FMO DATABASE

FMODB ID: Q8G3Y

Calculation Name: 6Y84-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 6Y84

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	333
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4374681.332347
FMO2-HF: Nuclear repulsion	4251338.862713
FMO2-HF: Total energy	-123342.469634
FMO2-MP2: Total energy	-123689.273453

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.
-5.258	-1.442	1.255	-2.531	-2.54	-0.005

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 : 0.004

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	0.007	-0.007	3.784	-2.013	0.232	-0.015	-1.285	-0.945	0.007
4	A	4	ARG	1	0.950	0.967	6.579	2.308	2.308	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.888	0.954	9.929	0.801	0.801	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	-0.003	8.623	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.032	0.024	13.481	0.110	0.110	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.010	15.571	-0.108	-0.108	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.005	16.143	0.038	0.038	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.008	-0.030	18.675	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.033	22.196	0.046	0.046	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.857	0.924	23.091	0.414	0.414	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.034	0.022	24.983	0.033	0.033	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.909	24.081	-0.433	-0.433	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.040	-0.008	28.185	0.025	0.025	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.040	-0.017	30.026	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.024	30.221	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.003	0.000	33.106	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.013	-0.011	36.731	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.012	-0.013	39.058	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.006	-0.008	41.786	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	-0.004	44.848	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.011	-0.001	47.757	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.012	48.975	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.045	-0.003	43.612	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.015	40.415	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.037	-0.009	38.362	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.066	-0.036	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.013	36.507	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	0.000	30.932	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.020	34.797	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.005	31.715	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.873	35.769	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.864	-0.910	38.353	-0.138	-0.138	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.008	39.891	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.004	38.529	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.023	-0.020	36.586	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.005	37.495	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.023	37.469	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.852	0.897	40.054	0.133	0.133	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.052	-0.045	39.313	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.011	42.640	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.061	-0.041	44.271	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.023	46.629	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.018	-0.009	47.541	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.014	-0.029	47.313	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.963	-0.973	48.292	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.791	-0.875	50.083	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.000	0.001	43.428	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.005	0.027	47.714	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.071	-0.057	49.912	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.041	47.768	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.020	-0.013	51.004	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.041	45.494	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.872	-0.940	50.581	-0.100	-0.100	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.897	-0.938	52.981	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.043	51.021	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.005	-0.010	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.004	0.017	52.472	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.860	0.936	55.659	0.082	0.082	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.876	0.967	50.632	0.108	0.108	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.029	0.009	53.787	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.010	0.005	50.783	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.060	0.049	50.383	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.013	51.633	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.007	0.008	46.121	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.007	46.501	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.027	41.143	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.018	41.357	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.068	0.038	37.802	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.014	37.290	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.005	-0.012	37.992	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.034	-0.005	40.521	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.024	0.024	42.374	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.007	0.007	40.187	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.935	0.973	44.835	0.114	0.114	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.012	45.876	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.057	-0.043	48.186	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.015	-0.009	48.963	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.038	-0.019	47.415	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.005	46.550	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.029	0.018	45.742	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.032	40.750	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.022	41.464	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.035	-0.002	40.655	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.016	0.020	37.869	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.019	-0.005	41.286	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.879	0.939	41.148	0.127	0.127	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.003	-0.016	42.624	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.846	0.923	43.322	0.120	0.120	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.009	-0.009	42.069	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.880	-0.942	45.283	-0.123	-0.123	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.037	-0.016	41.805	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.001	39.879	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.004	-0.002	33.687	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.010	0.011	36.433	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.856	0.929	31.337	0.231	0.231	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.019	0.003	31.367	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.005	0.014	27.802	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.890	0.914	27.624	0.262	0.262	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.045	28.388	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.977	27.177	0.265	0.265	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.013	30.223	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.007	27.268	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.902	30.662	0.162	0.162	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.049	-0.023	25.956	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.056	0.017	27.688	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.008	0.007	27.013	-0.025	-0.025	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.034	0.006	24.048	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.047	-0.009	22.104	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.016	-0.029	18.138	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.002	0.008	21.161	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.008	19.200	-0.050	-0.050	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.017	0.008	21.440	0.051	0.051	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.017	23.723	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.033	0.034	25.703	0.038	0.038	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	0.001	28.154	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.024	30.564	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.003	-0.002	34.483	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.046	0.024	35.102	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.025	32.783	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.002	-0.022	27.461	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.080	-0.042	28.052	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.003	24.005	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.021	-0.007	19.452	0.027	0.027	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.014	0.014	19.598	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.020	0.014	16.554	0.052	0.052	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.055	-0.006	19.372	0.018	0.018	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.005	21.171	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.031	23.070	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.749	0.827	22.814	0.291	0.291	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.010	26.552	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.057	-0.003	29.570	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.014	-0.026	31.109	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.006	31.079	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.002	-0.004	26.772	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.871	0.926	25.316	0.275	0.275	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.009	25.280	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.030	-0.026	26.447	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.025	28.179	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.072	0.050	31.506	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.036	0.017	34.514	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.049	0.019	37.219	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.030	-0.023	32.235	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.041	-0.002	33.547	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.069	0.018	35.134	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.018	29.685	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.013	-0.020	28.209	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.020	25.827	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.029	21.562	0.031	0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	-0.003	20.679	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.021	19.854	0.045	0.045	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.926	-0.948	19.710	-0.395	-0.395	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.056	0.023	19.458	0.065	0.065	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.870	-0.920	20.750	-0.303	-0.303	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.020	-0.006	23.993	0.032	0.032	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.003	24.353	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.027	-0.015	25.025	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.010	26.160	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.004	0.015	26.517	0.013	0.013	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.011	0.025	28.408	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.037	0.042	30.242	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.024	0.012	31.578	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	0.001	33.361	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.010	-0.002	35.922	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.840	-0.901	34.017	-0.228	-0.228	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.023	-0.003	35.896	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.011	-0.012	37.279	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.042	-0.026	35.658	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.026	33.781	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.040	-0.002	30.634	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.027	-0.032	30.251	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.032	0.015	32.174	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.031	-0.002	33.851	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.025	-0.001	34.642	0.007	0.007	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.706	-0.818	32.816	-0.197	-0.197	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.025	-0.031	31.598	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.921	-0.928	35.036	-0.147	-0.147	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.003	-0.002	37.378	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.025	38.054	0.012	0.012	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.041	0.000	36.770	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.061	-0.013	30.837	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.034	-0.001	34.771	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.036	-0.023	36.465	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.034	0.003	34.869	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.035	0.017	39.702	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.709	-0.787	41.610	-0.141	-0.141	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.897	0.956	42.876	0.105	0.105	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.001	0.003	44.050	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.022	-0.004	44.561	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.031	-0.017	44.036	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.002	0.011	40.780	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.002	-0.001	39.544	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.019	0.009	34.543	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.011	36.050	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.008	32.351	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.838	-0.891	28.274	-0.236	-0.236	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.037	-0.043	29.016	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.009	22.789	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.022	-0.008	22.130	0.026	0.026	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.023	-0.027	21.548	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.006	20.313	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.009	0.001	18.015	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.023	16.657	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.003	-0.003	16.443	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.017	0.015	14.762	0.032	0.032	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.004	0.003	12.026	0.033	0.033	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.007	11.685	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.036	12.155	0.096	0.096	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.015	8.347	0.161	0.161	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.010	7.246	0.011	0.011	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.012	8.081	0.356	0.356	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.052	-0.025	5.150	0.499	0.499	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.049	-0.034	2.532	-2.366	-0.920	1.270	-1.221	-1.494	-0.012
215	A	215	GLY	0	0.008	0.014	4.332	0.036	0.161	0.000	-0.025	-0.101	0.000
216	A	216	ASP	-1	-0.857	-0.924	6.636	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.961	0.960	9.390	-1.258	-1.258	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.045	-0.034	12.470	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.033	0.024	12.361	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.022	14.197	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.015	0.003	17.799	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.918	0.950	21.457	-0.271	-0.271	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.005	24.126	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.059	-0.002	24.478	0.002	0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.034	-0.038	25.881	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.026	0.010	28.433	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.054	0.029	27.642	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.011	-0.002	29.864	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.875	30.946	0.032	0.032	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.015	24.484	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.001	29.033	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.032	0.005	30.903	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.006	28.401	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.013	-0.003	28.077	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.017	0.010	29.203	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.898	0.963	32.415	0.023	0.023	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.027	28.161	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.044	-0.007	28.978	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.042	0.013	22.416	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.872	-0.902	26.635	-0.130	-0.130	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	0.002	27.584	0.007	0.007	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.002	0.001	23.425	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.008	27.321	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.016	-0.037	27.138	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.857	-0.920	27.064	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.003	0.003	23.614	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.013	22.546	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.910	22.604	-0.015	-0.015	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.053	-0.026	20.075	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.022	17.366	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.034	0.029	18.149	0.035	0.035	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.014	-0.018	16.548	0.047	0.047	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.029	0.018	11.940	0.039	0.039	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.048	-0.029	14.479	0.100	0.100	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.031	-0.023	17.204	0.067	0.067	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.039	-0.010	9.112	-0.071	-0.071	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.046	-0.043	11.134	0.147	0.147	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.009	0.020	13.618	0.080	0.080	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.033	-0.001	14.692	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.058	17.952	-0.053	-0.053	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.022	19.975	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.009	21.221	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.799	-0.881	21.079	0.185	0.185	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.011	14.587	0.006	0.006	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.037	19.660	-0.033	-0.033	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.037	0.030	22.731	-0.016	-0.016	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.007	-0.021	18.959	0.010	0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.028	-0.011	20.147	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.933	21.611	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.831	-0.905	23.278	0.063	0.063	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.004	17.921	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.052	-0.018	22.497	-0.017	-0.017	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.083	-0.039	25.371	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.083	-0.049	25.183	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.033	0.035	24.109	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.027	-0.020	16.836	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.034	20.520	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.018	0.014	21.745	0.016	0.016	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.876	0.959	14.675	-0.223	-0.223	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.001	-0.012	14.151	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.012	0.013	12.100	0.102	0.102	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.025	-0.013	7.002	-0.141	-0.141	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.037	-0.009	9.933	-0.153	-0.153	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.014	-0.010	12.197	0.043	0.043	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.018	-0.011	15.254	0.072	0.072	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.041	-0.012	18.099	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.002	-0.017	17.657	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.789	-0.861	14.681	-0.588	-0.588	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.726	-0.815	17.199	-0.312	-0.312	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.778	-0.863	17.841	-0.410	-0.410	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.036	-0.013	12.032	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.020	0.016	15.719	0.075	0.075	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.048	-0.004	15.278	-0.081	-0.081	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.004	0.005	14.813	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.716	-0.806	13.926	-0.745	-0.745	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	0.001	9.831	-0.230	-0.230	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.054	0.028	9.956	-0.174	-0.174	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.892	0.962	10.738	0.673	0.673	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.005	-0.015	7.114	-0.589	-0.589	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.069	-0.040	5.960	-0.713	-0.713	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.074	-0.050	6.562	0.230	0.230	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.021	0.006	8.563	0.073	0.073	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.066	-0.036	9.049	0.212	0.212	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.931	-0.960	12.795	-0.720	-0.720	0.000	0.000	0.000	0.000
305	A	509	HOH	0	-0.050	-0.049	37.040	0.004	0.004	0.000	0.000	0.000	0.000
306	A	523	HOH	0	-0.007	-0.025	28.842	0.004	0.004	0.000	0.000	0.000	0.000
307	A	535	HOH	0	0.008	0.006	36.574	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	558	HOH	0	-0.029	-0.037	46.964	0.002	0.002	0.000	0.000	0.000	0.000
309	A	568	HOH	0	-0.021	-0.032	16.085	-0.043	-0.043	0.000	0.000	0.000	0.000
310	A	572	HOH	0	-0.031	-0.045	24.039	0.005	0.005	0.000	0.000	0.000	0.000
311	A	576	HOH	0	-0.061	-0.052	21.361	0.012	0.012	0.000	0.000	0.000	0.000
312	A	579	HOH	0	-0.005	-0.004	48.613	0.001	0.001	0.000	0.000	0.000	0.000
313	A	586	HOH	0	-0.043	-0.032	28.440	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	601	HOH	0	-0.021	-0.017	26.242	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	604	HOH	0	-0.039	-0.039	40.943	0.000	0.000	0.000	0.000	0.000	0.000
316	A	607	HOH	0	-0.007	-0.007	37.597	0.002	0.002	0.000	0.000	0.000	0.000
317	A	612	HOH	0	-0.063	-0.057	25.861	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	614	HOH	0	-0.013	-0.007	49.996	0.001	0.001	0.000	0.000	0.000	0.000
319	A	617	HOH	0	-0.021	-0.026	43.442	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	619	HOH	0	-0.022	-0.046	16.138	-0.029	-0.029	0.000	0.000	0.000	0.000
321	A	629	HOH	0	0.017	-0.008	55.214	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	632	HOH	0	-0.052	-0.038	33.672	0.002	0.002	0.000	0.000	0.000	0.000
323	A	645	HOH	0	-0.024	-0.020	13.987	-0.071	-0.071	0.000	0.000	0.000	0.000
324	A	650	HOH	0	-0.025	-0.033	31.471	0.005	0.005	0.000	0.000	0.000	0.000
325	A	654	HOH	0	-0.028	-0.022	34.097	0.001	0.001	0.000	0.000	0.000	0.000
326	A	661	HOH	0	-0.014	-0.022	33.480	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	673	HOH	0	-0.008	-0.046	43.173	0.001	0.001	0.000	0.000	0.000	0.000
328	A	689	HOH	0	0.004	-0.003	41.586	0.000	0.000	0.000	0.000	0.000	0.000
329	A	693	HOH	0	0.006	-0.007	41.368	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	718	HOH	0	-0.008	-0.013	17.858	0.019	0.019	0.000	0.000	0.000	0.000
331	A	728	HOH	0	0.033	0.019	24.644	0.000	0.000	0.000	0.000	0.000	0.000
332	A	735	HOH	0	0.001	-0.008	33.024	0.002	0.002	0.000	0.000	0.000	0.000
333	A	847	HOH	0	-0.026	-0.019	53.412	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 )