FMO DATABASE

FMODB ID: KRL63

Calculation Name: 6WTM-B-Xray89

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: 2020-07-06

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4514662.845632
FMO2-HF: Nuclear repulsion	4389023.124609
FMO2-HF: Total energy	-125639.721023
FMO2-MP2: Total energy	-125992.902044

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.
-4.552	-0.529	1.015	-2.368	-2.67	-0.011

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 : -0.007 / q_NPA : 0.005

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	0.009	-0.002	3.789	-2.656	-0.475	-0.011	-1.192	-0.978	0.006
4	B	4	ARG	1	0.922	0.947	6.675	1.458	1.458	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.881	0.946	9.751	0.315	0.315	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.011	0.013	8.415	0.056	0.056	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.058	0.041	13.161	0.078	0.078	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.007	-0.005	15.615	-0.069	-0.069	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.003	-0.005	16.342	0.025	0.025	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.014	-0.015	18.861	0.023	0.023	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.033	0.030	22.116	0.027	0.027	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.905	0.953	21.709	0.298	0.298	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.033	0.022	25.265	0.020	0.020	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.833	-0.898	23.970	-0.258	-0.258	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.062	-0.015	28.244	0.014	0.014	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.035	-0.020	30.490	0.014	0.014	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.041	0.018	30.371	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.019	-0.009	33.260	0.003	0.003	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.010	0.000	36.905	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.016	-0.014	39.264	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.045	0.025	41.947	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.048	-0.008	45.006	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.002	0.006	47.922	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.010	-0.022	48.221	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.026	0.012	43.536	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.009	-0.020	40.584	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.039	-0.019	38.273	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.038	-0.022	34.481	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.024	0.006	36.513	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.007	31.241	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.026	-0.014	35.109	0.005	0.005	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.007	0.008	32.074	-0.008	-0.008	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.762	-0.863	36.188	-0.095	-0.095	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.836	-0.888	38.837	-0.079	-0.079	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.011	-0.005	40.144	0.005	0.005	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.004	-0.005	38.877	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.045	-0.031	36.712	0.007	0.007	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.027	0.005	37.563	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.042	0.027	37.294	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.849	0.897	39.971	0.066	0.066	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.052	-0.044	39.249	0.005	0.005	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.040	0.020	42.538	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.091	-0.042	44.215	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.080	-0.022	46.720	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.008	-0.009	47.581	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.017	-0.008	47.292	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.891	-0.960	48.282	-0.053	-0.053	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.772	-0.855	50.152	-0.051	-0.051	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.021	0.016	43.419	0.001	0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.003	0.024	47.639	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.095	-0.064	49.856	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.018	0.041	47.681	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.001	-0.002	50.976	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.053	-0.016	45.396	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.866	-0.943	50.266	-0.053	-0.053	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.773	-0.879	53.026	-0.040	-0.040	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.037	-0.021	50.846	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.020	-0.018	49.133	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.030	0.016	52.232	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.767	0.883	55.644	0.044	0.044	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.877	0.958	50.762	0.058	0.058	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.040	0.010	54.121	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.038	0.033	51.310	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.031	0.011	50.888	-0.003	-0.003	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.062	-0.037	52.296	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	PHE	0	-0.010	-0.011	46.476	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.005	0.001	46.849	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.023	0.013	41.571	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.053	-0.045	41.270	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.069	0.037	38.115	-0.006	-0.006	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.028	0.019	37.265	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.004	-0.007	37.969	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.016	-0.001	41.132	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.006	0.015	42.427	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.028	0.016	41.039	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.959	0.992	45.453	0.064	0.064	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.045	0.027	46.502	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.025	-0.023	48.748	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.009	-0.007	49.444	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	1	0.841	0.921	47.671	0.054	0.054	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.031	-0.006	46.910	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.015	0.034	45.788	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.018	0.003	41.185	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.020	-0.008	41.558	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.018	0.019	40.527	0.003	0.003	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.005	0.012	37.818	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.024	-0.023	41.190	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.880	0.949	41.150	0.070	0.070	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.002	-0.015	42.942	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.840	0.914	43.704	0.068	0.068	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.026	-0.019	42.544	0.003	0.003	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.956	-0.996	45.801	-0.065	-0.065	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.032	-0.010	42.563	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.031	0.003	40.371	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.009	-0.013	34.220	0.001	0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.008	0.009	36.788	-0.002	-0.002	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.903	0.957	31.703	0.143	0.143	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.009	0.014	31.739	-0.011	-0.011	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.016	0.007	28.390	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.950	0.964	28.922	0.135	0.135	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.054	-0.049	28.788	-0.015	-0.015	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.845	0.903	25.874	0.166	0.166	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.013	0.010	30.372	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.001	-0.007	27.321	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.808	0.880	30.617	0.081	0.081	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.030	-0.009	25.705	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.018	-0.005	27.406	0.012	0.012	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.016	-0.001	26.860	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.037	0.015	24.272	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.013	0.009	22.260	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.052	-0.040	18.068	0.005	0.005	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.010	-0.003	21.096	0.007	0.007	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.014	0.020	19.028	-0.033	-0.033	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.016	0.013	21.266	0.029	0.029	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.003	0.009	23.563	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.040	0.040	25.705	0.022	0.022	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.041	-0.010	27.958	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.053	0.021	30.566	0.011	0.011	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.017	0.019	34.387	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.028	0.021	35.216	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.064	-0.017	32.505	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.010	-0.019	27.287	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.043	-0.004	28.049	0.002	0.002	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.063	0.023	23.888	-0.011	-0.011	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.020	-0.002	19.461	0.015	0.015	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.025	0.031	19.253	-0.033	-0.033	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.002	0.000	16.429	0.020	0.020	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.022	-0.004	19.081	0.022	0.022	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.031	0.021	21.114	-0.009	-0.009	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.007	0.025	22.760	0.014	0.014	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.757	0.845	23.296	0.117	0.117	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.019	0.021	26.658	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.044	-0.005	29.700	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.030	0.005	31.035	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.004	0.005	31.000	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.005	-0.005	26.596	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.889	0.946	25.634	0.115	0.115	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.039	0.016	25.298	-0.018	-0.018	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.052	-0.032	26.470	0.010	0.010	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.034	-0.027	28.179	-0.011	-0.011	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.062	0.044	31.395	0.010	0.010	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.055	0.021	34.364	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.035	0.020	37.044	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.026	-0.018	32.184	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.045	-0.018	33.446	-0.007	-0.007	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.064	0.012	35.046	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.054	-0.022	29.607	-0.007	-0.007	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.008	-0.009	28.280	0.006	0.006	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.024	-0.022	25.727	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.035	-0.039	21.747	0.015	0.015	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.036	0.000	20.506	-0.048	-0.048	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.056	-0.016	19.936	0.021	0.021	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.824	-0.905	19.811	-0.223	-0.223	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.004	-0.006	20.050	0.029	0.029	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.877	-0.941	21.332	-0.181	-0.181	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.033	0.024	24.574	0.017	0.017	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.007	-0.007	24.606	-0.016	-0.016	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.004	-0.001	25.139	0.028	0.028	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.062	0.029	26.149	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.004	0.024	26.346	0.005	0.005	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.009	0.026	28.172	0.010	0.010	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.024	0.030	30.046	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.032	0.020	31.339	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.003	0.007	33.100	0.008	0.008	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.017	0.004	35.791	0.005	0.005	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.882	-0.922	34.111	-0.108	-0.108	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.006	-0.001	36.038	0.007	0.007	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.027	0.000	37.654	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.038	-0.027	36.228	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.020	0.020	34.623	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.038	-0.002	30.993	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.029	-0.027	30.294	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.040	0.016	32.136	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.035	-0.001	33.523	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.030	-0.004	34.347	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.723	-0.838	32.829	-0.101	-0.101	0.000	0.000	0.000	0.000
177	B	177	LEU	0	-0.005	-0.013	31.614	0.003	0.003	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.920	-0.939	35.205	-0.073	-0.073	0.000	0.000	0.000	0.000
179	B	179	GLY	0	-0.012	0.003	37.397	0.006	0.006	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.020	-0.028	37.736	0.008	0.008	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.043	-0.001	36.649	-0.007	-0.007	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.073	-0.016	30.616	0.004	0.004	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.030	0.002	34.689	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.050	-0.020	36.453	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.018	0.003	34.863	0.003	0.003	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.037	0.023	40.066	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.693	-0.770	41.530	-0.070	-0.070	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.896	0.953	42.814	0.049	0.049	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.003	-0.004	44.108	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.010	-0.019	44.529	0.004	0.004	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.005	0.000	43.910	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.039	0.022	40.956	0.002	0.002	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.003	0.004	40.426	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.014	0.013	35.276	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.011	-0.005	36.883	0.004	0.004	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.013	-0.006	33.562	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.818	-0.889	28.631	-0.090	-0.090	0.000	0.000	0.000	0.000
198	B	198	THR	0	0.008	0.003	29.260	0.005	0.005	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.017	-0.009	22.899	-0.011	-0.011	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.025	-0.005	22.345	0.010	0.010	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.022	-0.024	21.773	-0.006	-0.006	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.015	0.003	20.558	0.006	0.006	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.020	0.008	18.336	0.001	0.001	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.011	0.023	16.836	-0.016	-0.016	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.006	-0.009	16.348	0.014	0.014	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.017	0.019	14.911	0.021	0.021	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.026	-0.014	12.149	0.015	0.015	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.019	0.008	11.592	0.027	0.027	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.012	-0.033	11.930	0.066	0.066	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.015	0.012	8.455	0.066	0.066	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.009	-0.009	7.040	0.033	0.033	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.016	0.002	7.863	0.271	0.271	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.047	-0.015	5.166	0.241	0.241	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.050	-0.040	2.539	-3.306	-1.459	1.026	-1.172	-1.701	-0.017
215	B	215	GLY	0	-0.002	0.010	4.305	1.255	1.250	0.000	-0.004	0.009	0.000
216	B	216	ASP	-1	-0.892	-0.956	7.148	0.352	0.352	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.990	0.968	9.777	-0.938	-0.938	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.048	-0.017	12.778	-0.095	-0.095	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.012	-0.003	12.086	-0.048	-0.048	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.036	-0.005	13.908	-0.035	-0.035	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.001	0.016	17.644	0.010	0.010	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.816	0.876	21.282	-0.165	-0.165	0.000	0.000	0.000	0.000
223	B	223	PHE	0	0.000	0.007	23.802	-0.010	-0.010	0.000	0.000	0.000	0.000
224	B	224	THR	0	-0.001	-0.035	24.331	0.002	0.002	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.023	-0.023	25.904	-0.007	-0.007	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.002	-0.004	28.173	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.078	0.041	27.675	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.011	-0.005	29.871	-0.005	-0.005	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.774	-0.875	31.094	0.044	0.044	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.010	0.015	24.304	-0.001	-0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.041	0.007	29.027	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.017	0.000	30.829	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	0.010	0.001	28.407	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	-0.012	-0.008	28.138	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	-0.017	-0.005	29.201	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.944	0.983	32.434	-0.022	-0.022	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.032	-0.026	28.187	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.037	-0.010	28.983	-0.009	-0.009	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.025	0.004	22.444	-0.008	-0.008	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.832	-0.892	27.072	-0.064	-0.064	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.026	0.001	27.555	0.004	0.004	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.001	0.006	23.526	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.025	-0.013	27.470	0.007	0.007	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.007	-0.029	27.346	0.005	0.005	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.856	-0.922	27.234	-0.032	-0.032	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.006	0.010	23.897	0.003	0.003	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.021	-0.012	22.765	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.805	-0.879	22.689	0.002	0.002	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.036	-0.016	20.141	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.041	-0.020	17.452	-0.014	-0.014	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.039	0.032	18.240	0.017	0.017	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.001	-0.016	16.698	0.023	0.023	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.000	0.006	12.154	0.015	0.015	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.045	-0.030	14.459	0.046	0.046	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.026	-0.020	16.935	0.032	0.032	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.043	-0.017	9.639	0.052	0.052	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.013	-0.024	10.976	0.059	0.059	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.006	0.023	13.487	0.038	0.038	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.020	0.002	14.202	-0.001	-0.001	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.052	0.047	17.671	-0.028	-0.028	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.084	0.032	19.931	0.006	0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.006	-0.006	21.077	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.755	-0.849	20.898	0.135	0.135	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.015	0.015	14.287	0.015	0.015	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.058	-0.035	19.412	-0.011	-0.011	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.017	0.020	22.500	-0.007	-0.007	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.002	-0.002	18.986	0.011	0.011	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.002	0.001	19.860	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.803	0.897	21.333	-0.054	-0.054	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.862	-0.937	23.573	0.088	0.088	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.032	-0.010	17.936	0.001	0.001	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.066	-0.022	22.594	-0.009	-0.009	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.108	-0.047	25.334	-0.012	-0.012	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.031	-0.017	25.374	-0.010	-0.010	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.002	0.017	24.200	0.001	0.001	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.003	-0.006	17.394	0.022	0.022	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.040	-0.030	21.284	0.014	0.014	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.005	0.004	22.446	0.013	0.013	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.899	0.981	17.518	-0.206	-0.206	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.012	-0.002	14.186	-0.036	-0.036	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.027	-0.007	12.132	0.073	0.073	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.016	0.000	6.815	-0.082	-0.082	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.013	0.001	10.248	-0.146	-0.146	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.033	-0.011	12.876	-0.032	-0.032	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.042	0.007	15.687	0.050	0.050	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.042	-0.017	18.415	0.007	0.007	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.005	-0.016	17.705	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.818	-0.895	14.704	-0.220	-0.220	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.749	-0.835	17.396	-0.116	-0.116	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.795	-0.894	17.951	-0.233	-0.233	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.023	-0.008	11.977	-0.052	-0.052	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.012	0.007	15.908	0.045	0.045	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.052	0.000	15.335	-0.044	-0.044	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.036	0.013	14.744	-0.021	-0.021	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.743	-0.799	13.756	-0.387	-0.387	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.022	0.012	9.916	-0.131	-0.131	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.025	0.018	9.735	-0.100	-0.100	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.859	0.915	10.653	0.445	0.445	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.012	-0.026	6.684	-0.380	-0.380	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.066	-0.039	5.697	-0.375	-0.375	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.042	-0.012	6.777	0.249	0.249	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.018	0.009	8.669	0.068	0.068	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.039	-0.021	9.289	0.097	0.097	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.012	-0.002	12.946	-0.074	-0.074	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.083	-0.060	14.733	0.053	0.053	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.907	-0.937	18.633	-0.282	-0.282	0.000	0.000	0.000	0.000
307	B	411	HOH	0	-0.006	0.000	37.977	0.001	0.001	0.000	0.000	0.000	0.000
308	B	412	HOH	0	-0.022	-0.025	38.403	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	415	HOH	0	-0.008	-0.013	18.395	-0.021	-0.021	0.000	0.000	0.000	0.000
310	B	416	HOH	0	-0.008	-0.025	28.952	0.003	0.003	0.000	0.000	0.000	0.000
311	B	417	HOH	0	-0.059	-0.051	29.289	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	419	HOH	0	-0.030	-0.025	30.149	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	420	HOH	0	-0.027	-0.024	46.888	0.001	0.001	0.000	0.000	0.000	0.000
314	B	421	HOH	0	-0.024	-0.023	35.381	0.002	0.002	0.000	0.000	0.000	0.000
315	B	422	HOH	0	-0.062	-0.051	21.403	0.003	0.003	0.000	0.000	0.000	0.000
316	B	424	HOH	0	-0.050	-0.041	42.342	0.001	0.001	0.000	0.000	0.000	0.000
317	B	425	HOH	0	-0.013	-0.047	43.111	0.001	0.001	0.000	0.000	0.000	0.000
318	B	426	HOH	0	-0.039	-0.032	23.619	0.007	0.007	0.000	0.000	0.000	0.000
319	B	427	HOH	0	0.005	-0.009	21.497	0.010	0.010	0.000	0.000	0.000	0.000
320	B	435	HOH	0	-0.013	-0.027	38.526	0.000	0.000	0.000	0.000	0.000	0.000
321	B	440	HOH	0	-0.023	-0.039	16.339	-0.018	-0.018	0.000	0.000	0.000	0.000
322	B	441	HOH	0	0.016	0.011	55.541	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	443	HOH	0	0.003	-0.008	41.333	-0.002	-0.002	0.000	0.000	0.000	0.000
324	B	444	HOH	0	-0.024	-0.024	31.517	0.003	0.003	0.000	0.000	0.000	0.000
325	B	447	HOH	0	-0.068	-0.045	23.671	0.003	0.003	0.000	0.000	0.000	0.000
326	B	450	HOH	0	-0.024	-0.036	53.987	0.000	0.000	0.000	0.000	0.000	0.000
327	B	452	HOH	0	-0.021	-0.030	33.215	-0.002	-0.002	0.000	0.000	0.000	0.000
328	B	453	HOH	0	-0.008	-0.026	25.247	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	455	HOH	0	-0.040	-0.042	40.853	0.000	0.000	0.000	0.000	0.000	0.000
330	B	457	HOH	0	-0.017	-0.024	16.067	-0.026	-0.026	0.000	0.000	0.000	0.000
331	B	458	HOH	0	-0.011	-0.016	27.557	0.001	0.001	0.000	0.000	0.000	0.000
332	B	459	HOH	0	-0.003	-0.005	11.752	-0.025	-0.025	0.000	0.000	0.000	0.000
333	B	460	HOH	0	-0.022	-0.010	11.807	-0.062	-0.062	0.000	0.000	0.000	0.000
334	B	461	HOH	0	0.005	-0.001	15.380	-0.008	-0.008	0.000	0.000	0.000	0.000
335	B	462	HOH	0	-0.017	-0.012	17.858	0.013	0.013	0.000	0.000	0.000	0.000
336	B	465	HOH	0	0.000	-0.012	20.315	0.013	0.013	0.000	0.000	0.000	0.000
337	B	471	HOH	0	-0.031	-0.030	53.552	0.000	0.000	0.000	0.000	0.000	0.000
338	B	472	HOH	0	-0.015	-0.026	25.415	-0.002	-0.002	0.000	0.000	0.000	0.000
339	B	473	HOH	0	-0.045	-0.038	24.103	-0.007	-0.007	0.000	0.000	0.000	0.000
340	B	474	HOH	0	-0.034	-0.028	15.939	0.025	0.025	0.000	0.000	0.000	0.000
341	B	475	HOH	0	0.028	0.018	34.942	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	476	HOH	0	-0.022	-0.019	35.490	-0.002	-0.002	0.000	0.000	0.000	0.000
343	B	477	HOH	0	0.012	0.009	53.268	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	478	HOH	0	-0.004	0.001	13.815	-0.039	-0.039	0.000	0.000	0.000	0.000
345	B	481	HOH	0	-0.025	-0.015	14.464	-0.005	-0.005	0.000	0.000	0.000	0.000
346	B	485	HOH	0	0.003	-0.004	41.737	0.000	0.000	0.000	0.000	0.000	0.000
347	B	486	HOH	0	0.031	0.019	22.449	0.003	0.003	0.000	0.000	0.000	0.000
348	B	488	HOH	0	-0.030	-0.033	39.250	0.001	0.001	0.000	0.000	0.000	0.000
349	B	489	HOH	0	0.051	0.035	39.180	-0.001	-0.001	0.000	0.000	0.000	0.000
350	B	493	HOH	0	-0.013	-0.025	45.529	0.001	0.001	0.000	0.000	0.000	0.000
351	B	495	HOH	0	0.034	0.020	33.353	0.000	0.000	0.000	0.000	0.000	0.000
352	B	498	HOH	0	-0.018	-0.017	17.617	-0.015	-0.015	0.000	0.000	0.000	0.000
353	B	516	HOH	0	0.002	-0.005	53.116	-0.001	-0.001	0.000	0.000	0.000	0.000

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