FMO DATABASE

FMODB ID: 3NRRL

Calculation Name: 7JOY-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7JOY

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2020-11-16

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	360
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4531820.582101
FMO2-HF: Nuclear repulsion	4406045.998233
FMO2-HF: Total energy	-125774.583868
FMO2-MP2: Total energy	-126128.808809

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.
-17.018	-21.334	21.023	-9.867	-6.839	-0.017

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 : 0.002 / q_NPA : 0.030

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	0.010	0.005	3.786	-1.549	0.587	-0.021	-1.187	-0.928	0.006
4	A	4	ARG	1	0.955	0.972	6.723	2.481	2.481	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.901	0.969	10.086	0.762	0.762	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.027	-0.003	8.500	0.081	0.081	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.011	0.012	13.317	0.115	0.115	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	0.000	15.467	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.007	-0.006	16.182	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.005	18.697	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.026	22.142	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.824	0.881	22.486	0.423	0.423	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.026	25.089	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.872	24.139	-0.441	-0.441	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.005	28.264	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.022	30.114	0.025	0.025	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.025	0.027	30.303	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	0.009	33.198	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	-0.005	36.837	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.011	-0.012	39.157	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.047	0.028	41.921	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.056	-0.010	45.054	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.017	0.017	48.023	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.000	-0.016	48.976	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.048	-0.003	44.147	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.018	40.672	0.004	0.004	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.062	-0.022	38.581	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.024	-0.013	34.609	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.016	-0.002	36.655	0.007	0.007	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.007	-0.007	31.086	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.028	-0.021	35.011	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.030	0.022	31.833	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.735	-0.825	35.930	-0.159	-0.159	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.858	-0.912	38.484	-0.131	-0.131	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.008	-0.001	39.913	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.003	38.760	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.033	-0.020	36.637	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.028	0.010	37.503	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.033	37.492	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.797	0.865	40.129	0.131	0.131	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.044	-0.023	39.619	0.010	0.010	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.050	0.019	42.789	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.049	-0.028	44.535	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.066	-0.016	47.159	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.002	-0.015	48.405	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.010	-0.056	48.950	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.896	-0.926	49.981	-0.104	-0.104	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.839	-0.889	50.740	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.029	-0.013	44.811	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.012	0.014	48.011	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.017	-0.026	50.094	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.050	48.328	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.048	0.023	51.201	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.056	-0.020	45.681	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.882	-0.921	50.753	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.837	-0.881	53.006	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.008	-0.003	51.296	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.023	48.816	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.028	-0.012	52.283	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.771	0.858	55.793	0.083	0.083	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.903	0.976	51.616	0.108	0.108	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.012	-0.022	54.372	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.019	0.003	50.925	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.035	0.007	50.733	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.033	-0.002	52.106	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.004	0.007	46.391	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.007	45.756	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	0.005	41.259	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.025	-0.013	41.689	0.009	0.009	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.036	37.903	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.022	38.055	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.070	-0.046	38.629	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.021	0.009	41.645	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.024	0.001	42.681	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.013	0.008	40.313	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.946	44.855	0.114	0.114	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.023	45.920	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.040	-0.029	48.204	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.011	-0.004	48.832	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	1	0.856	0.933	47.564	0.100	0.100	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.005	46.774	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.020	0.022	45.735	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.027	41.111	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.007	-0.007	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.037	-0.006	40.724	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.015	0.018	37.848	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.045	-0.028	41.236	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.861	0.925	41.083	0.128	0.128	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.015	42.757	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.861	0.935	43.471	0.114	0.114	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.002	-0.012	42.100	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.833	-0.915	45.339	-0.120	-0.120	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.061	-0.022	42.023	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.000	40.268	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.025	-0.025	34.082	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.000	0.001	36.593	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.913	0.960	31.620	0.227	0.227	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.003	0.015	31.416	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.014	0.028	27.895	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.887	0.921	28.221	0.227	0.227	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.041	-0.042	28.353	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.961	0.992	26.978	0.241	0.241	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.001	0.011	30.286	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.008	27.566	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.824	0.899	31.040	0.157	0.157	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.042	-0.020	26.047	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.052	0.015	27.689	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.016	-0.023	26.969	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.015	23.933	0.016	0.016	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.066	-0.030	20.695	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.022	-0.037	18.217	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	0.007	21.274	0.024	0.024	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.014	0.012	19.184	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.005	0.003	21.436	0.052	0.052	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.010	0.019	23.747	-0.039	-0.039	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.035	0.030	25.700	0.039	0.039	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.046	-0.014	28.141	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.004	-0.015	30.572	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.013	-0.015	34.514	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.036	0.020	35.191	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.063	-0.023	32.602	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.008	-0.017	27.444	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.055	-0.017	28.241	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.024	0.006	24.127	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.013	19.520	0.028	0.028	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.008	19.511	-0.059	-0.059	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.000	0.003	16.648	0.057	0.057	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.015	-0.005	19.447	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.031	0.015	21.162	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.004	0.035	22.900	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.745	0.838	22.917	0.302	0.302	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.035	0.009	26.599	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	-0.002	29.643	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.016	-0.020	31.131	0.008	0.008	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.006	-0.002	30.904	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.002	-0.002	26.762	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.940	25.153	0.305	0.305	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.026	0.017	25.272	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.015	-0.001	26.258	0.020	0.020	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.010	0.007	28.077	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.065	0.044	31.347	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.007	0.001	34.469	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.048	0.027	37.298	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.011	0.005	32.243	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.018	0.010	33.628	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.048	-0.005	35.210	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.060	-0.021	29.734	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.012	28.268	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.019	-0.021	25.797	-0.031	-0.031	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.033	21.564	0.034	0.034	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.045	0.008	20.848	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.053	-0.020	19.836	0.036	0.036	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.878	-0.946	19.911	-0.349	-0.349	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.016	0.010	20.255	0.036	0.036	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.796	-0.897	21.131	-0.276	-0.276	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.042	0.005	23.852	0.015	0.015	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.023	0.023	24.504	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.034	-0.031	25.059	0.042	0.042	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	0.011	26.212	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.003	26.549	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.019	28.453	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.046	0.042	30.318	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.007	0.000	31.496	0.009	0.009	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.043	-0.025	33.317	0.016	0.016	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.020	-0.011	36.012	0.009	0.009	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.814	-0.884	34.346	-0.245	-0.245	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.016	0.001	35.425	0.014	0.014	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.001	37.112	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.055	-0.032	34.827	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.030	0.027	33.695	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.043	-0.005	30.378	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.044	-0.031	30.322	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.039	0.009	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.043	0.005	33.810	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.002	34.647	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.732	-0.844	32.929	-0.188	-0.188	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.028	-0.030	31.577	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.844	-0.867	35.098	-0.133	-0.133	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.018	0.007	37.647	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.003	-0.014	38.147	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.052	0.002	36.893	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.074	-0.011	30.899	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.039	0.010	34.839	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.073	-0.031	36.591	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.004	0.004	34.999	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	0.009	40.355	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.792	41.890	-0.138	-0.138	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.826	0.907	43.201	0.116	0.116	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.009	0.008	44.728	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.033	0.012	45.656	0.005	0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.020	-0.011	45.275	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.001	0.007	41.399	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.019	-0.005	39.701	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.005	0.014	34.720	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.028	0.022	36.573	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.007	-0.005	33.862	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.794	-0.881	28.250	-0.232	-0.232	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.006	0.003	28.685	0.014	0.014	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.041	-0.024	22.793	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.049	-0.013	22.185	0.025	0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.041	-0.014	21.642	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.003	0.000	20.661	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.018	-0.023	18.191	0.017	0.017	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.016	16.814	-0.046	-0.046	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.017	-0.008	16.524	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.006	0.006	15.018	0.040	0.040	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.008	-0.007	12.066	0.071	0.071	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.022	0.011	11.775	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.014	-0.036	12.287	0.090	0.090	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.017	8.459	0.181	0.181	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.001	7.275	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.028	-0.013	8.074	0.353	0.353	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.031	-0.008	5.146	0.487	0.487	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.055	-0.036	2.689	-3.263	-1.333	0.762	-1.240	-1.452	-0.012
215	A	215	GLY	0	0.008	0.012	4.769	0.372	0.428	-0.001	-0.004	-0.051	0.000
216	A	216	ASP	-1	-0.843	-0.909	7.255	-0.057	-0.057	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.981	0.963	9.239	-1.206	-1.206	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.073	-0.040	12.439	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.013	0.011	12.369	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.012	14.385	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.022	-0.029	17.869	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.962	0.979	21.600	-0.187	-0.187	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.070	-0.024	24.260	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.094	0.048	24.748	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.016	26.165	-0.012	-0.012	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	0.005	28.525	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.074	0.024	27.762	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	-0.008	30.148	-0.014	-0.014	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.886	-0.938	31.768	0.036	0.036	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.026	0.023	24.182	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.029	0.006	29.190	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.017	0.002	30.775	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.012	29.068	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.035	0.011	27.484	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.025	0.005	28.901	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.890	0.954	32.073	0.019	0.019	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.012	-0.002	27.927	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.042	-0.016	28.762	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.030	0.013	22.282	-0.024	-0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.883	-0.943	25.464	-0.154	-0.154	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.006	0.009	27.585	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.028	0.027	23.523	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	-0.011	27.405	0.017	0.017	0.000	0.000	0.000	0.000
244	A	244	GLN	0	-0.009	-0.027	27.581	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.924	27.632	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.001	0.015	24.016	0.006	0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.012	23.039	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.867	-0.924	23.218	0.014	0.014	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	-0.007	20.660	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.031	-0.020	17.761	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.032	18.691	0.036	0.036	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.024	-0.024	17.501	0.046	0.046	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.019	0.017	12.272	0.046	0.046	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.047	-0.021	14.900	0.095	0.095	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.010	-0.017	17.623	0.062	0.062	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.051	-0.019	11.106	0.042	0.042	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.037	-0.038	11.285	0.138	0.138	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.011	0.010	13.819	0.086	0.086	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.011	0.010	14.823	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.055	0.051	18.084	-0.052	-0.052	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.077	0.032	20.383	0.000	0.000	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.003	-0.013	21.494	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.953	-0.962	20.563	0.275	0.275	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.063	0.030	14.697	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.080	-0.038	19.810	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.004	0.001	22.917	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.012	0.011	19.181	0.010	0.010	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.002	20.157	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.877	0.926	21.659	-0.068	-0.068	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.908	-0.942	23.166	0.136	0.136	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.012	-0.006	17.810	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.053	-0.021	22.388	-0.018	-0.018	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.074	-0.034	25.173	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.025	-0.012	24.975	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.012	0.031	23.667	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.032	-0.032	16.589	0.019	0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.015	-0.006	20.154	0.006	0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.002	0.005	21.088	0.022	0.022	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.910	0.976	12.861	-0.311	-0.311	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.000	-0.010	13.813	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.010	0.006	11.928	0.091	0.091	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.000	0.001	6.932	-0.146	-0.146	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.031	-0.019	9.634	-0.201	-0.201	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.018	11.784	0.024	0.024	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.022	-0.007	14.770	0.074	0.074	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.025	-0.004	18.000	0.052	0.052	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	0.005	17.333	-0.051	-0.051	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.818	-0.914	15.197	-0.735	-0.735	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.774	-0.817	17.268	-0.305	-0.305	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.774	-0.867	17.921	-0.430	-0.430	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.027	-0.006	12.161	-0.105	-0.105	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.038	0.025	15.863	0.076	0.076	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.047	-0.009	15.400	-0.071	-0.071	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.015	14.753	-0.029	-0.029	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.708	-0.797	14.067	-0.697	-0.697	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.025	0.013	9.623	-0.248	-0.248	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.007	0.007	9.905	-0.132	-0.132	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.890	0.959	10.741	0.832	0.832	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.004	-0.004	7.031	-0.638	-0.638	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.004	0.002	5.200	-0.646	-0.646	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.037	-0.016	6.807	0.592	0.592	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.009	8.429	0.091	0.091	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.020	-0.010	9.198	0.197	0.197	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.043	-0.011	12.865	-0.113	-0.113	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.024	-0.029	14.753	0.057	0.057	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.822	-0.862	18.491	-0.434	-0.434	0.000	0.000	0.000	0.000
307	A	402	HOH	0	0.005	0.006	18.565	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	404	HOH	0	-0.051	-0.050	37.233	0.001	0.001	0.000	0.000	0.000	0.000
309	A	405	HOH	0	-0.038	-0.030	6.550	0.061	0.061	0.000	0.000	0.000	0.000
310	A	406	HOH	0	-0.040	-0.028	33.623	0.004	0.004	0.000	0.000	0.000	0.000
311	A	408	HOH	0	-0.008	-0.009	24.042	0.010	0.010	0.000	0.000	0.000	0.000
312	A	409	HOH	0	-0.008	-0.048	43.428	0.001	0.001	0.000	0.000	0.000	0.000
313	A	410	HOH	0	-0.029	-0.018	12.161	-0.069	-0.069	0.000	0.000	0.000	0.000
314	A	411	HOH	0	-0.055	-0.051	29.017	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	412	HOH	0	-0.026	-0.027	29.250	0.002	0.002	0.000	0.000	0.000	0.000
316	A	414	HOH	0	-0.012	-0.041	16.314	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	416	HOH	0	-0.003	-0.004	46.992	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	418	HOH	0	-0.002	-0.024	20.608	-0.018	-0.018	0.000	0.000	0.000	0.000
319	A	419	HOH	0	-0.003	-0.009	37.212	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	420	HOH	0	0.011	0.012	37.549	0.003	0.003	0.000	0.000	0.000	0.000
321	A	422	HOH	0	-0.012	-0.018	18.190	0.017	0.017	0.000	0.000	0.000	0.000
322	A	423	HOH	0	0.015	-0.005	32.110	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	428	HOH	0	-0.015	-0.024	43.321	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	429	HOH	0	-0.046	-0.044	40.078	0.000	0.000	0.000	0.000	0.000	0.000
325	A	431	HOH	0	-0.046	-0.049	23.973	0.006	0.006	0.000	0.000	0.000	0.000
326	A	432	HOH	0	-0.040	-0.033	10.493	-0.073	-0.073	0.000	0.000	0.000	0.000
327	A	436	HOH	0	-0.031	-0.036	16.127	-0.042	-0.042	0.000	0.000	0.000	0.000
328	A	437	HOH	0	-0.006	-0.010	28.933	0.002	0.002	0.000	0.000	0.000	0.000
329	A	440	HOH	0	-0.002	-0.009	41.919	0.000	0.000	0.000	0.000	0.000	0.000
330	A	441	HOH	0	-0.011	-0.021	38.377	0.001	0.001	0.000	0.000	0.000	0.000
331	A	444	HOH	0	-0.037	-0.035	7.113	0.022	0.022	0.000	0.000	0.000	0.000
332	A	445	HOH	0	-0.064	-0.048	23.652	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	446	HOH	0	-0.016	-0.026	28.864	0.005	0.005	0.000	0.000	0.000	0.000
334	A	448	HOH	0	0.004	-0.005	25.457	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	449	HOH	0	-0.016	-0.019	26.549	0.008	0.008	0.000	0.000	0.000	0.000
336	A	450	HOH	0	0.030	0.016	39.685	0.004	0.004	0.000	0.000	0.000	0.000
337	A	451	HOH	0	-0.021	-0.028	33.229	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	452	HOH	0	0.009	0.001	2.869	-2.145	-0.672	0.633	-0.988	-1.117	-0.013
339	A	455	HOH	0	0.029	0.003	37.771	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	456	HOH	0	-0.010	-0.008	14.082	-0.072	-0.072	0.000	0.000	0.000	0.000
341	A	458	HOH	0	0.001	-0.032	1.814	-10.725	-21.017	19.619	-6.238	-3.089	0.003
342	A	459	HOH	0	0.016	-0.001	34.974	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	460	HOH	0	-0.021	-0.030	34.561	0.001	0.001	0.000	0.000	0.000	0.000
344	A	464	HOH	0	-0.022	-0.019	32.634	0.001	0.001	0.000	0.000	0.000	0.000
345	A	466	HOH	0	0.006	-0.007	41.525	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	468	HOH	0	-0.023	-0.025	21.533	0.020	0.020	0.000	0.000	0.000	0.000
347	A	472	HOH	0	-0.015	-0.009	48.801	0.000	0.000	0.000	0.000	0.000	0.000
348	A	474	HOH	0	0.000	-0.003	28.892	0.000	0.000	0.000	0.000	0.000	0.000
349	A	476	HOH	0	-0.006	-0.001	16.324	0.044	0.044	0.000	0.000	0.000	0.000
350	A	479	HOH	0	-0.028	-0.025	35.377	0.006	0.006	0.000	0.000	0.000	0.000
351	A	480	HOH	0	0.009	0.008	11.421	-0.020	-0.020	0.000	0.000	0.000	0.000
352	A	486	HOH	0	-0.031	-0.026	23.847	0.008	0.008	0.000	0.000	0.000	0.000
353	A	490	HOH	0	0.045	0.029	40.188	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	494	HOH	0	-0.008	-0.014	13.237	0.042	0.042	0.000	0.000	0.000	0.000
355	A	507	HOH	0	-0.028	-0.026	34.615	0.001	0.001	0.000	0.000	0.000	0.000
356	A	514	HOH	0	-0.037	-0.042	52.118	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	523	HOH	0	-0.026	-0.035	40.945	0.000	0.000	0.000	0.000	0.000	0.000
358	A	526	HOH	0	0.010	-0.006	3.076	-0.121	0.260	0.031	-0.210	-0.202	-0.001
359	A	527	HOH	0	-0.033	-0.025	39.662	0.003	0.003	0.000	0.000	0.000	0.000
360	A	530	HOH	0	0.022	0.019	36.975	-0.003	-0.003	0.000	0.000	0.000	0.000

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