FMO DATABASE

FMODB ID: N3QLQ

Calculation Name: 6WTM-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WTM

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-11-02

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	OptH
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	334
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4409229.656654
FMO2-HF: Nuclear repulsion	4285035.478696
FMO2-HF: Total energy	-124194.177958
FMO2-MP2: Total energy	-124543.491822

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.
-3.598	-0.668	0.763	-1.684	-2.008	-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 : -0.031 / q_NPA : -0.020

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	0.019	0.000	3.776	-1.851	-0.669	-0.006	-0.558	-0.619	0.002
4	A	4	ARG	1	0.902	0.932	6.651	1.632	1.632	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.931	0.973	9.718	0.321	0.321	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.012	8.377	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.007	0.014	13.262	0.072	0.072	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.027	-0.025	15.802	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.003	16.613	0.041	0.041	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.004	-0.024	19.104	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.026	0.025	22.419	0.038	0.038	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.879	0.935	23.885	0.400	0.400	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.018	0.012	25.357	0.027	0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.835	-0.911	24.432	-0.327	-0.327	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.084	-0.031	28.515	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.020	-0.011	30.821	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.006	30.573	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.008	-0.002	33.468	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	-0.002	37.072	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.018	-0.017	39.361	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.035	0.027	42.131	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.029	0.005	45.160	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.027	-0.008	48.070	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.005	-0.020	48.135	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.025	0.018	43.630	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.011	-0.009	40.443	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.086	-0.038	38.381	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.030	-0.014	34.564	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.024	0.004	36.678	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.006	31.583	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.012	35.256	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	0.000	32.420	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.806	-0.903	36.462	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.919	39.112	-0.127	-0.127	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.034	-0.019	40.455	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.006	0.000	39.183	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.004	0.005	36.878	0.012	0.012	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.001	37.761	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.020	0.014	37.402	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.915	40.061	0.096	0.096	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.015	-0.012	39.155	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.007	-0.007	42.651	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.050	-0.036	44.297	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.109	-0.036	46.704	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.002	-0.061	47.408	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.025	46.852	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.895	-0.945	48.291	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.814	-0.838	50.023	-0.067	-0.067	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.003	0.010	43.604	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.019	0.027	47.544	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.046	49.762	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.041	47.695	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.043	0.019	50.862	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.049	-0.023	45.312	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.896	-0.947	50.549	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.865	-0.935	53.030	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.068	-0.048	50.858	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.021	-0.017	49.269	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.002	0.008	52.363	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.838	0.936	55.663	0.062	0.062	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.885	0.961	51.340	0.077	0.077	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.048	0.017	54.230	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.050	0.034	51.379	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.019	0.016	51.003	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.048	-0.020	52.225	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.014	0.005	46.639	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.019	-0.009	46.897	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.046	0.017	41.680	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.024	41.550	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.028	37.978	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.023	37.312	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.016	37.985	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.001	40.946	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.014	42.534	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.003	40.996	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.956	0.979	45.470	0.094	0.094	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.013	46.589	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.034	-0.034	48.815	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.005	49.584	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.044	-0.030	47.836	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.032	-0.003	46.715	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.031	0.028	45.890	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.005	41.551	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.036	-0.021	41.568	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.027	-0.006	40.586	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.019	-0.001	38.078	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.006	-0.007	41.325	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.877	0.945	41.363	0.111	0.111	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.018	43.018	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.908	0.967	43.859	0.108	0.108	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.021	-0.015	42.845	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.938	-0.973	46.032	-0.101	-0.101	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.019	42.476	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.043	0.008	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.036	-0.039	34.732	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.016	37.192	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.947	31.766	0.213	0.213	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.005	-0.008	32.153	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.011	0.011	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.994	0.988	28.974	0.224	0.224	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.052	-0.024	29.003	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.936	0.961	27.629	0.265	0.265	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.016	30.532	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.016	27.954	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.836	0.914	30.741	0.136	0.136	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.048	-0.018	25.725	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.012	-0.013	27.352	0.025	0.025	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	-0.002	26.805	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.024	0.008	24.129	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.007	0.014	22.212	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.056	-0.042	17.910	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.012	-0.012	21.085	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.010	0.013	19.020	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.016	21.363	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.013	23.744	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.029	0.030	25.841	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.026	0.007	28.138	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.026	0.016	30.513	0.015	0.015	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.009	34.401	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.021	0.013	35.325	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.066	-0.023	32.615	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.013	-0.021	27.437	0.003	0.003	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.064	-0.015	27.990	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.000	23.851	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.023	-0.010	19.605	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.015	-0.003	19.327	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.064	0.037	16.748	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.000	0.011	19.170	0.031	0.031	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.021	0.012	21.121	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.031	22.742	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.763	0.855	23.033	0.153	0.153	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.046	0.023	26.606	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	0.024	29.604	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.002	-0.015	30.960	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.018	-0.005	30.953	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.000	26.580	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.954	0.975	25.586	0.135	0.135	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.036	0.015	25.316	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.035	-0.021	26.401	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.024	-0.020	28.208	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.038	31.441	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.044	0.021	34.364	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.034	0.021	37.103	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.015	0.001	32.295	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.049	-0.016	33.638	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.061	0.006	35.158	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.012	29.750	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	0.001	28.235	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.022	25.846	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.031	21.896	0.017	0.017	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.009	-0.008	20.436	-0.066	-0.066	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.011	20.136	0.040	0.040	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.943	-0.964	20.049	-0.440	-0.440	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.002	-0.001	20.334	0.042	0.042	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.837	-0.911	21.586	-0.335	-0.335	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.086	-0.044	24.738	0.036	0.036	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.004	-0.002	24.701	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.009	-0.014	25.246	0.038	0.038	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	0.005	26.329	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.026	0.009	26.386	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.022	0.018	28.211	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.020	0.033	30.083	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.019	0.001	31.457	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.779	0.893	33.165	0.143	0.143	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.023	0.024	35.698	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.887	-0.941	34.320	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.015	-0.003	35.872	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.020	-0.004	37.644	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.026	35.948	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.036	0.031	34.524	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.059	-0.012	30.814	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.022	-0.011	30.056	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.044	0.018	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.016	-0.013	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.049	-0.019	34.396	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.733	-0.856	32.853	-0.161	-0.161	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.021	31.812	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.972	-0.974	35.281	-0.128	-0.128	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.005	37.477	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.007	-0.007	37.919	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	-0.011	36.663	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.077	-0.023	30.686	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.029	0.000	34.711	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.057	-0.023	36.507	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.015	0.001	34.997	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.039	0.028	40.050	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.729	-0.818	41.477	-0.097	-0.097	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.895	0.926	42.750	0.065	0.065	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.013	-0.003	43.986	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.036	-0.029	44.460	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	-0.006	43.786	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.030	0.016	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.003	0.012	40.290	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.036	0.023	35.143	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.016	-0.008	36.761	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.003	-0.018	33.599	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.840	-0.906	28.510	-0.119	-0.119	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.078	-0.104	29.180	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.011	-0.009	22.944	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.019	0.001	22.305	0.008	0.008	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.049	21.763	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.029	0.013	20.443	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.015	0.008	18.321	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.018	0.020	16.843	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.013	-0.007	16.405	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.016	0.014	14.945	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	0.005	12.179	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.015	0.003	11.658	0.047	0.047	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.019	-0.028	12.018	0.084	0.084	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.009	8.365	0.055	0.055	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.003	-0.008	7.118	0.072	0.072	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.014	0.000	8.017	0.335	0.335	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.046	-0.017	5.315	0.282	0.282	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.035	2.622	-2.329	-0.572	0.769	-1.123	-1.402	-0.016
215	A	215	GLY	0	-0.006	0.010	4.527	1.261	1.252	0.000	-0.003	0.013	0.000
216	A	216	ASP	-1	-0.913	-0.961	7.435	0.832	0.832	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.967	0.958	9.983	-1.243	-1.243	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.046	-0.021	13.093	-0.122	-0.122	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.002	12.517	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.017	0.003	14.417	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.020	0.019	17.998	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.907	0.947	21.771	-0.237	-0.237	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.034	-0.019	24.241	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	0.022	24.485	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.046	-0.072	26.060	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.011	0.023	28.519	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.090	0.041	27.704	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.002	-0.009	30.020	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.820	-0.873	30.880	0.045	0.045	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.027	-0.024	24.304	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.069	0.025	29.136	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.024	0.000	30.935	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	-0.003	28.276	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.010	-0.002	28.279	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.012	-0.002	29.247	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.950	0.976	32.409	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.037	-0.017	28.056	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.010	0.007	28.867	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.007	-0.011	22.464	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.862	-0.850	26.831	-0.082	-0.082	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.003	0.022	27.588	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	-0.003	23.554	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.004	-0.007	27.567	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.010	-0.025	27.361	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.823	-0.903	27.275	-0.114	-0.114	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.023	-0.027	23.824	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.014	22.819	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.842	-0.919	22.807	-0.096	-0.096	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.074	-0.034	19.914	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.040	-0.020	17.505	-0.036	-0.036	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.028	0.026	18.351	0.012	0.012	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.008	-0.009	16.390	0.023	0.023	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.001	0.008	12.215	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.037	-0.013	14.706	0.059	0.059	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.026	-0.020	17.175	0.042	0.042	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.042	-0.022	9.397	0.013	0.013	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.032	11.309	0.080	0.080	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.005	0.020	13.668	0.071	0.071	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.003	0.007	14.404	0.024	0.024	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.034	17.965	-0.044	-0.044	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.076	0.029	20.067	0.014	0.014	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.012	-0.015	21.326	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.842	-0.925	21.173	0.124	0.124	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.019	0.004	14.514	0.033	0.033	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.061	-0.033	19.600	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.022	22.634	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.006	19.161	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.002	20.001	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.895	0.965	21.449	-0.055	-0.055	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.883	-0.955	23.592	0.140	0.140	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.030	-0.004	18.084	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.066	-0.022	22.646	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.076	-0.035	25.376	-0.015	-0.015	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.031	-0.012	25.498	-0.013	-0.013	0.000	0.000	0.000	0.000
275	A	275	GLY	0	-0.001	0.015	24.478	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.011	-0.007	17.174	0.028	0.028	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.049	-0.030	21.310	0.024	0.024	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.004	0.000	22.498	0.021	0.021	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.888	0.970	17.637	-0.290	-0.290	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.004	-0.008	14.713	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.008	0.007	12.125	0.094	0.094	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.004	6.949	-0.124	-0.124	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.000	10.073	-0.158	-0.158	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.002	12.585	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.027	0.005	15.405	0.062	0.062	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.019	18.137	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.003	-0.009	17.506	0.005	0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.873	-0.933	14.768	-0.217	-0.217	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.752	-0.848	17.328	-0.167	-0.167	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.823	-0.935	17.883	-0.309	-0.309	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.048	-0.016	12.007	-0.086	-0.086	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.009	0.013	15.805	0.048	0.048	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.052	0.002	15.223	-0.072	-0.072	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.011	14.645	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.792	-0.872	13.605	-0.655	-0.655	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.006	-0.003	9.874	-0.203	-0.203	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.040	0.019	9.629	-0.201	-0.201	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.906	0.957	10.590	0.645	0.645	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.002	0.004	6.320	-0.465	-0.465	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.057	-0.034	5.836	-0.566	-0.566	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.054	-0.021	6.749	-0.057	-0.057	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.006	0.010	8.934	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.039	-0.020	9.482	0.184	0.184	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.036	-0.018	13.181	-0.038	-0.038	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.074	-0.039	15.418	0.044	0.044	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.842	-0.926	19.033	-0.384	-0.384	0.000	0.000	0.000	0.000
307	A	411	HOH	0	-0.031	-0.035	23.840	0.007	0.007	0.000	0.000	0.000	0.000
308	A	414	HOH	0	-0.003	-0.025	29.123	0.004	0.004	0.000	0.000	0.000	0.000
309	A	420	HOH	0	-0.003	-0.023	41.757	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	422	HOH	0	-0.032	-0.033	29.324	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	424	HOH	0	0.016	-0.019	43.333	0.001	0.001	0.000	0.000	0.000	0.000
312	A	430	HOH	0	-0.019	-0.025	35.315	0.003	0.003	0.000	0.000	0.000	0.000
313	A	435	HOH	0	-0.004	0.002	37.488	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	445	HOH	0	-0.029	-0.021	41.036	0.002	0.002	0.000	0.000	0.000	0.000
315	A	447	HOH	0	-0.055	-0.033	21.294	0.003	0.003	0.000	0.000	0.000	0.000
316	A	449	HOH	0	-0.011	-0.012	33.138	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	450	HOH	0	-0.001	0.005	32.081	0.006	0.006	0.000	0.000	0.000	0.000
318	A	453	HOH	0	-0.037	-0.025	52.275	0.000	0.000	0.000	0.000	0.000	0.000
319	A	460	HOH	0	-0.010	-0.019	41.729	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	467	HOH	0	-0.012	-0.021	16.303	-0.022	-0.022	0.000	0.000	0.000	0.000
321	A	468	HOH	0	0.013	0.014	16.238	0.023	0.023	0.000	0.000	0.000	0.000
322	A	469	HOH	0	0.032	0.025	34.937	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	477	HOH	0	0.039	0.022	54.242	0.000	0.000	0.000	0.000	0.000	0.000
324	A	478	HOH	0	0.001	-0.002	53.269	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	481	HOH	0	0.007	0.000	27.846	0.000	0.000	0.000	0.000	0.000	0.000
326	A	493	HOH	0	0.031	0.018	50.440	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	495	HOH	0	0.012	0.006	41.279	-0.003	-0.003	0.000	0.000	0.000	0.000
328	A	506	HOH	0	0.030	0.018	35.428	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	513	HOH	0	0.009	0.002	19.950	0.016	0.016	0.000	0.000	0.000	0.000
330	A	518	HOH	0	0.015	0.009	39.434	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	530	HOH	0	0.017	0.008	18.655	0.017	0.017	0.000	0.000	0.000	0.000
332	A	534	HOH	0	0.024	0.008	27.133	0.002	0.002	0.000	0.000	0.000	0.000
333	A	551	HOH	0	0.011	0.003	54.408	0.000	0.000	0.000	0.000	0.000	0.000
334	A	556	HOH	0	-0.025	-0.016	53.571	0.000	0.000	0.000	0.000	0.000	0.000

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