FMO DATABASE

FMODB ID: 1JK9Z

Calculation Name: 6XKF-A-Xray170

Preferred Name:

Target Type:

Ligand Name: s-oxy cysteine

ligand 3-letter code: CSX

PDB ID: 6XKF

Chain ID: A

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	343
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4450248.909972
FMO2-HF: Nuclear repulsion	4325295.600834
FMO2-HF: Total energy	-124953.309138
FMO2-MP2: Total energy	-125304.570427

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.
-6.755	-2.637	0.682	-2.319	-2.478	-0.004

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 : -0.001 / q_NPA : 0.000

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	-0.005	3.788	-3.509	-1.118	0.005	-1.355	-1.040	0.008
4	A	4	ARG	1	0.934	0.952	6.573	0.709	0.709	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.972	0.994	9.837	0.236	0.236	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.044	-0.018	8.452	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	0.013	13.514	0.028	0.028	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.014	-0.022	15.643	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.002	16.083	0.005	0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.003	-0.018	18.691	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.044	0.035	22.071	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.903	0.934	23.191	0.030	0.030	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.019	0.012	25.126	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.903	24.139	-0.063	-0.063	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.027	28.132	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.028	-0.010	30.342	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.048	0.007	30.283	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.007	33.132	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.015	0.000	36.786	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.015	39.079	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.049	0.030	41.857	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.018	0.017	44.919	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.038	-0.017	47.953	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.002	-0.010	48.459	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.012	0.014	43.561	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.017	40.357	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.084	-0.037	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.017	34.467	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	-0.001	36.548	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.004	31.413	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.039	-0.024	35.079	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.011	32.266	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.806	-0.908	36.221	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.897	-0.944	38.770	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.006	40.312	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	0.000	38.975	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.009	36.894	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.003	37.758	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.010	0.013	37.603	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.866	0.918	40.264	0.030	0.030	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.027	-0.015	39.380	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.009	-0.008	42.822	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.042	-0.032	44.479	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.094	-0.026	46.975	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.022	-0.031	47.925	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.020	-0.022	48.287	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.932	-0.961	49.354	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.873	50.357	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.003	0.008	43.786	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.020	0.028	47.660	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.035	49.953	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.014	0.047	47.827	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.041	0.028	51.067	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.044	-0.026	45.531	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.890	-0.947	50.742	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.889	-0.947	53.233	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.060	-0.044	51.013	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.033	-0.022	49.603	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.014	52.608	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.882	0.951	55.715	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.856	0.947	51.265	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.015	-0.001	54.205	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.044	0.018	51.245	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.050	0.034	50.813	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.068	-0.027	52.056	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.006	-0.002	46.577	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.015	0.004	46.274	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.019	41.283	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.009	40.989	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.029	37.612	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.029	0.019	37.122	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.002	-0.022	37.789	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.050	-0.011	39.980	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.022	-0.005	42.179	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.008	40.410	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.953	0.984	44.948	0.010	0.010	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.014	46.239	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.052	-0.043	48.440	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.010	49.276	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.053	-0.022	47.900	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	-0.004	47.222	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.005	0.025	46.094	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.028	0.009	41.620	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.014	-0.005	41.598	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.001	-0.006	40.684	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.019	0.002	38.199	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.020	-0.018	41.463	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.926	0.964	41.617	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	0.001	43.058	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.930	0.974	43.733	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.010	42.337	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.901	-0.964	45.619	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.006	41.886	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.019	-0.002	40.196	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.017	-0.017	34.096	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.016	0.018	36.614	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.905	0.944	31.534	0.024	0.024	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.002	0.009	31.548	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.002	28.212	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.974	0.978	28.694	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.040	-0.014	28.761	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.950	0.967	28.145	0.028	0.028	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.014	0.020	30.630	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	-0.011	28.197	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.857	0.922	30.904	0.039	0.039	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.019	25.605	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.051	0.007	27.205	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.001	-0.016	26.820	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.013	24.148	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.001	0.004	22.132	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.026	-0.023	17.914	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.023	-0.010	21.069	0.012	0.012	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.011	0.018	19.214	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.009	0.011	21.523	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.009	23.626	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.022	0.022	25.681	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.026	0.009	28.032	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.020	30.264	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.008	34.238	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.015	35.083	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.018	32.475	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.015	-0.023	27.325	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.049	-0.013	27.866	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.011	-0.004	23.780	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.006	19.249	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.018	-0.010	19.313	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.058	0.035	16.816	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	-0.002	19.332	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.032	21.090	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.029	0.029	22.743	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.765	0.862	23.021	0.115	0.115	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.047	0.029	26.583	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.034	0.012	29.589	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.009	-0.026	30.962	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.014	30.872	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.025	0.002	26.647	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.965	0.971	25.489	0.102	0.102	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.044	0.027	25.252	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.038	-0.024	26.398	0.002	0.002	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.036	-0.034	28.156	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.036	31.407	0.003	0.003	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.009	34.153	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.039	0.026	36.866	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.021	0.018	32.211	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	CSO	0	-0.004	0.007	33.601	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.050	0.000	35.224	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.045	-0.014	29.707	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.007	0.003	28.210	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.021	25.993	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.027	-0.033	21.720	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.004	-0.016	20.602	-0.025	-0.025	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.007	20.113	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.949	20.071	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.022	-0.006	18.227	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.882	-0.937	21.210	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.100	-0.045	24.313	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.009	24.581	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.011	-0.010	25.421	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.053	0.012	26.446	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.002	0.005	26.571	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.014	0.019	28.372	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.039	30.236	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.041	0.025	31.562	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.771	0.890	33.288	0.048	0.048	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.005	0.011	35.755	0.003	0.003	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.876	-0.929	34.185	-0.067	-0.067	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.010	0.002	35.853	0.004	0.004	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.025	0.000	37.549	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.026	36.023	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.023	34.429	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.073	-0.007	30.370	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.019	30.085	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.046	0.017	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.009	-0.016	33.806	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.048	-0.018	34.557	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.862	33.017	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.019	-0.029	31.973	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.965	-0.963	35.363	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.009	-0.003	37.601	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.009	-0.012	37.950	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.024	-0.012	36.750	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.017	30.787	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.054	0.019	34.769	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	-0.004	36.476	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.020	0.005	34.977	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.043	0.038	40.072	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.725	-0.843	41.608	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.908	42.871	0.032	0.032	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.002	44.048	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.034	-0.021	44.637	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.009	-0.002	43.631	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.014	0.001	40.736	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.015	40.339	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.035	0.025	35.211	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.017	-0.014	36.508	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.008	34.163	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.837	-0.914	28.749	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.056	-0.050	29.486	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.005	23.376	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.009	22.335	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.008	-0.047	21.914	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.009	20.281	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.023	0.007	18.204	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.016	16.999	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.007	16.758	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.015	14.738	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.007	0.002	12.330	-0.022	-0.022	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.018	0.007	11.939	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.029	-0.042	12.183	-0.032	-0.032	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.015	8.453	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.005	7.392	-0.167	-0.167	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.012	-0.005	8.130	-0.111	-0.111	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.063	-0.032	5.508	-0.019	-0.019	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.060	-0.042	2.662	-2.601	-0.881	0.677	-0.960	-1.436	-0.012
215	A	215	GLY	0	-0.021	0.004	4.551	-0.465	-0.458	0.000	-0.004	-0.002	0.000
216	A	216	ASP	-1	-0.890	-0.943	7.403	-0.529	-0.529	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.955	0.955	8.865	0.416	0.416	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.035	-0.018	12.872	0.067	0.067	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.009	12.669	0.036	0.036	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.011	0.026	14.450	0.021	0.021	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.023	0.022	18.051	0.010	0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.947	21.793	0.073	0.073	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.047	-0.017	24.350	0.010	0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.058	0.013	24.565	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.009	-0.007	26.124	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.017	0.025	28.638	0.004	0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.061	0.024	27.833	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.020	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.920	-0.964	31.508	-0.054	-0.054	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.010	-0.001	24.575	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.049	0.013	29.335	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.002	31.148	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.016	-0.006	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.006	-0.001	28.319	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.022	0.002	29.550	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.916	0.975	32.476	0.062	0.062	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.022	28.398	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.016	0.005	29.215	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	-0.006	0.013	22.198	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.884	-0.914	26.892	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.005	0.021	27.951	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.001	0.007	23.670	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	0.005	27.578	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.026	-0.003	27.289	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.839	-0.914	27.104	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.018	-0.018	23.877	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.044	-0.022	22.710	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.868	-0.926	22.791	-0.016	-0.016	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.013	19.800	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.033	-0.019	17.496	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.028	18.209	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.009	-0.018	16.255	0.010	0.010	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.028	0.017	11.874	0.020	0.020	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.019	14.794	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.012	-0.010	17.381	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.038	-0.009	8.955	-0.057	-0.057	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.062	-0.052	11.334	0.008	0.008	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.002	0.016	13.741	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.010	0.007	14.524	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.038	0.035	18.061	0.000	0.000	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.079	0.030	20.190	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.025	-0.026	21.464	-0.010	-0.010	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.779	-0.873	21.226	-0.059	-0.059	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.026	0.004	14.612	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.052	-0.026	19.774	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.002	0.018	22.852	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.003	-0.005	19.174	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.022	0.007	20.147	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.948	0.977	21.618	0.072	0.072	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.916	-0.968	23.394	-0.084	-0.084	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.027	-0.008	18.193	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.017	22.845	0.002	0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.072	-0.034	25.616	0.010	0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.038	-0.014	25.498	0.010	0.010	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.003	0.016	24.753	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.013	-0.001	17.086	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.067	-0.041	21.290	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.024	0.011	22.193	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.880	0.963	17.464	0.153	0.153	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.012	-0.014	14.261	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.007	0.008	12.245	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	0.006	7.126	0.007	0.007	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.015	0.002	10.247	0.024	0.024	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.028	-0.011	12.468	0.040	0.040	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.007	15.639	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.030	-0.014	18.405	0.020	0.020	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.005	-0.001	17.823	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.870	-0.922	15.204	-0.210	-0.210	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.742	-0.833	17.686	-0.142	-0.142	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.846	-0.945	18.061	-0.142	-0.142	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.041	-0.018	12.294	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.012	0.005	15.710	0.019	0.019	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.000	15.140	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.019	0.008	14.560	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.807	-0.889	13.554	-0.192	-0.192	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.008	-0.003	9.827	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.038	0.016	9.581	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.930	0.967	10.494	0.241	0.241	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.004	0.003	6.471	-0.178	-0.178	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.020	5.791	-0.331	-0.331	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.049	-0.017	6.858	0.234	0.234	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.000	8.851	0.124	0.124	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.012	9.465	0.007	0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.004	-0.005	12.824	-0.072	-0.072	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.072	-0.051	14.809	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.890	-0.940	18.300	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	504	HOH	0	-0.006	-0.030	23.620	0.000	0.000	0.000	0.000	0.000	0.000
308	A	505	HOH	0	-0.040	-0.037	23.977	0.003	0.003	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.023	-0.020	21.040	0.000	0.000	0.000	0.000	0.000	0.000
310	A	513	HOH	0	0.026	-0.006	41.843	0.000	0.000	0.000	0.000	0.000	0.000
311	A	515	HOH	0	-0.052	-0.039	20.345	0.003	0.003	0.000	0.000	0.000	0.000
312	A	516	HOH	0	-0.030	-0.028	29.471	0.002	0.002	0.000	0.000	0.000	0.000
313	A	517	HOH	0	0.001	-0.020	28.872	0.001	0.001	0.000	0.000	0.000	0.000
314	A	519	HOH	0	0.001	-0.001	32.192	0.001	0.001	0.000	0.000	0.000	0.000
315	A	520	HOH	0	-0.034	-0.027	41.135	0.001	0.001	0.000	0.000	0.000	0.000
316	A	521	HOH	0	-0.029	-0.022	18.517	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	522	HOH	0	-0.014	-0.008	37.246	0.000	0.000	0.000	0.000	0.000	0.000
318	A	523	HOH	0	-0.013	-0.011	21.614	0.004	0.004	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.013	-0.018	43.272	0.000	0.000	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.049	-0.043	39.942	0.001	0.001	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.028	-0.022	37.101	0.001	0.001	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.007	-0.009	35.359	0.001	0.001	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.030	-0.016	46.484	0.000	0.000	0.000	0.000	0.000	0.000
324	A	530	HOH	0	-0.016	-0.029	16.430	-0.004	-0.004	0.000	0.000	0.000	0.000
325	A	531	HOH	0	-0.016	-0.014	28.159	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	532	HOH	0	-0.014	-0.024	55.585	0.000	0.000	0.000	0.000	0.000	0.000
327	A	533	HOH	0	-0.030	-0.023	22.936	0.003	0.003	0.000	0.000	0.000	0.000
328	A	534	HOH	0	-0.014	-0.019	33.245	0.000	0.000	0.000	0.000	0.000	0.000
329	A	535	HOH	0	-0.056	-0.030	21.248	0.005	0.005	0.000	0.000	0.000	0.000
330	A	543	HOH	0	0.013	0.012	41.252	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	544	HOH	0	0.019	0.013	16.305	0.010	0.010	0.000	0.000	0.000	0.000
332	A	546	HOH	0	-0.015	-0.010	46.786	0.000	0.000	0.000	0.000	0.000	0.000
333	A	549	HOH	0	0.038	0.024	55.315	0.000	0.000	0.000	0.000	0.000	0.000
334	A	551	HOH	0	0.033	0.019	50.653	0.000	0.000	0.000	0.000	0.000	0.000
335	A	552	HOH	0	0.010	0.005	25.503	0.000	0.000	0.000	0.000	0.000	0.000
336	A	554	HOH	0	0.036	0.019	19.298	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	557	HOH	0	-0.013	-0.017	41.809	0.000	0.000	0.000	0.000	0.000	0.000
338	A	558	HOH	0	0.036	0.021	24.971	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	562	HOH	0	-0.016	-0.006	11.674	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	568	HOH	0	0.012	0.007	25.177	-0.004	-0.004	0.000	0.000	0.000	0.000
341	A	570	HOH	0	0.034	0.018	30.894	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	576	HOH	0	0.026	0.009	26.788	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	582	HOH	0	0.004	0.001	54.100	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 )