FMO DATABASE

FMODB ID: KRY63

Calculation Name: 7MBG-A-Xray89

Preferred Name:
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Target Type:
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Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MBG

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-05-07

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	339
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4374912.082031
FMO2-HF: Nuclear repulsion	4251645.77349
FMO2-HF: Total energy	-123266.308541
FMO2-MP2: Total energy	-123612.88546

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(A:1:SER )

Summations of interaction energy for fragment #1(A: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.
-5.248	-1.47	0.277	-2.116	-1.939	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.004

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	A	3	PHE	0	0.034	0.005	3.801	-1.938	0.156	-0.016	-1.202	-0.875	0.006
4	A	4	ARG	1	0.918	0.954	6.700	2.586	2.586	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.967	9.951	0.905	0.905	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.048	-0.020	8.010	0.117	0.117	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.011	0.014	13.164	0.111	0.111	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.001	-0.013	15.189	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.008	-0.017	15.941	0.046	0.046	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.029	-0.011	18.558	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.032	22.064	0.053	0.053	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.888	0.938	22.188	0.502	0.502	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.048	0.021	24.645	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.824	-0.895	23.957	-0.461	-0.461	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.092	-0.034	28.019	0.028	0.028	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.023	-0.029	29.656	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.024	29.960	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.010	32.829	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.016	0.009	36.458	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.017	38.927	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.022	41.649	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.035	0.019	44.777	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.025	0.014	47.726	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.016	-0.002	48.715	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	-0.002	43.330	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	-0.019	40.452	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.046	-0.019	38.158	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.024	34.291	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.002	36.298	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	0.002	30.577	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.036	-0.019	34.455	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.016	0.010	31.365	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.776	-0.872	35.416	-0.194	-0.194	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.818	-0.882	37.921	-0.156	-0.156	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.003	0.000	39.455	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.012	38.182	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.049	-0.030	36.088	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.009	37.031	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.023	36.944	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.819	0.875	39.560	0.155	0.155	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.034	-0.035	39.320	0.012	0.012	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.007	0.000	42.418	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.071	-0.043	44.217	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.032	0.004	46.858	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.010	-0.015	48.663	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.012	-0.028	50.340	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.968	-0.975	51.358	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.888	-0.911	50.877	-0.111	-0.111	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.027	0.005	46.371	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.002	0.006	48.070	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.001	-0.010	49.539	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.067	0.067	47.866	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.034	0.025	50.707	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.027	45.363	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.929	-0.954	50.091	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.855	-0.901	52.208	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.007	-0.003	50.823	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.001	-0.008	48.103	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.012	51.643	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.789	0.869	55.013	0.096	0.096	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.822	0.938	49.472	0.128	0.128	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	-0.007	53.662	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.004	50.758	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.043	0.019	50.335	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.051	-0.020	51.735	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.001	46.293	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.003	0.008	46.620	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.031	0.011	41.044	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.008	40.773	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.039	0.019	37.917	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.019	0.009	37.409	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.011	-0.019	38.141	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.002	41.126	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.011	0.003	42.369	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.020	-0.005	40.039	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.879	0.921	44.663	0.119	0.119	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.011	-0.004	45.532	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.078	-0.046	47.783	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.010	48.624	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.037	-0.011	46.944	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	0.006	45.825	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.030	0.040	44.899	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.018	-0.009	40.111	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.049	-0.014	40.744	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.012	0.018	40.064	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	0.012	37.051	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.047	-0.030	40.449	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.906	0.953	40.157	0.159	0.159	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.015	42.121	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.835	0.911	42.864	0.140	0.140	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.014	-0.014	41.682	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.803	-0.894	44.940	-0.121	-0.121	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.067	-0.028	41.406	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.041	0.019	39.625	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.009	-0.010	33.315	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.002	36.120	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.798	0.912	31.168	0.249	0.249	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.019	30.953	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.038	-0.009	27.360	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.928	0.932	26.644	0.319	0.319	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.067	-0.047	27.769	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.851	0.894	25.101	0.363	0.363	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.002	0.007	29.427	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.014	-0.002	27.157	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.809	0.890	29.585	0.202	0.202	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.020	25.369	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.019	-0.004	27.037	0.026	0.026	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.006	26.304	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.012	-0.011	23.312	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.012	0.023	20.971	-0.094	-0.094	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.020	-0.036	17.506	0.031	0.031	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.009	20.581	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.037	0.022	18.702	-0.049	-0.049	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.001	0.010	20.968	0.063	0.063	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.010	0.007	23.526	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.048	25.526	0.042	0.042	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.007	27.977	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.050	0.019	30.314	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.011	-0.006	34.305	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.014	34.991	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.021	32.591	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.011	-0.020	27.272	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.065	-0.023	28.054	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.002	23.903	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.008	19.292	0.026	0.026	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.004	0.000	19.480	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.027	-0.022	16.323	0.055	0.055	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.033	-0.005	19.284	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.065	0.032	20.674	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.035	22.480	0.032	0.032	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.827	22.667	0.364	0.364	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.045	0.028	26.045	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.039	-0.007	29.056	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.011	-0.016	30.528	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.020	-0.007	30.706	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.001	26.308	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.886	0.944	24.849	0.365	0.365	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.015	25.083	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.027	-0.019	25.997	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.039	-0.029	27.793	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.073	0.051	31.143	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.043	0.012	34.206	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.046	0.020	36.781	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.028	-0.018	32.136	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.028	0.001	33.336	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.005	34.803	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.023	29.434	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.009	-0.010	27.720	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.031	25.394	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.055	-0.051	21.098	0.034	0.034	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.044	0.020	19.945	-0.114	-0.114	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.030	-0.011	19.388	0.053	0.053	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.843	-0.905	19.127	-0.445	-0.445	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.022	0.009	19.030	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.951	-0.985	20.184	-0.387	-0.387	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.862	-0.882	22.987	-0.296	-0.296	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	0.008	23.568	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.018	0.000	24.237	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.039	0.017	25.482	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.032	25.727	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.013	0.028	27.870	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.019	0.035	29.685	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.012	31.208	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.008	0.007	32.956	0.021	0.021	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.001	0.013	35.635	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.846	-0.912	34.042	-0.263	-0.263	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.027	-0.006	35.074	0.016	0.016	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.037	0.008	36.699	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.053	-0.022	34.007	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.033	0.030	33.379	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.061	-0.014	29.873	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.049	-0.036	30.087	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.054	0.019	31.736	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.042	0.005	33.335	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.009	34.195	0.008	0.008	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.844	32.188	-0.237	-0.237	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.001	-0.010	30.986	0.009	0.009	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.911	-0.932	34.337	-0.172	-0.172	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	0.004	36.688	0.013	0.013	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.012	-0.029	37.033	0.019	0.019	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	0.007	36.038	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.017	30.129	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.047	0.014	34.190	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.060	-0.026	35.909	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	0.000	34.476	0.008	0.008	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	0.006	39.700	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.698	-0.768	41.341	-0.163	-0.163	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.857	0.930	42.719	0.129	0.129	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.030	0.001	42.938	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.076	-0.038	45.736	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.002	-0.003	44.863	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	0.008	40.778	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	-0.005	39.385	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.004	0.010	34.149	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.016	0.014	36.057	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.004	-0.007	34.265	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.908	27.742	-0.285	-0.285	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.035	-0.036	28.798	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.020	-0.007	22.568	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.007	0.004	21.798	0.030	0.030	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.003	-0.032	21.352	-0.036	-0.036	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.006	20.111	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	-0.008	17.858	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.001	0.022	16.496	-0.062	-0.062	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	-0.005	16.341	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.036	0.025	14.480	0.027	0.027	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.010	11.895	0.018	0.018	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	0.000	11.707	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.007	-0.029	12.369	0.080	0.080	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.011	8.269	0.138	0.138	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	-0.011	7.390	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.003	8.368	0.297	0.297	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.019	5.483	0.426	0.426	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.093	-0.051	2.967	-2.579	-0.955	0.294	-0.912	-1.006	-0.008
215	A	215	GLY	0	-0.005	0.002	4.985	0.427	0.487	-0.001	-0.002	-0.058	0.000
216	A	216	ASP	-1	-0.887	-0.952	7.340	0.170	0.170	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.979	0.961	10.045	-0.716	-0.716	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.079	-0.027	13.580	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	-0.003	12.425	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.030	0.001	14.943	-0.022	-0.022	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.022	-0.029	18.533	0.013	0.013	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.943	0.972	22.210	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.073	-0.031	24.711	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.089	0.034	24.869	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.029	26.293	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.006	-0.017	28.674	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.082	0.035	27.554	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.010	0.003	30.011	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.797	-0.860	31.880	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.032	-0.015	24.076	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.013	29.009	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	-0.001	30.645	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.050	-0.029	29.297	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.062	0.030	27.457	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.009	0.010	28.941	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.875	0.943	31.943	0.049	0.049	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.024	-0.008	28.103	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	-0.007	28.896	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.014	22.329	-0.028	-0.028	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.838	-0.877	26.301	-0.178	-0.178	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.025	0.004	27.496	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.020	0.012	23.193	-0.018	-0.018	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.018	-0.010	27.147	0.021	0.021	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.008	-0.023	27.030	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.756	-0.839	27.008	-0.144	-0.144	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.026	0.019	23.406	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.018	-0.013	22.419	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.841	-0.919	22.777	-0.076	-0.076	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.017	19.724	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.014	0.000	17.343	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.022	0.023	18.243	0.032	0.032	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.021	16.549	0.047	0.047	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.059	0.032	11.766	0.051	0.051	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.072	-0.033	14.711	0.094	0.094	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.024	17.303	0.068	0.068	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.049	-0.020	9.252	-0.067	-0.067	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.034	-0.039	11.445	0.146	0.146	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.018	0.008	13.929	0.074	0.074	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.018	0.007	15.004	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.040	0.049	18.419	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.088	0.043	20.065	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.017	21.397	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.938	-0.959	21.517	0.152	0.152	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.072	0.045	14.963	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.085	-0.046	20.002	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.039	-0.012	22.922	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.018	0.005	19.407	0.007	0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	0.001	20.242	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.902	0.942	21.910	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.897	-0.932	23.323	0.076	0.076	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.019	-0.018	18.024	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.056	-0.014	22.577	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.116	-0.051	25.414	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.004	0.005	24.476	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.037	23.489	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.015	0.004	17.011	0.027	0.027	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.068	-0.028	20.358	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.016	0.004	21.384	0.024	0.024	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.877	0.960	16.455	-0.104	-0.104	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.023	-0.020	13.776	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.029	0.016	12.152	0.090	0.090	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.008	0.003	6.962	-0.116	-0.116	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.017	-0.002	9.829	-0.172	-0.172	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.027	11.944	0.049	0.049	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	-0.002	15.083	0.069	0.069	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.056	-0.023	18.027	0.056	0.056	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.010	-0.012	17.498	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.795	-0.825	14.416	-0.675	-0.675	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.826	17.054	-0.403	-0.403	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.798	-0.881	17.619	-0.486	-0.486	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.011	-0.002	11.915	-0.107	-0.107	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.045	-0.025	15.348	0.079	0.079	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.005	14.844	-0.092	-0.092	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.015	0.005	14.464	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.696	-0.802	13.363	-0.942	-0.942	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.015	-0.006	9.544	-0.272	-0.272	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.003	0.001	9.399	-0.245	-0.245	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.951	0.986	10.266	1.121	1.121	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.018	6.688	-0.660	-0.660	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.079	-0.038	5.234	-1.276	-1.276	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.049	-0.025	5.844	0.415	0.415	0.000	0.000	0.000	0.000
302	A	302	GLY	-1	-0.932	-0.943	8.105	-0.848	-0.848	0.000	0.000	0.000	0.000
303	A	506	HOH	0	0.011	0.002	21.494	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	514	HOH	0	0.006	-0.024	17.179	-0.022	-0.022	0.000	0.000	0.000	0.000
305	A	522	HOH	0	-0.052	-0.031	30.625	0.000	0.000	0.000	0.000	0.000	0.000
306	A	539	HOH	0	-0.014	-0.029	28.669	0.004	0.004	0.000	0.000	0.000	0.000
307	A	543	HOH	0	-0.038	-0.029	53.122	0.000	0.000	0.000	0.000	0.000	0.000
308	A	546	HOH	0	-0.036	-0.033	29.082	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	548	HOH	0	-0.040	-0.046	32.134	0.000	0.000	0.000	0.000	0.000	0.000
310	A	550	HOH	0	-0.022	-0.017	18.007	-0.040	-0.040	0.000	0.000	0.000	0.000
311	A	554	HOH	0	-0.049	-0.038	28.675	0.000	0.000	0.000	0.000	0.000	0.000
312	A	558	HOH	0	0.032	0.002	36.277	0.001	0.001	0.000	0.000	0.000	0.000
313	A	562	HOH	0	0.001	0.002	17.720	0.020	0.020	0.000	0.000	0.000	0.000
314	A	565	HOH	0	-0.005	0.000	37.190	0.002	0.002	0.000	0.000	0.000	0.000
315	A	572	HOH	0	-0.001	-0.007	41.251	0.000	0.000	0.000	0.000	0.000	0.000
316	A	575	HOH	0	-0.019	-0.029	30.778	0.007	0.007	0.000	0.000	0.000	0.000
317	A	577	HOH	0	-0.008	-0.020	37.721	0.002	0.002	0.000	0.000	0.000	0.000
318	A	578	HOH	0	-0.018	-0.023	16.387	0.017	0.017	0.000	0.000	0.000	0.000
319	A	582	HOH	0	-0.043	-0.048	23.720	0.011	0.011	0.000	0.000	0.000	0.000
320	A	586	HOH	0	-0.025	-0.016	31.378	0.001	0.001	0.000	0.000	0.000	0.000
321	A	589	HOH	0	-0.017	-0.043	15.944	-0.031	-0.031	0.000	0.000	0.000	0.000
322	A	591	HOH	0	-0.016	-0.026	32.882	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	594	HOH	0	-0.018	-0.015	13.726	-0.090	-0.090	0.000	0.000	0.000	0.000
324	A	596	HOH	0	-0.002	-0.044	42.870	0.001	0.001	0.000	0.000	0.000	0.000
325	A	598	HOH	0	-0.026	-0.021	51.368	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	599	HOH	0	-0.034	-0.039	15.675	-0.046	-0.046	0.000	0.000	0.000	0.000
327	A	601	HOH	0	-0.020	-0.021	45.562	0.002	0.002	0.000	0.000	0.000	0.000
328	A	606	HOH	0	-0.011	-0.009	20.512	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	609	HOH	0	-0.013	-0.026	24.595	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	612	HOH	0	0.029	0.017	24.634	0.002	0.002	0.000	0.000	0.000	0.000
331	A	623	HOH	0	0.002	-0.008	40.737	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	624	HOH	0	-0.043	-0.044	40.540	0.000	0.000	0.000	0.000	0.000	0.000
333	A	629	HOH	0	-0.015	-0.015	24.894	-0.010	-0.010	0.000	0.000	0.000	0.000
334	A	633	HOH	0	0.039	0.028	47.836	0.000	0.000	0.000	0.000	0.000	0.000
335	A	646	HOH	0	0.031	0.019	22.317	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	660	HOH	0	-0.011	-0.014	50.006	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	667	HOH	0	-0.016	-0.018	17.747	0.025	0.025	0.000	0.000	0.000	0.000
338	A	669	HOH	0	0.041	0.018	25.143	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	679	HOH	0	-0.018	-0.019	21.322	0.016	0.016	0.000	0.000	0.000	0.000

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