FMO DATABASE

FMODB ID: 59VKZ

Calculation Name: 6WQF-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6WQF

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	335
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4403551.914869
FMO2-HF: Nuclear repulsion	4279281.062559
FMO2-HF: Total energy	-124270.852311
FMO2-MP2: Total energy	-124620.248329

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.
-6.236	-2.146	0.482	-2.217	-2.353	-0.008

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 : -0.014 / q_NPA : -0.001

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	-0.003	3.795	-2.211	-0.323	-0.011	-1.033	-0.843	0.005
4	A	4	ARG	1	0.903	0.938	6.726	1.501	1.501	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.813	0.902	9.960	0.423	0.423	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.008	0.019	8.631	0.106	0.106	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.015	0.030	13.345	0.089	0.089	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.008	-0.004	15.748	-0.091	-0.091	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.005	16.573	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.002	19.110	0.022	0.022	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.061	0.042	22.365	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.832	0.889	23.060	0.368	0.368	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.007	0.006	25.443	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.849	-0.905	24.433	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.020	28.607	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	-0.016	30.592	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.022	0.044	30.720	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.009	33.581	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.007	-0.006	37.222	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.015	-0.008	39.614	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.024	-0.006	42.318	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.062	-0.015	45.413	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.005	0.007	48.406	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.001	-0.011	49.362	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.002	44.110	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.031	0.019	41.212	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.039	-0.005	38.955	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.028	-0.019	35.056	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.007	36.772	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.021	-0.009	31.974	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.039	-0.030	35.434	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.006	32.374	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.784	-0.879	36.475	-0.140	-0.140	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.868	-0.925	39.075	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.010	0.000	40.693	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.006	-0.004	39.202	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.010	0.009	37.279	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.004	38.164	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.021	37.877	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.865	0.910	40.523	0.098	0.098	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.075	-0.054	39.841	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.015	43.260	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.049	-0.026	44.925	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.078	-0.023	47.201	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.026	48.325	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.015	-0.021	48.100	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.961	-0.973	49.132	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.793	-0.872	50.643	-0.070	-0.070	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.005	0.004	43.879	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.012	0.031	48.113	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.063	-0.043	50.213	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.036	48.020	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.004	-0.013	51.321	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.023	-0.036	45.812	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.871	-0.942	51.065	-0.076	-0.076	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.843	-0.912	53.715	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.113	-0.076	51.373	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.022	-0.012	50.040	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.035	0.032	53.227	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.834	0.930	56.762	0.063	0.063	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.900	0.962	51.460	0.076	0.076	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.018	0.007	54.761	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.031	0.009	51.761	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.002	-0.003	51.332	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.020	-0.009	52.558	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.006	0.006	46.896	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.012	-0.015	46.971	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.029	0.020	41.729	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.008	-0.006	41.582	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.022	38.340	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.018	38.120	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.037	-0.020	38.741	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	0.000	41.551	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.017	-0.014	42.926	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.003	0.002	41.425	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.937	0.980	45.547	0.085	0.085	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.022	0.012	46.710	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.056	-0.039	48.997	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.006	-0.004	49.537	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.007	48.279	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.006	0.004	47.457	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.010	0.018	46.343	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.021	0.024	41.436	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.034	-0.020	42.033	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.026	-0.008	41.068	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.005	38.378	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.036	-0.021	41.790	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.894	0.948	41.912	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.000	-0.012	43.521	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.874	0.934	44.094	0.095	0.095	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.013	-0.014	42.855	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.862	-0.948	46.038	-0.095	-0.095	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.071	-0.026	42.513	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	-0.001	40.740	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.021	-0.010	34.405	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	-0.004	36.868	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.891	0.942	31.715	0.172	0.172	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.016	31.875	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	-0.002	28.478	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.882	0.905	28.062	0.235	0.235	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.053	-0.029	28.938	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.968	0.980	28.700	0.225	0.225	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.003	0.012	30.693	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.004	-0.013	27.677	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.894	30.895	0.138	0.138	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.012	25.985	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.022	-0.004	27.724	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.001	-0.008	27.095	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.037	0.013	24.237	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.004	0.021	22.320	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.058	-0.043	18.066	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.004	0.004	21.132	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.011	19.417	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.009	21.648	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.009	0.010	24.081	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.038	0.038	26.170	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.029	-0.009	28.574	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.058	0.013	30.819	0.012	0.012	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.003	34.759	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.026	0.015	35.415	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.034	-0.002	32.120	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.005	-0.024	27.741	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.017	28.373	0.009	0.009	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	-0.001	24.258	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.015	-0.005	19.763	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.002	0.007	19.749	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.030	0.017	16.575	0.023	0.023	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.043	-0.003	19.371	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.013	21.161	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.018	0.023	22.916	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.759	0.845	23.166	0.204	0.204	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.057	0.019	26.945	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.055	0.006	29.839	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.045	0.006	31.293	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.002	0.009	31.199	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.018	0.005	26.820	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.858	0.932	25.750	0.174	0.174	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.009	0.017	25.537	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.033	-0.016	26.390	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.003	-0.007	28.189	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.045	31.510	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.013	0.003	34.610	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.085	0.040	37.550	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.047	-0.027	32.530	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.038	-0.011	33.897	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.048	0.018	35.571	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.026	30.044	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.011	28.664	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.037	-0.024	26.186	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.035	-0.036	21.941	0.018	0.018	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.008	21.038	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.017	20.174	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.951	20.301	-0.369	-0.369	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.031	0.001	20.311	0.039	0.039	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.791	-0.884	21.395	-0.270	-0.270	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.054	-0.013	24.442	0.026	0.026	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.012	-0.001	24.684	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.028	-0.022	25.591	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.044	0.007	26.617	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.008	26.745	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.004	0.021	28.593	0.011	0.011	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.027	0.034	30.490	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.023	0.013	31.742	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.001	0.009	33.559	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.014	0.009	36.349	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.832	-0.883	34.450	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.028	0.027	36.173	0.010	0.010	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.012	-0.004	37.677	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.030	-0.021	36.172	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.014	0.018	34.336	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.044	-0.002	31.136	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.031	-0.030	30.613	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.017	32.212	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.026	-0.004	33.909	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.007	34.725	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.843	33.163	-0.158	-0.158	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.013	-0.018	31.962	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.971	-0.975	35.478	-0.125	-0.125	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.011	0.000	37.902	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.035	38.050	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.050	0.005	36.943	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.070	-0.016	30.903	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.036	0.008	34.986	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.067	-0.028	36.787	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.031	-0.013	35.156	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.022	0.002	40.318	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.695	-0.811	41.693	-0.103	-0.103	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.868	0.934	43.031	0.075	0.075	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.006	-0.006	44.342	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.001	-0.011	44.776	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.001	0.000	44.173	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.008	0.014	41.304	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.006	-0.001	40.399	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.009	35.449	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.001	0.001	36.620	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.005	-0.011	33.092	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.770	-0.857	28.671	-0.164	-0.164	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.037	29.446	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.016	-0.005	23.218	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.016	-0.006	22.506	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.020	-0.030	22.032	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.009	20.661	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.008	0.003	18.390	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.003	0.023	17.064	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	-0.010	16.789	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.017	14.852	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.021	-0.013	12.373	-0.026	-0.026	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	-0.001	11.923	-0.017	-0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.011	-0.029	12.193	0.044	0.044	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.033	0.020	8.500	0.018	0.018	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.016	-0.009	7.438	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.021	-0.007	7.922	0.198	0.198	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.042	-0.016	5.309	0.213	0.213	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.048	-0.035	2.776	-3.760	-1.574	0.493	-1.178	-1.500	-0.013
215	A	215	GLY	0	0.019	0.025	4.490	0.933	0.949	0.000	-0.006	-0.010	0.000
216	A	216	ASP	-1	-0.878	-0.931	7.208	0.490	0.490	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.956	0.951	9.855	-0.769	-0.769	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.033	12.919	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.018	0.007	12.338	-0.019	-0.019	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.001	0.021	14.310	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.014	-0.014	17.929	0.025	0.025	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.897	0.942	20.772	-0.175	-0.175	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.042	-0.005	24.452	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.043	-0.010	24.813	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.026	26.369	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.021	-0.040	28.776	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.071	0.020	28.103	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.004	-0.002	30.391	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.855	-0.896	31.987	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.034	-0.010	24.342	0.002	0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.057	0.014	29.553	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.004	31.143	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.020	29.125	0.002	0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	0.003	28.291	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.049	0.015	29.516	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.884	0.968	32.725	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.033	28.672	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.029	-0.006	29.409	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.006	22.865	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.879	-0.893	26.863	-0.115	-0.115	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.009	0.011	27.945	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.040	-0.028	23.840	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.001	-0.035	27.880	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.016	27.581	0.002	0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.807	-0.886	27.344	-0.119	-0.119	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.004	23.939	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.034	-0.014	22.833	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.859	-0.915	22.929	-0.110	-0.110	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.021	-0.004	19.849	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.019	17.691	-0.035	-0.035	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.042	0.036	18.492	0.011	0.011	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.005	-0.016	16.461	0.019	0.019	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.014	12.139	0.005	0.005	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.054	-0.029	14.861	0.044	0.044	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.020	-0.017	17.565	0.039	0.039	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.016	9.126	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.042	-0.042	11.480	0.070	0.070	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.007	0.024	13.840	0.059	0.059	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	-0.001	14.769	0.022	0.022	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.054	0.056	18.353	-0.039	-0.039	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.026	20.397	0.004	0.004	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.011	0.003	21.774	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.794	-0.887	21.448	0.038	0.038	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.018	0.006	14.784	0.021	0.021	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.057	-0.033	19.958	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.010	0.020	22.968	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.009	-0.005	19.306	0.019	0.019	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.016	0.008	20.198	0.005	0.005	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.916	0.944	21.664	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.912	-0.969	23.361	0.059	0.059	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.024	-0.010	18.186	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.059	-0.025	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.058	0.003	25.528	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.007	-0.011	25.624	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.011	0.021	24.461	0.007	0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.001	-0.007	17.025	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.029	-0.014	20.960	0.029	0.029	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.000	21.984	0.021	0.021	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.876	0.952	17.128	-0.184	-0.184	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.012	0.004	13.652	-0.028	-0.028	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.033	-0.009	12.114	0.073	0.073	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.005	6.805	-0.096	-0.096	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.014	0.002	9.960	-0.115	-0.115	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.009	0.012	12.277	-0.036	-0.036	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.028	-0.005	15.248	0.044	0.044	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.017	18.041	0.011	0.011	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.007	-0.007	17.527	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.791	-0.885	15.460	-0.395	-0.395	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.738	-0.823	17.690	-0.232	-0.232	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.795	-0.885	18.068	-0.331	-0.331	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.032	-0.010	12.168	-0.077	-0.077	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.015	0.008	15.819	0.054	0.054	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.055	-0.004	15.208	-0.076	-0.076	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.023	0.013	14.671	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.762	-0.820	13.630	-0.669	-0.669	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.017	0.010	9.662	-0.195	-0.195	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.044	0.028	9.628	-0.197	-0.197	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.851	0.913	10.700	0.684	0.684	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.024	-0.041	7.027	-0.456	-0.456	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.086	-0.044	5.709	-0.747	-0.747	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.031	-0.022	6.757	0.313	0.313	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.043	0.000	8.898	0.098	0.098	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.017	-0.007	9.476	0.200	0.200	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.035	-0.016	13.199	-0.059	-0.059	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.051	-0.033	14.889	0.045	0.045	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.862	-0.910	18.615	-0.398	-0.398	0.000	0.000	0.000	0.000
307	A	401	HOH	0	-0.019	-0.028	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	403	HOH	0	-0.042	-0.045	38.225	0.001	0.001	0.000	0.000	0.000	0.000
309	A	404	HOH	0	-0.030	-0.031	23.883	0.010	0.010	0.000	0.000	0.000	0.000
310	A	405	HOH	0	-0.016	-0.021	15.721	-0.011	-0.011	0.000	0.000	0.000	0.000
311	A	407	HOH	0	-0.017	-0.020	29.229	0.000	0.000	0.000	0.000	0.000	0.000
312	A	408	HOH	0	-0.065	-0.054	21.289	0.006	0.006	0.000	0.000	0.000	0.000
313	A	409	HOH	0	-0.017	-0.020	38.850	0.002	0.002	0.000	0.000	0.000	0.000
314	A	410	HOH	0	-0.030	-0.046	29.315	0.000	0.000	0.000	0.000	0.000	0.000
315	A	411	HOH	0	-0.015	-0.009	12.031	-0.080	-0.080	0.000	0.000	0.000	0.000
316	A	413	HOH	0	-0.029	-0.027	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	414	HOH	0	-0.017	-0.020	35.463	0.003	0.003	0.000	0.000	0.000	0.000
318	A	415	HOH	0	-0.011	-0.004	13.949	-0.057	-0.057	0.000	0.000	0.000	0.000
319	A	416	HOH	0	-0.021	-0.029	16.186	-0.027	-0.027	0.000	0.000	0.000	0.000
320	A	417	HOH	0	-0.040	-0.042	41.226	0.001	0.001	0.000	0.000	0.000	0.000
321	A	418	HOH	0	-0.021	-0.039	16.516	-0.020	-0.020	0.000	0.000	0.000	0.000
322	A	419	HOH	0	-0.020	-0.024	31.932	0.005	0.005	0.000	0.000	0.000	0.000
323	A	420	HOH	0	0.035	0.023	41.553	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	423	HOH	0	-0.007	-0.006	11.591	-0.037	-0.037	0.000	0.000	0.000	0.000
325	A	424	HOH	0	-0.018	-0.024	21.834	0.017	0.017	0.000	0.000	0.000	0.000
326	A	425	HOH	0	0.023	0.015	25.601	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	427	HOH	0	-0.025	-0.024	29.895	0.001	0.001	0.000	0.000	0.000	0.000
328	A	429	HOH	0	-0.031	-0.029	23.074	0.002	0.002	0.000	0.000	0.000	0.000
329	A	430	HOH	0	0.004	-0.005	20.083	0.016	0.016	0.000	0.000	0.000	0.000
330	A	431	HOH	0	0.028	0.017	35.246	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	432	HOH	0	-0.025	-0.017	39.450	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	434	HOH	0	0.052	0.026	13.162	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	435	HOH	0	0.031	0.019	22.316	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	436	HOH	0	-0.001	-0.006	17.765	0.018	0.018	0.000	0.000	0.000	0.000
335	A	437	HOH	0	-0.019	-0.016	26.052	-0.005	-0.005	0.000	0.000	0.000	0.000

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