FMO DATABASE

FMODB ID: YYQ32

Calculation Name: 6M2Q-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6M2Q

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	351
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4484893.564109
FMO2-HF: Nuclear repulsion	4359782.150433
FMO2-HF: Total energy	-125111.413676
FMO2-MP2: Total energy	-125463.17517

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.
-5.843	-2.376	0.882	-1.997	-2.351	-0.013

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 : -0.016

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	0.000	-0.008	3.793	-2.367	-0.844	-0.007	-0.793	-0.723	0.003
4	A	4	ARG	1	0.938	0.955	6.516	1.622	1.622	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.818	0.901	9.675	0.381	0.381	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.011	0.008	8.651	0.127	0.127	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.042	0.028	13.212	0.070	0.070	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.013	-0.002	15.782	-0.097	-0.097	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.021	0.004	16.591	0.045	0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.022	-0.005	19.016	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.033	0.031	22.326	0.039	0.039	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.890	0.935	23.671	0.402	0.402	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.035	0.023	25.431	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.853	-0.907	24.116	-0.351	-0.351	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.066	-0.020	28.397	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.032	-0.020	30.548	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.019	30.481	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.007	33.374	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.001	0.002	36.928	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.007	-0.013	39.239	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.034	0.017	42.114	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.041	-0.002	45.150	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.001	0.005	48.077	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.013	-0.022	48.684	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.030	0.004	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.002	-0.015	40.582	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.077	-0.036	38.435	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.033	-0.021	34.645	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.001	36.703	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.005	31.364	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.015	35.204	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.004	32.251	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.767	-0.866	36.379	-0.166	-0.166	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.850	-0.906	39.033	-0.129	-0.129	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.009	-0.003	40.394	0.010	0.010	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.005	38.948	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.028	-0.019	36.808	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.017	0.000	37.740	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.016	0.010	37.295	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.885	0.927	39.963	0.105	0.105	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.003	-0.010	39.125	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.002	-0.001	42.677	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.048	-0.027	44.259	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.078	-0.021	46.493	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	-0.024	47.442	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.030	-0.011	47.339	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.890	-0.952	48.358	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.854	49.938	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.014	0.011	43.162	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.011	0.026	47.407	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.096	-0.059	49.623	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.012	0.042	47.493	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.024	0.017	50.790	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	-0.025	45.203	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.859	-0.933	50.210	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.799	-0.888	52.894	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.063	-0.036	50.741	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.023	49.154	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.007	0.019	52.239	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.759	0.866	55.640	0.068	0.068	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.855	0.955	50.730	0.083	0.083	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	-0.002	54.008	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.030	0.014	51.332	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.010	0.000	51.011	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.037	-0.014	52.163	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.002	0.001	46.732	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.005	46.822	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.013	0.006	41.614	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.027	-0.020	41.306	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.040	0.016	37.969	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.033	0.018	37.412	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.013	-0.011	38.037	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.010	0.005	40.586	0.008	0.008	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.019	0.028	42.584	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.010	0.002	40.659	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.924	0.968	45.243	0.099	0.099	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.017	46.369	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.055	-0.044	48.721	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.008	-0.008	49.359	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.020	0.009	47.806	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.021	0.002	46.787	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.020	0.031	45.724	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.017	0.001	41.133	0.003	0.003	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.032	-0.015	41.424	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	0.008	40.433	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.023	-0.001	37.822	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.004	-0.008	41.213	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.940	41.323	0.121	0.121	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.005	-0.013	42.950	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.837	0.926	43.772	0.111	0.111	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.019	-0.003	42.686	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.881	-0.939	45.881	-0.109	-0.109	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.036	-0.015	42.314	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	-0.002	40.517	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.025	-0.021	34.455	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.006	36.979	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.905	0.956	31.960	0.212	0.212	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.029	0.024	31.897	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.036	-0.004	28.422	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.916	28.234	0.286	0.286	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.059	-0.045	28.833	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.959	0.974	27.314	0.284	0.284	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.016	30.335	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.007	-0.011	27.239	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.828	0.896	30.654	0.150	0.150	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.015	25.600	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.015	-0.008	27.090	0.027	0.027	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.012	26.729	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.038	0.009	24.145	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.019	0.024	22.090	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.028	-0.038	17.847	0.024	0.024	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.014	0.000	20.854	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.016	19.061	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.002	0.006	21.308	0.035	0.035	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.007	0.013	23.638	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.042	0.042	25.809	0.027	0.027	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.043	0.004	28.097	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.017	-0.004	30.355	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.000	-0.007	34.302	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.017	35.128	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.061	-0.019	32.522	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.024	27.381	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.055	-0.031	27.866	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.063	0.027	23.778	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.044	-0.016	19.410	0.017	0.017	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.017	19.306	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.009	0.001	16.149	0.033	0.033	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.038	0.004	18.924	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.013	20.892	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	MET	0	0.000	0.030	22.502	0.027	0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.715	0.826	23.237	0.188	0.188	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.030	0.022	26.370	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.001	0.024	29.346	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.016	-0.004	30.736	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.013	-0.005	30.818	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.008	-0.004	26.507	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.930	25.555	0.174	0.174	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.021	0.015	25.285	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.029	-0.016	26.296	0.018	0.018	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.015	27.977	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.068	0.051	31.287	0.014	0.014	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.053	0.020	34.223	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.036	0.022	36.922	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.018	0.009	32.101	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.037	-0.006	33.465	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.053	0.011	35.096	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.049	-0.020	29.630	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.008	28.370	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.028	25.761	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.029	-0.033	21.894	0.020	0.020	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.040	0.009	20.503	-0.073	-0.073	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.060	-0.019	20.199	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.922	-0.954	19.981	-0.447	-0.447	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.048	0.015	20.268	0.058	0.058	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.762	-0.864	21.510	-0.319	-0.319	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.037	-0.003	24.454	0.039	0.039	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.016	0.007	24.547	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.013	-0.005	25.224	0.039	0.039	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.048	0.015	26.200	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.008	0.011	26.317	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.005	0.025	28.153	0.016	0.016	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.044	0.044	30.029	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.024	0.021	31.374	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	HIS	1	0.783	0.881	33.134	0.157	0.157	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.023	0.018	35.728	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.853	-0.906	34.035	-0.144	-0.144	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.018	-0.002	35.887	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	-0.002	37.488	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.026	35.988	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.022	0.022	34.319	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.005	30.766	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.023	-0.027	30.252	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.014	32.042	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.019	-0.009	33.425	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.052	-0.019	34.283	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.743	-0.846	32.716	-0.173	-0.173	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.015	-0.021	31.436	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.917	-0.941	35.017	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.000	0.000	37.269	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.021	-0.028	37.654	0.015	0.015	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.016	-0.008	36.524	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.068	-0.013	30.496	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.069	0.030	34.560	0.002	0.002	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.029	-0.006	36.279	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.033	-0.001	34.692	0.006	0.006	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.064	0.031	39.820	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.730	-0.807	41.237	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.906	0.954	42.571	0.075	0.075	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.005	43.857	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.006	-0.012	44.274	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.014	-0.003	43.631	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.012	0.002	40.698	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.014	40.158	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.065	0.030	34.981	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.005	0.011	36.370	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.012	33.883	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.791	-0.886	29.047	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.019	-0.040	29.195	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.009	22.928	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.023	-0.008	22.198	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.028	21.815	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.026	0.006	20.347	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.022	0.013	18.131	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.010	0.017	16.905	-0.030	-0.030	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.006	-0.008	16.488	0.009	0.009	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.028	0.022	14.831	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.001	0.002	12.056	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.007	0.001	11.635	0.020	0.020	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.004	-0.025	12.069	0.078	0.078	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.024	0.015	8.616	0.044	0.044	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.008	-0.011	7.216	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.024	-0.006	7.839	0.301	0.301	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.043	-0.012	5.542	0.275	0.275	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.040	2.605	-3.231	-1.281	0.890	-1.200	-1.639	-0.016
215	A	215	GLY	0	-0.004	0.009	4.376	1.200	1.194	-0.001	-0.004	0.011	0.000
216	A	216	ASP	-1	-0.870	-0.940	7.236	0.630	0.630	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.970	0.964	9.685	-1.148	-1.148	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.049	-0.023	12.742	-0.113	-0.113	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.007	0.001	12.297	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.006	0.007	14.097	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.018	-0.005	17.805	0.020	0.020	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.858	0.931	21.597	-0.188	-0.188	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.007	-0.003	24.229	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.061	0.003	24.418	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.038	25.933	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.028	0.016	28.497	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.079	0.040	27.804	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.005	-0.012	30.034	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.825	-0.887	30.985	0.025	0.025	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.011	24.405	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.033	0.005	29.089	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.010	0.012	30.902	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.009	28.221	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	0.000	28.158	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.026	0.005	29.288	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.884	0.966	32.271	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.016	-0.017	28.125	0.005	0.005	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.046	-0.009	28.931	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.023	0.003	21.668	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.892	26.718	-0.108	-0.108	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.001	0.006	27.713	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.027	-0.006	23.714	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.005	27.606	0.012	0.012	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.042	0.002	27.137	0.008	0.008	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.910	27.045	-0.126	-0.126	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.002	0.001	23.806	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.043	-0.019	22.676	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.851	-0.916	22.778	-0.113	-0.113	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.036	-0.009	19.751	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.041	-0.018	17.612	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.031	18.274	0.010	0.010	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.016	16.289	0.022	0.022	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.026	0.019	12.012	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.051	-0.030	14.814	0.056	0.056	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.025	-0.022	17.364	0.044	0.044	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.037	-0.012	9.129	0.004	0.004	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.040	-0.044	11.303	0.079	0.079	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.004	0.022	13.793	0.070	0.070	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.016	0.002	14.501	0.026	0.026	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.049	0.055	18.035	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.081	0.032	20.221	0.011	0.011	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.002	-0.007	21.419	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.799	-0.886	21.103	0.087	0.087	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.035	0.000	14.501	0.032	0.032	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.066	-0.038	19.712	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.001	0.011	22.753	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.022	-0.015	19.163	0.022	0.022	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.001	0.004	20.007	0.008	0.008	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.876	0.940	21.443	-0.038	-0.038	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.865	-0.943	23.347	0.091	0.091	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.029	-0.009	17.957	0.007	0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	-0.015	22.602	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.108	-0.046	25.354	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.069	-0.036	25.475	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.026	24.446	0.009	0.009	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.004	-0.009	17.222	0.004	0.004	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.092	-0.050	20.958	0.032	0.032	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.032	0.019	22.220	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.906	0.976	17.272	-0.264	-0.264	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.017	0.001	13.860	-0.042	-0.042	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.033	-0.003	12.023	0.094	0.094	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.009	-0.008	6.616	-0.114	-0.114	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.022	-0.002	9.962	-0.151	-0.151	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.022	0.002	12.478	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.029	-0.006	15.327	0.061	0.061	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.044	-0.013	18.158	0.008	0.008	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.010	17.568	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.782	-0.871	14.673	-0.377	-0.377	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.733	-0.824	17.239	-0.216	-0.216	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.753	-0.851	17.936	-0.336	-0.336	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.039	-0.008	11.561	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.006	0.003	15.619	0.051	0.051	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.049	0.000	15.104	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.020	0.006	14.548	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.738	-0.783	13.607	-0.688	-0.688	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.021	0.013	9.718	-0.212	-0.212	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.040	0.028	9.525	-0.221	-0.221	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.873	0.926	10.485	0.679	0.679	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.008	6.437	-0.556	-0.556	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.080	-0.049	5.522	-0.656	-0.656	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.046	-0.028	6.592	0.051	0.051	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.035	0.000	8.721	0.048	0.048	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.024	9.255	0.215	0.215	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.023	-0.011	12.898	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.982	-0.983	14.945	-0.511	-0.511	0.000	0.000	0.000	0.000
306	A	402	HOH	0	-0.062	-0.053	35.174	0.001	0.001	0.000	0.000	0.000	0.000
307	A	403	HOH	0	-0.018	-0.027	46.863	0.002	0.002	0.000	0.000	0.000	0.000
308	A	411	HOH	0	-0.022	-0.024	22.799	0.011	0.011	0.000	0.000	0.000	0.000
309	A	419	HOH	0	-0.048	-0.036	27.958	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	433	HOH	0	-0.022	-0.023	31.192	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	434	HOH	0	-0.006	-0.025	28.997	0.002	0.002	0.000	0.000	0.000	0.000
312	A	437	HOH	0	-0.059	-0.052	29.501	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	440	HOH	0	-0.008	-0.010	37.439	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	441	HOH	0	-0.004	-0.011	18.398	-0.030	-0.030	0.000	0.000	0.000	0.000
315	A	444	HOH	0	-0.008	-0.013	23.866	0.010	0.010	0.000	0.000	0.000	0.000
316	A	445	HOH	0	-0.002	-0.011	23.048	0.008	0.008	0.000	0.000	0.000	0.000
317	A	447	HOH	0	-0.034	-0.027	39.703	0.001	0.001	0.000	0.000	0.000	0.000
318	A	448	HOH	0	-0.001	-0.014	18.575	-0.025	-0.025	0.000	0.000	0.000	0.000
319	A	450	HOH	0	0.011	0.006	41.615	0.000	0.000	0.000	0.000	0.000	0.000
320	A	453	HOH	0	0.001	-0.005	53.564	0.001	0.001	0.000	0.000	0.000	0.000
321	A	454	HOH	0	-0.041	-0.034	17.647	0.014	0.014	0.000	0.000	0.000	0.000
322	A	457	HOH	0	-0.002	-0.004	28.086	0.008	0.008	0.000	0.000	0.000	0.000
323	A	462	HOH	0	-0.001	0.001	15.239	-0.020	-0.020	0.000	0.000	0.000	0.000
324	A	463	HOH	0	-0.022	-0.025	21.948	0.020	0.020	0.000	0.000	0.000	0.000
325	A	465	HOH	0	-0.024	-0.023	40.969	0.002	0.002	0.000	0.000	0.000	0.000
326	A	466	HOH	0	-0.024	-0.044	16.323	-0.024	-0.024	0.000	0.000	0.000	0.000
327	A	473	HOH	0	-0.017	-0.030	15.815	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	474	HOH	0	-0.064	-0.054	21.281	0.007	0.007	0.000	0.000	0.000	0.000
329	A	481	HOH	0	-0.002	0.002	38.120	0.002	0.002	0.000	0.000	0.000	0.000
330	A	482	HOH	0	-0.007	-0.037	43.198	0.001	0.001	0.000	0.000	0.000	0.000
331	A	483	HOH	0	0.025	0.000	31.834	0.001	0.001	0.000	0.000	0.000	0.000
332	A	488	HOH	0	-0.023	-0.030	27.439	0.001	0.001	0.000	0.000	0.000	0.000
333	A	490	HOH	0	-0.034	-0.031	22.925	0.001	0.001	0.000	0.000	0.000	0.000
334	A	491	HOH	0	-0.001	-0.010	41.180	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	492	HOH	0	-0.020	-0.028	33.135	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	498	HOH	0	0.000	-0.011	25.235	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	505	HOH	0	-0.043	-0.039	23.882	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	507	HOH	0	-0.034	-0.034	53.530	0.000	0.000	0.000	0.000	0.000	0.000
339	A	509	HOH	0	-0.011	-0.012	11.310	-0.090	-0.090	0.000	0.000	0.000	0.000
340	A	513	HOH	0	-0.015	-0.014	16.052	0.010	0.010	0.000	0.000	0.000	0.000
341	A	516	HOH	0	0.034	0.020	24.720	0.000	0.000	0.000	0.000	0.000	0.000
342	A	518	HOH	0	-0.030	-0.040	41.555	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	522	HOH	0	0.023	0.012	25.175	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	528	HOH	0	-0.035	-0.033	53.194	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	531	HOH	0	0.025	0.015	55.568	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	535	HOH	0	0.022	0.008	19.389	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	548	HOH	0	-0.016	-0.015	28.022	0.003	0.003	0.000	0.000	0.000	0.000
348	A	556	HOH	0	-0.007	0.000	13.577	-0.063	-0.063	0.000	0.000	0.000	0.000
349	A	565	HOH	0	0.012	0.001	17.777	0.020	0.020	0.000	0.000	0.000	0.000
350	A	578	HOH	0	-0.014	-0.013	27.919	0.003	0.003	0.000	0.000	0.000	0.000
351	A	605	HOH	0	-0.012	-0.013	53.866	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 )