FMO DATABASE

FMODB ID: JMGV9

Calculation Name: 6XKF-B-Xray170

Preferred Name:

Target Type:

Ligand Name: s-oxy cysteine

ligand 3-letter code: CSX

PDB ID: 6XKF

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	344
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4470170.541963
FMO2-HF: Nuclear repulsion	4345142.459722
FMO2-HF: Total energy	-125028.082242
FMO2-MP2: Total energy	-125379.650218

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.
-3.489	-0.165	0.468	-1.784	-2.009	-0.007

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 : -0.023 / q_NPA : -0.014

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	0.003	3.812	-2.688	-0.976	-0.004	-0.894	-0.815	0.004
4	B	4	ARG	1	0.906	0.934	6.679	1.272	1.272	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.964	0.995	9.819	0.241	0.241	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.038	-0.010	8.492	0.010	0.010	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.027	0.018	13.317	0.071	0.071	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.001	-0.012	15.778	-0.086	-0.086	0.000	0.000	0.000	0.000
9	B	9	PRO	0	-0.002	-0.009	16.369	0.032	0.032	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.007	-0.016	18.871	0.026	0.026	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.008	0.016	22.224	0.032	0.032	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.930	0.967	21.307	0.384	0.384	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.050	0.041	25.317	0.024	0.024	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.847	-0.919	24.494	-0.281	-0.281	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.070	-0.022	28.400	0.018	0.018	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.015	-0.006	30.579	0.015	0.015	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.049	0.015	30.575	0.008	0.008	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.011	-0.004	33.429	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.013	-0.002	37.087	-0.002	-0.002	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.020	-0.011	39.366	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.030	0.014	41.969	0.000	0.000	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.026	0.021	45.079	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.025	-0.014	47.845	0.002	0.002	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.066	-0.039	49.222	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.021	0.033	43.410	0.000	0.000	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.004	-0.014	40.665	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.049	-0.017	38.419	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.043	-0.020	34.625	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.022	0.000	36.673	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.004	-0.003	31.447	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.043	-0.028	35.119	0.006	0.006	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.001	-0.006	32.316	-0.010	-0.010	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.783	-0.878	36.338	-0.125	-0.125	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.868	-0.926	38.748	-0.100	-0.100	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.028	-0.012	40.225	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.001	0.003	39.006	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.002	0.007	36.732	0.009	0.009	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.014	0.005	37.646	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.038	0.020	37.386	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.834	0.896	40.029	0.073	0.073	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.051	-0.041	39.444	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.027	0.024	42.747	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.066	-0.049	44.393	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.101	-0.033	46.986	0.004	0.004	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.014	-0.039	48.030	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.011	-0.026	48.375	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.942	-0.968	49.447	-0.043	-0.043	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.794	-0.858	50.434	-0.053	-0.053	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.012	0.011	43.839	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.002	0.016	47.846	0.000	0.000	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.070	-0.034	50.094	0.000	0.000	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.020	0.048	47.805	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.041	0.026	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.047	-0.028	45.595	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.896	-0.945	50.634	-0.056	-0.056	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.869	-0.943	53.054	-0.045	-0.045	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.096	-0.059	50.844	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.018	-0.016	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.009	0.008	52.398	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.889	0.951	55.790	0.048	0.048	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.889	0.968	51.058	0.062	0.062	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.034	0.007	54.223	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.024	0.009	51.359	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.029	0.014	50.969	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.052	-0.025	52.119	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.004	0.002	46.629	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	67	LEU	0	0.002	-0.002	46.588	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.014	0.011	41.569	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.015	-0.003	41.151	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.049	0.021	37.974	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.004	0.005	37.534	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.011	-0.020	38.182	0.005	0.005	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.029	-0.003	41.202	0.007	0.007	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.055	0.047	42.502	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.022	0.026	40.772	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.958	1.017	45.087	0.077	0.077	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.046	0.030	46.237	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.075	-0.050	48.534	0.005	0.005	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.012	-0.010	49.472	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.031	-0.014	47.755	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.032	-0.008	46.804	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.022	0.025	45.820	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.012	0.004	41.302	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.068	-0.034	41.579	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.010	-0.001	40.501	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.000	0.005	38.059	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.033	-0.017	41.242	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.917	0.958	41.549	0.086	0.086	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.004	-0.015	42.980	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.909	0.964	43.792	0.081	0.081	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.025	-0.019	42.502	0.004	0.004	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.900	-0.958	45.729	-0.085	-0.085	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.050	-0.022	42.284	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.020	-0.006	40.207	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.034	-0.027	34.428	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.012	0.001	36.587	-0.004	-0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.915	0.949	31.659	0.173	0.173	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.011	0.010	31.623	-0.013	-0.013	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.033	-0.001	28.269	0.000	0.000	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.946	0.963	27.882	0.219	0.219	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.053	-0.040	28.730	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.954	0.973	27.899	0.196	0.196	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.007	0.007	30.281	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.006	-0.015	27.988	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.833	0.914	30.647	0.098	0.098	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.052	-0.020	25.686	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.017	-0.012	27.205	0.018	0.018	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.027	0.006	26.879	-0.013	-0.013	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.033	0.014	24.308	0.003	0.003	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.007	0.002	22.222	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.040	-0.040	17.963	0.009	0.009	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.010	-0.002	21.048	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.009	0.026	19.046	-0.026	-0.026	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.025	0.021	21.309	0.028	0.028	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.003	0.008	23.627	-0.023	-0.023	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.029	0.019	25.760	0.023	0.023	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.024	0.013	28.057	-0.011	-0.011	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.040	0.025	30.295	0.014	0.014	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.010	-0.005	34.319	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.031	0.015	35.328	0.002	0.002	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.063	-0.018	32.563	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.012	-0.024	27.568	0.002	0.002	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.034	-0.009	27.741	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.000	-0.008	23.891	-0.008	-0.008	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.020	-0.008	19.772	0.013	0.013	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.029	-0.009	19.286	-0.023	-0.023	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.013	-0.007	16.673	0.005	0.005	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.008	0.005	19.170	0.026	0.026	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.021	0.017	21.262	-0.016	-0.016	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.016	0.025	22.822	0.018	0.018	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.751	0.853	23.405	0.101	0.101	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.028	0.019	26.868	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.045	0.007	29.786	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.003	-0.021	31.059	0.003	0.003	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.025	-0.018	31.163	-0.003	-0.003	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.016	0.005	26.700	-0.007	-0.007	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.949	0.967	25.669	0.093	0.093	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.041	0.026	25.326	-0.016	-0.016	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.071	-0.042	26.455	0.017	0.017	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.002	-0.020	28.073	-0.015	-0.015	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.048	0.031	31.303	0.011	0.011	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.055	0.007	34.231	-0.003	-0.003	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.022	0.012	37.003	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.017	-0.002	32.165	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	CSO	0	-0.010	0.010	33.497	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.053	0.003	35.106	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.061	-0.030	29.649	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.011	0.000	28.262	0.008	0.008	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.031	-0.028	25.757	-0.017	-0.017	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.016	-0.025	21.716	0.015	0.015	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.009	-0.007	20.439	-0.056	-0.056	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.023	-0.007	20.025	0.024	0.024	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.919	-0.952	19.724	-0.299	-0.299	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.030	-0.033	18.355	0.027	0.027	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.850	-0.933	21.083	-0.256	-0.256	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.943	-0.944	24.258	-0.193	-0.193	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.015	-0.005	24.444	-0.025	-0.025	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.030	0.014	25.179	0.032	0.032	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.023	-0.007	26.149	-0.015	-0.015	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.013	0.009	26.357	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.030	0.016	28.174	0.015	0.015	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.030	0.034	30.047	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.021	0.013	31.370	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.013	0.004	33.127	0.009	0.009	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.021	-0.007	35.860	0.007	0.007	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.873	-0.932	34.265	-0.098	-0.098	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.010	-0.003	35.973	0.007	0.007	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.035	0.002	37.697	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.064	-0.058	35.468	0.003	0.003	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.012	0.034	34.672	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.044	0.001	31.522	-0.007	-0.007	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.026	-0.016	30.152	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.038	0.016	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.032	-0.008	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.027	0.001	34.413	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.735	-0.856	32.823	-0.120	-0.120	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.001	-0.021	31.690	0.004	0.004	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.978	-0.947	35.095	-0.096	-0.096	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.000	-0.002	37.397	0.007	0.007	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.021	0.006	37.812	0.012	0.012	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.045	-0.007	36.672	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.085	-0.035	30.597	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.025	0.008	34.751	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.050	-0.018	36.515	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.030	-0.012	35.072	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.029	0.018	40.108	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.711	-0.822	41.585	-0.074	-0.074	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.892	0.925	42.900	0.050	0.050	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.003	0.006	44.258	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.059	-0.043	44.749	0.005	0.005	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.002	0.004	43.963	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.053	0.022	40.956	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.004	0.010	40.617	-0.001	-0.001	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.038	0.024	35.482	-0.003	-0.003	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.011	-0.013	36.906	0.005	0.005	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.002	-0.012	34.301	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.794	-0.883	28.845	-0.075	-0.075	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.005	0.001	29.573	0.008	0.008	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.008	-0.005	23.401	-0.010	-0.010	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.007	0.010	22.588	0.006	0.006	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.010	-0.042	22.029	-0.003	-0.003	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.029	0.010	20.634	0.009	0.009	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.031	0.016	18.484	-0.007	-0.007	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.021	0.009	17.100	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.009	-0.008	16.688	0.025	0.025	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.021	0.018	15.042	0.021	0.021	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.001	0.003	12.381	0.007	0.007	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.015	0.004	11.855	0.057	0.057	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.017	-0.043	12.085	0.080	0.080	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.022	0.013	8.692	0.064	0.064	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.019	-0.010	7.300	0.108	0.108	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.027	-0.014	8.117	0.285	0.285	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.056	-0.027	5.292	0.230	0.230	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.041	-0.031	2.746	-1.882	-0.266	0.472	-0.886	-1.202	-0.011
215	B	215	GLY	0	0.007	0.020	4.483	1.344	1.340	0.000	-0.004	0.008	0.000
216	B	216	ASP	-1	-0.838	-0.899	7.303	0.842	0.842	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.957	0.956	9.911	-0.857	-0.857	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.064	-0.036	12.758	-0.101	-0.101	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.004	0.003	12.515	-0.049	-0.049	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.019	0.007	14.240	-0.038	-0.038	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.017	0.012	17.896	0.007	0.007	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.917	0.945	21.625	-0.203	-0.203	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.045	-0.015	24.390	-0.012	-0.012	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.083	0.040	24.410	0.001	0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.079	-0.055	26.409	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.031	0.026	28.327	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.101	0.038	27.821	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.021	-0.017	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.906	-0.960	31.614	0.051	0.051	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.023	0.016	24.482	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.043	0.018	29.229	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.042	0.003	31.047	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.017	-0.020	28.576	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.016	0.003	28.050	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.027	0.009	29.400	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.845	0.947	32.156	-0.049	-0.049	0.000	0.000	0.000	0.000
237	B	237	TYR	0	0.003	-0.013	28.449	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.043	-0.015	29.305	-0.004	-0.004	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.005	0.011	22.159	-0.004	-0.004	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.893	-0.939	27.150	-0.065	-0.065	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.027	-0.001	27.856	0.006	0.006	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.010	0.012	23.656	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.008	-0.015	27.647	0.006	0.006	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.045	0.014	27.484	0.007	0.007	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.836	-0.909	27.349	-0.056	-0.056	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.014	-0.010	24.118	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.036	-0.021	22.906	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.846	-0.918	22.886	-0.034	-0.034	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.022	-0.008	20.021	-0.011	-0.011	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.042	-0.025	17.534	-0.021	-0.021	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.029	0.026	18.377	0.016	0.016	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.017	-0.020	16.456	0.021	0.021	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.025	0.016	12.142	0.008	0.008	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.046	-0.008	14.643	0.052	0.052	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.009	-0.016	17.130	0.035	0.035	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.036	-0.010	8.840	-0.022	-0.022	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.046	-0.044	11.127	0.067	0.067	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.001	0.021	13.582	0.050	0.050	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.006	0.001	14.220	0.019	0.019	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.036	0.043	17.877	-0.032	-0.032	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.082	0.032	20.147	0.012	0.012	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.008	-0.018	21.228	0.005	0.005	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.834	-0.913	20.997	0.133	0.133	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.026	0.006	14.408	0.027	0.027	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.052	-0.029	19.586	-0.005	-0.005	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.024	0.034	22.655	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.023	-0.015	18.992	0.018	0.018	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.001	0.001	20.214	0.003	0.003	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.922	0.957	21.614	-0.086	-0.086	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.897	-0.970	23.682	0.136	0.136	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.038	-0.005	18.347	0.005	0.005	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.041	-0.014	22.855	-0.008	-0.008	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.079	-0.033	25.593	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	ASN	0	0.001	0.007	25.543	-0.014	-0.014	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.005	0.014	24.554	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.002	-0.007	17.340	0.023	0.023	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.087	-0.044	21.245	0.016	0.016	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.024	0.017	22.416	0.012	0.012	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.914	0.972	17.447	-0.298	-0.298	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.013	-0.004	14.282	-0.042	-0.042	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.042	-0.008	12.334	0.106	0.106	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.001	-0.015	7.193	-0.103	-0.103	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.033	-0.007	10.510	-0.143	-0.143	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.014	0.004	13.093	-0.069	-0.069	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.008	-0.009	15.878	0.054	0.054	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.033	-0.021	18.537	-0.009	-0.009	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.013	-0.014	17.928	0.012	0.012	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.892	-0.941	15.352	-0.132	-0.132	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.753	-0.849	17.612	-0.094	-0.094	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.838	-0.930	18.336	-0.205	-0.205	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.047	-0.029	12.226	-0.061	-0.061	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.002	0.019	15.943	0.043	0.043	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.063	0.002	15.304	-0.049	-0.049	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.019	0.009	14.648	-0.051	-0.051	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.743	-0.848	13.684	-0.475	-0.475	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.006	-0.001	9.872	-0.160	-0.160	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.045	0.019	9.674	-0.140	-0.140	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.861	0.945	10.578	0.522	0.522	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.021	-0.023	6.481	-0.382	-0.382	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.053	-0.027	5.807	-0.595	-0.595	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.054	-0.024	6.893	0.163	0.163	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.027	0.000	8.782	0.029	0.029	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.025	-0.008	9.339	0.132	0.132	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.040	-0.017	12.676	-0.065	-0.065	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.071	-0.046	14.764	0.047	0.047	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.862	-0.923	18.379	-0.373	-0.373	0.000	0.000	0.000	0.000
307	B	502	HOH	0	-0.054	-0.091	47.087	0.000	0.000	0.000	0.000	0.000	0.000
308	B	503	HOH	0	-0.043	-0.058	38.354	0.000	0.000	0.000	0.000	0.000	0.000
309	B	504	HOH	0	-0.067	-0.062	29.115	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	505	HOH	0	-0.007	-0.027	23.566	0.005	0.005	0.000	0.000	0.000	0.000
311	B	506	HOH	0	-0.028	-0.018	18.562	-0.021	-0.021	0.000	0.000	0.000	0.000
312	B	508	HOH	0	-0.015	-0.026	33.240	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	509	HOH	0	-0.048	-0.036	24.071	0.003	0.003	0.000	0.000	0.000	0.000
314	B	510	HOH	0	-0.030	-0.015	21.378	0.004	0.004	0.000	0.000	0.000	0.000
315	B	511	HOH	0	-0.037	-0.032	31.135	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	514	HOH	0	0.012	0.017	31.962	0.004	0.004	0.000	0.000	0.000	0.000
317	B	516	HOH	0	0.024	0.007	43.863	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	517	HOH	0	0.038	0.026	50.144	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	518	HOH	0	-0.008	-0.005	41.135	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	519	HOH	0	0.002	-0.014	28.937	0.001	0.001	0.000	0.000	0.000	0.000
321	B	520	HOH	0	-0.046	-0.024	41.218	0.001	0.001	0.000	0.000	0.000	0.000
322	B	521	HOH	0	-0.011	-0.019	16.607	-0.019	-0.019	0.000	0.000	0.000	0.000
323	B	522	HOH	0	0.007	0.011	18.180	0.013	0.013	0.000	0.000	0.000	0.000
324	B	523	HOH	0	0.000	0.003	42.018	0.000	0.000	0.000	0.000	0.000	0.000
325	B	524	HOH	0	-0.026	-0.020	23.079	0.002	0.002	0.000	0.000	0.000	0.000
326	B	525	HOH	0	-0.004	-0.003	35.602	0.002	0.002	0.000	0.000	0.000	0.000
327	B	528	HOH	0	-0.004	-0.014	41.879	0.000	0.000	0.000	0.000	0.000	0.000
328	B	529	HOH	0	-0.014	-0.014	15.448	-0.024	-0.024	0.000	0.000	0.000	0.000
329	B	530	HOH	0	-0.022	-0.020	42.671	0.002	0.002	0.000	0.000	0.000	0.000
330	B	531	HOH	0	0.043	0.023	35.624	-0.003	-0.003	0.000	0.000	0.000	0.000
331	B	534	HOH	0	-0.020	0.000	11.675	-0.062	-0.062	0.000	0.000	0.000	0.000
332	B	536	HOH	0	-0.031	-0.028	40.761	0.000	0.000	0.000	0.000	0.000	0.000
333	B	537	HOH	0	0.009	0.009	16.191	0.021	0.021	0.000	0.000	0.000	0.000
334	B	538	HOH	0	-0.012	-0.024	20.323	0.014	0.014	0.000	0.000	0.000	0.000
335	B	539	HOH	0	-0.004	-0.002	15.873	-0.028	-0.028	0.000	0.000	0.000	0.000
336	B	540	HOH	0	0.040	0.020	19.421	-0.006	-0.006	0.000	0.000	0.000	0.000
337	B	541	HOH	0	0.012	0.005	13.401	-0.041	-0.041	0.000	0.000	0.000	0.000
338	B	542	HOH	0	-0.018	-0.011	53.244	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	543	HOH	0	0.023	0.015	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	544	HOH	0	0.016	0.010	25.458	-0.002	-0.002	0.000	0.000	0.000	0.000
341	B	547	HOH	0	0.015	0.011	25.332	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	548	HOH	0	0.026	0.011	19.401	0.013	0.013	0.000	0.000	0.000	0.000
343	B	549	HOH	0	-0.003	-0.002	46.122	0.001	0.001	0.000	0.000	0.000	0.000
344	B	551	HOH	0	-0.038	-0.028	23.651	0.006	0.006	0.000	0.000	0.000	0.000

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