FMO DATABASE

FMODB ID: 2K6RR

Calculation Name: 7DJR-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7DJR

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:

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	330
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4383965.71039
FMO2-HF: Nuclear repulsion	4260452.202092
FMO2-HF: Total energy	-123513.508298
FMO2-MP2: Total energy	-123861.150213

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.
-7.621	-3.434	0.517	-2.348	-2.354	-0.004

Interaction energy analysis for fragmet #1(A:1:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : 0.000

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.012	-0.003	3.782	-2.926	-0.711	-0.018	-1.238	-0.959	0.006
4	A	4	ARG	1	0.941	0.958	6.473	1.564	1.564	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.892	0.955	9.789	0.519	0.519	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	-0.002	8.492	0.072	0.072	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.015	13.480	0.066	0.066	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.005	15.547	-0.092	-0.092	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.003	-0.005	16.069	0.040	0.040	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.017	-0.024	18.616	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.029	0.029	22.089	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.929	22.685	0.371	0.371	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.020	24.990	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.851	-0.909	24.006	-0.318	-0.318	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.024	28.130	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.033	-0.015	29.999	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.047	0.017	30.173	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.017	-0.009	33.052	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.004	36.706	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.010	-0.015	39.077	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.011	41.818	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.053	-0.014	44.907	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	-0.006	47.868	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.001	-0.011	49.129	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.042	-0.003	43.788	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.022	0.013	40.516	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.012	38.449	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.025	34.557	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.005	36.521	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	0.000	30.991	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.016	34.822	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.008	-0.004	31.703	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.782	-0.881	35.776	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.823	-0.892	38.295	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.013	-0.006	39.868	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.004	-0.001	38.503	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.012	36.641	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.010	-0.002	37.570	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.019	37.573	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.863	0.906	40.177	0.107	0.107	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.058	-0.054	39.595	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.017	42.756	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.060	-0.036	44.403	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.022	46.727	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.002	-0.023	47.735	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.024	-0.023	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.948	-0.965	48.666	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.870	50.124	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.011	0.010	43.428	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	0.019	47.664	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.085	-0.060	49.908	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	0.046	47.728	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.020	-0.020	50.977	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.041	-0.028	45.458	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.831	-0.907	50.684	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.924	53.152	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.043	51.147	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.019	-0.016	49.376	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.018	0.023	52.591	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.845	0.930	55.750	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.875	0.965	50.692	0.081	0.081	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.016	0.002	53.896	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.022	50.867	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.051	0.040	50.466	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.029	-0.014	51.721	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.019	0.012	46.212	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	-0.008	46.588	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.032	0.020	41.162	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.049	-0.030	41.251	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.070	0.037	37.769	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.013	37.139	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.012	37.821	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	-0.003	40.534	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.019	42.278	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.013	40.130	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.925	0.970	44.761	0.088	0.088	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.023	0.012	45.866	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.053	-0.042	48.168	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.012	48.931	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.034	-0.016	47.461	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.003	46.692	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.011	0.023	45.868	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.023	0.026	41.008	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.018	41.636	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.023	0.003	40.691	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.006	0.013	38.043	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.010	41.429	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.882	0.940	41.247	0.110	0.110	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.006	-0.014	42.644	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.803	0.901	43.303	0.107	0.107	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.014	-0.009	42.000	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.879	-0.938	45.243	-0.097	-0.097	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.046	-0.021	41.719	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	-0.005	39.724	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	0.006	33.707	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	-0.004	36.371	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.844	0.913	31.273	0.179	0.179	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.014	31.195	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.045	-0.009	27.720	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.910	27.162	0.259	0.259	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.048	-0.045	28.282	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.797	0.830	27.358	0.264	0.264	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.004	0.003	30.238	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.011	0.001	27.336	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.834	0.899	30.817	0.152	0.152	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.045	-0.016	25.986	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.039	0.006	27.646	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.016	0.004	26.959	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.008	-0.003	24.038	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.036	-0.016	21.614	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.027	-0.039	18.070	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	-0.005	21.080	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.023	0.021	19.250	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	0.006	21.508	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.012	23.745	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.039	25.762	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.040	-0.006	28.141	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.052	0.019	30.443	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	0.001	34.375	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.032	0.018	35.071	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.022	32.687	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.010	-0.021	27.438	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.062	-0.023	27.982	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	-0.003	23.858	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.019	-0.007	19.493	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.010	0.016	19.605	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.036	0.021	16.590	0.038	0.038	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.059	-0.011	19.356	0.032	0.032	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.020	21.189	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.009	0.030	22.958	0.028	0.028	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.732	0.825	22.899	0.232	0.232	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.046	0.016	26.644	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.052	0.004	29.630	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.019	-0.005	31.089	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.028	-0.013	31.122	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.007	0.004	26.698	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.904	0.936	25.490	0.200	0.200	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.009	25.267	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.048	-0.030	26.450	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.032	-0.023	28.185	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.062	0.044	31.492	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.014	0.002	34.469	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.085	0.041	37.262	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.046	-0.032	32.341	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.034	-0.003	33.689	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.012	35.215	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.054	-0.022	29.792	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.000	-0.013	28.215	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.027	25.922	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.034	-0.033	21.589	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.005	-0.019	20.728	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.049	-0.012	19.747	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.903	-0.949	19.652	-0.428	-0.428	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.019	0.003	18.222	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.810	-0.905	20.790	-0.284	-0.284	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.775	-0.802	24.027	-0.234	-0.234	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.000	-0.003	24.240	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	-0.003	25.038	0.035	0.035	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.040	0.004	26.193	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.010	0.016	26.588	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.018	28.436	0.013	0.013	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.039	30.315	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.029	0.016	31.593	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.007	0.004	33.368	0.014	0.014	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.006	0.013	35.898	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.863	-0.915	34.121	-0.153	-0.153	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.025	-0.005	35.896	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.022	0.000	37.388	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.043	-0.030	35.833	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.016	0.017	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.003	30.596	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.026	30.343	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.015	32.157	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	-0.002	33.749	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.004	34.546	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.734	-0.847	32.949	-0.173	-0.173	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.018	31.648	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.974	-0.971	35.159	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.008	0.002	37.507	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.017	37.918	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.002	36.726	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.064	-0.018	30.808	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	0.004	34.748	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.041	-0.023	36.468	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.032	0.000	34.904	0.007	0.007	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.031	0.020	39.794	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.787	41.532	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.886	0.951	42.819	0.080	0.080	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.002	-0.003	44.064	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.009	-0.019	44.536	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.017	-0.003	44.138	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.000	-0.002	40.732	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.009	0.001	39.698	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.010	0.006	34.704	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.014	0.005	36.274	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.002	-0.010	32.550	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.843	-0.897	28.331	-0.186	-0.186	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.041	29.187	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.012	22.958	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.010	-0.005	22.167	0.014	0.014	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.018	-0.022	21.663	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.017	0.005	20.337	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.006	-0.007	18.084	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.020	16.773	-0.049	-0.049	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.006	16.632	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.018	14.810	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	-0.002	12.108	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.014	0.008	11.875	-0.034	-0.034	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.032	12.377	0.037	0.037	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.030	0.017	8.436	0.012	0.012	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.008	-0.001	7.485	-0.162	-0.162	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.001	0.010	8.102	0.168	0.168	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.013	-0.003	5.306	0.270	0.270	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.052	-0.039	2.797	-3.612	-1.665	0.536	-1.099	-1.383	-0.010
215	A	215	GLY	0	-0.029	-0.003	4.582	0.617	0.642	-0.001	-0.011	-0.012	0.000
216	A	216	ASP	-1	-0.840	-0.907	6.996	0.338	0.338	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.859	0.900	8.131	-0.706	-0.706	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.025	-0.017	12.599	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.001	-0.001	12.458	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.003	0.015	14.266	-0.028	-0.028	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.001	17.886	0.023	0.023	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.919	0.953	21.557	-0.133	-0.133	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.007	24.213	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	-0.005	24.512	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.037	26.195	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.021	0.009	28.721	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.073	0.039	27.812	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.002	30.115	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.885	31.211	-0.026	-0.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.033	0.015	24.742	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	-0.005	29.366	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.004	31.124	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.017	-0.009	28.580	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	0.001	28.264	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.009	29.447	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.899	0.968	32.543	0.035	0.035	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.032	-0.027	28.327	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.038	-0.004	29.219	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.024	-0.003	22.646	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.891	26.699	-0.135	-0.135	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	-0.003	27.794	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	0.000	23.572	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.031	-0.011	27.434	0.015	0.015	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.002	-0.032	27.229	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.856	-0.921	27.220	-0.141	-0.141	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.004	23.709	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.019	22.660	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.907	22.725	-0.132	-0.132	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.047	-0.021	20.017	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.045	-0.021	17.455	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.024	18.228	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.011	-0.016	16.447	0.018	0.018	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.009	11.958	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.023	14.622	0.039	0.039	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.023	-0.018	17.287	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.023	9.750	0.007	0.007	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.025	-0.035	11.348	0.067	0.067	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.014	13.848	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.019	0.007	14.858	0.019	0.019	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.037	0.039	18.172	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.063	0.026	20.127	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.016	-0.016	21.397	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.741	-0.824	21.408	0.012	0.012	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.015	14.881	0.020	0.020	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.029	19.961	-0.009	-0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.021	0.020	22.979	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.010	-0.010	19.085	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.006	-0.001	20.350	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.857	0.937	21.667	0.023	0.023	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.851	-0.940	23.384	0.014	0.014	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.018	0.000	17.978	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.045	-0.016	22.557	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.091	-0.040	25.416	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.051	25.267	0.009	0.009	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.009	0.017	24.134	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.014	-0.009	16.978	0.005	0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.057	-0.024	20.658	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.031	0.018	21.877	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.846	0.939	16.921	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.002	-0.010	14.289	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.004	12.062	0.074	0.074	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.004	6.947	-0.119	-0.119	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.052	-0.018	10.022	-0.099	-0.099	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	-0.012	12.355	0.023	0.023	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.008	-0.014	15.375	0.047	0.047	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.016	18.161	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.007	-0.012	17.700	-0.024	-0.024	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.796	-0.859	14.863	-0.393	-0.393	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.722	-0.818	17.357	-0.285	-0.285	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.774	-0.872	17.934	-0.326	-0.326	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.014	11.840	-0.066	-0.066	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.030	0.016	15.671	0.044	0.044	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.051	0.002	15.200	-0.084	-0.084	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.008	14.712	-0.059	-0.059	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.721	-0.803	13.752	-0.704	-0.704	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	0.004	9.757	-0.202	-0.202	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.017	9.837	-0.202	-0.202	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.893	0.962	10.972	0.656	0.656	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.002	-0.018	7.179	-0.448	-0.448	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.062	-0.035	5.994	-0.725	-0.725	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.071	-0.047	6.789	0.152	0.152	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.011	0.008	8.535	0.081	0.081	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.055	-0.026	8.944	0.182	0.182	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.014	-0.007	12.683	-0.087	-0.087	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.978	-0.979	14.663	-0.435	-0.435	0.000	0.000	0.000	0.000
306	A	556	HOH	0	-0.027	-0.034	46.917	0.001	0.001	0.000	0.000	0.000	0.000
307	A	560	HOH	0	-0.003	-0.024	28.954	0.002	0.002	0.000	0.000	0.000	0.000
308	A	566	HOH	0	-0.029	-0.037	21.284	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	580	HOH	0	-0.021	-0.017	26.511	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	581	HOH	0	-0.040	-0.047	24.067	0.008	0.008	0.000	0.000	0.000	0.000
311	A	588	HOH	0	0.020	-0.005	55.309	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	595	HOH	0	-0.004	-0.003	48.609	0.000	0.000	0.000	0.000	0.000	0.000
313	A	616	HOH	0	-0.042	-0.032	28.700	0.000	0.000	0.000	0.000	0.000	0.000
314	A	618	HOH	0	-0.056	-0.048	53.354	0.000	0.000	0.000	0.000	0.000	0.000
315	A	621	HOH	0	-0.014	-0.008	49.975	0.001	0.001	0.000	0.000	0.000	0.000
316	A	634	HOH	0	-0.014	-0.018	35.273	0.002	0.002	0.000	0.000	0.000	0.000
317	A	644	HOH	0	-0.021	-0.030	31.635	0.006	0.006	0.000	0.000	0.000	0.000
318	A	647	HOH	0	-0.040	-0.038	40.988	0.001	0.001	0.000	0.000	0.000	0.000
319	A	663	HOH	0	-0.022	-0.044	16.242	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	667	HOH	0	-0.022	-0.031	16.011	-0.030	-0.030	0.000	0.000	0.000	0.000
321	A	668	HOH	0	-0.009	-0.005	35.367	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	678	HOH	0	-0.011	-0.048	43.158	0.001	0.001	0.000	0.000	0.000	0.000
323	A	702	HOH	0	-0.015	-0.023	33.473	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	709	HOH	0	0.003	-0.005	41.614	0.000	0.000	0.000	0.000	0.000	0.000
325	A	715	HOH	0	0.004	-0.008	41.338	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	719	HOH	0	-0.028	-0.020	13.910	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	732	HOH	0	0.034	0.020	24.822	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	753	HOH	0	0.001	-0.007	33.257	0.000	0.000	0.000	0.000	0.000	0.000
329	A	764	HOH	0	-0.007	-0.013	17.995	0.019	0.019	0.000	0.000	0.000	0.000
330	A	890	HOH	0	-0.025	-0.019	53.480	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 )