FMO DATABASE

FMODB ID: LL4R9

Calculation Name: 7JR3-A-Xray170

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JR3

Chain ID: A

ChEMBL ID:

UniProt ID:

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	345
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4359742.983658
FMO2-HF: Nuclear repulsion	4236396.684941
FMO2-HF: Total energy	-123346.298717
FMO2-MP2: Total energy	-123691.486551

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.
-3.304	0.643	1.474	-2.665	-2.755	-0.006

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 : 0.024 / q_NPA : 0.003

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	0.033	0.004	3.783	-1.780	0.593	-0.013	-1.294	-1.066	0.008
4	A	4	ARG	1	0.913	0.948	6.640	2.088	2.088	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.947	0.983	10.004	0.721	0.721	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.001	8.046	0.075	0.075	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.040	0.015	13.054	0.094	0.094	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.033	-0.026	15.256	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.008	-0.005	16.121	0.013	0.013	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.010	-0.021	18.441	0.028	0.028	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.024	0.027	21.911	0.031	0.031	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.898	0.948	22.553	0.242	0.242	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.026	25.002	0.022	0.022	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.794	-0.883	23.787	-0.279	-0.279	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.071	-0.018	27.820	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.041	-0.023	30.089	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.006	29.849	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.021	-0.010	32.730	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.019	0.014	36.323	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.006	38.635	0.007	0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.028	0.012	41.439	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.018	0.009	44.431	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.006	0.006	47.393	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.014	48.334	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.009	0.015	43.002	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.002	-0.009	39.738	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.072	-0.033	37.883	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.015	34.001	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.034	0.007	36.145	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.012	-0.003	31.098	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.034	-0.016	34.642	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.011	-0.011	31.972	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.839	-0.930	35.981	-0.089	-0.089	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.912	-0.950	38.610	-0.080	-0.080	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.030	-0.014	39.978	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.001	-0.002	38.607	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.014	0.005	36.562	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.004	37.338	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.017	37.236	0.007	0.007	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.849	0.905	39.855	0.090	0.090	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.037	-0.026	39.132	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.003	0.001	42.418	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.078	-0.052	44.133	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.095	-0.028	46.946	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	-0.008	48.057	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.010	-0.035	48.660	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.926	-0.950	49.787	-0.071	-0.071	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.812	-0.896	50.741	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.014	-0.003	44.215	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.015	0.006	48.819	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.099	-0.052	50.933	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.041	0.045	48.498	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.026	0.012	51.478	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.021	-0.050	45.655	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.882	-0.936	50.709	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.937	-0.971	52.978	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.081	-0.055	50.786	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.011	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.017	52.146	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.884	0.946	55.622	0.059	0.059	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.911	0.978	51.061	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.043	0.002	53.774	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.005	0.002	50.771	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.009	0.007	50.447	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.054	-0.022	51.550	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.035	0.020	46.080	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.015	0.005	45.204	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.053	0.017	40.897	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.016	-0.010	40.960	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.078	0.044	37.583	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.009	0.014	36.800	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.023	37.472	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	-0.003	40.477	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.038	-0.023	42.024	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	-0.001	39.919	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.952	0.982	44.499	0.064	0.064	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.045	0.026	45.717	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.093	-0.065	47.920	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.018	-0.013	48.889	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.005	-0.009	47.505	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.047	-0.015	46.604	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.044	0.044	45.734	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.056	-0.023	40.478	0.006	0.006	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.025	-0.011	41.378	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.041	-0.025	40.390	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.004	0.012	37.706	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.000	0.000	41.055	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.931	0.970	41.279	0.079	0.079	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	-0.003	42.619	0.006	0.006	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.960	0.988	43.340	0.062	0.062	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.003	-0.004	41.978	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.894	-0.950	45.268	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.022	41.686	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.011	-0.004	40.271	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.020	-0.023	33.790	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.003	0.002	36.416	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.909	0.948	31.246	0.149	0.149	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.037	0.035	31.348	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.022	0.005	28.122	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	LYS	1	1.004	0.987	28.151	0.107	0.107	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.025	-0.008	28.518	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.918	0.946	27.165	0.133	0.133	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.042	0.045	30.165	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.017	-0.002	27.796	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.860	0.941	30.392	0.107	0.107	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.028	25.384	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.064	0.018	26.955	0.011	0.011	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.013	-0.019	26.522	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.016	23.631	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.043	-0.020	21.225	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.052	-0.045	17.722	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.010	-0.002	20.783	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.016	-0.011	18.863	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.020	21.096	0.044	0.044	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.001	23.127	-0.032	-0.032	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.033	0.035	25.200	0.026	0.026	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.033	0.011	27.434	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	0.012	29.552	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.005	0.006	33.661	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.013	34.689	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.072	-0.034	32.052	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.027	27.018	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.033	-0.004	27.254	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.006	-0.009	23.249	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.016	-0.006	18.773	0.021	0.021	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.016	-0.001	18.756	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.030	0.044	15.935	0.049	0.049	0.000	0.000	0.000	0.000
128	A	128	CYS	0	0.000	0.010	19.093	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.017	20.749	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.033	0.019	22.450	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.750	0.854	22.697	0.230	0.230	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.007	0.000	26.148	0.008	0.008	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.034	0.004	29.187	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.001	-0.010	30.643	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.005	0.006	30.449	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	-0.013	26.258	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.959	0.987	24.732	0.242	0.242	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.033	0.024	24.785	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.046	-0.040	25.484	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	-0.015	27.241	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.061	0.037	30.420	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.044	0.010	33.383	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.029	0.013	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.027	0.018	31.616	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.026	0.005	33.048	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.056	0.009	34.795	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.053	-0.023	29.231	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.015	27.912	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.020	25.578	-0.023	-0.023	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.039	-0.040	21.608	0.023	0.023	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.001	20.212	-0.068	-0.068	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.055	-0.022	19.918	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.868	-0.926	19.581	-0.247	-0.247	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.036	-0.025	19.500	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.912	-0.961	21.746	-0.167	-0.167	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.083	-0.028	23.736	0.014	0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.007	-0.006	24.330	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.000	-0.006	24.937	0.028	0.028	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.031	0.005	26.002	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.010	0.006	26.132	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.034	0.015	28.188	0.009	0.009	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.028	0.035	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.016	0.007	31.190	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.023	-0.001	33.043	0.011	0.011	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.011	0.005	35.533	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.880	-0.945	33.721	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.050	-0.015	34.438	0.011	0.011	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.023	-0.007	36.264	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.056	-0.032	33.484	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.044	0.039	32.645	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.067	-0.005	29.493	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.030	-0.017	29.567	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.047	0.013	31.637	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	-0.002	33.523	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.028	-0.002	34.321	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.725	-0.846	32.616	-0.126	-0.126	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.041	-0.042	31.378	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.869	-0.910	34.727	-0.092	-0.092	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	-0.004	37.132	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.033	-0.018	37.646	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.046	-0.001	36.514	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.052	-0.021	30.355	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.057	0.015	34.499	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.108	-0.042	36.119	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.003	0.005	34.744	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.055	-0.027	39.727	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.689	-0.812	41.556	-0.100	-0.100	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.970	0.991	42.926	0.081	0.081	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.001	0.010	44.353	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.038	-0.029	44.385	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.013	-0.013	44.715	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.029	0.021	40.565	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	-0.017	38.846	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.014	-0.001	33.836	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.002	0.009	35.774	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.022	-0.022	34.537	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.775	-0.873	28.183	-0.171	-0.171	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.058	-0.079	28.954	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.019	-0.009	22.839	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.027	-0.015	21.882	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.001	-0.056	21.471	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.027	0.006	20.048	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.027	0.026	17.820	0.020	0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.020	0.009	16.548	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.010	16.362	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.026	0.020	14.564	0.033	0.033	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.018	0.009	11.828	0.058	0.058	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.004	-0.004	11.571	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.022	-0.029	12.108	0.068	0.068	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.060	0.026	8.051	0.157	0.157	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.012	-0.010	7.187	0.074	0.074	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.043	-0.010	8.404	0.251	0.251	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.055	-0.026	5.309	0.321	0.321	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.035	-0.020	2.521	-1.480	0.046	1.487	-1.369	-1.644	-0.014
215	A	215	GLY	0	-0.014	0.003	5.015	-0.192	-0.144	0.000	-0.002	-0.045	0.000
216	A	216	ASP	-1	-0.844	-0.908	7.730	-0.344	-0.344	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.952	0.945	10.199	-0.637	-0.637	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.063	-0.039	13.552	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.015	0.011	12.829	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.005	14.634	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.040	-0.033	18.556	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.977	0.990	22.078	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.065	-0.023	24.422	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.062	0.028	24.648	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.048	-0.027	26.152	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.014	0.016	28.403	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.077	0.030	27.390	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.007	-0.011	29.796	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.873	-0.940	31.753	0.014	0.014	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.062	-0.029	24.337	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.057	0.002	29.043	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.007	30.791	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.024	-0.015	28.201	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.004	0.004	27.867	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.032	0.016	28.994	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.895	0.958	32.437	0.039	0.039	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.047	-0.035	28.143	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.028	-0.013	28.793	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.016	0.015	21.778	-0.017	-0.017	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.854	-0.849	26.536	-0.097	-0.097	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.017	0.020	27.391	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.022	-0.008	23.222	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.024	0.006	27.094	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.027	26.949	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.817	-0.890	26.920	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.017	0.015	23.475	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.032	-0.019	22.402	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.797	-0.892	22.545	0.050	0.050	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.060	-0.026	19.963	0.008	0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.024	17.159	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.027	0.027	18.124	0.036	0.036	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.027	-0.030	16.400	0.045	0.045	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.066	0.039	11.753	0.055	0.055	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.056	-0.036	14.467	0.076	0.076	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.021	-0.025	17.136	0.046	0.046	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.008	8.807	-0.141	-0.141	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.056	-0.041	11.256	0.117	0.117	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.013	13.709	0.023	0.023	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.014	0.002	14.823	-0.028	-0.028	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.051	0.047	18.095	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.033	19.888	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.021	21.210	-0.013	-0.013	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.834	-0.910	21.241	0.149	0.149	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.032	0.000	14.748	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.040	-0.023	19.783	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.019	0.013	22.777	-0.017	-0.017	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.025	-0.016	19.352	0.001	0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.007	0.007	20.238	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.967	0.986	21.710	-0.028	-0.028	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.912	-0.960	23.553	0.015	0.015	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.045	-0.017	18.366	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.029	-0.004	22.863	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.085	-0.036	25.528	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.035	-0.023	25.443	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.027	23.922	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.009	-0.008	17.510	0.016	0.016	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.028	20.725	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.013	0.000	21.473	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.866	0.952	16.689	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.002	-0.006	13.712	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.002	0.002	12.216	0.061	0.061	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.001	0.007	6.874	-0.100	-0.100	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.023	-0.002	9.771	-0.131	-0.131	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.024	-0.014	11.839	0.040	0.040	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.004	14.999	0.049	0.049	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.052	-0.028	17.881	0.046	0.046	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.019	-0.017	17.645	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.849	-0.915	14.704	-0.463	-0.463	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.749	-0.846	17.028	-0.242	-0.242	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.839	-0.924	17.693	-0.330	-0.330	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.022	-0.018	12.170	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.012	0.013	15.461	0.046	0.046	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.028	-0.015	14.984	-0.048	-0.048	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.000	0.019	14.427	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.760	-0.861	13.403	-0.555	-0.555	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.014	-0.021	9.459	-0.188	-0.188	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.001	-0.005	9.487	-0.076	-0.076	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.862	0.953	10.092	0.725	0.725	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.057	-0.042	6.404	-0.424	-0.424	0.000	0.000	0.000	0.000
300	A	300	CYS	-1	-0.909	-0.922	5.043	-0.910	-0.910	0.000	0.000	0.000	0.000
301	A	409	HOH	0	-0.016	-0.040	31.507	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	424	HOH	0	-0.009	-0.022	28.397	0.003	0.003	0.000	0.000	0.000	0.000
303	A	440	HOH	0	0.028	0.008	20.090	0.015	0.015	0.000	0.000	0.000	0.000
304	A	443	HOH	0	-0.038	-0.032	36.355	0.003	0.003	0.000	0.000	0.000	0.000
305	A	447	HOH	0	-0.050	-0.036	20.823	0.012	0.012	0.000	0.000	0.000	0.000
306	A	453	HOH	0	-0.047	-0.039	34.191	0.000	0.000	0.000	0.000	0.000	0.000
307	A	456	HOH	0	-0.085	-0.065	28.409	0.000	0.000	0.000	0.000	0.000	0.000
308	A	462	HOH	0	-0.018	-0.013	36.610	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	463	HOH	0	-0.011	-0.027	15.990	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	464	HOH	0	-0.001	-0.016	23.319	0.003	0.003	0.000	0.000	0.000	0.000
311	A	469	HOH	0	-0.057	-0.046	28.939	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	471	HOH	0	-0.016	-0.016	34.763	0.001	0.001	0.000	0.000	0.000	0.000
313	A	472	HOH	0	-0.039	-0.036	23.471	0.003	0.003	0.000	0.000	0.000	0.000
314	A	477	HOH	0	-0.003	-0.007	28.660	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	486	HOH	0	-0.047	-0.027	23.730	0.003	0.003	0.000	0.000	0.000	0.000
316	A	492	HOH	0	-0.029	-0.030	40.758	0.000	0.000	0.000	0.000	0.000	0.000
317	A	495	HOH	0	-0.012	-0.014	32.825	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	502	HOH	0	-0.030	-0.025	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	506	HOH	0	0.003	0.010	15.708	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	508	HOH	0	0.004	0.006	17.654	0.019	0.019	0.000	0.000	0.000	0.000
321	A	511	HOH	0	0.003	-0.007	30.059	0.005	0.005	0.000	0.000	0.000	0.000
322	A	519	HOH	0	-0.021	-0.015	38.415	0.001	0.001	0.000	0.000	0.000	0.000
323	A	525	HOH	0	0.003	0.005	31.818	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	528	HOH	0	-0.018	-0.012	31.577	0.002	0.002	0.000	0.000	0.000	0.000
325	A	529	HOH	0	-0.017	-0.018	43.178	0.001	0.001	0.000	0.000	0.000	0.000
326	A	531	HOH	0	0.042	0.012	35.701	0.002	0.002	0.000	0.000	0.000	0.000
327	A	537	HOH	0	0.003	0.006	35.106	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	541	HOH	0	0.010	0.005	41.090	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	546	HOH	0	-0.028	-0.010	11.468	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	549	HOH	0	-0.022	-0.016	31.767	0.000	0.000	0.000	0.000	0.000	0.000
331	A	550	HOH	0	0.011	0.016	30.428	0.000	0.000	0.000	0.000	0.000	0.000
332	A	556	HOH	0	0.038	0.022	41.383	0.000	0.000	0.000	0.000	0.000	0.000
333	A	567	HOH	0	0.033	0.020	34.118	0.000	0.000	0.000	0.000	0.000	0.000
334	A	569	HOH	0	0.003	0.002	24.969	0.000	0.000	0.000	0.000	0.000	0.000
335	A	570	HOH	0	-0.004	-0.003	45.865	0.002	0.002	0.000	0.000	0.000	0.000
336	A	577	HOH	0	0.029	0.018	24.796	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	593	HOH	0	0.010	-0.005	13.530	-0.066	-0.066	0.000	0.000	0.000	0.000
338	A	598	HOH	0	0.038	0.026	41.489	0.000	0.000	0.000	0.000	0.000	0.000
339	A	613	HOH	0	0.044	0.019	25.662	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	619	HOH	0	0.029	0.012	19.269	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	623	HOH	0	-0.008	0.010	33.872	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	626	HOH	0	0.049	0.024	36.765	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	627	HOH	0	0.008	0.005	18.169	0.013	0.013	0.000	0.000	0.000	0.000
344	A	699	HOH	0	-0.001	0.000	29.248	0.003	0.003	0.000	0.000	0.000	0.000
345	A	716	HOH	0	0.004	0.001	37.524	-0.002	-0.002	0.000	0.000	0.000	0.000

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