FMO DATABASE

FMODB ID: 4NV4N

Calculation Name: 6WTM-A-Xray89

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: 2020-07-06

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4410176.786166
FMO2-HF: Nuclear repulsion	4285981.65557
FMO2-HF: Total energy	-124195.130596
FMO2-MP2: Total energy	-124544.501744

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.
-4.18	-0.25	0.846	-2.288	-2.487	-0.009

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 : -0.001 / q_NPA : 0.007

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	0.006	-0.006	3.795	-2.647	-0.470	-0.010	-1.205	-0.962	0.007
4	A	4	ARG	1	0.924	0.949	6.656	1.461	1.461	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.887	0.946	9.719	0.298	0.298	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.009	8.576	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.019	13.259	0.068	0.068	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.029	-0.028	15.796	-0.068	-0.068	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	-0.002	16.392	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.004	-0.029	18.890	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.034	0.030	22.220	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.790	0.872	23.192	0.248	0.248	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.022	0.013	25.428	0.019	0.019	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.836	-0.902	24.147	-0.249	-0.249	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.089	-0.035	28.367	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.015	-0.009	30.440	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.041	0.018	30.440	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.008	33.329	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.003	-0.001	36.958	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.016	39.299	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.023	42.101	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.042	-0.002	45.122	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.003	0.004	48.065	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.009	-0.022	48.307	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.033	0.008	43.667	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.021	40.575	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.064	-0.031	38.415	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.031	-0.015	34.642	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.026	0.005	36.673	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.018	-0.010	31.411	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.018	-0.013	35.250	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.006	-0.002	32.352	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.790	-0.887	36.455	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.826	-0.885	39.064	-0.078	-0.078	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.020	-0.009	40.452	0.005	0.005	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.003	39.010	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.006	0.010	36.895	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.022	0.005	37.757	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.023	0.015	37.374	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.880	0.924	40.059	0.065	0.065	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.008	-0.013	39.103	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.010	0.006	42.687	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.072	-0.035	44.294	0.002	0.002	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.070	-0.021	46.619	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.008	-0.011	47.406	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.014	47.140	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.890	-0.956	48.290	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.876	50.059	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.005	0.004	43.397	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.002	0.021	47.545	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.093	-0.061	49.763	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.007	0.032	47.625	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.001	0.004	50.862	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.054	-0.021	45.323	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.870	-0.940	50.288	-0.052	-0.052	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.775	-0.882	53.028	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.030	50.811	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.023	49.114	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.010	0.008	52.361	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.770	0.885	55.675	0.043	0.043	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.858	0.950	50.770	0.056	0.056	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.034	0.009	54.226	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.028	0.019	51.370	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.018	50.995	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.026	-0.005	52.220	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.024	0.010	46.771	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.026	-0.012	46.860	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.045	0.017	41.580	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.046	-0.023	41.313	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.065	0.028	37.936	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.024	37.263	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.016	-0.016	37.920	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	-0.001	40.616	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.018	0.018	42.415	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.010	-0.003	40.712	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.932	0.968	45.296	0.063	0.063	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.027	0.016	46.444	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.038	48.734	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.002	-0.003	49.576	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.021	47.833	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.024	0.004	46.826	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.021	45.841	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.013	0.014	41.327	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.014	-0.007	41.721	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.015	0.012	40.597	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.019	-0.003	37.937	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.008	-0.011	41.323	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.936	41.489	0.068	0.068	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.006	-0.020	43.012	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.840	0.919	43.853	0.068	0.068	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	-0.014	42.627	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.938	-0.977	45.940	-0.065	-0.065	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.028	-0.007	42.660	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.003	40.603	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.028	-0.025	34.336	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.003	0.008	36.856	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.895	0.947	31.698	0.146	0.146	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.003	0.005	31.832	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.006	0.008	28.525	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.015	0.999	29.010	0.123	0.123	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.063	-0.048	28.996	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.922	0.949	26.445	0.158	0.158	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.013	0.010	30.528	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.008	27.988	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.893	30.739	0.082	0.082	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.041	-0.016	25.714	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.008	-0.009	27.361	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	-0.004	26.808	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.011	24.131	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.009	0.023	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.060	-0.045	18.035	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.018	-0.008	21.087	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.027	0.020	19.116	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.011	21.360	0.030	0.030	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.012	23.740	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.036	0.037	25.836	0.022	0.022	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.038	-0.008	28.134	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.031	0.012	30.604	0.011	0.011	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.009	-0.011	34.464	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.018	35.277	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.019	32.698	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.020	27.421	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.017	28.094	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	-0.001	23.949	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.022	-0.010	19.490	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.005	0.001	19.324	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.062	0.041	16.583	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.009	0.006	19.170	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.017	0.010	21.067	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.003	0.024	22.745	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.757	0.847	23.238	0.115	0.115	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.050	0.021	26.646	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.037	0.005	29.610	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.031	0.007	30.969	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	0.004	30.963	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.003	-0.004	26.593	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.891	0.946	25.628	0.113	0.113	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.027	0.010	25.318	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.026	-0.012	26.516	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.019	-0.016	28.208	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.053	31.440	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.056	0.022	34.363	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.029	37.142	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.000	32.246	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.035	-0.006	33.635	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.064	0.010	35.154	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.050	-0.017	29.723	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.009	28.437	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.028	-0.024	25.842	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.024	-0.034	21.898	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.016	-0.005	20.625	-0.046	-0.046	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.011	20.227	0.024	0.024	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.940	-0.967	20.043	-0.215	-0.215	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.015	0.003	20.323	0.028	0.028	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.846	-0.918	21.578	-0.180	-0.180	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.033	0.009	24.724	0.017	0.017	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.012	-0.006	24.694	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.020	25.314	0.025	0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.049	0.013	26.325	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.012	0.015	26.342	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.001	0.028	28.208	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.032	0.034	30.081	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.014	0.014	31.428	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.781	0.885	33.164	0.101	0.101	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.018	0.005	35.702	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.825	-0.889	34.333	-0.107	-0.107	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.014	0.013	36.056	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.019	-0.004	37.647	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.026	-0.022	36.106	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.024	34.534	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.055	-0.011	30.927	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.024	-0.015	30.350	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.040	0.016	32.043	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.024	-0.007	33.596	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.051	-0.019	34.396	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.729	-0.841	32.844	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.022	-0.022	31.701	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.928	-0.958	35.279	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.013	-0.003	37.477	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.021	37.833	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.035	-0.005	36.663	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.067	-0.011	30.602	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.032	0.007	34.712	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.063	-0.026	36.511	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.011	0.000	34.853	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.046	0.027	40.053	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.717	-0.797	41.422	-0.070	-0.070	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.880	0.948	42.750	0.048	0.048	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.002	0.004	43.987	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.009	-0.014	44.500	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.023	-0.012	43.789	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.002	40.815	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.019	40.294	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.018	35.154	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.011	-0.007	36.752	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.017	-0.005	33.581	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.828	-0.898	28.761	-0.089	-0.089	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.028	-0.046	29.221	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.010	22.850	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.020	-0.007	22.354	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.027	-0.027	21.774	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.007	20.494	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.020	0.013	18.307	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.012	0.023	16.846	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.011	-0.007	16.415	0.013	0.013	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.021	0.018	14.974	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.005	0.002	12.139	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.016	0.004	11.673	0.027	0.027	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.008	-0.031	12.007	0.059	0.059	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.012	0.012	8.434	0.058	0.058	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.001	-0.007	7.103	0.037	0.037	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.015	0.000	8.033	0.249	0.249	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.013	5.216	0.207	0.207	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.043	2.579	-2.838	-1.076	0.856	-1.079	-1.538	-0.016
215	A	215	GLY	0	0.016	0.018	4.524	1.029	1.020	0.000	-0.004	0.013	0.000
216	A	216	ASP	-1	-0.879	-0.950	7.451	0.397	0.397	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.926	0.943	10.038	-0.919	-0.919	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.047	-0.017	13.114	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.020	0.004	12.436	-0.040	-0.040	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.016	0.005	14.165	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.008	0.009	17.998	0.007	0.007	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.912	0.952	21.770	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.035	-0.014	24.238	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.031	-0.019	24.452	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.043	25.927	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.030	0.020	28.469	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.037	27.744	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.007	-0.005	29.976	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.828	-0.885	31.023	0.041	0.041	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.002	0.002	24.410	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.047	0.006	29.122	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.018	0.003	30.924	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.004	-0.006	28.533	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.006	-0.002	28.271	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.013	-0.006	29.262	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.933	0.978	32.472	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.036	-0.024	28.156	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.012	0.007	28.918	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.012	-0.011	22.406	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.874	-0.885	26.762	-0.047	-0.047	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.014	0.007	27.585	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.007	-0.002	23.597	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.020	-0.012	27.535	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.018	-0.009	27.300	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.845	-0.914	27.191	-0.036	-0.036	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.005	23.821	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.021	-0.014	22.747	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.834	-0.910	22.715	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.067	-0.030	19.968	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.020	17.442	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.033	0.028	18.249	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.003	-0.012	16.356	0.023	0.023	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.005	0.010	12.205	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.022	14.590	0.045	0.045	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.020	17.053	0.030	0.030	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.050	-0.023	9.687	0.046	0.046	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.027	-0.035	11.066	0.056	0.056	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.020	13.557	0.037	0.037	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.002	14.447	0.002	0.002	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.062	0.058	17.876	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.024	19.988	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.007	-0.007	21.254	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.797	-0.886	20.909	0.113	0.113	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.034	-0.001	14.417	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.032	19.565	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.015	0.022	22.611	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.002	-0.004	19.117	0.010	0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.002	0.001	19.945	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.869	0.940	21.465	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.847	-0.935	23.590	0.084	0.084	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.037	-0.011	18.082	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.060	-0.019	22.700	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.093	-0.045	25.430	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.040	-0.018	25.591	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.016	24.563	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.006	-0.006	17.388	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.093	-0.052	21.415	0.019	0.019	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.020	0.009	22.629	0.012	0.012	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.892	0.977	17.716	-0.180	-0.180	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.018	0.001	14.308	-0.032	-0.032	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	-0.010	12.091	0.069	0.069	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.019	-0.008	6.743	-0.086	-0.086	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.003	10.198	-0.130	-0.130	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.017	0.008	12.739	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	0.006	15.539	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.023	-0.009	18.274	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.006	-0.010	17.605	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.816	-0.900	14.658	-0.219	-0.219	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.744	-0.832	17.373	-0.116	-0.116	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.801	-0.903	17.917	-0.229	-0.229	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.050	-0.020	11.818	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.000	-0.012	15.811	0.047	0.047	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.001	15.228	-0.045	-0.045	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.035	0.015	14.650	-0.022	-0.022	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.779	-0.835	13.677	-0.403	-0.403	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.004	0.005	9.942	-0.134	-0.134	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.045	0.023	9.632	-0.100	-0.100	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.887	0.943	10.590	0.436	0.436	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.011	-0.012	6.353	-0.366	-0.366	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.064	-0.037	5.837	-0.374	-0.374	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.063	-0.028	6.747	0.207	0.207	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.001	0.013	8.933	0.039	0.039	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.042	-0.020	9.473	0.098	0.098	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.030	-0.017	13.090	-0.059	-0.059	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.085	-0.043	14.968	0.032	0.032	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.786	-0.875	18.816	-0.222	-0.222	0.000	0.000	0.000	0.000
307	A	411	HOH	0	-0.044	-0.037	23.588	0.007	0.007	0.000	0.000	0.000	0.000
308	A	414	HOH	0	-0.010	-0.027	29.084	0.003	0.003	0.000	0.000	0.000	0.000
309	A	420	HOH	0	0.000	-0.007	41.747	0.000	0.000	0.000	0.000	0.000	0.000
310	A	422	HOH	0	-0.028	-0.028	29.216	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	424	HOH	0	-0.008	-0.046	43.249	0.001	0.001	0.000	0.000	0.000	0.000
312	A	430	HOH	0	-0.026	-0.026	35.264	0.002	0.002	0.000	0.000	0.000	0.000
313	A	435	HOH	0	0.008	0.002	37.554	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	445	HOH	0	-0.025	-0.020	41.103	0.001	0.001	0.000	0.000	0.000	0.000
315	A	447	HOH	0	-0.066	-0.055	21.391	0.005	0.005	0.000	0.000	0.000	0.000
316	A	449	HOH	0	-0.020	-0.027	33.176	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	450	HOH	0	-0.025	-0.028	31.596	0.003	0.003	0.000	0.000	0.000	0.000
318	A	453	HOH	0	-0.043	-0.032	52.138	0.000	0.000	0.000	0.000	0.000	0.000
319	A	460	HOH	0	-0.026	-0.033	41.709	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	467	HOH	0	-0.024	-0.040	16.319	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	468	HOH	0	-0.011	-0.007	15.863	0.024	0.024	0.000	0.000	0.000	0.000
322	A	469	HOH	0	-0.028	-0.041	34.258	0.000	0.000	0.000	0.000	0.000	0.000
323	A	477	HOH	0	0.018	0.006	53.615	0.000	0.000	0.000	0.000	0.000	0.000
324	A	478	HOH	0	-0.004	-0.004	53.507	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	481	HOH	0	-0.006	-0.021	27.175	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	493	HOH	0	0.004	-0.006	50.505	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	495	HOH	0	0.006	-0.007	41.301	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	506	HOH	0	0.027	0.014	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	513	HOH	0	0.007	-0.001	19.725	0.012	0.012	0.000	0.000	0.000	0.000
330	A	518	HOH	0	-0.010	-0.010	39.341	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	530	HOH	0	-0.011	-0.014	18.051	0.012	0.012	0.000	0.000	0.000	0.000
332	A	534	HOH	0	-0.023	-0.024	27.841	0.002	0.002	0.000	0.000	0.000	0.000
333	A	551	HOH	0	0.019	0.005	54.634	0.000	0.000	0.000	0.000	0.000	0.000
334	A	556	HOH	0	0.011	0.002	52.645	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 )