FMO DATABASE

FMODB ID: 7J7JK

Calculation Name: 6XKF-B-Xray89

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: 2020-07-09

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	344
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4471188.384005
FMO2-HF: Nuclear repulsion	4346159.139077
FMO2-HF: Total energy	-125029.244928
FMO2-MP2: Total energy	-125380.876135

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.
-4.598	-0.725	0.45	-2.087	-2.236	-0.006

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 : -0.012 / q_NPA : 0.002

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	0.014	0.004	3.812	-2.486	-0.508	-0.010	-1.074	-0.894	0.006
4	B	4	ARG	1	0.922	0.946	6.670	1.465	1.465	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.890	0.959	9.805	0.320	0.320	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.021	0.001	8.454	0.046	0.046	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.038	0.032	13.298	0.075	0.075	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.002	-0.007	15.734	-0.076	-0.076	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.001	-0.007	16.075	0.026	0.026	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.005	-0.027	18.592	0.022	0.022	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.027	0.025	21.933	0.031	0.031	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.842	0.908	21.932	0.324	0.324	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.028	0.026	25.224	0.022	0.022	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.844	-0.907	23.871	-0.278	-0.278	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.076	-0.023	28.088	0.016	0.016	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.011	-0.007	30.539	0.012	0.012	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.056	0.013	30.234	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.017	-0.009	33.119	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.008	-0.001	36.765	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.021	-0.014	39.067	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.022	-0.010	41.818	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.038	0.006	44.937	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.001	-0.001	47.824	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.026	-0.020	49.174	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.035	0.008	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.009	0.004	40.557	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.034	-0.005	38.397	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.048	-0.027	34.539	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.029	0.005	36.569	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.008	31.176	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.018	-0.020	35.066	0.006	0.006	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.004	-0.002	32.128	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.771	-0.873	36.176	-0.111	-0.111	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.849	-0.900	38.568	-0.089	-0.089	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.013	-0.004	40.158	0.006	0.006	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.003	0.004	38.722	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.002	0.007	36.738	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.021	0.008	37.626	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.027	0.020	37.393	0.005	0.005	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.833	0.896	40.011	0.074	0.074	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.052	-0.056	39.269	0.006	0.006	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.033	0.026	42.714	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.064	-0.039	44.374	0.003	0.003	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.076	-0.027	46.892	0.005	0.005	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.013	-0.036	48.011	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.011	-0.024	48.319	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.939	-0.969	49.429	-0.047	-0.047	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.786	-0.860	50.448	-0.056	-0.056	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.005	0.007	43.723	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.005	0.018	47.831	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.081	-0.044	50.079	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.019	0.037	47.785	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.023	0.013	51.071	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.054	-0.017	45.498	0.000	0.000	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.859	-0.933	50.390	-0.059	-0.059	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.777	-0.871	53.037	-0.046	-0.046	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.046	-0.027	50.975	0.000	0.000	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.018	-0.022	49.143	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.027	0.005	52.380	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.742	0.855	55.772	0.049	0.049	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.858	0.960	50.774	0.062	0.062	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.019	-0.003	54.203	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.012	0.003	51.304	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.031	0.010	50.820	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.027	-0.007	52.008	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.001	-0.004	46.660	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.004	0.001	46.458	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.008	-0.002	41.321	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.023	-0.020	40.839	0.006	0.006	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.052	0.029	37.714	-0.007	-0.007	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.012	0.009	37.274	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.030	-0.025	37.895	0.004	0.004	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.014	0.005	40.864	0.006	0.006	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.033	0.026	42.174	-0.006	-0.006	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.020	0.019	40.375	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.862	0.933	44.799	0.074	0.074	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.039	0.029	46.010	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.067	-0.045	48.295	0.004	0.004	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.003	-0.008	49.374	0.003	0.003	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.042	-0.017	47.736	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.017	0.004	46.826	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.016	0.029	45.773	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	83	GLN	0	-0.016	-0.010	41.098	0.001	0.001	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.034	-0.011	41.732	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.016	-0.001	40.552	0.004	0.004	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.007	-0.003	37.924	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.025	-0.013	41.224	0.006	0.006	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.874	0.938	40.781	0.086	0.086	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.008	-0.009	42.960	0.006	0.006	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.834	0.912	43.721	0.078	0.078	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.008	-0.014	42.221	0.003	0.003	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.837	-0.923	45.492	-0.077	-0.077	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.045	-0.016	41.931	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.021	-0.006	40.090	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.038	-0.029	34.083	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.004	-0.002	36.488	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.913	0.958	31.461	0.162	0.162	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.006	0.015	31.413	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.028	-0.002	28.082	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.874	0.885	27.347	0.191	0.191	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.058	-0.048	28.644	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.839	0.874	26.390	0.194	0.194	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.036	-0.012	30.264	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.002	-0.008	27.865	0.006	0.006	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.809	0.883	30.633	0.097	0.097	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.044	-0.013	25.670	0.002	0.002	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.026	-0.003	27.224	0.015	0.015	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.025	0.003	26.870	-0.014	-0.014	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.038	0.018	24.296	0.004	0.004	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.010	0.006	22.229	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.051	-0.046	18.001	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.002	0.004	21.036	0.006	0.006	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.007	0.018	19.083	-0.033	-0.033	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.024	0.021	21.291	0.031	0.031	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.008	0.012	23.607	-0.024	-0.024	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.038	0.038	25.739	0.024	0.024	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.044	-0.010	28.037	-0.010	-0.010	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.057	0.023	30.253	0.012	0.012	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.017	-0.010	34.227	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.044	0.023	35.052	0.003	0.003	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.062	-0.016	32.571	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.006	-0.027	27.261	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.049	-0.010	27.962	0.004	0.004	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.016	-0.003	23.861	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.021	-0.009	19.395	0.015	0.015	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.017	-0.010	19.270	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.004	-0.010	16.557	0.020	0.020	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.014	0.001	19.154	0.020	0.020	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.018	0.013	21.193	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.004	0.024	22.811	0.017	0.017	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.758	0.852	23.547	0.132	0.132	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.041	0.023	26.791	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.039	0.004	29.780	-0.003	-0.003	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.033	0.005	31.014	0.005	0.005	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.020	-0.008	31.171	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.001	0.000	26.699	-0.008	-0.008	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.887	0.944	25.669	0.126	0.126	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.032	0.017	25.312	-0.019	-0.019	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.036	-0.021	26.348	0.013	0.013	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.021	-0.020	28.057	-0.013	-0.013	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.054	0.039	31.285	0.011	0.011	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.044	0.008	34.213	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.044	0.028	36.983	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.023	-0.015	32.142	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	CSO	0	-0.022	0.002	33.477	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.058	0.009	35.086	0.001	0.001	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.049	-0.019	29.615	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.000	-0.008	28.351	0.007	0.007	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.034	-0.030	25.738	-0.018	-0.018	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.020	-0.029	21.784	0.016	0.016	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.017	-0.009	20.543	-0.054	-0.054	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.030	-0.007	20.030	0.024	0.024	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.819	-0.897	19.707	-0.255	-0.255	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.007	-0.020	17.780	0.031	0.031	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.811	-0.904	21.060	-0.212	-0.212	0.000	0.000	0.000	0.000
156	B	156	CYM	-1	-0.848	-0.850	24.197	-0.165	-0.165	0.000	0.000	0.000	0.000
157	B	157	VAL	0	-0.030	-0.006	24.427	-0.023	-0.023	0.000	0.000	0.000	0.000
158	B	158	SER	0	0.007	0.012	25.163	0.030	0.030	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.048	0.016	26.132	-0.017	-0.017	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.005	0.018	26.374	0.007	0.007	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.012	0.022	28.148	0.013	0.013	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.024	0.032	30.031	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.024	0.009	31.324	0.006	0.006	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.011	0.006	33.110	0.009	0.009	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.014	-0.001	35.843	0.007	0.007	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.861	-0.915	34.096	-0.115	-0.115	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.007	0.000	36.076	0.007	0.007	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.028	-0.001	37.684	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.066	-0.040	35.625	0.003	0.003	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.017	0.020	34.659	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.040	-0.003	31.588	-0.008	-0.008	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.020	-0.023	30.300	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.034	0.012	32.143	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.032	-0.003	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.026	0.003	34.398	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.721	-0.838	32.802	-0.117	-0.117	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.003	-0.009	31.600	0.005	0.005	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.908	-0.919	35.078	-0.086	-0.086	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.009	0.004	37.382	0.007	0.007	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.014	0.004	37.804	0.010	0.010	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.049	0.006	36.658	-0.008	-0.008	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.070	-0.017	30.595	0.004	0.004	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.029	0.007	34.739	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.049	-0.018	36.505	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.029	-0.003	34.872	0.004	0.004	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.036	0.020	40.096	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.692	-0.790	41.555	-0.078	-0.078	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.909	0.945	42.885	0.055	0.055	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.005	0.010	44.244	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.065	-0.048	44.729	0.005	0.005	0.000	0.000	0.000	0.000
191	B	191	ALA	0	0.010	0.007	43.947	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.042	0.025	41.172	0.001	0.001	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.002	0.014	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.020	0.010	35.476	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.011	-0.009	36.888	0.005	0.005	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.008	-0.004	34.345	-0.004	-0.004	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.802	-0.895	29.333	-0.101	-0.101	0.000	0.000	0.000	0.000
198	B	198	THR	0	0.000	0.007	29.585	0.006	0.006	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.001	-0.001	23.213	-0.012	-0.012	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.037	-0.007	22.637	0.009	0.009	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.028	-0.024	22.061	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.018	0.003	20.723	0.004	0.004	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.029	0.014	18.511	-0.005	-0.005	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.021	0.013	17.138	-0.017	-0.017	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.001	-0.005	16.715	0.012	0.012	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.016	0.018	15.106	0.015	0.015	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.001	0.000	12.437	0.005	0.005	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.018	0.009	11.876	0.022	0.022	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.009	-0.030	12.112	0.059	0.059	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.014	0.011	8.777	0.054	0.054	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.018	-0.013	7.335	0.012	0.012	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.025	-0.010	8.111	0.229	0.229	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.056	-0.026	5.397	0.228	0.228	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.045	-0.036	2.744	-2.999	-1.104	0.460	-1.009	-1.346	-0.012
215	B	215	GLY	0	0.001	0.015	4.485	1.142	1.142	0.000	-0.004	0.004	0.000
216	B	216	ASP	-1	-0.860	-0.926	7.263	0.393	0.393	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.988	0.975	9.857	-0.700	-0.700	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.053	-0.029	12.731	-0.082	-0.082	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.012	0.003	12.386	-0.037	-0.037	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.024	0.006	14.090	-0.031	-0.031	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.013	0.006	17.894	0.009	0.009	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.914	0.950	21.621	-0.166	-0.166	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.044	-0.011	24.442	-0.006	-0.006	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.063	0.007	24.435	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.070	-0.044	26.443	-0.005	-0.005	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.035	0.025	28.366	-0.003	-0.003	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.097	0.036	27.817	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.021	-0.014	29.982	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.827	-0.917	31.789	0.034	0.034	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.032	0.019	24.523	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.033	0.010	29.262	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.043	0.000	31.084	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	0.009	-0.008	28.761	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.012	0.000	28.180	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.017	0.006	29.418	-0.006	-0.006	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.888	0.963	32.536	-0.018	-0.018	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.031	-0.025	28.420	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.045	-0.019	29.301	-0.005	-0.005	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.020	0.003	22.028	-0.008	-0.008	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.860	-0.908	26.746	-0.084	-0.084	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.032	-0.007	27.894	0.004	0.004	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.002	0.008	23.778	-0.007	-0.007	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.030	-0.009	27.705	0.008	0.008	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.035	0.002	27.563	0.006	0.006	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.855	-0.926	27.393	-0.050	-0.050	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.008	0.013	24.150	0.001	0.001	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.027	-0.016	22.964	-0.004	-0.004	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.810	-0.884	22.984	-0.024	-0.024	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.027	-0.014	20.074	-0.007	-0.007	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.044	-0.023	17.680	-0.018	-0.018	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.037	0.030	18.480	0.016	0.016	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.010	-0.019	16.415	0.022	0.022	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.020	0.015	12.217	0.015	0.015	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.052	-0.028	14.747	0.048	0.048	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.016	-0.016	17.232	0.034	0.034	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.039	-0.012	8.991	-0.034	-0.034	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.041	-0.041	11.170	0.064	0.064	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.001	0.021	13.676	0.042	0.042	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.014	-0.002	14.354	0.012	0.012	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.056	0.059	17.949	-0.030	-0.030	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.072	0.027	20.173	0.006	0.006	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.002	-0.009	21.302	0.000	0.000	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.807	-0.887	21.003	0.106	0.106	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.026	0.006	14.514	0.017	0.017	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.064	-0.040	19.628	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.026	0.034	22.692	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.026	-0.018	19.006	0.014	0.014	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.006	-0.005	20.259	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.833	0.916	21.622	-0.048	-0.048	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.864	-0.956	23.584	0.088	0.088	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.041	-0.009	18.229	0.003	0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.046	-0.015	22.830	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.086	-0.037	25.574	-0.010	-0.010	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.029	-0.014	25.561	-0.009	-0.009	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.001	0.020	24.507	0.003	0.003	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.001	-0.005	17.589	0.019	0.019	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.084	-0.046	21.171	0.015	0.015	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.015	0.007	22.323	0.013	0.013	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.904	0.976	17.368	-0.201	-0.201	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.010	-0.006	14.214	-0.034	-0.034	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.015	0.007	12.258	0.082	0.082	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.022	-0.018	7.087	-0.085	-0.085	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.030	-0.006	10.440	-0.125	-0.125	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.021	0.005	12.998	-0.027	-0.027	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.008	-0.010	15.805	0.049	0.049	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.011	-0.008	18.481	0.004	0.004	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.014	-0.013	17.885	-0.002	-0.002	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.814	-0.898	15.019	-0.231	-0.231	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.749	-0.828	17.618	-0.137	-0.137	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.797	-0.892	18.314	-0.244	-0.244	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.036	-0.020	12.067	-0.055	-0.055	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.000	0.001	15.937	0.045	0.045	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.050	-0.001	15.300	-0.050	-0.050	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.018	0.009	14.646	-0.041	-0.041	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.727	-0.792	13.719	-0.454	-0.454	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.018	0.007	9.919	-0.151	-0.151	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.042	0.017	9.670	-0.115	-0.115	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.831	0.923	10.573	0.514	0.514	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.030	-0.041	6.795	-0.390	-0.390	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.056	-0.024	5.802	-0.591	-0.591	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.059	-0.031	6.890	0.262	0.262	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.023	0.002	8.780	0.055	0.055	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.030	-0.011	9.433	0.104	0.104	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.028	-0.009	12.596	-0.075	-0.075	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.062	-0.047	14.617	0.045	0.045	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.819	-0.884	18.304	-0.310	-0.310	0.000	0.000	0.000	0.000
307	B	502	HOH	0	-0.012	-0.018	46.214	0.001	0.001	0.000	0.000	0.000	0.000
308	B	503	HOH	0	0.011	-0.003	38.479	0.001	0.001	0.000	0.000	0.000	0.000
309	B	504	HOH	0	-0.054	-0.048	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
310	B	505	HOH	0	-0.002	-0.011	23.511	0.004	0.004	0.000	0.000	0.000	0.000
311	B	506	HOH	0	-0.015	-0.017	18.458	-0.022	-0.022	0.000	0.000	0.000	0.000
312	B	508	HOH	0	-0.020	-0.029	33.163	-0.002	-0.002	0.000	0.000	0.000	0.000
313	B	509	HOH	0	-0.038	-0.036	23.858	0.007	0.007	0.000	0.000	0.000	0.000
314	B	510	HOH	0	-0.044	-0.037	21.575	0.007	0.007	0.000	0.000	0.000	0.000
315	B	511	HOH	0	-0.039	-0.033	30.810	0.000	0.000	0.000	0.000	0.000	0.000
316	B	514	HOH	0	-0.023	-0.029	31.436	0.004	0.004	0.000	0.000	0.000	0.000
317	B	516	HOH	0	0.027	0.009	43.723	0.000	0.000	0.000	0.000	0.000	0.000
318	B	517	HOH	0	0.031	0.019	50.243	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	518	HOH	0	0.003	0.000	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
320	B	519	HOH	0	-0.009	-0.024	28.924	0.003	0.003	0.000	0.000	0.000	0.000
321	B	520	HOH	0	-0.029	-0.026	41.656	0.002	0.002	0.000	0.000	0.000	0.000
322	B	521	HOH	0	-0.025	-0.044	16.650	-0.018	-0.018	0.000	0.000	0.000	0.000
323	B	522	HOH	0	-0.006	-0.009	17.896	0.015	0.015	0.000	0.000	0.000	0.000
324	B	523	HOH	0	-0.023	-0.023	42.059	0.000	0.000	0.000	0.000	0.000	0.000
325	B	524	HOH	0	-0.069	-0.043	23.730	0.003	0.003	0.000	0.000	0.000	0.000
326	B	525	HOH	0	-0.029	-0.024	35.464	0.003	0.003	0.000	0.000	0.000	0.000
327	B	528	HOH	0	-0.005	-0.010	41.836	0.000	0.000	0.000	0.000	0.000	0.000
328	B	529	HOH	0	-0.003	-0.005	15.413	-0.011	-0.011	0.000	0.000	0.000	0.000
329	B	530	HOH	0	-0.029	-0.026	42.458	0.001	0.001	0.000	0.000	0.000	0.000
330	B	531	HOH	0	0.030	0.016	34.823	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	534	HOH	0	-0.019	-0.002	11.735	-0.057	-0.057	0.000	0.000	0.000	0.000
332	B	536	HOH	0	-0.040	-0.039	40.831	0.000	0.000	0.000	0.000	0.000	0.000
333	B	537	HOH	0	-0.005	-0.001	15.990	0.022	0.022	0.000	0.000	0.000	0.000
334	B	538	HOH	0	-0.005	-0.015	20.350	0.015	0.015	0.000	0.000	0.000	0.000
335	B	539	HOH	0	-0.017	-0.025	16.027	-0.028	-0.028	0.000	0.000	0.000	0.000
336	B	540	HOH	0	0.038	0.020	19.414	-0.007	-0.007	0.000	0.000	0.000	0.000
337	B	541	HOH	0	-0.002	-0.005	13.745	-0.044	-0.044	0.000	0.000	0.000	0.000
338	B	542	HOH	0	-0.025	-0.023	53.530	-0.001	-0.001	0.000	0.000	0.000	0.000
339	B	543	HOH	0	-0.043	-0.040	41.289	0.000	0.000	0.000	0.000	0.000	0.000
340	B	544	HOH	0	-0.006	-0.010	25.235	-0.005	-0.005	0.000	0.000	0.000	0.000
341	B	547	HOH	0	-0.011	-0.022	25.316	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	548	HOH	0	-0.012	-0.014	18.376	0.013	0.013	0.000	0.000	0.000	0.000
343	B	549	HOH	0	-0.021	-0.026	45.492	0.000	0.000	0.000	0.000	0.000	0.000
344	B	551	HOH	0	-0.020	-0.020	23.733	0.005	0.005	0.000	0.000	0.000	0.000

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