FMO DATABASE

FMODB ID: N35ZQ

Calculation Name: 7MHK-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHK

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-04

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	368
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4560520.409804
FMO2-HF: Nuclear repulsion	4433739.828402
FMO2-HF: Total energy	-126780.581402
FMO2-MP2: Total energy	-127136.504875

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.
-5.66	-1.884	0.512	-2.035	-2.253	-0.009

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 : -0.018 / q_NPA : -0.007

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	0.012	-0.001	3.790	-2.238	-0.373	-0.013	-0.987	-0.866	0.004
4	A	4	ARG	1	0.926	0.959	6.636	1.575	1.575	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.807	0.894	9.811	0.461	0.461	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.011	0.005	8.691	0.077	0.077	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.024	13.279	0.088	0.088	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.003	15.829	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.002	16.434	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.031	-0.001	19.036	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.023	0.030	22.362	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.803	0.878	23.211	0.375	0.375	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.020	0.015	25.544	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.811	-0.871	24.393	-0.333	-0.333	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.095	-0.047	28.641	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	0.009	0.004	30.999	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.020	30.712	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.001	33.599	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.014	37.255	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.013	-0.012	39.609	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.042	0.021	42.336	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	0.003	45.466	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.035	0.037	48.421	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.024	-0.024	49.317	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.006	44.234	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.011	-0.023	41.120	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.059	-0.025	38.840	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.027	-0.017	35.098	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.001	37.111	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.017	-0.009	31.654	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.021	-0.018	35.459	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.007	-0.005	32.452	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.884	36.484	-0.151	-0.151	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.814	-0.884	38.998	-0.119	-0.119	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.014	-0.011	40.615	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.004	39.238	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.013	0.015	37.135	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.018	0.004	38.091	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.028	0.017	37.728	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.872	0.918	40.382	0.102	0.102	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.048	-0.024	39.512	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.026	0.010	43.128	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.027	44.731	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.062	-0.015	47.097	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.034	0.001	48.134	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.014	48.029	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.900	-0.960	49.053	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.817	-0.886	50.501	-0.073	-0.073	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.025	-0.011	43.876	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.013	0.017	47.902	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.066	-0.036	50.179	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.044	47.864	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.019	0.001	51.174	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.040	45.598	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.899	-0.945	50.910	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.843	-0.914	53.427	-0.062	-0.062	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.090	-0.055	51.403	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.020	49.709	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.044	0.031	52.981	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.843	0.928	56.263	0.066	0.066	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.842	0.941	51.805	0.079	0.079	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.040	0.013	54.661	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.033	0.015	51.930	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.024	0.008	51.462	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.028	-0.009	52.694	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.004	46.935	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	-0.009	46.644	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.036	0.020	41.792	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.014	-0.012	41.878	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.037	0.015	38.546	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.018	0.005	37.837	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.022	38.497	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.005	41.235	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.013	0.017	43.051	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.017	0.017	40.859	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.968	45.439	0.090	0.090	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.015	46.657	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.037	-0.027	48.971	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	0.002	49.737	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.045	-0.005	48.145	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.011	0.014	47.177	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.015	0.018	46.175	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.009	0.017	40.931	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.009	0.001	41.775	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.018	-0.017	40.852	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.003	38.140	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.019	41.520	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.880	0.933	41.790	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.019	43.341	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.811	0.905	44.042	0.107	0.107	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.007	-0.018	42.797	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.854	-0.941	46.034	-0.104	-0.104	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.017	42.520	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	-0.008	40.644	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.027	-0.022	34.482	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	-0.007	36.863	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.903	0.968	30.652	0.219	0.219	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.023	0.026	31.826	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.018	0.006	28.359	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.932	0.946	28.744	0.240	0.240	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.042	28.792	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.945	0.970	27.102	0.259	0.259	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.032	-0.016	30.729	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.012	-0.001	27.477	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.832	0.907	30.755	0.139	0.139	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.011	25.840	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.010	27.604	0.019	0.019	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.004	-0.004	26.945	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.001	24.104	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.005	0.008	22.193	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.035	-0.026	17.914	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.017	-0.007	20.955	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.041	0.022	19.286	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	0.007	21.581	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.012	0.009	23.970	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.019	0.026	26.104	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	-0.005	28.463	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	-0.005	30.679	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	0.004	34.707	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.011	0.007	35.464	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.053	-0.010	32.881	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.024	27.604	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.013	28.263	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	0.000	24.143	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.004	19.796	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.022	19.699	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.011	0.015	16.423	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.026	0.012	19.274	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.046	0.014	21.000	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.026	22.643	0.023	0.023	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.830	23.209	0.199	0.199	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.037	0.010	26.845	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.060	-0.003	29.737	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.027	-0.001	31.179	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.007	0.009	31.143	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.016	0.000	26.801	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.872	0.927	25.799	0.173	0.173	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.014	25.578	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.018	-0.016	26.568	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.031	-0.014	28.300	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.079	0.054	31.548	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.043	0.021	34.578	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.045	0.017	37.383	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.023	-0.012	32.493	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.048	-0.001	33.878	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.043	0.001	35.435	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.040	-0.018	29.985	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.006	28.590	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.031	-0.024	26.066	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.035	21.955	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	-0.002	20.908	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.012	20.121	0.034	0.034	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.935	-0.958	20.125	-0.383	-0.383	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.016	-0.024	20.121	0.038	0.038	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.801	-0.888	21.201	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.021	0.000	24.368	0.029	0.029	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.017	-0.012	24.711	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.023	25.459	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.036	0.007	26.441	-0.020	-0.020	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.015	26.506	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.021	28.433	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.040	0.042	30.326	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.019	31.554	0.007	0.007	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.794	0.894	33.335	0.152	0.152	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.004	-0.003	36.017	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.889	-0.919	34.389	-0.147	-0.147	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.018	0.012	36.091	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	0.007	37.687	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.034	-0.024	36.242	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.017	34.517	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	-0.004	31.120	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.032	-0.029	30.563	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.018	32.234	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.018	-0.011	33.741	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.070	-0.031	34.569	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.838	33.006	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.015	31.705	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.869	-0.919	35.271	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.009	37.650	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.031	-0.039	37.994	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.023	0.001	36.848	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.004	30.668	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.065	0.026	34.839	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.050	-0.028	36.642	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	-0.001	35.081	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.036	0.015	40.335	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.691	-0.811	41.602	-0.107	-0.107	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.884	0.937	42.962	0.075	0.075	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.007	0.021	42.305	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.026	44.713	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.036	0.015	44.211	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.031	41.303	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.005	-0.003	39.886	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.000	0.004	35.296	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.004	0.004	36.768	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	-0.001	33.178	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.785	-0.864	28.721	-0.159	-0.159	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.006	-0.020	29.398	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.012	0.009	23.100	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.005	22.427	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.038	-0.025	21.990	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.028	0.007	20.567	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.003	0.002	18.313	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	0.019	17.042	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.006	16.682	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.025	0.020	14.826	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.037	-0.018	12.172	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.001	11.870	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	0.002	-0.023	12.242	0.061	0.061	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.031	0.021	8.567	0.051	0.051	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	-0.003	7.383	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.002	8.062	0.261	0.261	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.038	-0.017	5.424	0.239	0.239	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.037	2.729	-3.064	-1.137	0.526	-1.045	-1.408	-0.013
215	A	215	GLY	0	-0.002	0.011	4.567	0.930	0.914	-0.001	-0.003	0.021	0.000
216	A	216	ASP	-1	-0.879	-0.952	7.405	0.487	0.487	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.963	0.961	10.075	-1.004	-1.004	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.069	-0.032	13.053	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.007	12.510	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.013	0.009	14.265	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.052	-0.024	17.907	0.018	0.018	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.953	0.976	21.676	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.045	-0.020	24.422	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.050	-0.008	24.818	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.056	-0.029	26.358	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.026	-0.035	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.094	0.021	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.032	-0.009	30.284	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.847	-0.900	31.903	0.005	0.005	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.035	-0.013	24.380	0.001	0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	0.008	29.522	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.001	31.014	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.034	-0.006	29.166	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.014	0.000	27.985	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.021	-0.001	29.331	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.971	32.538	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.022	-0.015	28.642	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.009	0.001	29.369	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.003	-0.009	22.699	-0.014	-0.014	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.850	-0.877	26.824	-0.107	-0.107	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.036	0.009	27.823	0.003	0.003	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.009	-0.013	23.748	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.033	-0.001	27.770	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.015	-0.022	27.520	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.859	-0.924	27.405	-0.110	-0.110	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	-0.008	23.890	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.037	-0.018	22.762	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.803	-0.862	22.983	-0.091	-0.091	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.016	19.601	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	17.618	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.048	0.038	18.451	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.007	-0.019	16.379	0.024	0.024	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.008	12.165	0.003	0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.035	14.986	0.051	0.051	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.018	-0.013	17.657	0.040	0.040	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.010	9.333	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.042	11.320	0.075	0.075	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.003	0.019	13.786	0.062	0.062	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.000	14.666	0.018	0.018	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.031	0.038	18.182	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.074	0.031	20.500	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.010	21.559	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.760	-0.838	21.303	0.080	0.080	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.009	14.699	0.023	0.023	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.068	-0.037	19.850	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.006	0.011	22.939	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.009	19.410	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.010	0.004	20.298	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.965	0.989	21.685	-0.031	-0.031	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.854	-0.931	23.814	0.064	0.064	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.006	18.356	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.054	-0.019	23.020	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.116	-0.056	25.745	-0.010	-0.010	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.088	-0.062	25.804	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.021	24.719	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.024	-0.018	16.821	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.035	-0.022	21.420	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.010	0.009	22.587	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.905	0.982	14.637	-0.401	-0.401	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.017	14.803	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.000	0.008	12.250	0.079	0.079	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.005	6.868	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	-0.004	10.222	-0.145	-0.145	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.001	12.739	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.046	0.010	15.552	0.053	0.053	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.038	-0.013	18.498	0.013	0.013	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.015	0.009	17.710	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.748	-0.838	15.438	-0.359	-0.359	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.816	17.659	-0.216	-0.216	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.761	-0.825	17.880	-0.360	-0.360	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.020	-0.005	11.950	-0.069	-0.069	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.004	0.007	15.716	0.055	0.055	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.057	0.003	15.187	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.015	14.679	-0.047	-0.047	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.723	-0.798	13.643	-0.637	-0.637	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.018	0.014	9.760	-0.192	-0.192	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.050	0.030	9.566	-0.188	-0.188	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.869	0.947	10.568	0.588	0.588	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.030	6.681	-0.472	-0.472	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.075	-0.042	5.562	-0.656	-0.656	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.059	-0.038	6.632	0.227	0.227	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.014	8.817	0.049	0.049	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.028	-0.013	9.256	0.202	0.202	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.036	-0.019	12.597	-0.075	-0.075	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.043	-0.032	14.903	0.049	0.049	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.809	-0.858	18.495	-0.375	-0.375	0.000	0.000	0.000	0.000
307	A	601	HOH	0	-0.034	-0.041	21.189	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	602	HOH	0	0.028	0.015	39.239	0.001	0.001	0.000	0.000	0.000	0.000
309	A	603	HOH	0	-0.024	-0.040	22.744	0.009	0.009	0.000	0.000	0.000	0.000
310	A	604	HOH	0	-0.055	-0.047	27.252	0.007	0.007	0.000	0.000	0.000	0.000
311	A	605	HOH	0	-0.027	-0.025	53.994	0.001	0.001	0.000	0.000	0.000	0.000
312	A	608	HOH	0	-0.017	-0.016	35.436	0.003	0.003	0.000	0.000	0.000	0.000
313	A	610	HOH	0	-0.004	-0.006	40.309	0.001	0.001	0.000	0.000	0.000	0.000
314	A	611	HOH	0	-0.008	-0.005	28.394	0.007	0.007	0.000	0.000	0.000	0.000
315	A	612	HOH	0	-0.017	-0.010	46.769	0.000	0.000	0.000	0.000	0.000	0.000
316	A	613	HOH	0	-0.017	-0.027	15.993	-0.030	-0.030	0.000	0.000	0.000	0.000
317	A	614	HOH	0	-0.046	-0.028	27.256	0.001	0.001	0.000	0.000	0.000	0.000
318	A	615	HOH	0	-0.026	-0.018	54.778	0.001	0.001	0.000	0.000	0.000	0.000
319	A	616	HOH	0	-0.032	-0.031	24.645	0.007	0.007	0.000	0.000	0.000	0.000
320	A	618	HOH	0	-0.046	-0.040	48.521	0.002	0.002	0.000	0.000	0.000	0.000
321	A	619	HOH	0	-0.013	-0.031	31.989	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	620	HOH	0	-0.029	-0.039	42.004	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	621	HOH	0	-0.050	-0.044	29.525	0.000	0.000	0.000	0.000	0.000	0.000
324	A	622	HOH	0	-0.013	-0.015	18.523	-0.028	-0.028	0.000	0.000	0.000	0.000
325	A	623	HOH	0	-0.002	-0.023	29.373	0.004	0.004	0.000	0.000	0.000	0.000
326	A	624	HOH	0	-0.017	-0.028	20.341	0.009	0.009	0.000	0.000	0.000	0.000
327	A	625	HOH	0	-0.038	-0.027	21.525	0.009	0.009	0.000	0.000	0.000	0.000
328	A	626	HOH	0	0.011	-0.002	24.815	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	627	HOH	0	-0.018	-0.027	33.325	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	628	HOH	0	-0.040	-0.033	21.264	0.006	0.006	0.000	0.000	0.000	0.000
331	A	629	HOH	0	-0.002	-0.005	25.298	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	630	HOH	0	-0.013	-0.011	11.805	-0.077	-0.077	0.000	0.000	0.000	0.000
333	A	631	HOH	0	-0.012	-0.007	13.809	-0.058	-0.058	0.000	0.000	0.000	0.000
334	A	632	HOH	0	-0.016	-0.031	16.448	-0.023	-0.023	0.000	0.000	0.000	0.000
335	A	633	HOH	0	-0.005	-0.003	41.221	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	634	HOH	0	-0.013	-0.011	18.070	0.017	0.017	0.000	0.000	0.000	0.000
337	A	636	HOH	0	-0.002	-0.002	29.275	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	637	HOH	0	0.011	0.001	16.802	0.010	0.010	0.000	0.000	0.000	0.000
339	A	639	HOH	0	0.004	-0.004	29.814	0.002	0.002	0.000	0.000	0.000	0.000
340	A	640	HOH	0	-0.016	-0.019	44.314	0.001	0.001	0.000	0.000	0.000	0.000
341	A	641	HOH	0	-0.017	-0.022	21.823	0.017	0.017	0.000	0.000	0.000	0.000
342	A	642	HOH	0	0.032	0.019	34.741	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	643	HOH	0	0.014	-0.004	39.127	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	644	HOH	0	0.002	0.000	13.465	-0.035	-0.035	0.000	0.000	0.000	0.000
345	A	645	HOH	0	0.025	0.019	30.262	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	646	HOH	0	-0.026	-0.028	23.309	0.005	0.005	0.000	0.000	0.000	0.000
347	A	647	HOH	0	-0.060	-0.050	27.969	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	649	HOH	0	-0.018	-0.016	33.204	0.000	0.000	0.000	0.000	0.000	0.000
349	A	650	HOH	0	-0.006	-0.005	11.530	-0.045	-0.045	0.000	0.000	0.000	0.000
350	A	651	HOH	0	0.003	-0.001	19.384	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	652	HOH	0	-0.007	-0.008	52.061	0.000	0.000	0.000	0.000	0.000	0.000
352	A	654	HOH	0	0.002	-0.006	39.253	0.000	0.000	0.000	0.000	0.000	0.000
353	A	655	HOH	0	-0.022	-0.019	31.877	0.003	0.003	0.000	0.000	0.000	0.000
354	A	656	HOH	0	-0.024	-0.018	34.591	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	657	HOH	0	-0.012	-0.020	20.488	0.019	0.019	0.000	0.000	0.000	0.000
356	A	659	HOH	0	-0.026	-0.028	18.886	-0.021	-0.021	0.000	0.000	0.000	0.000
357	A	661	HOH	0	-0.014	-0.014	8.613	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	662	HOH	0	0.034	0.019	22.474	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	664	HOH	0	-0.005	-0.008	25.858	0.000	0.000	0.000	0.000	0.000	0.000
360	A	666	HOH	0	0.000	0.003	41.939	0.003	0.003	0.000	0.000	0.000	0.000
361	A	668	HOH	0	0.005	-0.003	18.037	0.018	0.018	0.000	0.000	0.000	0.000
362	A	669	HOH	0	-0.040	-0.030	17.933	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	670	HOH	0	0.003	0.003	22.437	0.006	0.006	0.000	0.000	0.000	0.000
364	A	671	HOH	0	0.009	0.006	27.099	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	672	HOH	0	0.004	0.003	40.693	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	673	HOH	0	-0.025	-0.025	21.612	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	674	HOH	0	0.045	0.028	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	675	HOH	0	-0.027	-0.021	44.004	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 )