FMO DATABASE

FMODB ID: YQ3L2

Calculation Name: 7MBG-B-Xray89

Preferred Name:
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Target Type:
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Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7MBG

Chain ID: B

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2021-05-07

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	343
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4411418.402923
FMO2-HF: Nuclear repulsion	4287746.417531
FMO2-HF: Total energy	-123671.985392
FMO2-MP2: Total energy	-124019.836862

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.
-4.05	-0.52	0.059	-1.878	-1.711	0.003

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 : 0.001 / 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	B	3	PHE	0	-0.001	-0.010	3.765	-1.789	0.564	-0.026	-1.323	-1.004	0.007
4	B	4	ARG	1	0.913	0.944	6.742	2.388	2.388	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.880	0.949	9.970	0.888	0.888	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.031	-0.009	8.453	0.085	0.085	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.002	0.008	13.446	0.110	0.110	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.007	-0.007	15.499	-0.110	-0.110	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.000	-0.011	16.152	0.032	0.032	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.016	-0.019	18.688	0.031	0.031	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.022	0.023	22.067	0.048	0.048	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.892	0.941	22.114	0.480	0.480	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.052	0.033	25.126	0.035	0.035	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.793	-0.867	23.927	-0.449	-0.449	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.064	-0.017	28.133	0.024	0.024	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.022	-0.010	30.060	0.024	0.024	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.067	0.011	30.114	0.010	0.010	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.001	0.002	32.995	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.014	0.009	36.610	-0.008	-0.008	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.031	-0.014	38.918	0.009	0.009	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.028	0.011	41.713	-0.006	-0.006	0.000	0.000	0.000	0.000
22	B	22	CYM	-1	-0.708	-0.755	44.689	-0.121	-0.121	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.016	0.011	47.735	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.031	-0.029	48.092	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.026	0.002	43.133	-0.003	-0.003	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.015	-0.023	40.331	0.004	0.004	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.046	-0.021	38.293	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.032	-0.024	34.461	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.034	0.013	36.496	0.007	0.007	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.006	-0.009	31.114	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.030	-0.030	34.900	0.010	0.010	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.013	0.010	31.979	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.782	-0.881	36.066	-0.176	-0.176	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.797	-0.875	38.583	-0.145	-0.145	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.028	-0.018	40.136	0.010	0.010	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.005	0.003	38.470	-0.011	-0.011	0.000	0.000	0.000	0.000
37	B	37	TYR	0	0.011	0.002	36.685	0.013	0.013	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.033	0.013	37.567	-0.008	-0.008	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.048	0.030	37.458	0.008	0.008	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.810	0.891	40.057	0.143	0.143	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.063	-0.045	39.640	0.012	0.012	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.010	0.007	42.763	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.079	-0.035	44.628	0.006	0.006	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.045	-0.019	48.108	0.001	0.001	0.000	0.000	0.000	0.000
45	B	45	NME	0	0.053	0.033	51.046	0.004	0.004	0.000	0.000	0.000	0.000
46	B	47	ACE	0	-0.037	-0.035	55.632	0.001	0.001	0.000	0.000	0.000	0.000
47	B	48	ASP	-1	-0.900	-0.960	51.044	-0.115	-0.115	0.000	0.000	0.000	0.000
48	B	49	MET	0	-0.039	-0.030	52.337	0.000	0.000	0.000	0.000	0.000	0.000
49	B	50	LEU	0	0.054	0.033	49.934	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	51	ASN	0	-0.054	-0.034	51.015	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	52	PRO	0	-0.011	0.016	48.461	0.004	0.004	0.000	0.000	0.000	0.000
52	B	53	ASN	0	0.022	0.011	51.543	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	54	TYR	0	0.018	-0.026	45.917	0.002	0.002	0.000	0.000	0.000	0.000
54	B	55	GLU	-1	-0.895	-0.943	50.632	-0.097	-0.097	0.000	0.000	0.000	0.000
55	B	56	ASP	-1	-0.840	-0.920	52.577	-0.088	-0.088	0.000	0.000	0.000	0.000
56	B	57	LEU	0	-0.073	-0.035	51.591	0.002	0.002	0.000	0.000	0.000	0.000
57	B	58	LEU	0	0.016	0.007	49.082	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	59	ILE	0	-0.016	-0.003	52.502	0.000	0.000	0.000	0.000	0.000	0.000
59	B	60	ARG	1	0.840	0.918	55.782	0.093	0.093	0.000	0.000	0.000	0.000
60	B	61	LYS	1	0.632	0.778	49.724	0.121	0.121	0.000	0.000	0.000	0.000
61	B	62	SER	0	0.016	-0.018	54.102	0.001	0.001	0.000	0.000	0.000	0.000
62	B	63	ASN	0	0.031	0.001	51.046	-0.005	-0.005	0.000	0.000	0.000	0.000
63	B	64	HIS	0	0.055	0.031	50.357	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	65	ASN	0	-0.014	0.019	51.628	0.002	0.002	0.000	0.000	0.000	0.000
65	B	66	PHE	0	0.058	0.024	46.300	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	67	LEU	0	-0.010	0.006	46.482	0.001	0.001	0.000	0.000	0.000	0.000
67	B	68	VAL	0	0.033	0.005	41.149	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	69	GLN	0	-0.025	-0.027	40.880	0.007	0.007	0.000	0.000	0.000	0.000
69	B	70	ALA	0	0.036	0.014	38.180	-0.012	-0.012	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.025	0.014	37.266	0.003	0.003	0.000	0.000	0.000	0.000
71	B	72	ASN	0	-0.027	-0.028	38.034	0.003	0.003	0.000	0.000	0.000	0.000
72	B	73	VAL	0	-0.015	0.004	40.987	0.010	0.010	0.000	0.000	0.000	0.000
73	B	74	GLN	0	0.017	0.027	42.184	-0.008	-0.008	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.018	0.002	40.224	0.006	0.006	0.000	0.000	0.000	0.000
75	B	76	ARG	1	0.898	0.945	44.763	0.115	0.115	0.000	0.000	0.000	0.000
76	B	77	VAL	0	0.007	0.011	45.738	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	78	ILE	0	-0.062	-0.042	48.038	0.007	0.007	0.000	0.000	0.000	0.000
78	B	79	GLY	0	-0.010	-0.011	48.999	0.006	0.006	0.000	0.000	0.000	0.000
79	B	80	HIS	1	0.859	0.933	47.586	0.106	0.106	0.000	0.000	0.000	0.000
80	B	81	SER	0	-0.030	-0.007	46.680	0.005	0.005	0.000	0.000	0.000	0.000
81	B	82	MET	0	0.020	0.006	45.499	-0.007	-0.007	0.000	0.000	0.000	0.000
82	B	83	GLN	0	0.033	0.037	40.849	0.007	0.007	0.000	0.000	0.000	0.000
83	B	84	ASN	0	-0.011	0.006	41.603	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	85	CYS	0	-0.060	-0.039	40.678	0.006	0.006	0.000	0.000	0.000	0.000
85	B	86	VAL	0	0.021	0.024	37.780	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	87	LEU	0	-0.045	-0.026	41.053	0.011	0.011	0.000	0.000	0.000	0.000
87	B	88	LYS	1	0.891	0.936	41.269	0.138	0.138	0.000	0.000	0.000	0.000
88	B	89	LEU	0	0.006	-0.005	42.724	0.011	0.011	0.000	0.000	0.000	0.000
89	B	90	LYS	1	0.810	0.903	43.429	0.130	0.130	0.000	0.000	0.000	0.000
90	B	91	VAL	0	-0.005	-0.019	42.106	0.005	0.005	0.000	0.000	0.000	0.000
91	B	92	ASP	-1	-0.881	-0.952	45.348	-0.128	-0.128	0.000	0.000	0.000	0.000
92	B	93	THR	0	-0.041	-0.011	41.889	0.003	0.003	0.000	0.000	0.000	0.000
93	B	94	ALA	0	0.007	-0.010	40.136	-0.005	-0.005	0.000	0.000	0.000	0.000
94	B	95	ASN	0	-0.010	-0.018	33.999	0.004	0.004	0.000	0.000	0.000	0.000
95	B	96	PRO	0	-0.012	0.006	36.463	-0.005	-0.005	0.000	0.000	0.000	0.000
96	B	97	LYS	1	0.912	0.955	31.596	0.251	0.251	0.000	0.000	0.000	0.000
97	B	98	THR	0	0.002	0.007	31.449	-0.021	-0.021	0.000	0.000	0.000	0.000
98	B	99	PRO	0	-0.045	-0.005	28.079	0.004	0.004	0.000	0.000	0.000	0.000
99	B	100	LYS	1	0.870	0.866	27.297	0.286	0.286	0.000	0.000	0.000	0.000
100	B	101	TYR	0	-0.075	-0.049	28.486	-0.029	-0.029	0.000	0.000	0.000	0.000
101	B	102	LYS	1	0.875	0.891	26.824	0.306	0.306	0.000	0.000	0.000	0.000
102	B	103	PHE	0	-0.008	0.000	30.529	-0.018	-0.018	0.000	0.000	0.000	0.000
103	B	104	VAL	0	0.006	0.000	27.557	0.011	0.011	0.000	0.000	0.000	0.000
104	B	105	ARG	1	0.803	0.892	30.819	0.185	0.185	0.000	0.000	0.000	0.000
105	B	106	ILE	0	-0.018	0.000	25.953	0.003	0.003	0.000	0.000	0.000	0.000
106	B	107	GLN	0	0.037	0.007	27.697	0.023	0.023	0.000	0.000	0.000	0.000
107	B	108	PRO	0	0.029	0.003	27.047	-0.025	-0.025	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.029	0.009	24.097	0.011	0.011	0.000	0.000	0.000	0.000
109	B	110	GLN	0	0.009	0.017	22.333	-0.036	-0.036	0.000	0.000	0.000	0.000
110	B	111	THR	0	-0.017	-0.035	18.173	0.025	0.025	0.000	0.000	0.000	0.000
111	B	112	PHE	0	-0.029	-0.007	21.193	0.024	0.024	0.000	0.000	0.000	0.000
112	B	113	SER	0	0.027	0.017	19.293	-0.050	-0.050	0.000	0.000	0.000	0.000
113	B	114	VAL	0	0.007	0.009	21.518	0.054	0.054	0.000	0.000	0.000	0.000
114	B	115	LEU	0	0.003	0.008	23.726	-0.039	-0.039	0.000	0.000	0.000	0.000
115	B	116	ALA	0	0.063	0.042	25.743	0.040	0.040	0.000	0.000	0.000	0.000
116	B	117	CYS	0	-0.072	-0.020	28.031	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	118	TYR	0	0.051	0.019	30.071	0.017	0.017	0.000	0.000	0.000	0.000
118	B	119	ASN	0	-0.008	-0.006	34.146	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	GLY	0	0.016	0.008	35.123	0.006	0.006	0.000	0.000	0.000	0.000
120	B	121	SER	0	-0.024	0.003	31.512	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	122	PRO	0	-0.017	-0.034	27.399	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	123	SER	0	-0.053	-0.023	27.725	0.002	0.002	0.000	0.000	0.000	0.000
123	B	124	GLY	0	0.024	0.008	23.820	-0.016	-0.016	0.000	0.000	0.000	0.000
124	B	125	VAL	0	-0.017	-0.006	19.530	0.029	0.029	0.000	0.000	0.000	0.000
125	B	126	TYR	0	-0.008	0.008	19.583	-0.051	-0.051	0.000	0.000	0.000	0.000
126	B	127	GLN	0	0.038	0.027	16.437	0.079	0.079	0.000	0.000	0.000	0.000
127	B	128	CYS	0	-0.055	-0.016	19.332	0.018	0.018	0.000	0.000	0.000	0.000
128	B	129	ALA	0	0.040	0.018	21.129	-0.012	-0.012	0.000	0.000	0.000	0.000
129	B	130	MET	0	0.007	0.037	22.804	0.025	0.025	0.000	0.000	0.000	0.000
130	B	131	ARG	1	0.709	0.823	22.980	0.325	0.325	0.000	0.000	0.000	0.000
131	B	132	PRO	0	0.071	0.039	26.484	0.010	0.010	0.000	0.000	0.000	0.000
132	B	133	ASN	0	-0.038	0.014	29.582	0.001	0.001	0.000	0.000	0.000	0.000
133	B	134	PHE	0	-0.026	-0.025	30.934	0.009	0.009	0.000	0.000	0.000	0.000
134	B	135	THR	0	-0.049	-0.025	30.929	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	136	ILE	0	0.010	0.005	26.676	-0.014	-0.014	0.000	0.000	0.000	0.000
136	B	137	LYS	1	0.871	0.937	25.093	0.306	0.306	0.000	0.000	0.000	0.000
137	B	138	GLY	0	0.035	0.030	25.230	-0.035	-0.035	0.000	0.000	0.000	0.000
138	B	139	SER	0	-0.002	-0.012	25.936	0.016	0.016	0.000	0.000	0.000	0.000
139	B	140	PHE	0	-0.051	-0.040	27.762	-0.018	-0.018	0.000	0.000	0.000	0.000
140	B	141	LEU	0	0.076	0.052	31.055	0.015	0.015	0.000	0.000	0.000	0.000
141	B	142	ASN	0	0.040	0.011	33.991	-0.003	-0.003	0.000	0.000	0.000	0.000
142	B	143	GLY	0	0.047	0.020	36.619	-0.004	-0.004	0.000	0.000	0.000	0.000
143	B	144	SER	0	-0.006	-0.005	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	145	CYS	0	-0.043	0.000	33.481	-0.010	-0.010	0.000	0.000	0.000	0.000
145	B	146	GLY	0	0.056	0.007	35.107	0.004	0.004	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.057	-0.024	29.617	-0.010	-0.010	0.000	0.000	0.000	0.000
147	B	148	VAL	0	0.000	-0.005	28.140	0.010	0.010	0.000	0.000	0.000	0.000
148	B	149	GLY	0	-0.028	-0.027	25.942	-0.031	-0.031	0.000	0.000	0.000	0.000
149	B	150	PHE	0	-0.046	-0.038	21.639	0.033	0.033	0.000	0.000	0.000	0.000
150	B	151	ASN	0	0.041	0.007	20.931	-0.095	-0.095	0.000	0.000	0.000	0.000
151	B	152	ILE	0	-0.030	-0.009	20.023	0.041	0.041	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.894	-0.942	20.084	-0.414	-0.414	0.000	0.000	0.000	0.000
153	B	154	TYR	0	-0.034	-0.010	20.336	0.037	0.037	0.000	0.000	0.000	0.000
154	B	155	ASP	-1	-0.792	-0.894	21.495	-0.322	-0.322	0.000	0.000	0.000	0.000
155	B	156	CYM	-1	-0.854	-0.836	24.116	-0.260	-0.260	0.000	0.000	0.000	0.000
156	B	157	VAL	0	0.000	0.007	24.497	-0.033	-0.033	0.000	0.000	0.000	0.000
157	B	158	SER	0	-0.018	-0.011	25.239	0.044	0.044	0.000	0.000	0.000	0.000
158	B	159	PHE	0	0.052	0.025	26.380	-0.031	-0.031	0.000	0.000	0.000	0.000
159	B	160	CYS	0	0.011	0.020	26.643	0.008	0.008	0.000	0.000	0.000	0.000
160	B	161	TYR	0	-0.010	0.026	28.451	0.017	0.017	0.000	0.000	0.000	0.000
161	B	162	MET	0	0.023	0.039	30.350	-0.006	-0.006	0.000	0.000	0.000	0.000
162	B	163	HIS	0	0.015	0.009	31.532	0.010	0.010	0.000	0.000	0.000	0.000
163	B	164	HIS	0	-0.011	-0.001	33.344	0.019	0.019	0.000	0.000	0.000	0.000
164	B	165	MET	0	-0.010	-0.001	35.845	0.012	0.012	0.000	0.000	0.000	0.000
165	B	166	GLU	-1	-0.833	-0.904	34.125	-0.245	-0.245	0.000	0.000	0.000	0.000
166	B	167	LEU	0	-0.023	-0.004	35.143	0.015	0.015	0.000	0.000	0.000	0.000
167	B	168	PRO	0	0.030	0.003	36.683	-0.006	-0.006	0.000	0.000	0.000	0.000
168	B	169	THR	0	-0.062	-0.036	34.401	0.001	0.001	0.000	0.000	0.000	0.000
169	B	170	GLY	0	0.045	0.035	33.312	-0.007	-0.007	0.000	0.000	0.000	0.000
170	B	171	VAL	0	-0.046	0.004	29.918	-0.018	-0.018	0.000	0.000	0.000	0.000
171	B	172	HIS	0	-0.055	-0.045	30.215	0.002	0.002	0.000	0.000	0.000	0.000
172	B	173	ALA	0	0.035	0.008	32.031	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	174	GLY	0	0.037	0.000	33.770	0.000	0.000	0.000	0.000	0.000	0.000
174	B	175	THR	0	-0.037	-0.006	34.573	0.008	0.008	0.000	0.000	0.000	0.000
175	B	176	ASP	-1	-0.743	-0.849	32.980	-0.210	-0.210	0.000	0.000	0.000	0.000
176	B	177	LEU	0	-0.015	-0.012	31.521	0.007	0.007	0.000	0.000	0.000	0.000
177	B	178	GLU	-1	-0.925	-0.932	35.064	-0.164	-0.164	0.000	0.000	0.000	0.000
178	B	179	GLY	0	0.002	0.000	37.511	0.012	0.012	0.000	0.000	0.000	0.000
179	B	180	ASN	0	-0.035	-0.049	37.750	0.017	0.017	0.000	0.000	0.000	0.000
180	B	181	PHE	0	0.039	0.013	36.759	-0.011	-0.011	0.000	0.000	0.000	0.000
181	B	182	TYR	0	-0.044	-0.002	30.929	0.006	0.006	0.000	0.000	0.000	0.000
182	B	183	GLY	0	0.050	0.012	34.673	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	184	PRO	0	-0.076	-0.025	36.344	0.003	0.003	0.000	0.000	0.000	0.000
184	B	185	PHE	0	-0.018	-0.016	34.908	0.005	0.005	0.000	0.000	0.000	0.000
185	B	186	VAL	0	-0.010	-0.010	40.323	0.003	0.003	0.000	0.000	0.000	0.000
186	B	187	ASP	-1	-0.684	-0.801	41.600	-0.150	-0.150	0.000	0.000	0.000	0.000
187	B	188	ARG	1	0.942	0.970	43.044	0.117	0.117	0.000	0.000	0.000	0.000
188	B	189	GLN	0	0.040	0.025	44.174	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	190	THR	0	-0.009	-0.011	45.719	0.009	0.009	0.000	0.000	0.000	0.000
190	B	191	ALA	0	-0.006	0.008	45.044	-0.006	-0.006	0.000	0.000	0.000	0.000
191	B	192	GLN	0	0.004	0.001	40.999	0.001	0.001	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.024	0.000	39.315	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	194	ALA	0	0.025	0.024	34.159	0.001	0.001	0.000	0.000	0.000	0.000
194	B	195	GLY	0	0.020	0.013	36.235	0.008	0.008	0.000	0.000	0.000	0.000
195	B	196	THR	0	-0.009	-0.013	33.781	-0.010	-0.010	0.000	0.000	0.000	0.000
196	B	197	ASP	-1	-0.788	-0.883	28.483	-0.248	-0.248	0.000	0.000	0.000	0.000
197	B	198	THR	0	-0.028	-0.042	29.262	0.010	0.010	0.000	0.000	0.000	0.000
198	B	199	THR	0	-0.019	-0.008	23.000	-0.025	-0.025	0.000	0.000	0.000	0.000
199	B	200	ILE	0	-0.013	0.003	22.293	0.025	0.025	0.000	0.000	0.000	0.000
200	B	201	THR	0	0.013	-0.030	21.862	-0.026	-0.026	0.000	0.000	0.000	0.000
201	B	202	VAL	0	0.022	0.007	20.591	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	203	ASN	0	0.006	0.000	18.353	0.003	0.003	0.000	0.000	0.000	0.000
203	B	204	VAL	0	-0.009	0.016	16.976	-0.048	-0.048	0.000	0.000	0.000	0.000
204	B	205	LEU	0	-0.011	-0.006	16.716	-0.006	-0.006	0.000	0.000	0.000	0.000
205	B	206	ALA	0	0.012	0.013	15.092	0.022	0.022	0.000	0.000	0.000	0.000
206	B	207	TRP	0	-0.024	-0.022	12.202	0.049	0.049	0.000	0.000	0.000	0.000
207	B	208	LEU	0	0.015	0.006	12.075	-0.032	-0.032	0.000	0.000	0.000	0.000
208	B	209	TYR	0	-0.028	-0.045	12.612	0.071	0.071	0.000	0.000	0.000	0.000
209	B	210	ALA	0	0.038	0.020	8.678	0.122	0.122	0.000	0.000	0.000	0.000
210	B	211	ALA	0	-0.014	-0.008	7.672	-0.037	-0.037	0.000	0.000	0.000	0.000
211	B	212	VAL	0	-0.015	0.000	8.564	0.284	0.284	0.000	0.000	0.000	0.000
212	B	213	ILE	0	-0.031	-0.008	5.576	0.405	0.405	0.000	0.000	0.000	0.000
213	B	214	ASN	0	-0.087	-0.049	3.247	-2.009	-0.832	0.085	-0.555	-0.707	-0.004
214	B	215	GLY	0	-0.014	-0.002	5.215	0.453	0.453	0.000	0.000	0.000	0.000
215	B	216	ASP	-1	-0.897	-0.948	7.576	-0.015	-0.015	0.000	0.000	0.000	0.000
216	B	217	ARG	1	0.997	0.965	9.636	-0.881	-0.881	0.000	0.000	0.000	0.000
217	B	218	TRP	0	-0.063	-0.031	13.015	-0.035	-0.035	0.000	0.000	0.000	0.000
218	B	219	PHE	0	0.029	0.014	12.763	-0.019	-0.019	0.000	0.000	0.000	0.000
219	B	220	LEU	0	0.002	0.025	14.607	-0.024	-0.024	0.000	0.000	0.000	0.000
220	B	221	ASN	0	-0.060	-0.043	18.319	0.018	0.018	0.000	0.000	0.000	0.000
221	B	222	ARG	1	0.893	0.938	21.953	-0.196	-0.196	0.000	0.000	0.000	0.000
222	B	223	PHE	0	-0.049	-0.019	24.443	-0.004	-0.004	0.000	0.000	0.000	0.000
223	B	224	THR	0	0.081	0.032	24.829	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	225	THR	0	-0.069	-0.026	26.729	-0.002	-0.002	0.000	0.000	0.000	0.000
225	B	226	THR	0	-0.014	-0.035	29.064	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	227	LEU	0	0.073	0.025	28.060	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	228	ASN	0	0.000	-0.006	30.437	-0.013	-0.013	0.000	0.000	0.000	0.000
228	B	229	ASP	-1	-0.879	-0.907	31.925	0.001	0.001	0.000	0.000	0.000	0.000
229	B	230	PHE	0	-0.008	-0.015	25.022	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	231	ASN	0	0.059	0.021	29.666	-0.017	-0.017	0.000	0.000	0.000	0.000
231	B	232	LEU	0	-0.024	0.000	31.302	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	233	VAL	0	-0.046	-0.024	29.251	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	234	ALA	0	0.014	-0.001	28.386	-0.006	-0.006	0.000	0.000	0.000	0.000
234	B	235	MET	0	0.029	0.013	29.614	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	236	LYS	1	0.907	0.959	32.890	0.036	0.036	0.000	0.000	0.000	0.000
236	B	237	TYR	0	-0.012	-0.007	28.659	0.005	0.005	0.000	0.000	0.000	0.000
237	B	238	ASN	0	-0.035	-0.004	29.400	-0.005	-0.005	0.000	0.000	0.000	0.000
238	B	239	TYR	0	-0.009	-0.001	22.154	-0.020	-0.020	0.000	0.000	0.000	0.000
239	B	240	GLU	-1	-0.876	-0.901	26.757	-0.153	-0.153	0.000	0.000	0.000	0.000
240	B	241	PRO	0	-0.005	0.015	27.868	0.006	0.006	0.000	0.000	0.000	0.000
241	B	242	LEU	0	0.002	0.012	23.654	-0.017	-0.017	0.000	0.000	0.000	0.000
242	B	243	THR	0	0.027	-0.001	27.525	0.020	0.020	0.000	0.000	0.000	0.000
243	B	244	GLN	0	0.003	-0.023	27.347	0.001	0.001	0.000	0.000	0.000	0.000
244	B	245	ASP	-1	-0.855	-0.926	27.159	-0.157	-0.157	0.000	0.000	0.000	0.000
245	B	246	HIS	0	0.050	0.032	23.838	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	247	VAL	0	-0.005	-0.002	22.767	-0.009	-0.009	0.000	0.000	0.000	0.000
247	B	248	ASP	-1	-0.841	-0.914	22.853	-0.053	-0.053	0.000	0.000	0.000	0.000
248	B	249	ILE	0	-0.038	-0.013	20.238	-0.005	-0.005	0.000	0.000	0.000	0.000
249	B	250	LEU	0	-0.059	-0.032	17.645	-0.027	-0.027	0.000	0.000	0.000	0.000
250	B	251	GLY	0	0.033	0.031	18.434	0.025	0.025	0.000	0.000	0.000	0.000
251	B	252	PRO	0	-0.016	-0.017	16.674	0.043	0.043	0.000	0.000	0.000	0.000
252	B	253	LEU	0	0.014	0.013	12.272	0.046	0.046	0.000	0.000	0.000	0.000
253	B	254	SER	0	-0.006	0.020	15.109	0.082	0.082	0.000	0.000	0.000	0.000
254	B	255	ALA	0	-0.005	-0.006	17.826	0.058	0.058	0.000	0.000	0.000	0.000
255	B	256	GLN	0	-0.034	-0.010	10.078	0.123	0.123	0.000	0.000	0.000	0.000
256	B	257	THR	0	-0.022	-0.037	11.724	0.122	0.122	0.000	0.000	0.000	0.000
257	B	258	GLY	0	0.008	0.022	14.194	0.079	0.079	0.000	0.000	0.000	0.000
258	B	259	ILE	0	-0.018	0.017	14.879	-0.003	-0.003	0.000	0.000	0.000	0.000
259	B	260	ALA	0	0.036	0.035	18.481	-0.047	-0.047	0.000	0.000	0.000	0.000
260	B	261	VAL	0	0.063	0.042	20.414	-0.001	-0.001	0.000	0.000	0.000	0.000
261	B	262	LEU	0	0.005	-0.005	21.715	-0.009	-0.009	0.000	0.000	0.000	0.000
262	B	263	ASP	-1	-0.813	-0.906	21.082	0.175	0.175	0.000	0.000	0.000	0.000
263	B	264	MET	0	0.068	0.050	14.992	0.008	0.008	0.000	0.000	0.000	0.000
264	B	265	CYS	0	-0.087	-0.043	20.319	-0.026	-0.026	0.000	0.000	0.000	0.000
265	B	266	ALA	0	-0.046	-0.018	23.313	-0.012	-0.012	0.000	0.000	0.000	0.000
266	B	267	SER	0	0.027	0.009	19.676	0.009	0.009	0.000	0.000	0.000	0.000
267	B	268	LEU	0	-0.005	0.005	20.736	-0.011	-0.011	0.000	0.000	0.000	0.000
268	B	269	LYS	1	0.876	0.926	22.252	-0.027	-0.027	0.000	0.000	0.000	0.000
269	B	270	GLU	-1	-0.805	-0.871	23.253	0.097	0.097	0.000	0.000	0.000	0.000
270	B	271	LEU	0	0.014	0.019	18.568	-0.009	-0.009	0.000	0.000	0.000	0.000
271	B	272	LEU	0	-0.058	-0.022	23.147	-0.013	-0.013	0.000	0.000	0.000	0.000
272	B	273	GLN	0	-0.093	-0.043	25.784	0.005	0.005	0.000	0.000	0.000	0.000
273	B	274	ASN	0	-0.046	-0.028	25.681	0.006	0.006	0.000	0.000	0.000	0.000
274	B	275	GLY	0	0.004	0.015	24.212	0.005	0.005	0.000	0.000	0.000	0.000
275	B	276	MET	0	0.030	0.014	17.704	0.022	0.022	0.000	0.000	0.000	0.000
276	B	277	ASN	0	-0.061	-0.030	20.605	0.038	0.038	0.000	0.000	0.000	0.000
277	B	278	GLY	0	0.013	0.009	21.634	0.022	0.022	0.000	0.000	0.000	0.000
278	B	279	ARG	1	0.862	0.949	16.833	-0.123	-0.123	0.000	0.000	0.000	0.000
279	B	280	THR	0	-0.005	-0.009	13.412	-0.039	-0.039	0.000	0.000	0.000	0.000
280	B	281	ILE	0	-0.009	0.007	12.370	0.085	0.085	0.000	0.000	0.000	0.000
281	B	282	LEU	0	0.007	0.007	7.026	-0.131	-0.131	0.000	0.000	0.000	0.000
282	B	283	GLY	0	-0.039	-0.010	9.962	-0.168	-0.168	0.000	0.000	0.000	0.000
283	B	284	SER	0	-0.024	-0.008	12.047	0.020	0.020	0.000	0.000	0.000	0.000
284	B	285	ALA	0	0.035	-0.003	15.176	0.066	0.066	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.039	-0.015	18.115	0.042	0.042	0.000	0.000	0.000	0.000
286	B	287	LEU	0	0.000	-0.007	17.642	-0.038	-0.038	0.000	0.000	0.000	0.000
287	B	288	GLU	-1	-0.786	-0.870	14.447	-0.841	-0.841	0.000	0.000	0.000	0.000
288	B	289	ASP	-1	-0.729	-0.814	17.533	-0.341	-0.341	0.000	0.000	0.000	0.000
289	B	290	GLU	-1	-0.735	-0.832	18.010	-0.446	-0.446	0.000	0.000	0.000	0.000
290	B	291	PHE	0	-0.026	-0.003	12.196	-0.090	-0.090	0.000	0.000	0.000	0.000
291	B	292	THR	0	-0.014	-0.017	15.866	0.065	0.065	0.000	0.000	0.000	0.000
292	B	293	PRO	0	0.061	0.004	15.427	-0.081	-0.081	0.000	0.000	0.000	0.000
293	B	294	PHE	0	0.030	0.013	15.004	-0.034	-0.034	0.000	0.000	0.000	0.000
294	B	295	ASP	-1	-0.693	-0.765	14.035	-0.798	-0.798	0.000	0.000	0.000	0.000
295	B	296	VAL	0	0.015	0.026	10.009	-0.244	-0.244	0.000	0.000	0.000	0.000
296	B	297	VAL	0	0.030	0.016	10.094	-0.165	-0.165	0.000	0.000	0.000	0.000
297	B	298	ARG	1	0.886	0.972	11.064	0.725	0.725	0.000	0.000	0.000	0.000
298	B	299	GLN	0	0.024	-0.015	7.304	-0.628	-0.628	0.000	0.000	0.000	0.000
299	B	300	CYS	0	-0.075	-0.037	6.257	-0.844	-0.844	0.000	0.000	0.000	0.000
300	B	301	SER	0	-0.072	-0.056	7.334	0.422	0.422	0.000	0.000	0.000	0.000
301	B	302	GLY	0	-0.014	0.009	8.867	0.088	0.088	0.000	0.000	0.000	0.000
302	B	303	VAL	0	-0.038	-0.016	9.297	0.185	0.185	0.000	0.000	0.000	0.000
303	B	304	THR	0	-0.013	-0.007	12.931	-0.121	-0.121	0.000	0.000	0.000	0.000
304	B	305	PHE	-1	-0.889	-0.913	14.723	-0.503	-0.503	0.000	0.000	0.000	0.000
305	B	501	HOH	0	-0.002	-0.010	22.234	-0.004	-0.004	0.000	0.000	0.000	0.000
306	B	510	HOH	0	-0.034	-0.038	19.241	-0.025	-0.025	0.000	0.000	0.000	0.000
307	B	515	HOH	0	-0.026	-0.030	19.786	0.017	0.017	0.000	0.000	0.000	0.000
308	B	518	HOH	0	-0.043	-0.033	19.349	0.024	0.024	0.000	0.000	0.000	0.000
309	B	523	HOH	0	-0.034	-0.029	17.669	-0.013	-0.013	0.000	0.000	0.000	0.000
310	B	524	HOH	0	-0.060	-0.046	23.394	0.002	0.002	0.000	0.000	0.000	0.000
311	B	525	HOH	0	-0.048	-0.051	16.290	-0.035	-0.035	0.000	0.000	0.000	0.000
312	B	530	HOH	0	0.026	0.013	23.611	0.002	0.002	0.000	0.000	0.000	0.000
313	B	532	HOH	0	-0.021	-0.032	28.939	0.004	0.004	0.000	0.000	0.000	0.000
314	B	534	HOH	0	-0.031	-0.045	24.024	0.009	0.009	0.000	0.000	0.000	0.000
315	B	536	HOH	0	-0.060	-0.054	29.034	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	537	HOH	0	-0.032	-0.024	18.721	-0.034	-0.034	0.000	0.000	0.000	0.000
317	B	540	HOH	0	-0.015	-0.017	18.240	0.021	0.021	0.000	0.000	0.000	0.000
318	B	541	HOH	0	0.012	0.006	25.156	0.000	0.000	0.000	0.000	0.000	0.000
319	B	542	HOH	0	-0.007	-0.025	32.006	-0.001	-0.001	0.000	0.000	0.000	0.000
320	B	543	HOH	0	0.027	0.014	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
321	B	544	HOH	0	-0.075	-0.072	20.474	-0.009	-0.009	0.000	0.000	0.000	0.000
322	B	548	HOH	0	-0.053	-0.046	21.349	0.007	0.007	0.000	0.000	0.000	0.000
323	B	549	HOH	0	-0.034	-0.033	33.574	0.002	0.002	0.000	0.000	0.000	0.000
324	B	551	HOH	0	-0.007	-0.034	16.441	-0.027	-0.027	0.000	0.000	0.000	0.000
325	B	553	HOH	0	-0.019	-0.031	33.032	-0.002	-0.002	0.000	0.000	0.000	0.000
326	B	557	HOH	0	-0.009	-0.010	11.956	-0.097	-0.097	0.000	0.000	0.000	0.000
327	B	558	HOH	0	-0.023	-0.027	31.887	0.005	0.005	0.000	0.000	0.000	0.000
328	B	559	HOH	0	-0.043	-0.044	40.944	0.000	0.000	0.000	0.000	0.000	0.000
329	B	573	HOH	0	-0.024	-0.021	52.448	0.001	0.001	0.000	0.000	0.000	0.000
330	B	574	HOH	0	-0.024	-0.023	11.858	-0.058	-0.058	0.000	0.000	0.000	0.000
331	B	575	HOH	0	0.035	0.025	31.905	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	578	HOH	0	-0.010	-0.028	25.585	-0.003	-0.003	0.000	0.000	0.000	0.000
333	B	580	HOH	0	-0.003	-0.012	22.395	-0.011	-0.011	0.000	0.000	0.000	0.000
334	B	584	HOH	0	-0.006	-0.013	26.898	0.000	0.000	0.000	0.000	0.000	0.000
335	B	585	HOH	0	-0.042	-0.035	28.666	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	586	HOH	0	-0.003	-0.010	25.605	-0.009	-0.009	0.000	0.000	0.000	0.000
337	B	592	HOH	0	-0.024	-0.026	22.676	0.010	0.010	0.000	0.000	0.000	0.000
338	B	603	HOH	0	0.060	0.037	23.350	0.003	0.003	0.000	0.000	0.000	0.000
339	B	610	HOH	0	-0.011	-0.007	16.192	0.043	0.043	0.000	0.000	0.000	0.000
340	B	612	HOH	0	0.055	0.027	12.663	-0.083	-0.083	0.000	0.000	0.000	0.000
341	B	617	HOH	0	-0.010	-0.016	34.623	-0.007	-0.007	0.000	0.000	0.000	0.000
342	B	620	HOH	0	-0.029	-0.039	20.064	0.027	0.027	0.000	0.000	0.000	0.000
343	B	622	HOH	0	-0.017	-0.022	25.811	-0.010	-0.010	0.000	0.000	0.000	0.000

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