FMO DATABASE

FMODB ID: 7GY2K

Calculation Name: 7NTW-A-Xray89

Preferred Name:

Target Type:

Ligand Name: dimethyl sulfoxide

ligand 3-letter code: DMS

PDB ID: 7NTW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-12-13

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	336
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4402208.890593
FMO2-HF: Nuclear repulsion	4278239.562094
FMO2-HF: Total energy	-123969.328499
FMO2-MP2: Total energy	-124318.388654

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.
-6.239	-2.971	1.127	-1.97	-2.425	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.009

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	0.001	-0.013	3.846	-2.253	-0.834	0.000	-0.741	-0.679	0.003
4	A	4	ARG	1	0.943	0.963	6.617	1.641	1.641	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.861	0.923	9.790	0.416	0.416	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.049	-0.008	8.050	0.136	0.136	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.022	0.018	13.419	0.061	0.061	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.003	-0.007	15.965	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.018	0.003	16.567	0.042	0.042	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.036	0.005	19.085	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.031	0.031	22.591	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.837	0.902	22.063	0.471	0.471	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.025	0.018	25.625	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.842	-0.905	24.268	-0.355	-0.355	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.078	-0.034	28.578	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.020	-0.014	30.492	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.053	-0.002	30.642	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.009	33.529	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.005	37.167	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.005	-0.016	39.567	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.027	42.351	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.027	0.005	45.498	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.002	48.425	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.007	-0.013	49.211	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.004	44.187	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.017	-0.028	40.862	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.048	-0.021	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.049	-0.023	34.748	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.002	36.787	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.002	0.003	31.497	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.018	35.270	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.001	32.317	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.783	-0.882	36.360	-0.165	-0.165	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.901	-0.938	38.960	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	-0.001	40.392	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.014	-0.012	39.118	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.007	0.002	36.894	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.006	37.787	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.046	0.027	37.543	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.893	40.176	0.110	0.110	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.014	-0.016	39.311	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.001	42.960	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.037	-0.027	44.532	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.064	-0.015	46.755	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.007	-0.009	47.800	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.037	-0.020	47.242	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.940	-0.958	48.696	-0.065	-0.065	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.730	-0.839	50.295	-0.077	-0.077	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.006	0.006	43.623	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.005	0.012	47.748	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.101	-0.070	50.036	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.034	0.050	47.694	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.004	0.000	50.996	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.033	-0.036	45.392	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.876	-0.942	50.530	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.833	-0.915	53.036	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.031	50.932	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.012	-0.016	49.344	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.029	0.029	52.418	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.771	0.888	55.729	0.068	0.068	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.843	0.950	51.008	0.086	0.086	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.014	0.001	54.259	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.036	0.019	51.344	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.054	0.037	51.059	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.048	-0.018	52.378	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.002	46.914	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.001	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.017	0.016	41.973	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.021	-0.002	41.542	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.079	0.040	38.183	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.014	37.711	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.006	-0.016	38.363	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.004	41.219	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.011	0.015	42.800	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.009	0.001	40.888	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.919	0.971	45.532	0.097	0.097	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.001	0.004	46.588	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.074	-0.058	48.922	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	0.004	49.753	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.021	0.002	47.874	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	0.010	46.990	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.017	0.031	45.851	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.016	0.028	40.938	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.014	-0.011	41.556	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.006	0.011	40.506	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.007	37.986	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.012	41.357	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.884	0.941	41.487	0.118	0.118	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.011	43.156	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.929	43.862	0.109	0.109	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.034	0.020	42.692	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.892	-0.963	45.950	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.043	-0.020	42.252	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.026	-0.001	40.290	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.019	-0.010	34.446	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.008	0.001	36.948	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.892	0.949	31.923	0.207	0.207	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.006	0.001	31.701	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.039	0.002	28.297	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.888	0.914	28.252	0.280	0.280	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.062	-0.051	28.820	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.952	0.973	27.420	0.281	0.281	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.009	30.571	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.010	27.407	0.004	0.004	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.806	0.884	30.619	0.152	0.152	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.018	25.721	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.011	27.257	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.002	0.000	26.773	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.032	0.004	24.112	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.069	-0.029	20.211	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.040	17.795	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.001	0.004	20.828	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.017	19.288	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.016	0.014	21.518	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.005	23.930	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.027	25.999	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.030	0.007	28.245	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.014	30.616	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.006	-0.003	34.637	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.020	35.439	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.058	-0.017	32.933	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.010	-0.025	27.553	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.082	-0.039	28.147	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.027	0.004	24.007	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.014	-0.005	19.686	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.011	19.640	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.001	0.000	16.221	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.040	-0.008	19.056	0.026	0.026	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.010	21.162	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.010	0.039	22.668	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.730	0.833	23.162	0.205	0.205	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.027	0.004	26.486	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.073	-0.015	29.371	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.011	-0.024	30.755	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.015	-0.011	30.737	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.007	-0.009	26.554	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.874	0.934	25.696	0.184	0.184	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.025	0.013	25.473	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.044	-0.031	26.581	0.015	0.015	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.045	-0.032	28.299	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.058	0.045	31.594	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.013	34.485	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.061	0.027	37.069	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.025	-0.013	32.385	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.040	-0.008	33.498	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.007	35.229	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.030	-0.017	29.802	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.015	-0.007	28.536	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.026	25.893	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.028	-0.033	22.078	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.036	0.001	20.654	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.056	-0.016	20.325	0.046	0.046	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.947	19.877	-0.437	-0.437	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.032	0.010	20.231	0.051	0.051	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.798	-0.902	21.467	-0.328	-0.328	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.042	-0.008	24.361	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.010	24.641	-0.032	-0.032	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.020	-0.003	25.361	0.039	0.039	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.024	26.282	-0.024	-0.024	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.005	26.399	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.025	0.015	28.268	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.040	30.151	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.044	0.021	31.442	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.037	-0.030	33.185	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.009	0.002	35.850	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.870	-0.911	34.413	-0.153	-0.153	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.006	0.012	36.008	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.006	-0.010	37.694	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.024	-0.016	35.961	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.031	0.025	34.567	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.056	-0.017	31.047	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.028	-0.026	30.427	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.048	0.021	32.014	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.005	33.826	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.004	34.430	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.716	-0.838	32.793	-0.177	-0.177	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.026	-0.022	31.654	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.972	35.182	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.006	0.002	37.334	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.026	37.656	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.053	0.006	36.497	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.019	30.618	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.007	-0.012	34.463	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.071	-0.040	36.318	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.006	0.010	34.754	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.024	0.014	39.904	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.742	-0.803	41.547	-0.111	-0.111	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.894	0.954	42.801	0.079	0.079	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.003	44.065	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.018	44.906	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.011	-0.010	44.106	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.001	0.008	40.958	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.012	39.624	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.045	0.031	34.649	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.003	36.151	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.030	-0.001	33.091	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.836	-0.893	28.719	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.034	29.204	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.023	-0.013	22.905	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.028	-0.011	22.168	0.015	0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.011	-0.022	21.754	-0.022	-0.022	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	-0.002	20.316	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.023	0.014	18.069	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.015	0.028	16.824	-0.043	-0.043	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.009	16.420	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.019	14.738	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.016	12.214	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	0.001	11.588	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.032	12.029	0.073	0.073	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.014	0.008	8.571	0.065	0.065	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.005	7.167	-0.053	-0.053	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.030	-0.010	7.769	0.288	0.288	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.031	-0.009	5.288	0.314	0.314	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.034	2.543	-3.226	-1.370	1.128	-1.225	-1.759	-0.017
215	A	215	GLY	0	-0.005	0.003	4.279	1.051	1.044	-0.001	-0.004	0.013	0.000
216	A	216	ASP	-1	-0.834	-0.926	7.262	0.555	0.555	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.957	0.966	9.653	-1.103	-1.103	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.057	-0.025	12.554	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.011	12.236	-0.027	-0.027	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.010	0.001	13.910	-0.039	-0.039	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.002	0.005	17.543	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.926	0.952	21.356	-0.211	-0.211	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.010	24.000	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.040	-0.009	24.123	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.054	-0.049	25.792	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.009	0.000	28.236	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.104	0.043	27.674	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.018	-0.006	30.019	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.879	30.834	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.034	0.014	24.444	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.031	-0.006	28.910	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	-0.002	30.785	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.007	-0.002	28.349	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.001	-0.003	28.138	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.001	29.208	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.971	32.380	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.038	-0.026	27.923	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.026	-0.004	28.934	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.003	22.369	-0.016	-0.016	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.859	-0.892	26.799	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.026	-0.005	27.807	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.017	-0.001	23.532	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.030	-0.006	27.452	0.013	0.013	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.004	-0.033	27.209	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.846	-0.916	27.014	-0.128	-0.128	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	0.000	23.770	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.024	-0.014	22.484	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.835	-0.907	22.537	-0.111	-0.111	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.065	-0.028	19.703	-0.016	-0.016	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.016	17.461	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.044	0.036	17.938	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.022	-0.023	16.085	0.024	0.024	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.017	0.017	11.936	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.057	-0.042	14.615	0.052	0.052	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.021	17.125	0.046	0.046	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.056	-0.024	10.656	-0.021	-0.021	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.039	11.169	0.088	0.088	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.010	0.026	13.445	0.074	0.074	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.007	14.364	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.079	0.070	17.851	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.055	0.018	20.212	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.007	21.290	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.777	-0.878	20.786	0.079	0.079	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.034	0.011	14.290	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.044	-0.029	19.492	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.007	0.014	22.615	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.001	-0.010	18.771	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.033	-0.012	20.025	0.007	0.007	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.885	0.938	21.384	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.853	-0.932	23.294	0.066	0.066	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.003	0.011	17.903	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.062	-0.015	22.463	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.118	-0.058	25.313	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.081	-0.050	25.112	0.003	0.003	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.025	24.102	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.023	-0.020	17.329	0.024	0.024	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.019	21.038	0.025	0.025	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.003	0.006	22.355	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.841	0.948	12.850	-0.504	-0.504	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.019	-0.008	13.835	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.032	-0.012	11.879	0.101	0.101	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.011	0.004	6.692	-0.092	-0.092	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.013	0.004	10.017	-0.168	-0.168	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.023	-0.016	12.667	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	0.001	15.492	0.059	0.059	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.026	-0.009	18.261	0.015	0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.002	-0.009	17.525	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.827	14.688	-0.327	-0.327	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.737	-0.818	17.307	-0.245	-0.245	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.762	-0.841	17.994	-0.358	-0.358	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.025	-0.006	11.709	-0.079	-0.079	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.019	0.010	15.575	0.050	0.050	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.053	0.000	14.982	-0.082	-0.082	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.020	0.018	14.509	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.711	-0.788	13.541	-0.694	-0.694	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.012	0.006	9.689	-0.217	-0.217	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.018	0.006	9.561	-0.212	-0.212	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.894	0.945	10.554	0.679	0.679	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.025	6.536	-0.458	-0.458	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.065	-0.031	5.781	-0.748	-0.748	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.013	-0.002	6.864	0.053	0.053	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.027	0.002	9.015	0.044	0.044	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.057	-0.032	9.563	0.184	0.184	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.004	-0.001	13.128	-0.105	-0.105	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.900	-0.939	15.151	-0.482	-0.482	0.000	0.000	0.000	0.000
306	A	504	HOH	0	-0.003	-0.033	17.720	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	505	HOH	0	-0.010	-0.025	22.821	0.011	0.011	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.066	-0.054	21.221	0.009	0.009	0.000	0.000	0.000	0.000
309	A	513	HOH	0	-0.033	-0.040	47.513	0.002	0.002	0.000	0.000	0.000	0.000
310	A	516	HOH	0	-0.029	-0.026	17.652	0.013	0.013	0.000	0.000	0.000	0.000
311	A	518	HOH	0	-0.024	-0.022	24.533	0.007	0.007	0.000	0.000	0.000	0.000
312	A	520	HOH	0	-0.023	-0.029	21.731	0.020	0.020	0.000	0.000	0.000	0.000
313	A	521	HOH	0	-0.024	-0.047	16.301	-0.023	-0.023	0.000	0.000	0.000	0.000
314	A	523	HOH	0	-0.002	-0.008	45.079	0.002	0.002	0.000	0.000	0.000	0.000
315	A	524	HOH	0	-0.004	-0.009	41.602	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	525	HOH	0	-0.003	-0.012	18.272	-0.032	-0.032	0.000	0.000	0.000	0.000
317	A	526	HOH	0	-0.001	-0.011	25.350	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	528	HOH	0	-0.041	-0.040	53.572	0.001	0.001	0.000	0.000	0.000	0.000
319	A	529	HOH	0	0.009	0.006	49.272	0.001	0.001	0.000	0.000	0.000	0.000
320	A	530	HOH	0	-0.021	-0.033	15.827	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	535	HOH	0	-0.011	-0.050	43.016	0.001	0.001	0.000	0.000	0.000	0.000
322	A	537	HOH	0	0.018	0.001	31.780	0.001	0.001	0.000	0.000	0.000	0.000
323	A	538	HOH	0	0.022	0.010	25.133	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	539	HOH	0	-0.007	-0.025	55.920	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	541	HOH	0	0.030	0.024	53.940	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	545	HOH	0	-0.014	-0.018	39.356	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	547	HOH	0	-0.004	-0.006	11.500	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	548	HOH	0	0.000	-0.009	41.091	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	549	HOH	0	-0.031	-0.032	53.647	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	554	HOH	0	0.029	0.018	34.567	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	557	HOH	0	0.034	0.016	25.205	0.004	0.004	0.000	0.000	0.000	0.000
332	A	558	HOH	0	-0.025	-0.013	11.666	-0.069	-0.069	0.000	0.000	0.000	0.000
333	A	562	HOH	0	-0.011	-0.010	51.763	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	565	HOH	0	-0.022	-0.022	40.808	0.002	0.002	0.000	0.000	0.000	0.000
335	A	566	HOH	0	-0.012	-0.004	13.596	-0.062	-0.062	0.000	0.000	0.000	0.000
336	A	572	HOH	0	-0.015	-0.018	18.116	0.019	0.019	0.000	0.000	0.000	0.000

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