0	-0.004	0.000	28.803	0.008	0.008	0.000	0.000	0.000	0.000
17	B	19	GLN	0	-0.010	-0.006	31.713	-0.004	-0.004	0.000	0.000	0.000	0.000
18	B	20	VAL	0	-0.003	-0.008	34.130	-0.001	-0.001	0.000	0.000	0.000	0.000
19	B	21	THR	0	0.022	0.023	36.260	0.000	0.000	0.000	0.000	0.000	0.000
20	B	22	CYS	0	-0.049	-0.002	39.191	-0.001	-0.001	0.000	0.000	0.000	0.000
21	B	23	GLY	0	-0.002	-0.001	41.532	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	24	THR	0	0.010	-0.007	42.213	0.002	0.002	0.000	0.000	0.000	0.000
23	B	25	THR	0	-0.047	-0.001	36.783	0.002	0.002	0.000	0.000	0.000	0.000
24	B	26	THR	0	0.019	-0.018	34.991	0.000	0.000	0.000	0.000	0.000	0.000
25	B	27	LEU	0	-0.071	-0.030	31.664	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	28	ASN	0	-0.046	-0.021	28.331	0.012	0.012	0.000	0.000	0.000	0.000
27	B	29	GLY	0	0.019	0.001	30.564	-0.008	-0.008	0.000	0.000	0.000	0.000
28	B	30	LEU	0	-0.006	0.001	25.926	0.006	0.006	0.000	0.000	0.000	0.000
29	B	31	TRP	0	-0.015	-0.008	29.407	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	32	LEU	0	-0.003	-0.004	27.398	0.002	0.002	0.000	0.000	0.000	0.000
31	B	33	ASP	-1	-0.849	-0.916	31.469	-0.046	-0.046	0.000	0.000	0.000	0.000
32	B	34	ASP	-1	-0.852	-0.919	34.576	-0.029	-0.029	0.000	0.000	0.000	0.000
33	B	35	VAL	0	-0.040	-0.025	34.601	0.000	0.000	0.000	0.000	0.000	0.000
34	B	36	VAL	0	0.003	0.000	33.176	0.000	0.000	0.000	0.000	0.000	0.000
35	B	37	TYR	0	-0.027	-0.027	30.143	-0.004	-0.004	0.000	0.000	0.000	0.000
36	B	38	CYS	0	0.022	0.011	30.871	0.004	0.004	0.000	0.000	0.000	0.000
37	B	39	PRO	0	0.023	0.009	29.653	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	40	ARG	1	0.869	0.917	32.241	0.073	0.073	0.000	0.000	0.000	0.000
39	B	41	HIS	0	-0.088	-0.051	31.542	0.007	0.007	0.000	0.000	0.000	0.000
40	B	42	VAL	0	0.044	0.024	35.553	0.003	0.003	0.000	0.000	0.000	0.000
41	B	43	ILE	0	-0.032	-0.021	37.127	0.004	0.004	0.000	0.000	0.000	0.000
42	B	44	CYS	0	-0.117	-0.056	39.114	0.001	0.001	0.000	0.000	0.000	0.000
43	B	45	NME	0	0.037	0.033	40.576	0.001	0.001	0.000	0.000	0.000	0.000
44	B	50	ACE	0	0.045	0.015	41.568	0.001	0.001	0.000	0.000	0.000	0.000
45	B	51	ASN	0	-0.097	-0.067	41.868	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	52	PRO	0	0.043	0.049	39.690	0.002	0.002	0.000	0.000	0.000	0.000
47	B	53	ASN	0	0.053	0.018	42.484	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	54	TYR	0	0.021	-0.027	37.047	0.003	0.003	0.000	0.000	0.000	0.000
49	B	55	GLU	-1	-0.912	-0.953	42.112	-0.046	-0.046	0.000	0.000	0.000	0.000
50	B	56	ASP	-1	-0.829	-0.891	44.348	-0.030	-0.030	0.000	0.000	0.000	0.000
51	B	57	LEU	0	-0.033	-0.034	42.871	0.003	0.003	0.000	0.000	0.000	0.000
52	B	58	LEU	0	-0.024	-0.015	41.189	0.002	0.002	0.000	0.000	0.000	0.000
53	B	59	ILE	0	0.026	0.026	44.610	0.002	0.002	0.000	0.000	0.000	0.000
54	B	60	ARG	1	0.799	0.886	48.055	0.030	0.030	0.000	0.000	0.000	0.000
55	B	61	LYS	1	0.860	0.952	43.958	0.027	0.027	0.000	0.000	0.000	0.000
56	B	62	SER	0	0.031	0.007	47.164	0.000	0.000	0.000	0.000	0.000	0.000
57	B	63	ASN	0	0.034	0.014	45.204	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	64	HIS	0	-0.009	-0.005	45.345	0.001	0.001	0.000	0.000	0.000	0.000
59	B	65	ASN	0	-0.023	-0.006	45.340	0.000	0.000	0.000	0.000	0.000	0.000
60	B	66	PHE	0	-0.017	-0.010	40.219	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	67	LEU	0	0.020	0.024	40.466	0.002	0.002	0.000	0.000	0.000	0.000
62	B	68	VAL	0	0.025	0.011	36.475	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	69	GLN	0	-0.018	-0.008	37.169	0.001	0.001	0.000	0.000	0.000	0.000
64	B	70	ALA	0	0.048	0.027	34.675	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	71	GLY	0	0.001	-0.001	34.696	0.004	0.004	0.000	0.000	0.000	0.000
66	B	72	ASN	0	-0.009	-0.020	35.801	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	73	VAL	0	-0.007	0.006	38.787	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	74	GLN	0	0.015	0.019	39.323	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	75	LEU	0	-0.009	-0.001	36.621	0.000	0.000	0.000	0.000	0.000	0.000
70	B	76	ARG	1	0.984	1.023	41.080	0.009	0.009	0.000	0.000	0.000	0.000
71	B	77	VAL	0	0.022	0.015	40.618	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	78	ILE	0	-0.080	-0.050	43.101	0.002	0.002	0.000	0.000	0.000	0.000
73	B	79	GLY	0	0.009	0.004	43.526	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	80	HIS	0	-0.044	-0.020	41.132	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	81	SER	0	-0.032	-0.017	39.928	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	82	MET	0	0.020	0.022	37.347	0.000	0.000	0.000	0.000	0.000	0.000
77	B	83	GLN	0	0.060	0.037	33.005	0.004	0.004	0.000	0.000	0.000	0.000
78	B	84	ASN	0	-0.007	0.008	32.546	0.001	0.001	0.000	0.000	0.000	0.000
79	B	85	CYS	0	-0.057	-0.033	31.637	0.006	0.006	0.000	0.000	0.000	0.000
80	B	86	VAL	0	-0.010	0.004	29.733	0.002	0.002	0.000	0.000	0.000	0.000
81	B	87	LEU	0	-0.028	-0.016	32.972	0.002	0.002	0.000	0.000	0.000	0.000
82	B	88	LYS	1	0.943	0.972	34.594	0.063	0.063	0.000	0.000	0.000	0.000
83	B	89	LEU	0	0.000	-0.010	36.418	0.003	0.003	0.000	0.000	0.000	0.000
84	B	90	LYS	1	0.923	0.974	37.839	0.039	0.039	0.000	0.000	0.000	0.000
85	B	91	VAL	0	-0.020	-0.018	37.897	0.003	0.003	0.000	0.000	0.000	0.000
86	B	92	ASP	-1	-0.862	-0.932	40.778	-0.009	-0.009	0.000	0.000	0.000	0.000
87	B	93	THR	0	-0.029	-0.019	39.357	0.002	0.002	0.000	0.000	0.000	0.000
88	B	94	ALA	0	0.006	-0.007	36.946	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	95	ASN	0	-0.005	-0.017	30.662	0.010	0.010	0.000	0.000	0.000	0.000
90	B	96	PRO	0	-0.006	0.010	33.718	-0.004	-0.004	0.000	0.000	0.000	0.000
91	B	97	LYS	1	0.909	0.955	29.487	-0.026	-0.026	0.000	0.000	0.000	0.000
92	B	98	THR	0	0.030	0.016	28.742	-0.002	-0.002	0.000	0.000	0.000	0.000
93	B	99	PRO	0	-0.024	0.010	24.530	0.001	0.001	0.000	0.000	0.000	0.000
94	B	100	LYS	1	0.957	0.969	24.546	0.085	0.085	0.000	0.000	0.000	0.000
95	B	101	TYR	0	-0.017	-0.003	24.110	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	102	LYS	1	0.966	0.967	23.315	0.160	0.160	0.000	0.000	0.000	0.000
97	B	103	PHE	0	0.002	0.014	23.881	-0.005	-0.005	0.000	0.000	0.000	0.000
98	B	104	VAL	0	-0.011	-0.007	19.785	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	105	ARG	1	0.830	0.912	22.357	0.176	0.176	0.000	0.000	0.000	0.000
100	B	106	ILE	0	-0.045	-0.018	16.373	-0.008	-0.008	0.000	0.000	0.000	0.000
101	B	107	GLN	0	0.011	-0.017	17.609	0.035	0.035	0.000	0.000	0.000	0.000
102	B	108	PRO	0	-0.013	-0.018	16.785	-0.033	-0.033	0.000	0.000	0.000	0.000
103	B	109	GLY	0	0.033	0.013	13.606	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	110	GLN	0	0.051	0.050	11.953	-0.074	-0.074	0.000	0.000	0.000	0.000
105	B	111	THR	0	-0.019	-0.029	8.236	0.121	0.121	0.000	0.000	0.000	0.000
106	B	112	PHE	0	-0.017	-0.010	11.484	0.052	0.052	0.000	0.000	0.000	0.000
107	B	113	SER	0	0.018	0.011	12.522	0.020	0.020	0.000	0.000	0.000	0.000
108	B	114	VAL	0	0.003	0.007	14.473	0.004	0.004	0.000	0.000	0.000	0.000
109	B	115	LEU	0	0.001	0.013	17.704	0.031	0.031	0.000	0.000	0.000	0.000
110	B	116	ALA	0	0.020	0.017	20.266	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	117	CYS	0	-0.026	0.013	22.275	0.023	0.023	0.000	0.000	0.000	0.000
112	B	118	TYR	0	0.026	0.004	24.879	-0.009	-0.009	0.000	0.000	0.000	0.000
113	B	119	ASN	0	-0.003	0.004	29.194	0.001	0.001	0.000	0.000	0.000	0.000
114	B	120	GLY	0	0.031	0.008	30.378	0.003	0.003	0.000	0.000	0.000	0.000
115	B	121	SER	0	-0.048	-0.016	29.466	0.005	0.005	0.000	0.000	0.000	0.000
116	B	122	PRO	0	-0.006	-0.040	24.399	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	123	SER	0	-0.057	-0.014	23.976	0.018	0.018	0.000	0.000	0.000	0.000
118	B	124	GLY	0	0.045	0.016	20.184	0.029	0.029	0.000	0.000	0.000	0.000
119	B	125	VAL	0	-0.024	-0.008	15.464	-0.038	-0.038	0.000	0.000	0.000	0.000
120	B	126	TYR	0	-0.013	-0.009	13.742	0.048	0.048	0.000	0.000	0.000	0.000
121	B	127	GLN	0	0.041	0.022	8.308	0.126	0.126	0.000	0.000	0.000	0.000
122	B	128	CYS	0	-0.058	-0.012	11.491	0.007	0.007	0.000	0.000	0.000	0.000
123	B	129	ALA	0	0.075	0.035	10.932	-0.083	-0.083	0.000	0.000	0.000	0.000
124	B	130	MET	0	-0.042	0.023	12.740	0.079	0.079	0.000	0.000	0.000	0.000
125	B	131	ARG	1	0.709	0.840	12.758	0.426	0.426	0.000	0.000	0.000	0.000
126	B	132	PRO	0	0.084	0.036	16.133	0.024	0.024	0.000	0.000	0.000	0.000
127	B	133	ASN	0	-0.015	0.016	19.106	0.012	0.012	0.000	0.000	0.000	0.000
128	B	134	PHE	0	0.011	0.004	20.605	0.026	0.026	0.000	0.000	0.000	0.000
129	B	135	THR	0	-0.058	-0.019	20.896	0.019	0.019	0.000	0.000	0.000	0.000
130	B	136	ILE	0	0.044	0.016	16.546	-0.032	-0.032	0.000	0.000	0.000	0.000
131	B	137	LYS	1	0.988	0.988	15.141	0.374	0.374	0.000	0.000	0.000	0.000
132	B	138	GLY	0	0.054	0.021	16.232	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	139	NME	0	-0.024	0.007	18.421	0.009	0.009	0.000	0.000	0.000	0.000
134	B	142	ACE	0	0.016	-0.003	30.511	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	143	GLY	0	0.037	0.008	29.483	0.003	0.003	0.000	0.000	0.000	0.000
136	B	144	SER	0	0.055	0.038	25.164	0.002	0.002	0.000	0.000	0.000	0.000
137	B	145	CYS	0	-0.027	-0.001	26.460	-0.011	-0.011	0.000	0.000	0.000	0.000
138	B	146	GLY	0	0.046	0.004	27.782	0.009	0.009	0.000	0.000	0.000	0.000
139	B	147	SER	0	-0.064	-0.025	23.087	0.005	0.005	0.000	0.000	0.000	0.000
140	B	148	VAL	0	0.005	-0.009	21.990	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	149	GLY	0	-0.006	-0.016	18.632	0.007	0.007	0.000	0.000	0.000	0.000
142	B	150	PHE	0	-0.040	-0.037	17.138	0.004	0.004	0.000	0.000	0.000	0.000
143	B	151	ASN	0	0.055	0.028	12.965	-0.081	-0.081	0.000	0.000	0.000	0.000
144	B	152	ILE	0	-0.034	-0.010	14.823	0.046	0.046	0.000	0.000	0.000	0.000
145	B	153	ASP	-1	-0.816	-0.876	14.778	-0.365	-0.365	0.000	0.000	0.000	0.000
146	B	154	TYR	0	0.023	-0.003	14.898	0.043	0.043	0.000	0.000	0.000	0.000
147	B	155	ASP	-1	-0.829	-0.912	18.658	-0.034	-0.034	0.000	0.000	0.000	0.000
148	B	156	CYS	0	-0.042	-0.021	20.496	0.021	0.021	0.000	0.000	0.000	0.000
149	B	157	VAL	0	0.005	0.012	19.644	-0.023	-0.023	0.000	0.000	0.000	0.000
150	B	158	SER	0	-0.021	-0.038	18.767	0.012	0.012	0.000	0.000	0.000	0.000
151	B	159	PHE	0	0.027	0.002	19.411	-0.019	-0.019	0.000	0.000	0.000	0.000
152	B	160	CYS	0	0.038	0.021	18.021	-0.005	-0.005	0.000	0.000	0.000	0.000
153	B	161	TYR	0	-0.022	0.023	20.010	-0.007	-0.007	0.000	0.000	0.000	0.000
154	B	162	MET	0	0.031	0.035	21.808	0.016	0.016	0.000	0.000	0.000	0.000
155	B	163	HIS	0	-0.011	0.004	23.570	-0.018	-0.018	0.000	0.000	0.000	0.000
156	B	164	HIS	1	0.785	0.896	25.113	0.103	0.103	0.000	0.000	0.000	0.000
157	B	165	MET	0	0.022	0.012	27.179	0.012	0.012	0.000	0.000	0.000	0.000
158	B	166	GLU	-1	-0.768	-0.890	25.551	-0.073	-0.073	0.000	0.000	0.000	0.000
159	B	167	LEU	0	-0.033	-0.008	25.433	0.006	0.006	0.000	0.000	0.000	0.000
160	B	168	PRO	0	0.033	0.015	27.494	0.003	0.003	0.000	0.000	0.000	0.000
161	B	169	THR	0	-0.047	-0.026	24.758	0.006	0.006	0.000	0.000	0.000	0.000
162	B	170	GLY	0	0.014	0.010	24.518	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	171	VAL	0	-0.043	-0.005	20.513	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	172	HIS	1	0.714	0.859	20.778	0.116	0.116	0.000	0.000	0.000	0.000
165	B	173	ALA	0	0.080	0.037	22.580	-0.020	-0.020	0.000	0.000	0.000	0.000
166	B	174	GLY	0	0.017	-0.019	24.543	0.017	0.017	0.000	0.000	0.000	0.000
167	B	175	THR	0	-0.046	-0.030	25.414	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	176	ASP	-1	-0.694	-0.829	24.134	-0.144	-0.144	0.000	0.000	0.000	0.000
169	B	177	LEU	0	0.011	-0.001	23.904	0.014	0.014	0.000	0.000	0.000	0.000
170	B	178	GLU	-1	-0.936	-0.951	27.004	-0.106	-0.106	0.000	0.000	0.000	0.000
171	B	179	GLY	0	-0.004	0.001	28.887	0.007	0.007	0.000	0.000	0.000	0.000
172	B	180	ASN	0	-0.063	-0.057	28.009	0.012	0.012	0.000	0.000	0.000	0.000
173	B	181	PHE	0	0.007	-0.008	27.170	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	182	TYR	0	-0.060	-0.021	21.685	-0.010	-0.010	0.000	0.000	0.000	0.000
175	B	183	GLY	0	0.104	0.028	24.795	0.004	0.004	0.000	0.000	0.000	0.000
176	B	184	PRO	0	-0.055	0.009	26.085	0.010	0.010	0.000	0.000	0.000	0.000
177	B	185	PHE	0	0.008	-0.001	25.043	0.007	0.007	0.000	0.000	0.000	0.000
178	B	186	VAL	0	0.032	0.021	30.418	0.001	0.001	0.000	0.000	0.000	0.000
179	B	187	ASP	-1	-0.729	-0.834	32.755	-0.069	-0.069	0.000	0.000	0.000	0.000
180	B	188	ARG	1	0.916	0.953	33.995	0.066	0.066	0.000	0.000	0.000	0.000
181	B	189	GLN	0	0.025	0.011	35.279	-0.005	-0.005	0.000	0.000	0.000	0.000
182	B	190	THR	0	0.001	0.010	36.214	0.003	0.003	0.000	0.000	0.000	0.000
183	B	191	ALA	0	0.014	0.016	35.630	-0.002	-0.002	0.000	0.000	0.000	0.000
184	B	192	GLN	0	0.036	-0.006	31.359	-0.009	-0.009	0.000	0.000	0.000	0.000
185	B	193	ALA	0	0.001	-0.004	29.396	0.003	0.003	0.000	0.000	0.000	0.000
186	B	194	ALA	0	-0.002	0.010	24.321	-0.003	-0.003	0.000	0.000	0.000	0.000
187	B	195	GLY	0	0.022	0.011	26.225	0.007	0.007	0.000	0.000	0.000	0.000
188	B	196	THR	0	-0.007	-0.011	24.636	-0.004	-0.004	0.000	0.000	0.000	0.000
189	B	197	ASP	-1	-0.811	-0.897	18.254	-0.311	-0.311	0.000	0.000	0.000	0.000
190	B	198	THR	0	-0.017	0.008	18.439	0.016	0.016	0.000	0.000	0.000	0.000
191	B	199	THR	0	-0.006	0.004	13.408	-0.031	-0.031	0.000	0.000	0.000	0.000
192	B	200	ILE	0	-0.035	-0.013	12.104	0.040	0.040	0.000	0.000	0.000	0.000
193	B	201	THR	0	0.014	-0.038	12.164	-0.088	-0.088	0.000	0.000	0.000	0.000
194	B	202	VAL	0	0.020	0.004	11.879	-0.033	-0.033	0.000	0.000	0.000	0.000
195	B	203	ASN	0	0.010	0.007	8.389	-0.032	-0.032	0.000	0.000	0.000	0.000
196	B	204	VAL	0	-0.013	0.017	7.642	-0.158	-0.158	0.000	0.000	0.000	0.000
197	B	205	LEU	0	-0.001	-0.003	9.034	0.015	0.015	0.000	0.000	0.000	0.000
198	B	206	ALA	0	0.030	0.020	6.695	0.071	0.071	0.000	0.000	0.000	0.000
199	B	207	TRP	0	0.007	0.007	2.935	-0.405	0.734	0.100	-0.261	-0.978	0.001
200	B	208	LEU	0	0.008	-0.005	5.675	0.448	0.448	0.000	0.000	0.000	0.000
201	B	209	TYR	0	-0.033	-0.041	8.302	0.107	0.107	0.000	0.000	0.000	0.000
202	B	210	ALA	0	0.030	0.018	3.285	-1.324	-0.131	0.361	-0.493	-1.062	0.005
203	B	211	ALA	0	-0.024	-0.012	5.369	-0.152	0.071	0.000	-0.007	-0.217	0.000
204	B	212	VAL	0	-0.011	0.003	6.254	-0.053	-0.053	0.000	0.000	0.000	0.000
205	B	213	ILE	0	-0.028	-0.007	6.020	0.010	0.010	0.000	0.000	0.000	0.000
206	B	214	ASN	0	-0.118	-0.052	3.200	-0.894	0.060	0.050	-0.264	-0.740	-0.001
207	B	215	GLY	0	-0.015	-0.001	6.535	0.009	0.009	0.000	0.000	0.000	0.000
208	B	216	ASP	-1	-0.876	-0.955	7.929	-0.260	-0.260	0.000	0.000	0.000	0.000
209	B	217	ARG	1	0.963	0.953	9.719	0.093	0.093	0.000	0.000	0.000	0.000
210	B	218	TRP	0	-0.046	-0.025	11.427	0.009	0.009	0.000	0.000	0.000	0.000
211	B	219	PHE	0	0.005	0.000	9.647	0.001	0.001	0.000	0.000	0.000	0.000
212	B	220	LEU	0	-0.017	0.008	14.116	-0.007	-0.007	0.000	0.000	0.000	0.000
213	B	221	ASN	0	0.002	-0.005	16.530	0.017	0.017	0.000	0.000	0.000	0.000
214	B	222	ARG	1	0.933	0.965	20.295	0.084	0.084	0.000	0.000	0.000	0.000
215	B	223	PHE	0	-0.031	-0.010	22.666	0.008	0.008	0.000	0.000	0.000	0.000
216	B	224	THR	0	0.090	0.046	22.279	-0.016	-0.016	0.000	0.000	0.000	0.000
217	B	225	THR	0	-0.024	-0.014	21.429	0.016	0.016	0.000	0.000	0.000	0.000
218	B	226	THR	0	0.038	0.022	24.150	-0.006	-0.006	0.000	0.000	0.000	0.000
219	B	227	LEU	0	0.054	0.015	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
220	B	228	ASN	0	-0.045	-0.032	23.764	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	229	ASP	-1	-0.821	-0.921	26.424	-0.141	-0.141	0.000	0.000	0.000	0.000
222	B	230	PHE	0	-0.043	-0.013	17.222	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	231	ASN	0	0.055	0.027	21.741	-0.021	-0.021	0.000	0.000	0.000	0.000
224	B	232	LEU	0	-0.006	0.008	23.403	0.000	0.000	0.000	0.000	0.000	0.000
225	B	233	VAL	0	-0.043	-0.023	21.738	0.005	0.005	0.000	0.000	0.000	0.000
226	B	234	ALA	0	-0.029	-0.017	19.846	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	235	MET	0	0.015	-0.004	21.399	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	236	LYS	1	0.875	0.960	24.041	0.169	0.169	0.000	0.000	0.000	0.000
229	B	237	TYR	0	0.002	-0.006	20.127	0.015	0.015	0.000	0.000	0.000	0.000
230	B	238	ASN	0	-0.039	-0.005	20.167	-0.007	-0.007	0.000	0.000	0.000	0.000
231	B	239	TYR	0	0.001	-0.018	13.447	-0.029	-0.029	0.000	0.000	0.000	0.000
232	B	240	GLU	-1	-0.920	-0.960	17.395	-0.258	-0.258	0.000	0.000	0.000	0.000
233	B	241	PRO	0	-0.013	0.024	18.709	-0.014	-0.014	0.000	0.000	0.000	0.000
234	B	242	LEU	0	-0.012	-0.011	15.512	-0.022	-0.022	0.000	0.000	0.000	0.000
235	B	243	THR	0	0.027	-0.001	19.062	0.032	0.032	0.000	0.000	0.000	0.000
236	B	244	GLN	0	0.004	-0.019	19.733	-0.008	-0.008	0.000	0.000	0.000	0.000
237	B	245	ASP	-1	-0.881	-0.932	18.458	-0.353	-0.353	0.000	0.000	0.000	0.000
238	B	246	HIS	0	0.057	0.014	15.918	-0.029	-0.029	0.000	0.000	0.000	0.000
239	B	247	VAL	0	-0.040	-0.024	15.556	-0.038	-0.038	0.000	0.000	0.000	0.000
240	B	248	ASP	-1	-0.857	-0.926	17.116	-0.277	-0.277	0.000	0.000	0.000	0.000
241	B	249	ILE	0	-0.050	-0.017	12.858	-0.022	-0.022	0.000	0.000	0.000	0.000
242	B	250	LEU	0	-0.036	-0.025	10.902	-0.070	-0.070	0.000	0.000	0.000	0.000
243	B	251	GLY	0	0.037	0.026	13.410	0.012	0.012	0.000	0.000	0.000	0.000
244	B	252	PRO	0	-0.010	-0.017	11.978	0.027	0.027	0.000	0.000	0.000	0.000
245	B	253	LEU	0	0.020	0.013	7.255	0.022	0.022	0.000	0.000	0.000	0.000
246	B	254	SER	0	-0.001	0.023	11.205	0.066	0.066	0.000	0.000	0.000	0.000
247	B	255	ALA	0	-0.047	-0.017	14.590	0.042	0.042	0.000	0.000	0.000	0.000
248	B	256	GLN	0	-0.034	-0.015	9.089	0.054	0.054	0.000	0.000	0.000	0.000
249	B	257	THR	0	-0.033	-0.042	10.663	0.049	0.049	0.000	0.000	0.000	0.000
250	B	258	GLY	0	-0.005	0.008	13.529	0.036	0.036	0.000	0.000	0.000	0.000
251	B	259	ILE	0	-0.026	0.002	14.325	0.022	0.022	0.000	0.000	0.000	0.000
252	B	260	ALA	0	0.052	0.027	15.718	-0.033	-0.033	0.000	0.000	0.000	0.000
253	B	261	VAL	0	0.056	0.035	15.266	0.003	0.003	0.000	0.000	0.000	0.000
254	B	262	LEU	0	-0.023	-0.026	16.946	-0.004	-0.004	0.000	0.000	0.000	0.000
255	B	263	ASP	-1	-0.913	-0.949	18.565	-0.179	-0.179	0.000	0.000	0.000	0.000
256	B	264	MET	0	0.053	0.021	11.606	0.009	0.009	0.000	0.000	0.000	0.000
257	B	265	CYS	0	-0.075	-0.032	15.994	-0.014	-0.014	0.000	0.000	0.000	0.000
258	B	266	ALA	0	-0.036	-0.009	17.693	0.007	0.007	0.000	0.000	0.000	0.000
259	B	267	SER	0	0.045	0.026	15.653	0.012	0.012	0.000	0.000	0.000	0.000
260	B	268	LEU	0	-0.003	0.004	13.360	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	269	LYS	1	0.932	0.963	16.081	0.178	0.178	0.000	0.000	0.000	0.000
262	B	270	GLU	-1	-0.960	-0.985	19.353	-0.139	-0.139	0.000	0.000	0.000	0.000
263	B	271	LEU	0	0.013	0.007	13.159	0.010	0.010	0.000	0.000	0.000	0.000
264	B	272	LEU	0	-0.059	-0.026	16.404	0.007	0.007	0.000	0.000	0.000	0.000
265	B	273	GLN	0	-0.073	-0.030	18.795	0.018	0.018	0.000	0.000	0.000	0.000
266	B	274	ASN	0	-0.067	-0.039	20.562	0.028	0.028	0.000	0.000	0.000	0.000
267	B	275	GLY	0	-0.005	0.019	17.514	0.014	0.014	0.000	0.000	0.000	0.000
268	B	276	MET	0	-0.025	-0.023	13.038	0.015	0.015	0.000	0.000	0.000	0.000
269	B	277	ASN	0	-0.054	-0.027	15.959	0.006	0.006	0.000	0.000	0.000	0.000
270	B	278	NME	0	0.054	0.039	15.245	0.017	0.017	0.000	0.000	0.000	0.000
271	B	279	ACE	0	-0.005	-0.008	9.366	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	280	THR	0	-0.068	-0.041	9.601	0.072	0.072	0.000	0.000	0.000	0.000
273	B	281	ILE	0	0.061	0.066	6.979	0.042	0.042	0.000	0.000	0.000	0.000
274	B	282	LEU	0	-0.007	-0.002	2.327	-2.085	-1.103	3.110	-1.159	-2.934	0.002
275	B	283	GLY	0	-0.030	-0.003	3.972	-0.751	-0.576	0.001	-0.067	-0.108	0.000
276	B	284	SER	0	-0.041	-0.019	6.232	0.217	0.217	0.000	0.000	0.000	0.000
277	B	285	ALA	0	0.011	-0.010	7.646	0.132	0.132	0.000	0.000	0.000	0.000
278	B	286	LEU	0	0.009	-0.005	11.244	0.028	0.028	0.000	0.000	0.000	0.000
279	B	287	LEU	0	0.013	0.010	9.618	-0.122	-0.122	0.000	0.000	0.000	0.000
280	B	288	GLU	-1	-0.852	-0.926	5.535	-1.248	-1.248	0.000	0.000	0.000	0.000
281	B	289	ASP	-1	-0.733	-0.842	7.709	-0.651	-0.651	0.000	0.000	0.000	0.000
282	B	290	GLU	-1	-0.864	-0.948	7.690	-0.385	-0.385	0.000	0.000	0.000	0.000
283	B	291	PHE	0	-0.003	-0.006	2.875	-3.598	-1.304	2.542	-1.038	-3.799	-0.013
284	B	292	THR	0	-0.038	-0.027	5.386	0.153	0.191	0.000	-0.002	-0.037	0.000
285	B	293	PRO	0	0.040	-0.007	6.258	-0.355	-0.355	0.000	0.000	0.000	0.000
286	B	294	PHE	0	-0.031	-0.011	7.531	-0.110	-0.110	0.000	0.000	0.000	0.000
287	B	295	ASP	-1	-0.723	-0.827	5.004	-1.232	-1.232	0.000	0.000	0.000	0.000
288	B	296	VAL	0	-0.033	-0.004	2.547	-1.977	-0.633	0.505	-0.507	-1.342	0.001
289	B	297	VAL	0	-0.084	-0.033	3.606	-0.490	-0.082	0.001	-0.101	-0.308	-0.001
290	B	298	ARG	0	-0.032	0.013	4.562	-1.240	-1.069	0.000	-0.010	-0.161	0.000
291	B	302	HOH	0	-0.032	-0.044	42.288	0.000	0.000	0.000	0.000	0.000	0.000
292	B	304	HOH	0	-0.042	-0.044	14.291	0.029	0.029	0.000	0.000	0.000	0.000
293	B	305	HOH	0	-0.038	-0.022	18.428	0.007	0.007	0.000	0.000	0.000	0.000
294	B	306	HOH	0	-0.036	-0.029	6.627	0.120	0.120	0.000	0.000	0.000	0.000
295	B	307	HOH	0	0.013	0.002	29.210	0.003	0.003	0.000	0.000	0.000	0.000
296	B	308	HOH	0	-0.032	-0.035	9.342	-0.024	-0.024	0.000	0.000	0.000	0.000
297	B	309	HOH	0	-0.017	-0.025	31.047	0.003	0.003	0.000	0.000	0.000	0.000
298	B	310	HOH	0	-0.083	-0.071	30.981	0.002	0.002	0.000	0.000	0.000	0.000
299	B	311	HOH	0	-0.008	-0.018	24.751	0.003	0.003	0.000	0.000	0.000	0.000
300	B	312	HOH	0	-0.040	-0.030	27.061	-0.003	-0.003	0.000	0.000	0.000	0.000
301	B	313	HOH	0	-0.068	-0.061	11.431	0.030	0.030	0.000	0.000	0.000	0.000
302	B	314	HOH	0	-0.059	-0.052	26.333	0.005	0.005	0.000	0.000	0.000	0.000
303	B	315	HOH	0	0.008	-0.004	38.462	0.000	0.000	0.000	0.000	0.000	0.000
304	B	316	HOH	0	0.019	0.016	33.193	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	317	HOH	0	-0.006	0.001	9.520	0.013	0.013	0.000	0.000	0.000	0.000
306	B	319	HOH	0	-0.030	-0.026	10.055	0.012	0.012	0.000	0.000	0.000	0.000
307	B	321	HOH	0	-0.005	-0.014	12.610	-0.022	-0.022	0.000	0.000	0.000	0.000
308	B	322	HOH	0	0.023	0.006	23.847	0.005	0.005	0.000	0.000	0.000	0.000
309	B	323	HOH	0	-0.072	-0.059	32.420	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	324	HOH	0	-0.010	-0.020	23.210	-0.007	-0.007	0.000	0.000	0.000	0.000
311	B	325	HOH	0	-0.008	-0.012	23.071	0.005	0.005	0.000	0.000	0.000	0.000
312	B	326	HOH	0	0.001	-0.024	6.416	-0.127	-0.127	0.000	0.000	0.000	0.000
313	B	328	HOH	0	0.027	0.021	33.442	0.000	0.000	0.000	0.000	0.000	0.000
314	B	330	HOH	0	-0.008	-0.012	24.230	0.004	0.004	0.000	0.000	0.000	0.000
315	B	331	HOH	0	0.037	0.026	23.704	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	332	HOH	0	-0.007	-0.014	12.375	-0.040	-0.040	0.000	0.000	0.000	0.000
317	B	333	HOH	0	-0.002	0.002	25.150	0.001	0.001	0.000	0.000	0.000	0.000
318	B	334	HOH	0	0.011	0.011	17.613	-0.013	-0.013	0.000	0.000	0.000	0.000
319	B	337	HOH	0	0.003	-0.005	33.322	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	338	HOH	0	0.042	0.022	28.472	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	339	HOH	0	-0.005	0.003	31.237	0.002	0.002	0.000	0.000	0.000	0.000
322	B	341	HOH	0	0.002	-0.007	33.565	0.000	0.000	0.000	0.000	0.000	0.000
323	B	342	HOH	0	0.008	0.008	45.344	0.000	0.000	0.000	0.000	0.000	0.000
324	B	343	HOH	0	0.021	0.012	37.311	0.000	0.000	0.000	0.000	0.000	0.000
325	B	345	HOH	0	0.014	0.009	15.889	-0.021	-0.021	0.000	0.000	0.000	0.000
326	B	346	HOH	0	0.034	0.021	24.478	0.001	0.001	0.000	0.000	0.000	0.000
327	B	347	HOH	0	-0.009	-0.007	39.597	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	348	HOH	0	0.032	0.014	49.907	0.000	0.000	0.000	0.000	0.000	0.000
329	B	349	HOH	0	-0.015	-0.009	23.497	0.006	0.006	0.000	0.000	0.000	0.000
330	B	351	HOH	0	-0.014	-0.009	26.529	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	354	HOH	0	0.016	0.009	28.095	-0.005	-0.005	0.000	0.000	0.000	0.000
332	B	355	HOH	0	-0.003	0.001	30.141	-0.003	-0.003	0.000	0.000	0.000	0.000

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