FMO DATABASE

FMODB ID: JMJ49

Calculation Name: 7MHG-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MHG

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	359
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4511693.740362
FMO2-HF: Nuclear repulsion	4385597.925247
FMO2-HF: Total energy	-126095.815114
FMO2-MP2: Total energy	-126450.086046

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.
-6.931	-2.51	0.553	-2.436	-2.538	-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 : -0.009 / 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	0.008	-0.004	3.782	-2.864	-0.749	-0.007	-1.156	-0.952	0.005
4	A	4	ARG	1	0.942	0.960	6.401	1.594	1.594	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.860	0.933	9.677	0.498	0.498	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	-0.002	8.670	0.050	0.050	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.017	0.017	13.469	0.070	0.070	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.006	-0.004	15.682	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.004	-0.007	16.272	0.036	0.036	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.026	-0.022	18.760	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.029	22.216	0.034	0.034	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.826	0.903	23.033	0.354	0.354	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.017	25.154	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.818	-0.880	24.201	-0.315	-0.315	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.055	-0.015	28.281	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.037	-0.018	30.210	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.014	30.503	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.005	33.378	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.016	-0.007	37.005	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	-0.003	39.386	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.008	-0.008	42.181	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.047	-0.014	45.260	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.007	0.012	48.194	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.003	-0.016	49.290	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	0.001	44.250	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.009	0.002	40.918	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.032	-0.007	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.027	34.837	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.007	36.878	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.003	0.000	31.346	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.018	35.105	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.008	0.002	31.989	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.778	-0.867	36.053	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.873	-0.927	38.610	-0.112	-0.112	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.001	0.000	40.210	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.008	38.810	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.024	36.999	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.007	-0.005	37.909	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.040	0.023	37.752	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.873	0.916	40.381	0.100	0.100	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.059	-0.046	39.789	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.027	0.011	43.150	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.053	-0.034	44.732	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.090	-0.034	46.987	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.001	-0.020	48.093	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.020	47.809	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.932	-0.962	48.793	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.785	-0.867	50.464	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.010	43.640	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.007	0.022	47.897	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.101	-0.068	50.071	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.025	0.042	47.928	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.008	-0.014	51.129	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.028	-0.027	45.638	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.793	-0.879	50.851	-0.079	-0.079	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.861	-0.928	53.290	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.038	51.310	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.020	-0.012	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.020	52.983	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.858	0.938	56.032	0.060	0.060	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.880	0.966	51.243	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.005	0.000	54.373	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.038	0.021	51.275	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.037	0.032	50.914	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.012	52.212	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.016	46.760	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.001	0.014	47.027	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.017	41.515	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.021	41.523	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.034	38.174	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.012	37.577	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.014	-0.017	38.302	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.019	-0.001	41.461	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.031	0.030	42.761	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.013	40.608	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.972	45.247	0.085	0.085	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.020	0.011	46.275	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.032	48.549	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.014	-0.006	49.218	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	0.000	47.827	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.007	0.016	47.009	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.016	0.005	46.077	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.034	0.028	41.345	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.042	-0.020	41.704	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.017	0.009	40.749	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.002	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.028	-0.011	41.623	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.902	0.955	41.557	0.109	0.109	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.018	42.979	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.865	0.939	43.655	0.097	0.097	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	-0.003	42.382	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.899	-0.955	45.642	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.040	-0.018	41.959	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.002	40.107	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.002	0.011	34.009	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	-0.004	36.643	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.860	0.921	31.516	0.177	0.177	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	0.007	31.503	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	-0.001	28.059	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.916	28.088	0.236	0.236	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.045	-0.052	28.599	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.947	0.971	28.012	0.230	0.230	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.015	30.454	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.006	27.410	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.897	30.835	0.140	0.140	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.018	25.917	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.042	0.007	27.538	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.007	-0.008	26.874	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.018	23.953	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.057	-0.020	20.427	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.030	-0.040	17.905	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.006	-0.003	20.963	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.015	19.331	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.010	0.010	21.609	0.033	0.033	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.012	24.011	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.035	25.984	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.039	-0.010	28.408	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.047	0.017	30.690	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.031	0.025	34.656	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.014	0.014	35.293	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.016	32.898	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.005	-0.023	27.600	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.059	-0.016	28.225	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	-0.001	24.094	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.024	-0.011	19.673	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.012	0.017	19.750	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.025	0.013	16.505	0.032	0.032	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.056	-0.010	19.431	0.025	0.025	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.009	21.177	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.011	0.022	22.824	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.697	0.806	22.955	0.209	0.209	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.015	26.789	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.012	29.696	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.028	-0.003	31.155	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.014	-0.006	31.101	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.004	26.774	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.897	0.939	25.633	0.202	0.202	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.005	0.000	25.511	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.025	26.544	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.027	-0.019	28.321	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.059	0.045	31.568	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.045	0.017	34.566	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.038	0.014	37.350	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.021	-0.017	32.503	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.040	0.004	33.880	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.058	0.011	35.437	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.048	-0.017	30.022	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.013	28.488	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.023	26.042	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.034	21.754	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.011	20.778	-0.061	-0.061	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.015	19.992	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.954	19.916	-0.390	-0.390	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.044	0.011	19.762	0.042	0.042	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.798	-0.878	20.983	-0.275	-0.275	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.045	-0.020	24.081	0.030	0.030	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.001	0.002	24.470	-0.027	-0.027	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.018	-0.013	25.298	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.042	0.008	26.434	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.015	26.573	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.016	28.497	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.038	0.039	30.347	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.011	31.661	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.007	0.001	33.436	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.007	0.003	36.019	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.862	-0.910	34.342	-0.145	-0.145	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.024	-0.007	36.150	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.002	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.028	36.140	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.024	34.561	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.037	0.001	30.943	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.030	30.526	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.033	0.013	32.279	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.003	33.829	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	0.001	34.622	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.835	33.014	-0.160	-0.160	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.009	31.947	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.937	-0.933	35.386	-0.126	-0.126	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.003	0.004	37.572	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.028	-0.027	38.143	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.005	36.809	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.060	-0.008	30.767	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.014	-0.006	34.802	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.049	-0.026	36.569	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	0.001	35.061	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.024	40.120	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.704	-0.774	41.696	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.887	0.947	42.956	0.074	0.074	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.016	-0.001	44.240	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.004	-0.011	44.847	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.007	-0.001	44.177	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.005	41.055	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.003	0.005	39.976	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.007	34.987	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.007	0.004	36.466	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.006	-0.015	32.722	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.811	-0.879	28.355	-0.168	-0.168	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.038	29.199	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.030	-0.015	23.000	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	-0.003	22.258	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.009	-0.028	21.724	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.030	0.007	20.373	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.012	0.010	18.087	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.006	0.020	16.800	-0.042	-0.042	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.005	16.697	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.014	14.742	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.017	12.124	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.005	11.920	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.032	12.266	0.053	0.053	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.027	0.015	8.383	0.036	0.036	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.006	-0.010	7.483	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.010	7.931	0.207	0.207	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.055	-0.018	5.453	0.241	0.241	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.046	-0.037	2.917	-3.824	-1.522	0.561	-1.271	-1.592	-0.013
215	A	215	GLY	0	-0.002	0.012	4.422	0.828	0.832	-0.001	-0.009	0.006	0.000
216	A	216	ASP	-1	-0.814	-0.890	6.958	0.416	0.416	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.963	0.957	9.519	-0.651	-0.651	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.027	-0.017	12.486	-0.063	-0.063	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.025	0.015	12.394	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.023	14.090	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.007	-0.001	17.781	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.928	0.960	21.520	-0.164	-0.164	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.027	0.002	24.185	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	-0.002	24.412	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.035	-0.037	26.106	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.023	0.011	28.702	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.093	0.043	27.529	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.005	30.312	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.878	31.031	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.018	24.642	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.019	-0.004	29.380	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.016	0.004	31.139	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.015	-0.002	28.871	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.005	-0.002	28.196	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.001	29.409	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.974	32.473	0.018	0.018	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.034	-0.028	28.346	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.004	29.281	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.013	-0.004	22.662	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.887	26.732	-0.114	-0.114	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.024	-0.002	27.808	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.023	-0.007	23.540	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.002	27.482	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.011	-0.025	27.248	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.853	-0.918	27.206	-0.117	-0.117	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.003	0.001	23.702	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.013	22.645	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.855	-0.912	22.780	-0.102	-0.102	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.029	-0.007	19.955	-0.013	-0.013	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.021	17.447	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.039	18.183	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.015	16.319	0.021	0.021	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.006	0.010	12.007	0.004	0.004	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.028	14.764	0.047	0.047	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.024	-0.018	17.437	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.018	9.836	0.014	0.014	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.042	11.588	0.071	0.071	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.003	0.014	13.990	0.058	0.058	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.023	0.005	14.667	0.017	0.017	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.042	0.041	18.196	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.027	20.189	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.006	-0.014	21.580	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.743	-0.825	21.343	0.050	0.050	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.009	14.709	0.020	0.020	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.029	19.909	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.023	0.026	22.922	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.005	-0.008	19.196	0.018	0.018	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.009	0.003	20.197	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.855	0.921	21.586	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.855	-0.909	23.535	0.040	0.040	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	-0.003	18.017	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.044	-0.015	22.660	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.056	-0.026	25.406	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.040	25.363	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.028	0.027	24.316	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.013	-0.016	16.688	0.018	0.018	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.115	-0.061	21.080	0.026	0.026	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.019	0.014	22.163	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.889	0.968	17.205	-0.152	-0.152	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.022	-0.002	13.540	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.038	-0.002	12.030	0.082	0.082	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.008	6.886	-0.101	-0.101	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.007	0.007	10.101	-0.133	-0.133	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.004	12.589	-0.027	-0.027	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.037	0.001	15.487	0.051	0.051	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.015	18.326	0.014	0.014	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.008	-0.003	17.658	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.799	-0.873	14.639	-0.438	-0.438	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.698	-0.808	17.520	-0.239	-0.239	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.771	-0.870	17.965	-0.300	-0.300	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.033	-0.011	11.771	-0.080	-0.080	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.010	0.019	15.666	0.042	0.042	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.001	15.189	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.033	0.015	14.691	-0.050	-0.050	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.720	-0.791	13.647	-0.656	-0.656	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	0.011	9.750	-0.193	-0.193	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.035	0.019	9.764	-0.174	-0.174	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.857	0.937	10.788	0.596	0.596	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.016	-0.032	7.002	-0.469	-0.469	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.058	-0.032	5.796	-0.658	-0.658	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.076	-0.046	6.803	0.152	0.152	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.010	8.663	0.078	0.078	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.021	9.091	0.179	0.179	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.022	-0.010	12.528	-0.055	-0.055	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.049	-0.035	14.777	0.050	0.050	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.858	-0.910	18.306	-0.347	-0.347	0.000	0.000	0.000	0.000
307	A	501	HOH	0	0.019	0.004	40.346	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	513	HOH	0	0.014	0.001	49.054	0.002	0.002	0.000	0.000	0.000	0.000
309	A	519	HOH	0	-0.004	-0.021	29.166	0.003	0.003	0.000	0.000	0.000	0.000
310	A	520	HOH	0	-0.048	-0.044	37.076	0.003	0.003	0.000	0.000	0.000	0.000
311	A	526	HOH	0	-0.011	-0.018	47.206	0.001	0.001	0.000	0.000	0.000	0.000
312	A	528	HOH	0	-0.016	-0.015	52.155	0.000	0.000	0.000	0.000	0.000	0.000
313	A	536	HOH	0	-0.040	-0.035	53.486	0.001	0.001	0.000	0.000	0.000	0.000
314	A	543	HOH	0	-0.018	-0.021	38.786	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	544	HOH	0	-0.030	-0.025	27.432	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	548	HOH	0	-0.036	-0.042	24.140	0.008	0.008	0.000	0.000	0.000	0.000
317	A	551	HOH	0	-0.029	-0.035	21.287	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	552	HOH	0	0.009	-0.003	17.819	0.010	0.010	0.000	0.000	0.000	0.000
319	A	569	HOH	0	-0.038	-0.037	25.975	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	573	HOH	0	-0.027	-0.025	20.323	0.001	0.001	0.000	0.000	0.000	0.000
321	A	583	HOH	0	-0.021	-0.032	15.925	-0.027	-0.027	0.000	0.000	0.000	0.000
322	A	584	HOH	0	-0.012	-0.014	28.131	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	585	HOH	0	-0.013	-0.017	35.378	0.002	0.002	0.000	0.000	0.000	0.000
324	A	587	HOH	0	-0.064	-0.047	23.687	0.001	0.001	0.000	0.000	0.000	0.000
325	A	588	HOH	0	-0.043	-0.032	28.789	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	593	HOH	0	0.028	0.018	34.938	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	595	HOH	0	-0.016	-0.014	50.504	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	597	HOH	0	0.007	-0.003	55.757	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	601	HOH	0	-0.052	-0.040	51.372	0.001	0.001	0.000	0.000	0.000	0.000
330	A	604	HOH	0	-0.018	-0.027	33.493	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	606	HOH	0	-0.023	-0.016	26.532	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	608	HOH	0	-0.059	-0.048	21.257	0.009	0.009	0.000	0.000	0.000	0.000
333	A	610	HOH	0	-0.003	0.001	37.904	0.002	0.002	0.000	0.000	0.000	0.000
334	A	611	HOH	0	-0.032	-0.030	23.004	0.002	0.002	0.000	0.000	0.000	0.000
335	A	613	HOH	0	-0.036	-0.033	48.457	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	617	HOH	0	-0.034	-0.033	10.913	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	620	HOH	0	-0.014	-0.021	38.807	0.001	0.001	0.000	0.000	0.000	0.000
338	A	621	HOH	0	0.032	0.017	50.783	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	623	HOH	0	-0.022	-0.043	16.240	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	628	HOH	0	-0.021	-0.028	31.756	0.005	0.005	0.000	0.000	0.000	0.000
341	A	631	HOH	0	0.005	-0.007	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	638	HOH	0	-0.006	-0.006	13.838	-0.060	-0.060	0.000	0.000	0.000	0.000
343	A	640	HOH	0	-0.038	-0.033	41.156	0.001	0.001	0.000	0.000	0.000	0.000
344	A	643	HOH	0	-0.050	-0.039	53.403	0.000	0.000	0.000	0.000	0.000	0.000
345	A	648	HOH	0	0.002	-0.005	41.829	0.000	0.000	0.000	0.000	0.000	0.000
346	A	654	HOH	0	-0.004	-0.003	35.610	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	656	HOH	0	-0.018	-0.033	45.628	0.002	0.002	0.000	0.000	0.000	0.000
348	A	661	HOH	0	-0.021	-0.017	51.769	0.000	0.000	0.000	0.000	0.000	0.000
349	A	675	HOH	0	-0.007	-0.010	12.018	-0.062	-0.062	0.000	0.000	0.000	0.000
350	A	681	HOH	0	-0.019	-0.017	43.640	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	690	HOH	0	-0.010	-0.044	43.284	0.001	0.001	0.000	0.000	0.000	0.000
352	A	696	HOH	0	0.038	0.023	55.864	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	700	HOH	0	0.034	0.019	24.965	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	701	HOH	0	0.013	0.005	25.187	-0.006	-0.006	0.000	0.000	0.000	0.000
355	A	703	HOH	0	-0.009	-0.008	11.754	-0.030	-0.030	0.000	0.000	0.000	0.000
356	A	723	HOH	0	0.003	-0.007	33.548	0.001	0.001	0.000	0.000	0.000	0.000
357	A	724	HOH	0	-0.009	-0.006	53.467	0.000	0.000	0.000	0.000	0.000	0.000
358	A	725	HOH	0	0.009	0.001	18.008	0.018	0.018	0.000	0.000	0.000	0.000
359	A	785	HOH	0	0.001	-0.003	55.075	-0.001	-0.001	0.000	0.000	0.000	0.000

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