FMO DATABASE

FMODB ID: Q86RY

Calculation Name: 7CJD-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7CJD

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 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	314
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4269852.342227
FMO2-HF: Nuclear repulsion	4148843.653151
FMO2-HF: Total energy	-121008.689076
FMO2-MP2: Total energy	-121355.269832

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:6:LYS )

Summations of interaction energy for fragment #1(A:6:LYS )

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.
-240.814	-234.978	31.077	-20.088	-16.824	-0.206

Interaction energy analysis for fragmet #1(A:6:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.711 / q_NPA : 1.835

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	8	PHE	0	0.034	0.008	3.346	-12.343	-8.377	0.143	-1.981	-2.128	-0.012
4	A	9	THR	0	0.034	0.036	5.981	3.113	3.113	0.000	0.000	0.000	0.000
5	A	10	THR	0	0.001	-0.014	9.387	0.959	0.959	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.044	0.019	12.370	0.904	0.904	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.728	-0.854	15.088	-35.010	-35.010	0.000	0.000	0.000	0.000
8	A	13	ASN	0	-0.079	-0.043	13.116	-0.788	-0.788	0.000	0.000	0.000	0.000
9	A	14	ILE	0	-0.008	0.003	13.462	-1.143	-1.143	0.000	0.000	0.000	0.000
10	A	15	ASN	0	-0.039	-0.023	12.220	-2.575	-2.575	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.054	-0.014	7.125	-1.429	-1.429	0.000	0.000	0.000	0.000
12	A	17	HIS	1	0.830	0.902	8.511	44.412	44.412	0.000	0.000	0.000	0.000
13	A	18	THR	0	-0.012	-0.009	3.294	-4.740	-4.279	0.046	-0.107	-0.400	0.000
14	A	19	GLN	0	-0.004	0.007	4.064	7.480	7.760	-0.001	-0.077	-0.202	0.000
15	A	20	VAL	0	-0.034	-0.048	2.307	-33.004	-29.942	5.141	-4.134	-4.069	-0.037
16	A	21	VAL	0	0.008	-0.002	3.135	8.980	9.280	0.044	0.021	-0.366	-0.002
17	A	22	NME	0	0.035	0.053	5.422	6.005	6.005	0.000	0.000	0.000	0.000
18	A	29	ACE	0	0.006	-0.008	14.017	0.501	0.501	0.000	0.000	0.000	0.000
19	A	30	GLN	0	-0.036	-0.036	7.663	-2.894	-2.894	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.020	0.006	6.290	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	32	GLY	0	0.044	0.049	12.524	1.816	1.816	0.000	0.000	0.000	0.000
22	A	33	PRO	0	0.005	-0.014	14.998	-1.879	-1.879	0.000	0.000	0.000	0.000
23	A	34	THR	0	-0.018	-0.019	10.941	-1.909	-1.909	0.000	0.000	0.000	0.000
24	A	35	TYR	0	-0.045	-0.038	14.085	1.464	1.464	0.000	0.000	0.000	0.000
25	A	36	LEU	0	0.023	0.019	10.373	-2.577	-2.577	0.000	0.000	0.000	0.000
26	A	37	ASP	-1	-0.852	-0.936	13.656	-37.894	-37.894	0.000	0.000	0.000	0.000
27	A	38	GLY	0	0.064	0.023	16.985	1.538	1.538	0.000	0.000	0.000	0.000
28	A	39	ALA	0	-0.031	-0.010	16.825	2.139	2.139	0.000	0.000	0.000	0.000
29	A	40	ASP	-1	-0.803	-0.877	16.525	-32.033	-32.033	0.000	0.000	0.000	0.000
30	A	41	VAL	0	-0.037	-0.014	12.280	0.933	0.933	0.000	0.000	0.000	0.000
31	A	42	THR	0	0.026	-0.001	13.652	-2.311	-2.311	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.885	0.952	14.939	24.732	24.732	0.000	0.000	0.000	0.000
33	A	44	ILE	0	-0.025	-0.022	12.743	1.499	1.499	0.000	0.000	0.000	0.000
34	A	45	NME	0	0.031	0.036	10.895	-1.773	-1.773	0.000	0.000	0.000	0.000
35	A	46	ACE	0	0.044	0.008	8.522	-0.452	-0.452	0.000	0.000	0.000	0.000
36	A	47	HIS	0	-0.036	-0.018	7.437	1.657	1.657	0.000	0.000	0.000	0.000
37	A	48	ASN	0	0.037	0.006	6.613	-7.928	-7.928	0.000	0.000	0.000	0.000
38	A	49	SER	0	-0.007	-0.003	6.851	-2.442	-2.442	0.000	0.000	0.000	0.000
39	A	50	HIS	0	-0.039	-0.011	6.137	0.102	0.102	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.766	-0.873	1.744	-206.753	-210.082	25.704	-13.411	-8.963	-0.155
41	A	52	GLY	0	-0.067	-0.037	3.718	8.869	9.780	0.001	-0.385	-0.526	0.000
42	A	53	LYS	1	0.926	0.962	4.943	59.583	59.768	-0.001	-0.014	-0.170	0.000
43	A	54	THR	0	-0.050	-0.033	7.146	-5.342	-5.342	0.000	0.000	0.000	0.000
44	A	55	PHE	0	-0.025	-0.007	6.951	2.686	2.686	0.000	0.000	0.000	0.000
45	A	56	TYR	0	0.020	0.004	10.900	-0.342	-0.342	0.000	0.000	0.000	0.000
46	A	57	VAL	0	0.004	-0.006	12.148	-1.012	-1.012	0.000	0.000	0.000	0.000
47	A	58	LEU	0	0.000	0.009	15.139	1.286	1.286	0.000	0.000	0.000	0.000
48	A	59	PRO	0	0.015	0.007	17.564	-1.114	-1.114	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.029	-0.021	17.791	2.638	2.638	0.000	0.000	0.000	0.000
50	A	61	ASP	-1	-0.831	-0.917	16.247	-34.918	-34.918	0.000	0.000	0.000	0.000
51	A	62	ASP	-1	-0.801	-0.912	19.597	-25.347	-25.347	0.000	0.000	0.000	0.000
52	A	63	THR	0	-0.033	-0.002	16.213	0.800	0.800	0.000	0.000	0.000	0.000
53	A	64	LEU	0	-0.025	-0.008	13.970	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	65	ARG	1	0.865	0.922	18.091	26.908	26.908	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.019	0.019	21.376	0.865	0.865	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.783	-0.872	15.058	-38.373	-38.373	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.032	-0.020	19.357	0.394	0.394	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.029	-0.015	21.222	0.842	0.842	0.000	0.000	0.000	0.000
59	A	70	GLU	-1	-0.899	-0.963	21.705	-23.147	-23.147	0.000	0.000	0.000	0.000
60	A	71	TYR	0	0.003	0.011	20.002	0.429	0.429	0.000	0.000	0.000	0.000
61	A	72	TYR	0	-0.064	-0.059	19.155	0.729	0.729	0.000	0.000	0.000	0.000
62	A	73	HIS	0	-0.008	0.022	24.965	1.472	1.472	0.000	0.000	0.000	0.000
63	A	74	THR	0	0.021	0.009	26.057	1.084	1.084	0.000	0.000	0.000	0.000
64	A	75	THR	0	0.078	0.029	26.683	-0.642	-0.642	0.000	0.000	0.000	0.000
65	A	76	ASP	-1	-0.817	-0.859	28.425	-21.386	-21.386	0.000	0.000	0.000	0.000
66	A	77	PRO	0	0.015	0.013	25.532	-0.805	-0.805	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.061	-0.053	24.530	-0.984	-0.984	0.000	0.000	0.000	0.000
68	A	79	PHE	0	0.021	0.018	24.264	-0.447	-0.447	0.000	0.000	0.000	0.000
69	A	80	LEU	0	0.026	0.008	18.089	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	81	GLY	0	0.043	0.018	22.330	-0.533	-0.533	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.842	0.901	23.253	20.755	20.755	0.000	0.000	0.000	0.000
72	A	83	TYR	0	0.025	0.022	20.541	0.618	0.618	0.000	0.000	0.000	0.000
73	A	84	MET	0	-0.002	0.002	18.314	-0.169	-0.169	0.000	0.000	0.000	0.000
74	A	85	SER	0	-0.083	-0.042	22.139	0.342	0.342	0.000	0.000	0.000	0.000
75	A	86	ALA	0	0.045	0.021	24.690	0.379	0.379	0.000	0.000	0.000	0.000
76	A	87	LEU	0	0.035	0.012	20.844	0.318	0.318	0.000	0.000	0.000	0.000
77	A	88	ASN	0	-0.035	-0.015	22.879	-0.554	-0.554	0.000	0.000	0.000	0.000
78	A	89	HIS	0	0.019	0.009	23.789	0.202	0.202	0.000	0.000	0.000	0.000
79	A	90	THR	0	0.039	0.027	26.979	0.012	0.012	0.000	0.000	0.000	0.000
80	A	91	LYS	1	0.830	0.927	19.868	29.323	29.323	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.815	0.894	24.839	23.542	23.542	0.000	0.000	0.000	0.000
82	A	93	TRP	0	-0.038	-0.015	27.658	0.651	0.651	0.000	0.000	0.000	0.000
83	A	94	LYS	1	0.837	0.913	28.436	21.080	21.080	0.000	0.000	0.000	0.000
84	A	95	TYR	0	0.061	0.000	28.741	0.439	0.439	0.000	0.000	0.000	0.000
85	A	96	PRO	0	-0.037	0.001	33.232	-0.212	-0.212	0.000	0.000	0.000	0.000
86	A	97	GLN	0	0.067	0.013	33.202	0.469	0.469	0.000	0.000	0.000	0.000
87	A	98	VAL	0	-0.010	-0.011	37.203	0.407	0.407	0.000	0.000	0.000	0.000
88	A	99	ASN	0	-0.009	-0.011	40.744	0.084	0.084	0.000	0.000	0.000	0.000
89	A	100	GLY	0	-0.010	-0.008	39.552	0.219	0.219	0.000	0.000	0.000	0.000
90	A	101	LEU	0	-0.046	0.005	37.537	-0.288	-0.288	0.000	0.000	0.000	0.000
91	A	102	THR	0	0.018	-0.005	32.016	0.164	0.164	0.000	0.000	0.000	0.000
92	A	103	SER	0	0.002	-0.009	35.389	0.219	0.219	0.000	0.000	0.000	0.000
93	A	104	ILE	0	-0.013	-0.016	33.624	-0.630	-0.630	0.000	0.000	0.000	0.000
94	A	105	LYS	1	0.894	0.962	35.758	17.567	17.567	0.000	0.000	0.000	0.000
95	A	106	TRP	0	0.039	0.020	36.549	-0.445	-0.445	0.000	0.000	0.000	0.000
96	A	107	ALA	0	0.004	-0.017	34.795	-0.120	-0.120	0.000	0.000	0.000	0.000
97	A	108	ASP	-1	-0.880	-0.925	32.950	-18.818	-18.818	0.000	0.000	0.000	0.000
98	A	109	ASN	0	-0.034	-0.025	36.263	0.203	0.203	0.000	0.000	0.000	0.000
99	A	110	ASN	0	0.054	0.032	34.642	0.560	0.560	0.000	0.000	0.000	0.000
100	A	111	SER	0	0.031	0.009	37.723	-0.196	-0.196	0.000	0.000	0.000	0.000
101	A	112	TYR	0	0.015	0.019	36.635	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	113	LEU	0	0.002	-0.001	33.441	-0.095	-0.095	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.009	0.003	36.697	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	115	THR	0	0.018	0.009	38.103	0.145	0.145	0.000	0.000	0.000	0.000
105	A	116	ALA	0	0.026	0.032	37.450	0.125	0.125	0.000	0.000	0.000	0.000
106	A	117	LEU	0	-0.015	-0.006	32.824	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	118	LEU	0	0.012	0.000	36.270	-0.032	-0.032	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.026	-0.029	39.088	0.386	0.386	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.007	-0.004	34.545	0.101	0.101	0.000	0.000	0.000	0.000
110	A	121	GLN	0	0.005	0.028	35.155	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.062	-0.030	37.535	0.505	0.505	0.000	0.000	0.000	0.000
112	A	123	ILE	0	-0.046	-0.003	39.764	0.448	0.448	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.900	-0.945	36.661	-17.370	-17.370	0.000	0.000	0.000	0.000
114	A	125	LEU	0	-0.026	-0.017	35.863	0.338	0.338	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.853	0.928	33.530	17.544	17.544	0.000	0.000	0.000	0.000
116	A	127	PHE	0	0.026	-0.009	30.315	0.347	0.347	0.000	0.000	0.000	0.000
117	A	128	ASN	0	0.001	-0.001	30.748	-0.157	-0.157	0.000	0.000	0.000	0.000
118	A	129	PRO	0	0.021	0.021	26.664	-0.466	-0.466	0.000	0.000	0.000	0.000
119	A	130	PRO	0	0.004	-0.006	22.679	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	131	ALA	0	-0.003	0.007	22.757	-0.162	-0.162	0.000	0.000	0.000	0.000
121	A	132	LEU	0	0.003	0.010	23.702	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	133	GLN	0	0.042	0.028	26.946	0.524	0.524	0.000	0.000	0.000	0.000
123	A	134	ASP	-1	-0.797	-0.872	21.173	-27.878	-27.878	0.000	0.000	0.000	0.000
124	A	135	ALA	0	-0.001	-0.011	24.471	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	136	TYR	0	-0.025	-0.023	25.341	0.488	0.488	0.000	0.000	0.000	0.000
126	A	137	TYR	0	-0.004	-0.006	26.311	0.776	0.776	0.000	0.000	0.000	0.000
127	A	138	ARG	1	0.823	0.896	18.874	29.162	29.162	0.000	0.000	0.000	0.000
128	A	139	ALA	0	0.048	0.015	26.217	0.418	0.418	0.000	0.000	0.000	0.000
129	A	140	ARG	1	0.803	0.908	29.288	18.626	18.626	0.000	0.000	0.000	0.000
130	A	141	ALA	0	-0.033	-0.001	27.508	0.588	0.588	0.000	0.000	0.000	0.000
131	A	142	GLY	0	0.008	0.014	29.668	0.169	0.169	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.954	-0.974	24.296	-24.149	-24.149	0.000	0.000	0.000	0.000
133	A	144	ALA	0	0.026	-0.004	26.539	-0.293	-0.293	0.000	0.000	0.000	0.000
134	A	145	ALA	0	-0.020	0.012	24.968	0.310	0.310	0.000	0.000	0.000	0.000
135	A	146	ASN	0	0.016	-0.005	20.846	0.460	0.460	0.000	0.000	0.000	0.000
136	A	147	PHE	0	0.058	0.038	24.860	0.356	0.356	0.000	0.000	0.000	0.000
137	A	148	CYS	0	-0.004	-0.004	27.901	0.675	0.675	0.000	0.000	0.000	0.000
138	A	149	ALA	0	-0.018	-0.004	25.647	0.412	0.412	0.000	0.000	0.000	0.000
139	A	150	LEU	0	0.003	0.004	24.136	0.062	0.062	0.000	0.000	0.000	0.000
140	A	151	ILE	0	-0.006	0.009	27.712	0.514	0.514	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.001	0.005	30.153	0.411	0.411	0.000	0.000	0.000	0.000
142	A	153	ALA	0	0.027	0.032	27.741	0.420	0.420	0.000	0.000	0.000	0.000
143	A	154	TYR	0	-0.027	-0.048	27.267	0.078	0.078	0.000	0.000	0.000	0.000
144	A	155	CYS	0	-0.076	-0.029	31.528	0.578	0.578	0.000	0.000	0.000	0.000
145	A	156	ASN	0	-0.091	-0.034	32.885	0.088	0.088	0.000	0.000	0.000	0.000
146	A	157	LYS	1	0.867	0.934	33.420	16.648	16.648	0.000	0.000	0.000	0.000
147	A	158	THR	0	-0.075	-0.068	31.155	-0.809	-0.809	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.004	-0.010	29.554	0.432	0.432	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.009	0.012	32.659	0.031	0.031	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.838	-0.885	35.786	-16.736	-16.736	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.013	-0.006	37.885	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.011	-0.012	39.827	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.788	-0.858	40.745	-13.786	-13.786	0.000	0.000	0.000	0.000
154	A	165	VAL	0	0.040	0.012	41.449	-0.384	-0.384	0.000	0.000	0.000	0.000
155	A	166	ARG	1	0.930	0.962	42.008	13.253	13.253	0.000	0.000	0.000	0.000
156	A	167	GLU	-1	-0.838	-0.914	40.470	-15.825	-15.825	0.000	0.000	0.000	0.000
157	A	168	THR	0	-0.020	-0.038	36.622	-0.423	-0.423	0.000	0.000	0.000	0.000
158	A	169	MET	0	-0.014	-0.006	37.856	-0.561	-0.561	0.000	0.000	0.000	0.000
159	A	170	SER	0	0.004	0.005	39.350	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	171	TYR	0	0.003	0.005	35.835	-0.186	-0.186	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.015	-0.014	33.009	-0.371	-0.371	0.000	0.000	0.000	0.000
162	A	173	PHE	0	0.007	-0.019	35.447	-0.209	-0.209	0.000	0.000	0.000	0.000
163	A	174	GLN	0	-0.075	-0.032	36.388	0.157	0.157	0.000	0.000	0.000	0.000
164	A	175	HIS	0	-0.034	-0.008	31.066	-0.383	-0.383	0.000	0.000	0.000	0.000
165	A	176	ALA	0	0.004	-0.004	32.888	-0.595	-0.595	0.000	0.000	0.000	0.000
166	A	177	ASN	0	-0.061	-0.013	35.289	0.588	0.588	0.000	0.000	0.000	0.000
167	A	178	LEU	0	0.033	0.006	36.910	0.226	0.226	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.864	-0.928	39.037	-15.519	-15.519	0.000	0.000	0.000	0.000
169	A	180	SER	0	-0.029	-0.005	42.043	0.275	0.275	0.000	0.000	0.000	0.000
170	A	181	CYS	0	-0.078	-0.015	43.829	0.204	0.204	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.898	0.948	45.778	11.859	11.859	0.000	0.000	0.000	0.000
172	A	183	ARG	1	0.882	0.952	49.207	12.595	12.595	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.045	-0.014	51.942	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	185	LEU	0	0.014	0.013	54.333	0.066	0.066	0.000	0.000	0.000	0.000
175	A	186	ASN	0	0.010	-0.011	57.850	0.006	0.006	0.000	0.000	0.000	0.000
176	A	187	VAL	0	0.013	0.008	60.695	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	188	VAL	0	0.028	0.016	63.443	0.082	0.082	0.000	0.000	0.000	0.000
178	A	189	CYS	0	0.003	-0.003	67.237	0.014	0.014	0.000	0.000	0.000	0.000
179	A	190	LYS	1	0.954	0.973	69.337	8.383	8.383	0.000	0.000	0.000	0.000
180	A	191	THR	0	0.004	-0.072	72.381	0.081	0.081	0.000	0.000	0.000	0.000
181	A	192	CYS	0	0.023	0.005	67.860	0.034	0.034	0.000	0.000	0.000	0.000
182	A	193	GLY	0	0.011	0.039	69.391	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	194	GLN	0	0.004	-0.015	66.093	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	195	GLN	0	0.001	0.015	59.304	0.126	0.126	0.000	0.000	0.000	0.000
185	A	196	GLN	0	0.008	0.001	59.266	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	197	THR	0	-0.019	-0.011	54.743	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.039	-0.030	51.728	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.010	0.008	49.930	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.978	0.972	46.146	13.046	13.046	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.064	0.039	43.062	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	202	VAL	0	0.041	0.013	40.575	0.184	0.184	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.919	-0.965	43.436	-12.821	-12.821	0.000	0.000	0.000	0.000
193	A	204	ALA	0	-0.068	-0.033	46.415	0.348	0.348	0.000	0.000	0.000	0.000
194	A	205	VAL	0	0.015	0.002	43.249	0.241	0.241	0.000	0.000	0.000	0.000
195	A	206	MET	0	-0.035	-0.005	44.122	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	207	TYR	0	0.008	0.001	47.539	0.250	0.250	0.000	0.000	0.000	0.000
197	A	208	MET	0	-0.020	-0.001	50.605	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	209	GLY	0	-0.032	-0.014	52.387	0.174	0.174	0.000	0.000	0.000	0.000
199	A	210	THR	0	-0.025	-0.022	55.029	0.190	0.190	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.051	0.052	52.615	-0.192	-0.192	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.018	0.014	54.566	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	213	TYR	0	0.005	-0.041	53.278	0.122	0.122	0.000	0.000	0.000	0.000
203	A	214	GLU	-1	-0.786	-0.879	56.028	-10.852	-10.852	0.000	0.000	0.000	0.000
204	A	215	GLN	0	-0.022	-0.020	59.502	0.044	0.044	0.000	0.000	0.000	0.000
205	A	216	PHE	0	0.015	0.011	53.966	0.087	0.087	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.854	0.924	55.856	11.309	11.309	0.000	0.000	0.000	0.000
207	A	218	LYS	1	0.898	0.951	60.056	10.164	10.164	0.000	0.000	0.000	0.000
208	A	219	GLY	0	0.031	0.025	62.152	0.185	0.185	0.000	0.000	0.000	0.000
209	A	220	VAL	0	-0.068	-0.027	59.419	0.022	0.022	0.000	0.000	0.000	0.000
210	A	221	GLN	0	-0.008	-0.012	62.815	0.131	0.131	0.000	0.000	0.000	0.000
211	A	222	ILE	0	-0.033	-0.010	59.893	-0.172	-0.172	0.000	0.000	0.000	0.000
212	A	223	PRO	0	0.045	0.014	62.153	0.147	0.147	0.000	0.000	0.000	0.000
213	A	224	CYS	0	-0.041	0.001	63.615	-0.145	-0.145	0.000	0.000	0.000	0.000
214	A	225	THR	0	0.059	0.020	63.798	0.062	0.062	0.000	0.000	0.000	0.000
215	A	226	CYM	-1	-0.907	-0.817	66.418	-8.889	-8.889	0.000	0.000	0.000	0.000
216	A	227	GLY	0	0.004	0.002	68.970	0.141	0.141	0.000	0.000	0.000	0.000
217	A	228	LYS	1	0.801	0.837	70.532	8.897	8.897	0.000	0.000	0.000	0.000
218	A	229	GLN	0	0.017	0.005	65.592	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	230	ALA	0	-0.008	0.005	65.348	0.133	0.133	0.000	0.000	0.000	0.000
220	A	231	THR	0	-0.007	-0.022	65.039	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.900	0.958	56.544	11.156	11.156	0.000	0.000	0.000	0.000
222	A	233	TYR	0	0.018	0.012	60.643	0.047	0.047	0.000	0.000	0.000	0.000
223	A	234	LEU	0	-0.041	-0.008	54.391	-0.047	-0.047	0.000	0.000	0.000	0.000
224	A	235	VAL	0	0.000	-0.002	58.152	0.131	0.131	0.000	0.000	0.000	0.000
225	A	236	GLN	0	0.036	0.015	52.896	0.058	0.058	0.000	0.000	0.000	0.000
226	A	237	GLN	0	-0.007	-0.002	49.351	0.074	0.074	0.000	0.000	0.000	0.000
227	A	238	GLU	-1	-0.841	-0.882	48.595	-12.289	-12.289	0.000	0.000	0.000	0.000
228	A	239	SER	0	0.021	-0.012	45.921	-0.171	-0.171	0.000	0.000	0.000	0.000
229	A	240	PRO	0	0.004	0.003	42.239	0.185	0.185	0.000	0.000	0.000	0.000
230	A	241	PHE	0	0.018	0.006	41.139	0.093	0.093	0.000	0.000	0.000	0.000
231	A	242	VAL	0	-0.004	0.011	46.277	0.026	0.026	0.000	0.000	0.000	0.000
232	A	243	MET	0	-0.022	0.010	44.284	-0.169	-0.169	0.000	0.000	0.000	0.000
233	A	244	MET	0	-0.068	-0.015	47.781	0.088	0.088	0.000	0.000	0.000	0.000
234	A	245	SER	0	0.018	-0.030	48.150	-0.113	-0.113	0.000	0.000	0.000	0.000
235	A	246	ALA	0	-0.024	-0.035	50.980	0.251	0.251	0.000	0.000	0.000	0.000
236	A	247	PRO	0	-0.010	-0.001	52.895	-0.156	-0.156	0.000	0.000	0.000	0.000
237	A	248	PRO	0	0.032	0.019	51.355	0.127	0.127	0.000	0.000	0.000	0.000
238	A	249	ALA	0	-0.008	0.001	54.087	0.203	0.203	0.000	0.000	0.000	0.000
239	A	250	GLN	0	-0.036	-0.015	57.120	-0.133	-0.133	0.000	0.000	0.000	0.000
240	A	251	TYR	0	0.017	0.011	55.785	0.211	0.211	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.830	-0.906	57.777	-10.437	-10.437	0.000	0.000	0.000	0.000
242	A	253	LEU	0	-0.021	-0.001	52.333	-0.025	-0.025	0.000	0.000	0.000	0.000
243	A	254	LYS	1	0.942	0.966	56.429	10.867	10.867	0.000	0.000	0.000	0.000
244	A	255	HIS	0	0.011	0.004	53.920	0.050	0.050	0.000	0.000	0.000	0.000
245	A	256	GLY	0	0.028	0.008	53.926	0.206	0.206	0.000	0.000	0.000	0.000
246	A	257	THR	0	-0.091	-0.058	54.918	0.129	0.129	0.000	0.000	0.000	0.000
247	A	258	PHE	0	-0.018	-0.011	50.090	0.034	0.034	0.000	0.000	0.000	0.000
248	A	259	THR	0	-0.016	0.001	45.561	0.060	0.060	0.000	0.000	0.000	0.000
249	A	260	CYS	0	-0.038	-0.012	43.564	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	261	ALA	0	0.018	0.015	47.257	0.161	0.161	0.000	0.000	0.000	0.000
251	A	262	SER	0	-0.010	0.010	45.584	-0.282	-0.282	0.000	0.000	0.000	0.000
252	A	263	GLU	-1	-0.802	-0.894	47.504	-12.266	-12.266	0.000	0.000	0.000	0.000
253	A	264	TYR	0	-0.036	-0.027	45.790	-0.380	-0.380	0.000	0.000	0.000	0.000
254	A	265	THR	0	-0.034	-0.014	49.352	0.320	0.320	0.000	0.000	0.000	0.000
255	A	266	GLY	0	0.040	0.024	49.700	-0.245	-0.245	0.000	0.000	0.000	0.000
256	A	267	ASN	0	0.003	-0.017	50.578	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	268	TYR	0	0.040	0.020	48.896	-0.250	-0.250	0.000	0.000	0.000	0.000
258	A	269	GLN	0	-0.041	-0.003	47.203	-0.269	-0.269	0.000	0.000	0.000	0.000
259	A	270	CYS	0	0.035	-0.004	45.910	-0.393	-0.393	0.000	0.000	0.000	0.000
260	A	271	GLY	0	-0.012	0.000	45.899	0.404	0.404	0.000	0.000	0.000	0.000
261	A	272	HIS	0	-0.071	-0.029	43.406	-0.525	-0.525	0.000	0.000	0.000	0.000
262	A	273	TYR	0	0.032	0.006	43.481	0.242	0.242	0.000	0.000	0.000	0.000
263	A	274	LYS	1	0.864	0.941	44.776	12.992	12.992	0.000	0.000	0.000	0.000
264	A	275	HIS	0	0.038	0.008	43.492	0.027	0.027	0.000	0.000	0.000	0.000
265	A	276	ILE	0	0.009	0.012	45.594	0.106	0.106	0.000	0.000	0.000	0.000
266	A	277	THR	0	-0.023	-0.034	45.083	-0.054	-0.054	0.000	0.000	0.000	0.000
267	A	278	SER	0	0.057	0.028	47.653	0.367	0.367	0.000	0.000	0.000	0.000
268	A	279	LYS	1	0.874	0.947	44.100	14.092	14.092	0.000	0.000	0.000	0.000
269	A	280	GLU	-1	-0.830	-0.904	49.746	-12.185	-12.185	0.000	0.000	0.000	0.000
270	A	281	THR	0	-0.002	0.004	51.992	0.395	0.395	0.000	0.000	0.000	0.000
271	A	282	LEU	0	-0.061	-0.016	51.528	-0.268	-0.268	0.000	0.000	0.000	0.000
272	A	283	TYR	0	-0.043	-0.048	47.592	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	284	CYS	0	-0.021	-0.001	48.359	-0.184	-0.184	0.000	0.000	0.000	0.000
274	A	285	ILE	0	-0.015	-0.011	41.699	-0.027	-0.027	0.000	0.000	0.000	0.000
275	A	286	ASP	-1	-0.783	-0.884	44.634	-14.031	-14.031	0.000	0.000	0.000	0.000
276	A	287	GLY	0	0.058	0.033	40.292	-0.062	-0.062	0.000	0.000	0.000	0.000
277	A	288	ALA	0	-0.027	-0.025	39.361	-0.233	-0.233	0.000	0.000	0.000	0.000
278	A	289	LEU	0	-0.026	0.009	41.001	0.040	0.040	0.000	0.000	0.000	0.000
279	A	290	LEU	0	-0.002	0.002	44.756	-0.071	-0.071	0.000	0.000	0.000	0.000
280	A	291	THR	0	-0.008	-0.002	46.653	0.147	0.147	0.000	0.000	0.000	0.000
281	A	292	LYS	1	0.925	0.973	50.418	11.481	11.481	0.000	0.000	0.000	0.000
282	A	293	SER	0	-0.020	-0.050	52.202	0.214	0.214	0.000	0.000	0.000	0.000
283	A	294	SER	0	-0.040	-0.039	55.243	-0.143	-0.143	0.000	0.000	0.000	0.000
284	A	295	GLU	-1	-0.879	-0.916	57.862	-10.490	-10.490	0.000	0.000	0.000	0.000
285	A	296	TYR	0	-0.047	-0.039	52.020	-0.119	-0.119	0.000	0.000	0.000	0.000
286	A	297	LYS	1	0.851	0.919	56.365	10.367	10.367	0.000	0.000	0.000	0.000
287	A	298	GLY	0	0.050	0.030	55.208	-0.073	-0.073	0.000	0.000	0.000	0.000
288	A	299	PRO	0	-0.034	-0.009	53.169	0.123	0.123	0.000	0.000	0.000	0.000
289	A	300	ILE	0	0.011	0.008	51.431	-0.303	-0.303	0.000	0.000	0.000	0.000
290	A	301	THR	0	0.009	-0.003	48.409	0.143	0.143	0.000	0.000	0.000	0.000
291	A	302	ASP	-1	-0.790	-0.889	46.427	-13.731	-13.731	0.000	0.000	0.000	0.000
292	A	303	VAL	0	-0.037	-0.016	49.130	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	304	PHE	0	0.029	0.003	43.382	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	305	TYR	0	-0.004	-0.039	47.927	0.204	0.204	0.000	0.000	0.000	0.000
295	A	306	LYS	1	0.922	0.958	44.650	13.653	13.653	0.000	0.000	0.000	0.000
296	A	307	GLU	-1	-0.807	-0.871	48.109	-11.747	-11.747	0.000	0.000	0.000	0.000
297	A	308	ASN	0	-0.034	-0.017	47.985	-0.238	-0.238	0.000	0.000	0.000	0.000
298	A	309	SER	0	-0.012	-0.034	49.529	-0.040	-0.040	0.000	0.000	0.000	0.000
299	A	310	TYR	0	0.021	0.019	52.488	0.206	0.206	0.000	0.000	0.000	0.000
300	A	311	THR	0	-0.027	-0.037	55.542	-0.142	-0.142	0.000	0.000	0.000	0.000
301	A	312	THR	-1	-0.936	-0.939	58.389	-10.031	-10.031	0.000	0.000	0.000	0.000
302	A	601	HOH	0	-0.031	-0.020	64.288	0.066	0.066	0.000	0.000	0.000	0.000
303	A	602	HOH	0	0.041	0.031	63.789	0.019	0.019	0.000	0.000	0.000	0.000
304	A	603	HOH	0	-0.018	-0.022	47.044	0.049	0.049	0.000	0.000	0.000	0.000
305	A	604	HOH	0	-0.039	-0.036	31.332	-0.102	-0.102	0.000	0.000	0.000	0.000
306	A	606	HOH	0	0.037	0.015	64.199	-0.036	-0.036	0.000	0.000	0.000	0.000
307	A	607	HOH	0	-0.027	-0.021	26.988	-0.341	-0.341	0.000	0.000	0.000	0.000
308	A	608	HOH	0	-0.017	-0.012	25.034	0.070	0.070	0.000	0.000	0.000	0.000
309	A	609	HOH	0	-0.004	-0.017	37.953	-0.154	-0.154	0.000	0.000	0.000	0.000
310	A	610	HOH	0	-0.032	-0.025	46.213	-0.097	-0.097	0.000	0.000	0.000	0.000
311	A	611	HOH	0	-0.038	-0.042	55.980	-0.082	-0.082	0.000	0.000	0.000	0.000
312	A	613	HOH	0	0.002	0.000	13.252	-0.063	-0.063	0.000	0.000	0.000	0.000
313	A	614	HOH	0	0.014	0.004	57.233	0.055	0.055	0.000	0.000	0.000	0.000
314	A	615	HOH	0	0.000	0.000	10.316	1.177	1.177	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS )