FMO DATABASE

FMODB ID: 7J7KK

Calculation Name: 5R8T-A-Xray170

Preferred Name:
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Target Type:
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Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 5R8T

Chain ID: A

ChEMBL ID:
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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	329
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4365086.410955
FMO2-HF: Nuclear repulsion	4242049.349901
FMO2-HF: Total energy	-123037.061054
FMO2-MP2: Total energy	-123383.298294

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.
-1.851	2.423	1.07	-2.595	-2.749	-0.001

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 : 0.031 / q_NPA : 0.006

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	0.009	-0.006	3.808	-2.378	-0.240	-0.010	-1.257	-0.870	0.006
4	A	4	ARG	1	0.938	0.953	6.548	1.319	1.319	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.937	0.982	9.854	0.347	0.347	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.003	8.579	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.021	13.461	0.091	0.091	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.019	15.490	-0.071	-0.071	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.014	0.001	16.141	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.038	18.587	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.033	22.073	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.921	0.948	22.747	0.186	0.186	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.052	0.029	24.945	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.838	-0.896	24.058	-0.230	-0.230	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.020	28.056	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	-0.021	29.978	0.015	0.015	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.054	0.014	30.144	0.008	0.008	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	-0.001	32.976	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	-0.001	36.614	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.026	-0.022	38.960	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.015	-0.014	41.675	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	-0.002	44.740	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.024	-0.006	47.664	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.019	48.603	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.011	0.029	43.439	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.003	0.013	40.164	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.045	-0.016	38.245	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.060	-0.029	34.337	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.038	0.012	36.446	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.003	31.030	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.032	-0.019	34.720	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	-0.009	31.785	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.874	35.714	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.919	-0.950	38.302	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.024	-0.014	39.757	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.008	38.527	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.008	36.506	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.007	37.460	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.027	37.448	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.839	0.896	40.050	0.045	0.045	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.063	-0.046	39.373	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.018	0.011	42.614	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.062	-0.047	44.212	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.114	-0.039	46.711	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.050	0.036	47.560	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.015	-0.030	46.846	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.903	-0.948	48.102	-0.048	-0.048	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.813	-0.903	50.109	-0.042	-0.042	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.007	0.003	43.371	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.001	0.024	47.589	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.099	-0.040	49.804	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.053	47.585	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.027	0.022	50.881	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.046	-0.026	45.373	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.848	-0.917	50.543	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.953	52.944	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.064	-0.042	50.844	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.006	49.229	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.004	0.014	52.394	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.864	0.936	55.538	0.032	0.032	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.889	0.964	50.830	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.025	0.002	53.638	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.064	0.044	50.571	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.021	0.027	50.244	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.064	-0.028	51.536	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.001	0.002	46.180	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.007	0.013	46.368	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.013	41.027	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.026	-0.012	41.204	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.035	37.806	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.032	0.017	36.991	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.022	-0.029	37.732	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.034	0.000	40.471	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.024	-0.006	42.275	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.020	0.015	40.198	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.929	0.970	44.750	0.050	0.050	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.015	0.013	45.837	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.069	-0.051	48.069	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.039	-0.022	48.796	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.023	47.276	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	-0.001	46.407	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.065	0.055	45.718	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.017	0.019	41.342	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.025	41.596	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.031	-0.011	40.607	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.013	37.866	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.009	41.242	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.888	0.943	41.084	0.041	0.041	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.014	42.515	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.968	1.003	43.172	0.040	0.040	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.000	-0.013	41.958	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.911	-0.958	45.176	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.017	41.511	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.030	-0.001	39.683	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.015	-0.020	33.679	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.017	-0.003	36.301	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.942	31.243	0.123	0.123	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.001	0.010	31.173	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.004	27.750	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.904	0.935	27.847	0.084	0.084	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.051	-0.055	28.326	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.948	0.970	28.279	0.059	0.059	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.012	0.020	30.209	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.000	-0.007	27.325	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.838	0.903	30.712	0.034	0.034	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.030	25.832	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.017	27.434	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.000	26.896	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.012	-0.007	23.950	0.012	0.012	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.050	-0.023	22.118	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.033	-0.032	18.037	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.002	-0.004	21.040	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.005	-0.001	19.118	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.014	0.012	21.437	0.027	0.027	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.022	23.644	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.039	25.685	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.027	0.013	28.006	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.038	0.020	30.391	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.008	0.009	34.189	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.015	34.897	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.076	-0.030	32.340	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.019	-0.017	27.175	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.086	-0.039	27.789	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.004	23.692	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.008	19.276	0.022	0.022	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	0.002	19.565	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.021	0.025	16.476	0.004	0.004	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.002	0.023	19.476	0.003	0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.006	-0.004	21.249	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.020	0.029	22.965	0.001	0.001	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.826	22.795	0.067	0.067	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.024	0.008	26.497	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.033	0.012	29.551	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.025	-0.034	31.019	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.033	-0.023	30.778	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.000	-0.009	26.718	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.912	0.961	25.482	0.078	0.078	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.040	0.017	25.314	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.079	-0.051	26.463	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.002	-0.015	28.131	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.044	31.456	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.062	0.022	34.301	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.016	36.828	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.030	-0.023	32.160	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.033	0.001	33.506	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.062	0.008	35.056	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.041	-0.021	29.650	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.016	-0.018	28.069	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.017	-0.018	25.822	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.031	21.576	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.005	-0.007	20.639	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.016	19.800	0.015	0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.956	19.608	-0.092	-0.092	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.044	0.023	19.614	0.018	0.018	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.882	-0.946	20.667	-0.117	-0.117	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.063	-0.022	23.808	0.009	0.009	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.015	-0.012	24.267	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.004	25.037	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.010	26.097	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.007	26.464	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.033	0.004	28.434	0.010	0.010	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.043	30.250	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.028	0.022	31.591	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	-0.001	33.335	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.022	0.020	35.878	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.875	-0.932	34.244	-0.100	-0.100	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.035	-0.015	35.857	0.006	0.006	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	0.002	37.311	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.020	35.477	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.016	34.161	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.039	-0.003	30.786	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.015	30.113	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.010	32.207	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.039	0.004	33.771	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.001	34.551	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.765	-0.871	32.878	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.030	31.789	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.978	-0.976	35.058	-0.038	-0.038	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	-0.005	37.371	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.010	0.002	37.966	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.047	0.003	36.634	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.082	-0.038	30.744	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.040	0.005	34.655	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.034	-0.020	36.370	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	-0.001	34.893	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.016	0.005	39.731	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.723	-0.834	41.523	-0.051	-0.051	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.873	0.903	42.728	0.036	0.036	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.005	-0.004	43.975	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.002	-0.013	44.590	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.021	-0.012	44.123	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.028	0.020	40.736	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	-0.002	39.560	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.028	0.014	34.616	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.009	0.006	36.118	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.002	32.365	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.839	-0.911	28.215	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.042	28.991	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.006	-0.006	22.868	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.018	-0.001	22.063	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.007	-0.031	21.531	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.009	0.002	20.253	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.003	-0.014	18.019	0.042	0.042	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.023	0.011	16.669	0.019	0.019	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.002	16.450	0.043	0.043	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.018	14.718	0.069	0.069	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.004	-0.003	12.055	0.128	0.128	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.010	11.760	0.107	0.107	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.034	12.029	0.111	0.111	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.018	8.316	0.251	0.251	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.005	7.353	0.656	0.656	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.017	0.019	7.598	0.392	0.392	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.024	-0.005	5.186	0.111	0.111	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.074	-0.048	2.616	0.869	2.782	1.078	-1.284	-1.708	-0.007
215	A	215	GLY	0	-0.027	-0.006	3.944	-1.296	-1.073	0.002	-0.054	-0.171	0.000
216	A	216	ASP	-1	-0.808	-0.896	5.884	-0.040	-0.040	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.849	0.890	7.344	-1.280	-1.280	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.041	-0.024	11.605	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	0.001	12.036	-0.048	-0.048	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.007	13.302	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	0.020	16.962	-0.016	-0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.910	0.941	20.625	-0.160	-0.160	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.052	-0.019	23.220	-0.011	-0.011	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.069	0.013	23.685	0.011	0.011	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.049	-0.039	25.774	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.026	28.168	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.086	0.035	27.127	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.012	29.881	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.827	-0.883	30.640	0.085	0.085	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.019	0.002	24.425	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.044	0.005	28.984	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	0.003	30.931	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.002	-0.001	28.190	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.006	28.029	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.011	29.213	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.969	32.216	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.061	-0.055	28.055	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	0.000	29.056	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.007	21.932	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.884	-0.903	26.571	0.011	0.011	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.006	0.010	27.611	0.012	0.012	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.024	-0.010	23.335	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	0.004	27.281	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.021	27.061	0.007	0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.832	-0.906	27.077	0.070	0.070	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.037	-0.019	23.524	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.021	22.519	0.017	0.017	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.831	-0.912	22.626	0.136	0.136	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.027	19.977	0.013	0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.042	-0.021	17.340	0.014	0.014	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.030	18.128	0.046	0.046	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.019	16.608	0.042	0.042	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.023	11.827	0.060	0.060	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.015	14.506	0.082	0.082	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.016	17.114	0.033	0.033	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.012	8.758	-0.137	-0.137	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.069	-0.057	11.228	0.080	0.080	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.020	0.022	13.559	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.013	0.007	13.976	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.052	0.040	17.678	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.071	0.029	19.946	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.023	-0.023	21.225	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.820	-0.901	20.669	0.223	0.223	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.012	0.021	14.256	-0.011	-0.011	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.034	19.435	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.018	22.610	-0.020	-0.020	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	-0.008	18.580	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.008	0.001	20.171	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.890	0.934	21.290	-0.120	-0.120	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.924	-0.981	22.690	0.097	0.097	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.005	17.679	-0.013	-0.013	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.018	22.247	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.076	-0.031	25.182	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.041	-0.020	24.465	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.000	0.011	24.020	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.017	-0.014	16.759	0.023	0.023	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.057	-0.032	20.445	0.011	0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.005	0.003	21.669	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.879	0.957	16.652	-0.107	-0.107	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.005	-0.012	14.152	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	0.013	11.837	0.049	0.049	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.016	-0.003	7.017	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.007	10.141	-0.153	-0.153	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.040	-0.035	12.639	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.013	-0.007	15.636	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.017	18.372	0.016	0.016	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.015	17.732	0.012	0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.833	-0.897	14.850	-0.158	-0.158	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.714	-0.825	17.207	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.809	-0.899	17.824	-0.134	-0.134	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.012	12.060	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.031	0.026	15.677	0.058	0.058	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.039	-0.009	15.224	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.025	0.020	14.824	0.023	0.023	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.784	-0.856	13.823	-0.204	-0.204	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.009	0.002	9.826	-0.099	-0.099	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.020	9.880	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.922	0.967	10.899	0.229	0.229	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.013	-0.008	7.085	-0.439	-0.439	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.086	-0.046	6.102	-0.375	-0.375	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.027	6.696	0.215	0.215	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.001	0.012	8.552	0.006	0.006	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.037	8.989	0.081	0.081	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.938	-0.962	12.732	-0.315	-0.315	0.000	0.000	0.000	0.000
305	A	528	HOH	0	-0.003	-0.024	28.773	0.003	0.003	0.000	0.000	0.000	0.000
306	A	539	HOH	0	-0.016	-0.022	46.524	0.001	0.001	0.000	0.000	0.000	0.000
307	A	567	HOH	0	-0.055	-0.047	28.764	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	571	HOH	0	-0.018	-0.028	16.015	-0.029	-0.029	0.000	0.000	0.000	0.000
309	A	574	HOH	0	-0.024	-0.029	23.996	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	582	HOH	0	0.024	0.025	30.014	0.001	0.001	0.000	0.000	0.000	0.000
311	A	598	HOH	0	-0.073	-0.055	53.436	0.000	0.000	0.000	0.000	0.000	0.000
312	A	599	HOH	0	0.037	0.021	49.610	0.000	0.000	0.000	0.000	0.000	0.000
313	A	600	HOH	0	-0.009	-0.029	55.029	0.000	0.000	0.000	0.000	0.000	0.000
314	A	613	HOH	0	-0.034	-0.037	40.918	0.000	0.000	0.000	0.000	0.000	0.000
315	A	615	HOH	0	-0.005	-0.012	13.884	-0.028	-0.028	0.000	0.000	0.000	0.000
316	A	624	HOH	0	0.011	0.014	31.861	0.001	0.001	0.000	0.000	0.000	0.000
317	A	631	HOH	0	-0.007	-0.023	16.148	-0.021	-0.021	0.000	0.000	0.000	0.000
318	A	656	HOH	0	-0.001	0.000	26.792	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	658	HOH	0	0.004	0.001	12.025	-0.045	-0.045	0.000	0.000	0.000	0.000
320	A	660	HOH	0	-0.004	-0.008	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	666	HOH	0	0.017	-0.004	43.191	0.001	0.001	0.000	0.000	0.000	0.000
322	A	669	HOH	0	-0.022	-0.015	35.209	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	673	HOH	0	0.008	0.000	41.148	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	680	HOH	0	0.025	0.017	18.700	0.008	0.008	0.000	0.000	0.000	0.000
325	A	687	HOH	0	0.012	0.007	41.660	0.000	0.000	0.000	0.000	0.000	0.000
326	A	707	HOH	0	0.034	0.024	52.917	0.000	0.000	0.000	0.000	0.000	0.000
327	A	719	HOH	0	0.027	0.016	33.173	0.002	0.002	0.000	0.000	0.000	0.000
328	A	721	HOH	0	0.034	0.019	24.621	0.007	0.007	0.000	0.000	0.000	0.000
329	A	729	HOH	0	0.022	0.013	24.976	0.000	0.000	0.000	0.000	0.000	0.000

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