FMO DATABASE

FMODB ID: 3NV2L

Calculation Name: 6XB0-A-Xray89

Preferred Name:

Target Type:

Ligand Name: s-hydroperoxycysteine

ligand 3-letter code: 2CO

PDB ID: 6XB0

Chain ID: A

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:

Apendix: None

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	321
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4357762.793546
FMO2-HF: Nuclear repulsion	4234406.150688
FMO2-HF: Total energy	-123356.642858
FMO2-MP2: Total energy	-123703.755066

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.
-6.224	-1.998	0.465	-2.282	-2.41	-0.008

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 : -0.007 / q_NPA : 0.001

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	0.001	-0.006	3.799	-2.456	-0.499	-0.007	-1.067	-0.884	0.005
4	A	4	ARG	1	0.941	0.957	6.557	1.484	1.484	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.820	0.889	9.813	0.402	0.402	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.036	0.000	8.617	0.089	0.089	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.034	0.021	13.388	0.077	0.077	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.008	-0.010	15.824	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.010	-0.002	16.442	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.030	18.964	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.032	22.425	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.845	0.902	22.670	0.369	0.369	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.012	25.456	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.895	24.399	-0.307	-0.307	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.122	-0.057	28.522	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	0.011	-0.005	30.457	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.013	30.720	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.004	33.586	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.005	0.004	37.234	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.025	-0.018	39.589	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.002	-0.017	42.374	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.043	-0.012	45.500	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.006	0.011	48.511	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.012	49.445	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	-0.001	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.029	0.014	41.003	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.050	-0.015	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.042	-0.023	35.009	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.019	0.003	37.022	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.013	-0.006	31.593	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.019	35.387	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.005	-0.005	32.330	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.876	36.413	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.909	38.937	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.004	40.484	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.004	39.153	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.017	0.015	37.222	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.001	38.159	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.020	0.010	37.746	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.884	0.923	40.426	0.093	0.093	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.030	-0.040	40.066	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.039	0.015	43.225	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.058	-0.031	44.823	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.079	-0.022	47.031	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.021	-0.011	48.020	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.033	-0.013	47.714	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.956	-0.969	48.690	-0.056	-0.056	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.877	50.451	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.001	0.001	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.014	0.023	47.826	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.092	-0.045	50.009	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.035	47.839	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.005	-0.004	51.144	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.031	-0.032	45.671	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.857	-0.937	50.822	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.829	-0.909	53.478	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.090	-0.055	51.225	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.022	50.010	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.004	0.014	53.089	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.839	0.922	56.295	0.061	0.061	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.852	0.954	51.301	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.031	0.007	54.713	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.011	51.660	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.029	0.010	51.287	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.011	52.580	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.000	0.003	46.984	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.009	46.715	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.008	41.753	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.018	-0.006	41.978	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.043	0.013	38.271	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.022	0.009	38.144	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.017	38.784	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	0.011	40.688	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.002	-0.001	42.828	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.021	0.001	40.806	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.911	0.959	45.447	0.085	0.085	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.018	0.011	46.511	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.051	-0.043	48.821	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.003	-0.005	49.679	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.042	-0.017	48.118	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.016	0.005	47.204	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.006	0.018	46.241	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.027	0.031	41.402	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.016	-0.009	41.882	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.016	0.003	40.827	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.010	0.000	38.280	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.013	-0.009	41.664	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.940	41.813	0.100	0.100	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.016	43.287	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.922	43.967	0.096	0.096	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.005	42.671	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.847	-0.927	45.928	-0.093	-0.093	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.014	42.317	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.005	40.559	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.025	-0.016	34.381	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.003	36.893	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.944	31.553	0.191	0.191	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.007	0.013	31.841	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.030	-0.005	28.393	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.894	0.918	28.049	0.233	0.233	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.060	-0.050	28.794	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.956	0.977	27.339	0.239	0.239	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.015	30.730	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.003	27.536	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.842	0.903	30.866	0.130	0.130	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.014	26.049	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.003	-0.013	27.608	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	-0.008	26.975	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.013	0.011	24.047	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.009	0.002	22.213	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.031	-0.037	18.014	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.006	21.025	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.031	0.021	19.372	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.001	0.007	21.661	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.000	0.008	24.122	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.030	26.163	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.034	-0.006	28.540	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.040	-0.003	30.948	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.018	-0.010	34.819	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.023	35.411	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.054	-0.011	32.974	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.013	27.411	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.048	-0.021	28.528	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	-0.001	24.419	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.010	19.814	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.011	0.014	19.790	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.039	0.022	16.507	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.044	-0.008	19.342	0.027	0.027	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.059	0.020	21.064	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.016	0.022	22.762	0.024	0.024	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.739	0.826	23.106	0.185	0.185	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.036	0.011	26.810	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.059	-0.012	29.688	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.024	31.179	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.024	-0.006	31.150	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.015	0.005	26.781	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.887	0.924	25.712	0.162	0.162	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.010	25.587	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.012	-0.009	26.486	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.032	-0.014	28.207	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.049	31.488	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.011	0.000	34.612	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.080	0.039	37.497	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.035	-0.021	32.619	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	2CO	0	-0.021	0.000	33.991	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.012	35.518	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.048	-0.015	30.098	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.005	-0.010	28.682	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.027	-0.023	26.152	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.035	21.972	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.003	-0.018	20.744	-0.059	-0.059	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.027	20.175	0.033	0.033	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.940	-0.955	20.281	-0.349	-0.349	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.070	0.022	20.325	0.037	0.037	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.785	-0.876	21.421	-0.268	-0.268	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.068	-0.017	24.488	0.026	0.026	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.001	-0.002	24.772	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.036	-0.022	25.530	0.033	0.033	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.015	26.544	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.015	0.019	26.585	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.004	0.028	28.506	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.039	0.039	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.020	31.679	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.794	0.893	33.441	0.142	0.142	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.020	0.025	35.990	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.856	-0.912	34.347	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.021	-0.004	36.114	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.021	-0.004	37.699	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.027	-0.020	36.063	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.023	34.478	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.051	-0.012	30.975	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.024	30.591	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.051	0.023	32.232	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.010	-0.014	33.941	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.054	-0.022	34.717	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.722	-0.839	33.082	-0.152	-0.152	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.023	31.917	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.959	-0.966	35.405	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.014	-0.004	37.718	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.016	-0.025	37.946	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	0.000	36.858	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.058	-0.010	30.886	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.017	34.885	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.023	36.681	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.007	35.094	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.041	0.018	40.221	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.749	-0.809	41.670	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.901	0.944	43.008	0.069	0.069	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.014	-0.004	44.179	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.004	-0.010	44.637	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.008	44.064	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.011	-0.004	40.827	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.020	0.002	40.116	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.026	0.015	35.178	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.017	0.004	36.530	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.004	32.855	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.829	-0.885	28.546	-0.150	-0.150	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.027	-0.041	29.335	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.010	23.139	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.012	-0.007	22.348	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.031	21.863	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.022	0.006	20.491	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	-0.014	18.202	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.009	0.025	16.916	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.011	16.700	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.018	14.816	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.011	0.007	12.200	-0.019	-0.019	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.006	11.823	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.005	-0.031	12.220	0.055	0.055	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.022	0.014	8.484	0.032	0.032	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.011	7.462	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.002	0.010	7.903	0.223	0.223	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.028	-0.014	5.504	0.267	0.267	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.037	2.839	-3.535	-1.284	0.472	-1.207	-1.516	-0.013
215	A	215	GLY	0	-0.028	-0.006	4.498	0.881	0.899	0.000	-0.008	-0.010	0.000
216	A	216	ASP	-1	-0.859	-0.927	7.060	0.446	0.446	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.919	0.944	8.003	-1.006	-1.006	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.023	12.626	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.002	-0.007	12.394	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	0.006	14.189	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.001	0.007	17.822	0.019	0.019	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.908	0.942	20.729	-0.204	-0.204	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	-0.004	24.391	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.004	24.549	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.064	-0.031	26.244	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.010	-0.035	28.740	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.069	0.022	27.979	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.011	0.000	30.319	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.856	-0.891	31.672	0.002	0.002	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.043	-0.022	24.586	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.003	29.352	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.005	0.012	31.049	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.009	29.059	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.012	-0.001	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.006	29.265	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.930	0.985	32.454	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.049	-0.035	28.444	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.027	-0.005	29.232	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	-0.003	22.645	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.863	-0.887	26.808	-0.100	-0.100	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.030	0.012	27.762	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.018	23.658	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.002	27.615	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.023	27.439	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.861	-0.923	27.361	-0.107	-0.107	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.005	-0.008	23.853	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.009	22.779	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.907	22.869	-0.093	-0.093	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.070	-0.031	19.986	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.017	17.589	-0.032	-0.032	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.029	0.025	18.277	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.016	16.427	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.011	0.009	12.082	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.022	14.815	0.047	0.047	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.014	17.517	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.020	9.740	0.025	0.025	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.033	-0.040	11.524	0.071	0.071	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.020	13.885	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.005	14.712	0.014	0.014	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.059	18.215	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.064	0.023	20.279	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.008	0.002	21.658	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.788	-0.884	21.194	0.064	0.064	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.029	0.003	14.670	0.021	0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.031	19.871	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.009	0.013	22.934	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.004	-0.006	19.191	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.002	0.002	20.206	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.940	0.978	21.549	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.850	-0.946	23.714	0.050	0.050	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.007	18.072	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.021	22.697	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.114	-0.046	25.443	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.075	-0.044	25.392	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.017	0.027	24.164	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.016	-0.015	17.010	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.057	-0.032	20.833	0.021	0.021	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.032	0.017	21.957	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.897	0.975	17.000	-0.187	-0.187	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.015	-0.001	13.658	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.039	-0.013	12.070	0.073	0.073	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.015	-0.010	6.725	-0.099	-0.099	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.026	-0.002	9.899	-0.118	-0.118	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.012	0.009	12.291	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.035	-0.003	15.293	0.051	0.051	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.009	18.161	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.001	-0.006	17.601	-0.015	-0.015	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.786	-0.869	14.822	-0.371	-0.371	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.731	-0.822	17.546	-0.216	-0.216	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.763	-0.838	17.968	-0.319	-0.319	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.021	-0.003	11.858	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.014	0.011	15.680	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	-0.003	15.223	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.011	14.702	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.767	-0.824	13.694	-0.630	-0.630	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.017	0.014	9.742	-0.185	-0.185	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.036	0.024	9.699	-0.182	-0.182	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.913	0.956	10.773	0.543	0.543	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.018	-0.034	7.101	-0.446	-0.446	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.071	-0.040	5.840	-0.640	-0.640	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.043	-0.025	6.883	0.228	0.228	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.030	0.005	8.836	0.080	0.080	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.036	-0.020	9.287	0.190	0.190	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.009	12.915	-0.066	-0.066	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.056	-0.040	15.033	0.052	0.052	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.890	-0.919	18.613	-0.374	-0.374	0.000	0.000	0.000	0.000
307	A	512	HOH	0	-0.009	-0.025	22.782	0.010	0.010	0.000	0.000	0.000	0.000
308	A	516	HOH	0	-0.010	-0.008	28.562	0.007	0.007	0.000	0.000	0.000	0.000
309	A	518	HOH	0	-0.007	-0.022	29.330	0.003	0.003	0.000	0.000	0.000	0.000
310	A	531	HOH	0	-0.028	-0.029	24.534	0.006	0.006	0.000	0.000	0.000	0.000
311	A	535	HOH	0	-0.018	-0.026	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	537	HOH	0	-0.020	-0.030	16.064	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	539	HOH	0	-0.016	-0.012	12.099	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	542	HOH	0	-0.007	-0.001	13.913	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	548	HOH	0	-0.023	-0.041	16.354	-0.022	-0.022	0.000	0.000	0.000	0.000
316	A	553	HOH	0	-0.023	-0.027	31.865	0.005	0.005	0.000	0.000	0.000	0.000
317	A	561	HOH	0	0.038	0.021	41.468	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	571	HOH	0	-0.037	-0.037	42.134	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	596	HOH	0	0.004	0.001	25.307	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	604	HOH	0	-0.010	-0.038	43.481	0.001	0.001	0.000	0.000	0.000	0.000
321	A	613	HOH	0	0.001	-0.005	17.831	0.018	0.018	0.000	0.000	0.000	0.000

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