FMO DATABASE

FMODB ID: 8JMQY

Calculation Name: 6WTM-B-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WTM

Chain ID: B

ChEMBL ID:

UniProt ID: P0DTD1

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	353
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4513031.32706
FMO2-HF: Nuclear repulsion	4387392.864252
FMO2-HF: Total energy	-125638.462808
FMO2-MP2: Total energy	-125991.588912

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:1:SER )

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

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.
-6.3	-3.404	0.961	-1.717	-2.139	-0.015

Interaction energy analysis for fragmet #1(B:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / q_NPA : -0.019

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	3	PHE	0	0.016	0.000	3.736	-1.686	-0.560	-0.006	-0.517	-0.603	0.002
4	B	4	ARG	1	0.901	0.933	6.641	0.975	0.975	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.939	0.981	9.749	0.275	0.275	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.020	0.008	8.187	0.094	0.094	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.042	0.026	13.163	0.025	0.025	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.007	-0.016	15.619	-0.045	-0.045	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.019	0.003	16.442	0.033	0.033	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.002	-0.024	19.024	0.008	0.008	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.014	0.019	22.266	0.016	0.016	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.919	0.956	21.819	0.221	0.221	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.033	0.025	25.214	0.012	0.012	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.831	-0.896	24.263	-0.125	-0.125	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.066	-0.021	28.349	0.011	0.011	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.036	-0.022	30.559	0.007	0.007	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.041	0.010	30.410	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.015	-0.006	33.322	0.006	0.006	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.015	0.000	36.952	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.021	-0.015	39.302	0.003	0.003	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.019	-0.016	41.951	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.043	-0.011	45.010	0.002	0.002	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.022	-0.005	47.925	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.004	-0.022	48.063	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.019	0.023	43.510	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.030	0.026	40.437	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.062	-0.016	38.251	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.026	-0.013	34.372	0.004	0.004	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.023	0.004	36.517	0.000	0.000	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.009	-0.003	31.520	-0.002	-0.002	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.027	-0.016	35.113	0.004	0.004	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.003	0.011	32.175	-0.005	-0.005	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.806	-0.907	36.193	-0.082	-0.082	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.856	-0.924	38.842	-0.062	-0.062	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.025	-0.015	40.108	0.004	0.004	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.002	-0.004	39.035	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.052	-0.051	36.704	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.012	-0.001	37.566	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.040	0.023	37.293	0.001	0.001	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.849	0.882	39.972	0.066	0.066	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.058	-0.033	39.304	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.024	0.009	42.516	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.083	-0.048	44.217	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.106	-0.033	46.839	0.002	0.002	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.001	-0.042	47.583	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.009	-0.011	47.291	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.904	-0.964	48.282	-0.038	-0.038	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.823	-0.861	50.190	-0.041	-0.041	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.018	0.017	43.719	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.012	0.027	47.637	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.100	-0.050	49.855	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.015	0.041	47.747	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.043	0.019	50.975	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.036	-0.038	45.378	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.895	-0.946	50.565	-0.051	-0.051	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.887	-0.946	53.026	-0.038	-0.038	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.044	-0.035	50.825	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.012	-0.008	49.180	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.016	0.000	52.233	0.001	0.001	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.859	0.941	55.628	0.037	0.037	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.906	0.973	51.138	0.042	0.042	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.013	-0.006	54.123	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.067	0.037	51.314	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.023	0.014	50.892	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.064	-0.044	52.299	0.002	0.002	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.041	-0.022	46.587	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.006	0.008	46.810	0.001	0.001	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.043	0.022	41.485	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.053	-0.039	41.484	0.004	0.004	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.063	0.032	38.164	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.023	0.017	37.294	0.003	0.003	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.000	-0.011	38.010	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.007	0.004	41.196	0.003	0.003	0.000	0.000	0.000	0.000
74	B	74	GLN	0	-0.017	-0.010	42.513	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.028	0.019	41.270	0.001	0.001	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.954	1.000	45.584	0.039	0.039	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.053	0.028	46.540	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.025	-0.019	48.779	0.003	0.003	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.021	-0.011	49.450	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.825	0.894	47.675	0.045	0.045	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.030	-0.007	47.018	0.001	0.001	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.032	0.045	45.794	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.026	0.018	41.383	0.002	0.002	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.031	-0.019	41.488	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.019	-0.003	40.514	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.005	0.017	37.980	0.000	0.000	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.005	-0.013	41.191	0.004	0.004	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.880	0.958	41.331	0.068	0.068	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.002	-0.017	42.945	0.004	0.004	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.895	0.968	43.708	0.055	0.055	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.016	-0.015	42.571	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.935	-0.988	45.806	-0.043	-0.043	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.057	-0.023	42.652	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.035	0.006	40.371	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.021	-0.034	34.527	0.006	0.006	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.008	0.013	36.997	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.907	0.955	31.908	0.076	0.076	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.010	0.002	31.941	-0.009	-0.009	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.007	0.014	28.418	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.958	0.979	28.789	0.131	0.131	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.025	-0.006	28.793	-0.013	-0.013	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.926	0.952	27.580	0.170	0.170	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.022	0.022	30.374	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.016	-0.020	27.339	0.002	0.002	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.817	0.899	30.616	0.110	0.110	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.034	-0.014	25.639	-0.003	-0.003	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.001	-0.016	27.400	0.014	0.014	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.020	0.000	26.856	-0.013	-0.013	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.033	0.016	24.265	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.001	0.011	22.244	-0.012	-0.012	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.036	-0.040	17.982	0.016	0.016	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.024	-0.014	21.086	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.013	0.022	18.961	-0.016	-0.016	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.014	0.012	21.267	0.021	0.021	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.001	0.008	23.566	-0.008	-0.008	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.038	0.032	25.708	0.012	0.012	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.021	0.010	27.960	0.002	0.002	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.026	0.015	30.543	0.003	0.003	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.002	-0.012	34.323	0.002	0.002	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.022	0.012	35.242	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.069	-0.023	32.431	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.013	-0.020	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.041	-0.004	27.952	0.005	0.005	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.041	0.002	23.796	0.004	0.004	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.022	-0.006	19.565	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.002	-0.004	19.252	-0.010	-0.010	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.016	0.007	16.551	0.024	0.024	0.000	0.000	0.000	0.000
128	B	128	CYS	0	0.002	0.010	19.080	0.019	0.019	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.008	0.008	21.169	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.012	0.022	22.756	0.023	0.023	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.755	0.846	23.030	0.173	0.173	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.021	0.035	26.639	0.006	0.006	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.009	0.027	29.655	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.002	-0.010	31.036	0.008	0.008	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.007	-0.003	30.983	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.001	-0.005	26.535	-0.012	-0.012	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.950	0.969	25.613	0.149	0.149	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.056	0.030	25.295	-0.014	-0.014	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.081	-0.044	26.438	0.011	0.011	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.000	-0.014	28.178	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.059	0.039	31.395	0.006	0.006	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.056	0.023	34.365	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.013	0.010	37.046	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.012	0.002	32.218	-0.003	-0.003	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.045	-0.024	33.447	-0.006	-0.006	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.050	0.000	35.047	0.003	0.003	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.051	-0.017	29.641	-0.003	-0.003	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.004	-0.005	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.017	-0.016	25.729	-0.009	-0.009	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.036	-0.039	21.794	0.010	0.010	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.036	-0.003	20.518	-0.047	-0.047	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.055	-0.018	19.846	0.028	0.028	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.902	-0.943	19.814	-0.291	-0.291	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.019	-0.014	20.057	0.024	0.024	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.861	-0.935	21.337	-0.165	-0.165	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.056	-0.018	24.580	0.022	0.022	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.005	-0.007	24.610	-0.018	-0.018	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.005	0.000	25.109	0.022	0.022	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.050	0.014	26.151	-0.013	-0.013	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.003	0.010	26.344	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.023	0.018	28.182	0.005	0.005	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.023	0.032	30.046	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.047	0.024	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.006	0.016	33.100	0.010	0.010	0.000	0.000	0.000	0.000
165	B	165	MET	0	0.013	0.016	35.794	0.007	0.007	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.892	-0.938	34.126	-0.085	-0.085	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.024	-0.007	35.938	0.006	0.006	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.029	0.001	37.651	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.043	-0.028	36.050	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.028	0.023	34.583	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.043	-0.002	30.920	-0.006	-0.006	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.034	-0.023	30.073	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.043	0.018	32.134	-0.006	-0.006	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.026	-0.011	33.524	0.004	0.004	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.035	-0.017	34.345	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.737	-0.853	32.834	-0.113	-0.113	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.001	-0.015	31.840	0.006	0.006	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.969	-0.963	35.206	-0.087	-0.087	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.010	0.000	37.396	0.006	0.006	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.015	-0.014	37.801	0.008	0.008	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.046	-0.013	36.647	-0.006	-0.006	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.086	-0.023	30.592	-0.002	-0.002	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.050	0.010	34.686	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.047	-0.018	36.450	0.003	0.003	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.020	-0.003	34.965	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.029	0.007	40.063	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.706	-0.814	41.515	-0.067	-0.067	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.895	0.941	42.812	0.052	0.052	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.009	-0.004	44.106	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.016	-0.020	44.530	0.004	0.004	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.009	-0.003	43.906	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.036	0.027	40.850	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.009	0.002	40.422	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.027	0.018	35.186	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.015	-0.005	36.838	0.003	0.003	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.008	-0.014	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.826	-0.894	28.352	-0.145	-0.145	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.021	-0.014	29.198	0.004	0.004	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.007	-0.005	22.995	-0.009	-0.009	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.008	0.006	22.294	0.004	0.004	0.000	0.000	0.000	0.000
201	B	201	THR	0	-0.004	-0.049	21.739	-0.023	-0.023	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.023	0.001	20.495	-0.019	-0.019	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.014	0.011	18.326	-0.034	-0.034	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.006	0.015	16.811	-0.043	-0.043	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.008	16.318	-0.031	-0.031	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.017	0.021	14.873	-0.036	-0.036	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.032	-0.022	12.155	-0.077	-0.077	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.022	0.007	11.556	-0.058	-0.058	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.012	-0.028	11.924	-0.023	-0.023	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.021	0.014	8.369	-0.088	-0.088	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.008	-0.003	7.032	-0.252	-0.252	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.019	-0.001	7.834	-0.078	-0.078	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.043	-0.015	5.228	-0.041	-0.041	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.050	-0.042	2.591	-3.266	-1.505	0.967	-1.196	-1.531	-0.017
215	B	215	GLY	0	-0.004	0.009	4.298	-0.030	-0.021	0.000	-0.004	-0.005	0.000
216	B	216	ASP	-1	-0.888	-0.956	6.953	0.048	0.048	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.975	0.964	9.716	0.217	0.217	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.063	-0.028	12.753	0.043	0.043	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.007	-0.003	12.173	0.031	0.031	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.026	-0.004	14.130	0.004	0.004	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.029	0.030	17.635	0.021	0.021	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.926	0.944	21.292	0.109	0.109	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.017	-0.006	23.814	0.013	0.013	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.036	0.011	24.351	-0.011	-0.011	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.053	-0.076	25.955	0.009	0.009	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.005	0.002	28.205	-0.005	-0.005	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.086	0.041	27.587	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.007	-0.007	29.895	-0.004	-0.004	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.769	-0.850	30.843	-0.095	-0.095	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.019	-0.007	24.228	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.061	0.017	29.022	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.029	-0.008	30.820	0.004	0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	0.006	0.002	28.330	0.003	0.003	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.007	-0.005	28.077	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	MET	0	-0.017	-0.004	29.167	0.002	0.002	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.943	0.977	32.374	0.078	0.078	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.031	-0.021	28.100	0.006	0.006	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.042	-0.013	28.913	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.021	0.005	21.880	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.895	-0.937	27.064	-0.144	-0.144	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.019	0.008	27.537	-0.008	-0.008	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.003	0.006	23.388	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.009	-0.008	27.481	0.012	0.012	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.014	-0.016	27.384	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.828	-0.906	27.293	-0.159	-0.159	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.023	-0.023	23.964	-0.012	-0.012	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.030	-0.015	22.813	-0.021	-0.021	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.849	-0.917	22.758	-0.183	-0.183	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.030	-0.011	20.078	-0.018	-0.018	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.036	-0.019	17.405	-0.035	-0.035	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.033	0.030	18.320	-0.020	-0.020	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.000	-0.013	16.693	-0.005	-0.005	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.001	0.003	12.231	-0.032	-0.032	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.047	-0.017	14.557	-0.008	-0.008	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.022	-0.020	17.042	0.009	0.009	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.040	-0.016	9.422	-0.084	-0.084	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.026	-0.025	11.142	0.011	0.011	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.004	0.022	13.596	0.029	0.029	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.015	0.003	14.090	0.033	0.033	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.042	0.023	17.748	-0.017	-0.017	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.079	0.030	20.038	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.001	-0.013	21.131	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.874	-0.942	20.902	-0.141	-0.141	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.013	0.020	14.167	0.012	0.012	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.061	-0.036	19.431	0.003	0.003	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.010	0.017	22.505	0.013	0.013	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.021	-0.013	18.961	0.011	0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.014	0.002	19.918	0.007	0.007	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.873	0.940	21.300	0.120	0.120	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.914	-0.967	23.598	-0.076	-0.076	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.026	-0.006	17.871	0.008	0.008	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.067	-0.022	22.529	0.009	0.009	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.091	-0.034	25.266	0.009	0.009	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.004	0.000	25.250	0.010	0.010	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.007	0.013	24.104	0.009	0.009	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.006	-0.007	17.229	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.039	-0.028	21.175	0.011	0.011	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.001	0.005	22.313	0.008	0.008	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.906	0.980	17.377	0.084	0.084	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.010	-0.013	14.699	-0.003	-0.003	0.000	0.000	0.000	0.000
281	B	281	ILE	0	0.005	0.015	12.078	0.001	0.001	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.007	0.000	6.980	-0.029	-0.029	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.009	-0.002	10.115	0.002	0.002	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.047	-0.015	12.717	0.041	0.041	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.036	0.005	15.545	0.003	0.003	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.042	-0.022	18.265	0.013	0.013	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.003	-0.010	17.593	-0.029	-0.029	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.856	-0.918	14.727	-0.259	-0.259	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.763	-0.858	17.330	-0.242	-0.242	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.824	-0.933	17.889	-0.247	-0.247	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.037	-0.020	12.170	-0.040	-0.040	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.017	0.021	15.902	0.015	0.015	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.061	0.003	15.329	-0.064	-0.064	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.029	0.008	14.739	-0.051	-0.051	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.758	-0.840	13.710	-0.480	-0.480	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.011	0.005	9.866	-0.116	-0.116	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.018	0.013	9.731	-0.146	-0.146	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.872	0.925	10.652	0.460	0.460	0.000	0.000	0.000	0.000
299	B	299	GLN	0	0.005	-0.001	6.457	-0.287	-0.287	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.065	-0.041	5.695	-0.356	-0.356	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.038	-0.009	6.774	0.037	0.037	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.019	0.007	8.675	0.076	0.076	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.035	-0.019	9.294	0.136	0.136	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.016	-0.004	12.952	-0.036	-0.036	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.081	-0.057	15.083	0.026	0.026	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.912	-0.941	18.645	-0.195	-0.195	0.000	0.000	0.000	0.000
307	B	411	HOH	0	0.017	0.031	37.893	0.001	0.001	0.000	0.000	0.000	0.000
308	B	412	HOH	0	-0.008	0.000	37.341	0.000	0.000	0.000	0.000	0.000	0.000
309	B	415	HOH	0	-0.016	-0.007	18.463	-0.013	-0.013	0.000	0.000	0.000	0.000
310	B	416	HOH	0	0.001	-0.014	28.967	0.000	0.000	0.000	0.000	0.000	0.000
311	B	417	HOH	0	-0.057	-0.047	29.246	0.000	0.000	0.000	0.000	0.000	0.000
312	B	419	HOH	0	-0.037	-0.034	31.296	0.000	0.000	0.000	0.000	0.000	0.000
313	B	420	HOH	0	-0.020	-0.017	47.367	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	421	HOH	0	-0.024	-0.031	35.373	0.002	0.002	0.000	0.000	0.000	0.000
315	B	422	HOH	0	-0.060	-0.043	21.403	0.004	0.004	0.000	0.000	0.000	0.000
316	B	424	HOH	0	-0.055	-0.044	42.427	0.001	0.001	0.000	0.000	0.000	0.000
317	B	425	HOH	0	0.012	-0.011	43.171	0.000	0.000	0.000	0.000	0.000	0.000
318	B	426	HOH	0	-0.025	-0.020	23.904	0.008	0.008	0.000	0.000	0.000	0.000
319	B	427	HOH	0	0.002	-0.005	21.992	0.005	0.005	0.000	0.000	0.000	0.000
320	B	435	HOH	0	-0.029	-0.036	38.498	0.001	0.001	0.000	0.000	0.000	0.000
321	B	440	HOH	0	-0.005	-0.008	16.320	-0.004	-0.004	0.000	0.000	0.000	0.000
322	B	441	HOH	0	0.041	0.029	55.165	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	443	HOH	0	0.013	0.013	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	444	HOH	0	0.010	0.016	32.023	0.004	0.004	0.000	0.000	0.000	0.000
325	B	447	HOH	0	-0.026	-0.022	23.269	-0.001	-0.001	0.000	0.000	0.000	0.000
326	B	450	HOH	0	0.049	0.051	54.093	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	452	HOH	0	-0.009	-0.011	33.221	0.000	0.000	0.000	0.000	0.000	0.000
328	B	453	HOH	0	0.012	-0.001	25.370	-0.004	-0.004	0.000	0.000	0.000	0.000
329	B	455	HOH	0	-0.030	-0.030	40.730	0.001	0.001	0.000	0.000	0.000	0.000
330	B	457	HOH	0	-0.012	-0.014	15.983	-0.011	-0.011	0.000	0.000	0.000	0.000
331	B	458	HOH	0	-0.007	-0.007	27.462	0.002	0.002	0.000	0.000	0.000	0.000
332	B	459	HOH	0	0.014	0.017	11.979	-0.034	-0.034	0.000	0.000	0.000	0.000
333	B	460	HOH	0	-0.021	-0.006	11.627	-0.054	-0.054	0.000	0.000	0.000	0.000
334	B	461	HOH	0	0.020	0.012	15.418	-0.021	-0.021	0.000	0.000	0.000	0.000
335	B	462	HOH	0	0.005	0.028	18.074	0.017	0.017	0.000	0.000	0.000	0.000
336	B	465	HOH	0	-0.025	-0.041	20.111	0.009	0.009	0.000	0.000	0.000	0.000
337	B	471	HOH	0	0.039	0.019	54.254	0.000	0.000	0.000	0.000	0.000	0.000
338	B	472	HOH	0	0.030	0.020	25.050	-0.007	-0.007	0.000	0.000	0.000	0.000
339	B	473	HOH	0	-0.036	-0.020	24.086	-0.004	-0.004	0.000	0.000	0.000	0.000
340	B	474	HOH	0	-0.024	-0.020	16.139	0.013	0.013	0.000	0.000	0.000	0.000
341	B	475	HOH	0	0.018	0.010	35.661	0.000	0.000	0.000	0.000	0.000	0.000
342	B	476	HOH	0	-0.019	-0.010	35.797	0.000	0.000	0.000	0.000	0.000	0.000
343	B	477	HOH	0	-0.001	-0.007	53.139	0.000	0.000	0.000	0.000	0.000	0.000
344	B	478	HOH	0	-0.003	0.004	13.491	-0.044	-0.044	0.000	0.000	0.000	0.000
345	B	481	HOH	0	-0.018	-0.010	13.811	-0.015	-0.015	0.000	0.000	0.000	0.000
346	B	485	HOH	0	0.014	0.005	42.055	0.000	0.000	0.000	0.000	0.000	0.000
347	B	486	HOH	0	0.029	0.016	22.408	-0.003	-0.003	0.000	0.000	0.000	0.000
348	B	488	HOH	0	-0.075	-0.076	39.343	0.001	0.001	0.000	0.000	0.000	0.000
349	B	489	HOH	0	0.089	0.084	39.203	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	493	HOH	0	-0.004	-0.004	45.901	0.000	0.000	0.000	0.000	0.000	0.000
351	B	495	HOH	0	0.046	0.021	33.936	0.002	0.002	0.000	0.000	0.000	0.000
352	B	498	HOH	0	0.008	0.017	16.829	-0.017	-0.017	0.000	0.000	0.000	0.000
353	B	516	HOH	0	-0.049	-0.037	53.704	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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