FMO DATABASE

FMODB ID: VKK51

Calculation Name: 3OLM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OLM

Chain ID: A

ChEMBL ID:

UniProt ID: P39940

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7494533.604346
FMO2-HF: Nuclear repulsion	7323868.513796
FMO2-HF: Total energy	-170665.09055
FMO2-MP2: Total energy	-171163.900733

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:385:GLN)

Summations of interaction energy for fragment #1(A:385:GLN)

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.
-1.035	0.602	-0.021	-0.719	-0.898	0.005

Interaction energy analysis for fragmet #1(A:385:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.031

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	387	GLY	0	0.009	0.011	3.793	-1.804	-0.167	-0.021	-0.719	-0.898	0.005
4	A	388	PRO	0	0.000	-0.007	5.802	0.724	0.724	0.000	0.000	0.000	0.000
5	A	389	LEU	0	0.011	0.009	9.001	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	390	PRO	0	-0.001	0.004	11.861	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	391	SER	0	0.024	-0.002	14.781	0.109	0.109	0.000	0.000	0.000	0.000
8	A	392	GLY	0	0.022	0.008	17.362	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	393	TRP	0	-0.050	-0.014	15.462	0.045	0.045	0.000	0.000	0.000	0.000
10	A	394	GLU	-1	-0.886	-0.955	16.152	0.469	0.469	0.000	0.000	0.000	0.000
11	A	395	MET	0	-0.057	-0.017	10.507	0.008	0.008	0.000	0.000	0.000	0.000
12	A	396	ARG	1	0.923	0.956	15.492	-0.445	-0.445	0.000	0.000	0.000	0.000
13	A	397	LEU	0	0.003	0.006	15.971	0.066	0.066	0.000	0.000	0.000	0.000
14	A	398	THR	0	-0.002	-0.011	19.308	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	399	ASN	0	-0.014	0.001	21.483	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	400	THR	0	0.006	0.012	21.661	0.062	0.062	0.000	0.000	0.000	0.000
17	A	401	ALA	0	0.038	0.013	18.646	0.000	0.000	0.000	0.000	0.000	0.000
18	A	402	ARG	1	0.913	0.970	18.158	-0.855	-0.855	0.000	0.000	0.000	0.000
19	A	403	VAL	0	0.015	0.010	12.076	0.021	0.021	0.000	0.000	0.000	0.000
20	A	404	TYR	0	-0.117	-0.076	13.174	-0.020	-0.020	0.000	0.000	0.000	0.000
21	A	405	PHE	0	0.003	-0.002	8.299	0.429	0.429	0.000	0.000	0.000	0.000
22	A	406	VAL	0	0.029	0.005	8.648	-0.544	-0.544	0.000	0.000	0.000	0.000
23	A	407	ASP	-1	-0.780	-0.875	7.594	2.865	2.865	0.000	0.000	0.000	0.000
24	A	408	HIS	0	0.043	-0.003	6.772	-1.064	-1.064	0.000	0.000	0.000	0.000
25	A	409	ASN	0	-0.067	-0.022	7.280	-1.056	-1.056	0.000	0.000	0.000	0.000
26	A	410	THR	0	-0.037	-0.033	10.586	-0.239	-0.239	0.000	0.000	0.000	0.000
27	A	411	LYS	1	0.802	0.909	11.951	-0.681	-0.681	0.000	0.000	0.000	0.000
28	A	412	THR	0	0.012	0.022	12.703	-0.068	-0.068	0.000	0.000	0.000	0.000
29	A	413	THR	0	-0.010	-0.028	12.193	0.327	0.327	0.000	0.000	0.000	0.000
30	A	414	THR	0	-0.006	-0.012	13.047	-0.182	-0.182	0.000	0.000	0.000	0.000
31	A	415	TRP	0	0.017	-0.012	13.928	0.218	0.218	0.000	0.000	0.000	0.000
32	A	416	ASP	-1	-0.847	-0.909	15.187	0.884	0.884	0.000	0.000	0.000	0.000
33	A	417	ASP	-1	-0.768	-0.880	10.141	2.240	2.240	0.000	0.000	0.000	0.000
34	A	418	PRO	0	0.023	0.022	8.280	-0.260	-0.260	0.000	0.000	0.000	0.000
35	A	419	ARG	1	0.771	0.861	6.851	-2.104	-2.104	0.000	0.000	0.000	0.000
36	A	420	LEU	0	-0.063	-0.029	10.874	-0.253	-0.253	0.000	0.000	0.000	0.000
37	A	421	PRO	0	-0.015	-0.014	14.503	0.032	0.032	0.000	0.000	0.000	0.000
38	A	422	SER	0	-0.015	0.004	16.822	0.019	0.019	0.000	0.000	0.000	0.000
39	A	423	SER	0	-0.037	-0.014	18.736	-0.051	-0.051	0.000	0.000	0.000	0.000
40	A	424	LEU	0	0.003	-0.011	21.692	0.032	0.032	0.000	0.000	0.000	0.000
41	A	425	ASP	-1	-0.903	-0.944	22.333	0.499	0.499	0.000	0.000	0.000	0.000
42	A	426	GLN	0	-0.011	-0.014	25.040	-0.046	-0.046	0.000	0.000	0.000	0.000
43	A	427	ASN	0	-0.025	-0.010	28.767	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	428	VAL	0	0.025	0.018	26.215	0.005	0.005	0.000	0.000	0.000	0.000
45	A	429	PRO	0	0.033	0.014	29.014	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	430	GLN	0	0.085	0.025	30.108	0.023	0.023	0.000	0.000	0.000	0.000
47	A	431	TYR	0	0.101	0.050	31.722	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	432	LYS	1	0.919	0.962	24.943	-0.390	-0.390	0.000	0.000	0.000	0.000
49	A	433	ARG	1	0.816	0.913	26.577	-0.202	-0.202	0.000	0.000	0.000	0.000
50	A	434	ASP	-1	-0.842	-0.916	26.492	0.156	0.156	0.000	0.000	0.000	0.000
51	A	435	PHE	0	0.031	0.023	25.490	0.001	0.001	0.000	0.000	0.000	0.000
52	A	436	ARG	1	0.938	0.967	21.070	-0.425	-0.425	0.000	0.000	0.000	0.000
53	A	437	ARG	1	0.942	0.972	22.840	-0.091	-0.091	0.000	0.000	0.000	0.000
54	A	438	LYS	1	0.821	0.904	24.115	-0.127	-0.127	0.000	0.000	0.000	0.000
55	A	439	VAL	0	0.053	0.033	21.304	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	440	ILE	0	-0.037	-0.007	18.749	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	441	TYR	0	-0.013	0.010	20.691	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	442	PHE	0	0.033	0.012	23.162	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	443	ARG	1	0.855	0.899	19.304	-0.232	-0.232	0.000	0.000	0.000	0.000
60	A	444	SER	0	-0.099	-0.043	18.220	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	445	GLN	0	0.006	-0.003	19.382	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	446	PRO	0	-0.020	-0.014	21.195	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	447	ALA	0	0.016	0.009	22.325	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	448	LEU	0	-0.036	0.000	21.760	0.017	0.017	0.000	0.000	0.000	0.000
65	A	449	ARG	1	0.911	0.961	17.173	0.318	0.318	0.000	0.000	0.000	0.000
66	A	450	ILE	0	-0.019	-0.004	15.936	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	451	LEU	0	0.001	0.009	17.274	-0.083	-0.083	0.000	0.000	0.000	0.000
68	A	452	PRO	0	-0.028	-0.020	15.207	0.034	0.034	0.000	0.000	0.000	0.000
69	A	453	GLY	0	0.042	0.023	17.028	0.005	0.005	0.000	0.000	0.000	0.000
70	A	454	GLN	0	-0.047	-0.048	18.192	0.020	0.020	0.000	0.000	0.000	0.000
71	A	455	CYS	0	-0.077	-0.017	20.750	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	456	HIS	0	-0.043	-0.029	22.799	0.045	0.045	0.000	0.000	0.000	0.000
73	A	457	ILE	0	0.029	0.028	26.012	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	458	LYS	1	0.941	0.979	28.515	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	459	VAL	0	0.017	0.013	31.107	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	460	ARG	1	0.956	0.986	33.564	-0.053	-0.053	0.000	0.000	0.000	0.000
77	A	461	ARG	1	0.901	0.939	30.878	-0.187	-0.187	0.000	0.000	0.000	0.000
78	A	462	LYS	1	0.940	0.964	35.988	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	463	ASN	0	-0.039	-0.012	38.533	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	464	ILE	0	0.024	0.020	32.681	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	465	PHE	0	0.062	0.044	36.316	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	466	GLU	-1	-0.866	-0.943	38.469	0.045	0.045	0.000	0.000	0.000	0.000
83	A	467	ASP	-1	-0.823	-0.924	36.022	0.059	0.059	0.000	0.000	0.000	0.000
84	A	468	ALA	0	0.002	-0.012	33.677	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	469	TYR	0	0.008	0.015	34.674	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	470	GLN	0	0.006	-0.008	37.104	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	471	GLU	-1	-0.889	-0.973	31.280	0.015	0.015	0.000	0.000	0.000	0.000
88	A	472	ILE	0	-0.047	-0.014	30.059	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	473	MET	0	-0.041	-0.016	32.879	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	474	ARG	1	0.854	0.949	34.625	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	475	GLN	0	0.027	0.036	28.315	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	476	THR	0	0.043	0.024	30.432	0.011	0.011	0.000	0.000	0.000	0.000
93	A	477	PRO	0	0.060	0.010	29.495	0.002	0.002	0.000	0.000	0.000	0.000
94	A	478	GLU	-1	-0.915	-0.968	26.675	-0.095	-0.095	0.000	0.000	0.000	0.000
95	A	479	ASP	-1	-0.920	-0.959	25.182	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	480	LEU	0	-0.008	-0.011	25.072	0.009	0.009	0.000	0.000	0.000	0.000
97	A	481	LYS	1	0.948	0.986	23.119	0.099	0.099	0.000	0.000	0.000	0.000
98	A	482	LYS	1	0.883	0.951	20.218	0.106	0.106	0.000	0.000	0.000	0.000
99	A	483	ARG	1	0.930	0.954	15.488	-0.175	-0.175	0.000	0.000	0.000	0.000
100	A	484	LEU	0	0.029	0.030	19.138	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	485	MET	0	-0.085	-0.046	19.939	0.039	0.039	0.000	0.000	0.000	0.000
102	A	486	ILE	0	0.036	0.025	22.735	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	487	LYS	1	0.911	0.954	24.051	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	488	PHE	0	0.018	-0.001	27.831	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	489	ASP	-1	-0.911	-0.976	31.263	0.076	0.076	0.000	0.000	0.000	0.000
106	A	490	GLY	0	-0.034	-0.018	34.009	0.003	0.003	0.000	0.000	0.000	0.000
107	A	491	GLU	-1	-0.985	-0.989	33.864	0.153	0.153	0.000	0.000	0.000	0.000
108	A	492	GLU	-1	-1.004	-0.989	28.239	0.138	0.138	0.000	0.000	0.000	0.000
109	A	501	ARG	1	0.873	0.923	21.763	-0.419	-0.419	0.000	0.000	0.000	0.000
110	A	502	GLU	-1	-0.752	-0.857	25.644	0.223	0.223	0.000	0.000	0.000	0.000
111	A	503	PHE	0	-0.033	-0.003	27.731	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	504	PHE	0	0.006	-0.009	25.505	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	505	PHE	0	-0.013	0.016	29.804	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	506	LEU	0	0.043	0.011	31.728	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	507	LEU	0	-0.005	0.004	32.258	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	508	SER	0	-0.025	-0.039	32.807	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	509	HIS	0	-0.033	-0.017	35.431	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	510	GLU	-1	-0.909	-0.955	37.757	0.095	0.095	0.000	0.000	0.000	0.000
119	A	511	MET	0	-0.079	-0.041	34.183	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	512	PHE	0	-0.069	-0.032	35.706	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	513	ASN	0	0.069	0.041	41.078	0.002	0.002	0.000	0.000	0.000	0.000
122	A	514	PRO	0	0.040	0.016	43.815	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	515	PHE	0	-0.034	-0.010	47.189	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	516	TYR	0	-0.054	-0.014	43.181	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	517	CYS	0	-0.070	-0.018	47.195	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	518	LEU	0	-0.012	0.003	42.497	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	519	PHE	0	0.017	-0.016	40.405	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	520	GLU	-1	-0.885	-0.953	45.090	0.061	0.061	0.000	0.000	0.000	0.000
129	A	521	TYR	0	0.013	-0.006	44.001	0.002	0.002	0.000	0.000	0.000	0.000
130	A	522	SER	0	0.017	0.012	46.824	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	523	ALA	0	0.036	0.026	49.003	0.003	0.003	0.000	0.000	0.000	0.000
132	A	524	TYR	0	-0.057	-0.052	51.465	0.001	0.001	0.000	0.000	0.000	0.000
133	A	525	ASP	-1	-0.921	-0.950	50.233	0.097	0.097	0.000	0.000	0.000	0.000
134	A	526	ASN	0	0.025	0.029	46.473	0.004	0.004	0.000	0.000	0.000	0.000
135	A	527	TYR	0	-0.024	-0.016	44.478	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	528	THR	0	-0.026	-0.012	42.307	0.005	0.005	0.000	0.000	0.000	0.000
137	A	529	ILE	0	-0.047	-0.019	39.435	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	530	GLN	0	-0.011	-0.014	43.075	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	531	ILE	0	-0.034	-0.020	42.986	0.001	0.001	0.000	0.000	0.000	0.000
140	A	532	ASN	0	0.037	0.025	45.883	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	533	PRO	0	0.055	0.031	49.005	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	534	ASN	0	-0.002	-0.004	51.494	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	535	SER	0	0.041	0.000	48.085	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	536	GLY	0	-0.048	-0.039	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	537	ILE	0	-0.046	-0.009	52.027	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	538	ASN	0	0.025	0.021	49.256	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	539	PRO	0	-0.005	0.007	49.603	0.000	0.000	0.000	0.000	0.000	0.000
148	A	540	GLU	-1	-0.871	-0.929	46.204	0.015	0.015	0.000	0.000	0.000	0.000
149	A	541	HIS	0	-0.023	-0.033	45.253	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	542	LEU	0	0.037	0.020	44.078	0.002	0.002	0.000	0.000	0.000	0.000
151	A	543	ASN	0	-0.003	-0.004	41.899	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	544	TYR	0	-0.001	-0.006	40.287	0.000	0.000	0.000	0.000	0.000	0.000
153	A	545	PHE	0	0.020	0.018	39.799	0.006	0.006	0.000	0.000	0.000	0.000
154	A	546	LYS	1	0.907	0.983	36.835	0.011	0.011	0.000	0.000	0.000	0.000
155	A	547	PHE	0	0.002	-0.035	34.186	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	548	ILE	0	0.019	-0.004	35.038	0.005	0.005	0.000	0.000	0.000	0.000
157	A	549	GLY	0	0.028	0.016	35.021	0.010	0.010	0.000	0.000	0.000	0.000
158	A	550	ARG	1	0.793	0.903	32.154	0.008	0.008	0.000	0.000	0.000	0.000
159	A	551	VAL	0	0.009	0.003	30.684	0.007	0.007	0.000	0.000	0.000	0.000
160	A	552	VAL	0	0.010	0.009	30.035	0.016	0.016	0.000	0.000	0.000	0.000
161	A	553	GLY	0	0.045	0.014	29.665	0.013	0.013	0.000	0.000	0.000	0.000
162	A	554	LEU	0	-0.040	-0.018	25.469	0.006	0.006	0.000	0.000	0.000	0.000
163	A	555	GLY	0	-0.004	-0.017	25.329	0.014	0.014	0.000	0.000	0.000	0.000
164	A	556	VAL	0	0.050	0.039	24.971	0.029	0.029	0.000	0.000	0.000	0.000
165	A	557	PHE	0	-0.002	0.004	20.703	0.022	0.022	0.000	0.000	0.000	0.000
166	A	558	HIS	0	-0.078	-0.031	20.562	0.030	0.030	0.000	0.000	0.000	0.000
167	A	559	ARG	1	0.789	0.883	16.323	-0.352	-0.352	0.000	0.000	0.000	0.000
168	A	560	ARG	1	0.869	0.969	19.210	-0.311	-0.311	0.000	0.000	0.000	0.000
169	A	561	PHE	0	0.016	0.012	23.906	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	562	LEU	0	-0.013	-0.013	27.674	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	563	ASP	-1	-0.895	-0.944	31.227	0.193	0.193	0.000	0.000	0.000	0.000
172	A	564	ALA	0	0.018	0.009	33.860	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	565	PHE	0	0.014	0.008	36.143	0.008	0.008	0.000	0.000	0.000	0.000
174	A	566	PHE	0	-0.002	0.012	35.169	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	567	VAL	0	0.061	0.041	39.979	0.004	0.004	0.000	0.000	0.000	0.000
176	A	568	GLY	0	0.057	0.014	41.375	0.000	0.000	0.000	0.000	0.000	0.000
177	A	569	ALA	0	0.041	0.004	41.668	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	570	LEU	0	0.027	0.016	40.012	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	571	TYR	0	0.055	0.028	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	572	LYS	1	0.818	0.912	38.132	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	573	MET	0	0.000	0.011	40.702	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	574	MET	0	-0.027	-0.011	34.321	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	575	LEU	0	-0.083	-0.019	34.275	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	576	ARG	1	0.910	0.963	37.657	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	577	LYS	1	0.901	0.963	38.398	-0.072	-0.072	0.000	0.000	0.000	0.000
186	A	578	LYS	1	0.934	0.973	42.592	-0.035	-0.035	0.000	0.000	0.000	0.000
187	A	579	VAL	0	0.022	0.010	45.957	0.004	0.004	0.000	0.000	0.000	0.000
188	A	580	VAL	0	-0.087	-0.062	47.657	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	581	LEU	0	0.124	0.046	50.461	0.002	0.002	0.000	0.000	0.000	0.000
190	A	582	GLN	0	0.025	0.000	48.780	0.002	0.002	0.000	0.000	0.000	0.000
191	A	583	ASP	-1	-0.794	-0.898	45.862	0.068	0.068	0.000	0.000	0.000	0.000
192	A	584	MET	0	-0.052	-0.004	48.119	0.002	0.002	0.000	0.000	0.000	0.000
193	A	585	GLU	-1	-0.943	-0.950	48.971	0.077	0.077	0.000	0.000	0.000	0.000
194	A	586	GLY	0	-0.011	-0.009	46.630	0.002	0.002	0.000	0.000	0.000	0.000
195	A	587	VAL	0	-0.109	-0.049	47.057	0.001	0.001	0.000	0.000	0.000	0.000
196	A	588	ASP	-1	-0.776	-0.921	48.804	0.059	0.059	0.000	0.000	0.000	0.000
197	A	589	ALA	0	0.091	0.048	52.395	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	590	GLU	-1	-0.910	-0.945	53.872	0.056	0.056	0.000	0.000	0.000	0.000
199	A	591	VAL	0	0.003	-0.011	55.646	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	592	TYR	0	-0.042	-0.014	52.962	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	593	ASN	0	0.016	0.000	55.884	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	594	SER	0	-0.010	0.006	58.574	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	595	LEU	0	-0.024	-0.027	56.926	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	596	ASN	0	-0.026	-0.018	57.593	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	597	TRP	0	0.051	0.038	59.496	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	598	MET	0	-0.007	-0.001	62.975	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	599	LEU	0	-0.098	-0.049	59.223	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	600	GLU	-1	-0.981	-0.979	60.368	0.049	0.049	0.000	0.000	0.000	0.000
209	A	601	ASN	0	-0.083	-0.031	64.654	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	602	SER	0	-0.055	-0.036	68.093	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	603	ILE	0	-0.001	-0.029	67.797	0.001	0.001	0.000	0.000	0.000	0.000
212	A	604	ASP	-1	-0.891	-0.939	71.138	0.024	0.024	0.000	0.000	0.000	0.000
213	A	605	GLY	0	-0.032	-0.012	74.355	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	606	VAL	0	-0.119	-0.040	70.833	0.000	0.000	0.000	0.000	0.000	0.000
215	A	607	LEU	0	-0.054	-0.044	67.448	0.001	0.001	0.000	0.000	0.000	0.000
216	A	608	ASP	-1	-0.854	-0.901	71.702	0.025	0.025	0.000	0.000	0.000	0.000
217	A	609	LEU	0	-0.033	-0.013	65.725	0.000	0.000	0.000	0.000	0.000	0.000
218	A	610	THR	0	0.092	0.044	68.226	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	611	PHE	0	-0.051	-0.017	64.080	0.002	0.002	0.000	0.000	0.000	0.000
220	A	612	SER	0	-0.084	-0.058	63.898	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	613	ALA	0	0.027	-0.001	59.973	0.002	0.002	0.000	0.000	0.000	0.000
222	A	614	ASP	-1	-0.942	-0.968	61.758	0.032	0.032	0.000	0.000	0.000	0.000
223	A	615	ASP	-1	-0.839	-0.909	55.918	0.045	0.045	0.000	0.000	0.000	0.000
224	A	616	GLU	-1	-0.935	-0.959	59.248	0.042	0.042	0.000	0.000	0.000	0.000
225	A	617	ARG	1	0.932	0.949	56.414	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	618	PHE	0	-0.068	-0.044	55.355	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	619	GLY	0	0.008	0.012	59.804	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	620	GLU	-1	-0.969	-0.978	62.111	0.027	0.027	0.000	0.000	0.000	0.000
229	A	621	VAL	0	0.016	0.021	62.198	0.001	0.001	0.000	0.000	0.000	0.000
230	A	622	VAL	0	-0.041	-0.022	59.934	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	623	THR	0	0.009	0.009	61.800	0.000	0.000	0.000	0.000	0.000	0.000
232	A	624	VAL	0	-0.038	-0.039	59.217	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	625	ASP	-1	-0.849	-0.907	62.308	0.018	0.018	0.000	0.000	0.000	0.000
234	A	626	LEU	0	-0.025	-0.016	59.864	0.000	0.000	0.000	0.000	0.000	0.000
235	A	627	LYS	1	0.876	0.948	60.912	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	628	PRO	0	-0.027	-0.032	63.538	0.000	0.000	0.000	0.000	0.000	0.000
237	A	629	ASP	-1	-0.845	-0.929	66.004	0.012	0.012	0.000	0.000	0.000	0.000
238	A	630	GLY	0	0.018	0.023	66.140	0.000	0.000	0.000	0.000	0.000	0.000
239	A	631	ARG	1	0.863	0.917	65.466	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	632	ASN	0	-0.070	-0.037	68.903	0.001	0.001	0.000	0.000	0.000	0.000
241	A	633	ILE	0	-0.087	-0.031	68.603	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	634	GLU	-1	-0.884	-0.953	70.168	0.023	0.023	0.000	0.000	0.000	0.000
243	A	635	VAL	0	-0.035	-0.003	66.906	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	636	THR	0	0.033	0.012	69.836	0.000	0.000	0.000	0.000	0.000	0.000
245	A	637	ASP	-1	-0.772	-0.925	69.398	0.028	0.028	0.000	0.000	0.000	0.000
246	A	638	GLY	0	-0.071	-0.029	69.207	0.000	0.000	0.000	0.000	0.000	0.000
247	A	639	ASN	0	-0.017	0.000	67.226	0.001	0.001	0.000	0.000	0.000	0.000
248	A	640	LYS	1	0.967	1.005	65.057	-0.031	-0.031	0.000	0.000	0.000	0.000
249	A	641	LYS	1	0.862	0.940	58.155	-0.032	-0.032	0.000	0.000	0.000	0.000
250	A	642	GLU	-1	-0.879	-0.945	61.242	0.017	0.017	0.000	0.000	0.000	0.000
251	A	643	TYR	0	0.024	0.011	61.342	0.001	0.001	0.000	0.000	0.000	0.000
252	A	644	VAL	0	0.021	0.007	58.134	0.001	0.001	0.000	0.000	0.000	0.000
253	A	645	GLU	-1	-0.937	-0.986	56.672	0.031	0.031	0.000	0.000	0.000	0.000
254	A	646	LEU	0	-0.035	-0.021	56.366	0.001	0.001	0.000	0.000	0.000	0.000
255	A	647	TYR	0	0.087	0.043	57.102	0.000	0.000	0.000	0.000	0.000	0.000
256	A	648	THR	0	-0.059	-0.040	53.452	0.002	0.002	0.000	0.000	0.000	0.000
257	A	649	GLN	0	-0.042	-0.016	50.565	0.000	0.000	0.000	0.000	0.000	0.000
258	A	650	TRP	0	0.135	0.060	52.261	0.002	0.002	0.000	0.000	0.000	0.000
259	A	651	ARG	1	0.807	0.897	50.531	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	652	ILE	0	-0.059	-0.027	47.711	0.004	0.004	0.000	0.000	0.000	0.000
261	A	653	VAL	0	-0.032	-0.014	47.537	0.002	0.002	0.000	0.000	0.000	0.000
262	A	654	ASP	-1	-0.901	-0.963	49.044	0.023	0.023	0.000	0.000	0.000	0.000
263	A	655	ARG	1	0.808	0.942	51.652	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	656	VAL	0	0.021	-0.003	46.460	0.000	0.000	0.000	0.000	0.000	0.000
265	A	657	GLN	0	-0.011	0.011	47.489	0.000	0.000	0.000	0.000	0.000	0.000
266	A	658	GLU	-1	-0.991	-0.999	46.980	0.018	0.018	0.000	0.000	0.000	0.000
267	A	659	GLN	0	0.093	0.034	45.633	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	660	PHE	0	0.019	-0.013	40.572	0.001	0.001	0.000	0.000	0.000	0.000
269	A	661	LYS	1	0.921	0.974	41.932	0.001	0.001	0.000	0.000	0.000	0.000
270	A	662	ALA	0	-0.004	0.001	41.551	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	663	PHE	0	0.005	-0.003	36.590	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	664	MET	0	-0.060	-0.025	36.259	0.003	0.003	0.000	0.000	0.000	0.000
273	A	665	ASP	-1	-0.950	-0.970	37.057	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	666	GLY	0	0.007	0.005	35.437	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	667	PHE	0	-0.010	-0.007	31.122	0.002	0.002	0.000	0.000	0.000	0.000
276	A	668	ASN	0	0.061	0.014	31.887	0.007	0.007	0.000	0.000	0.000	0.000
277	A	669	GLU	-1	-0.847	-0.901	32.053	-0.023	-0.023	0.000	0.000	0.000	0.000
278	A	670	LEU	0	-0.117	-0.060	26.867	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	671	ILE	0	-0.098	-0.046	26.743	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	672	PRO	0	0.025	0.025	28.100	0.003	0.003	0.000	0.000	0.000	0.000
281	A	673	GLU	-1	-0.813	-0.934	31.154	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	674	ASP	-1	-0.954	-0.977	31.780	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	675	LEU	0	-0.022	-0.008	26.740	0.004	0.004	0.000	0.000	0.000	0.000
284	A	676	VAL	0	-0.004	-0.005	29.620	0.019	0.019	0.000	0.000	0.000	0.000
285	A	677	THR	0	-0.043	-0.015	31.408	0.014	0.014	0.000	0.000	0.000	0.000
286	A	678	VAL	0	-0.045	-0.008	28.990	0.001	0.001	0.000	0.000	0.000	0.000
287	A	679	PHE	0	-0.059	-0.043	26.291	0.018	0.018	0.000	0.000	0.000	0.000
288	A	680	ASP	-1	-0.856	-0.918	32.263	0.110	0.110	0.000	0.000	0.000	0.000
289	A	681	GLU	-1	-0.787	-0.934	34.564	0.090	0.090	0.000	0.000	0.000	0.000
290	A	682	ARG	1	0.999	1.007	31.888	-0.168	-0.168	0.000	0.000	0.000	0.000
291	A	683	GLU	-1	-0.922	-0.981	30.538	0.158	0.158	0.000	0.000	0.000	0.000
292	A	684	LEU	0	-0.001	-0.001	30.472	0.016	0.016	0.000	0.000	0.000	0.000
293	A	685	GLU	-1	-0.902	-0.946	31.750	0.153	0.153	0.000	0.000	0.000	0.000
294	A	686	LEU	0	-0.041	-0.027	28.971	0.015	0.015	0.000	0.000	0.000	0.000
295	A	687	LEU	0	-0.098	-0.043	25.461	0.027	0.027	0.000	0.000	0.000	0.000
296	A	688	ILE	0	0.009	0.008	27.626	0.002	0.002	0.000	0.000	0.000	0.000
297	A	689	GLY	0	0.037	0.029	29.940	0.005	0.005	0.000	0.000	0.000	0.000
298	A	690	GLY	0	-0.032	-0.008	28.439	0.018	0.018	0.000	0.000	0.000	0.000
299	A	691	ILE	0	-0.034	-0.024	28.119	-0.022	-0.022	0.000	0.000	0.000	0.000
300	A	692	ALA	0	0.053	0.013	29.973	0.015	0.015	0.000	0.000	0.000	0.000
301	A	693	GLU	-1	-0.984	-0.972	32.378	0.221	0.221	0.000	0.000	0.000	0.000
302	A	694	ILE	0	-0.026	-0.010	30.256	0.028	0.028	0.000	0.000	0.000	0.000
303	A	695	ASP	-1	-0.844	-0.937	29.469	0.339	0.339	0.000	0.000	0.000	0.000
304	A	696	ILE	0	0.005	-0.004	29.519	0.027	0.027	0.000	0.000	0.000	0.000
305	A	697	GLU	-1	-0.902	-0.948	29.542	0.380	0.380	0.000	0.000	0.000	0.000
306	A	698	ASP	-1	-0.812	-0.901	24.475	0.578	0.578	0.000	0.000	0.000	0.000
307	A	699	TRP	0	0.007	-0.006	24.880	0.042	0.042	0.000	0.000	0.000	0.000
308	A	700	LYS	1	0.906	0.960	25.300	-0.342	-0.342	0.000	0.000	0.000	0.000
309	A	701	LYS	1	0.906	0.965	21.949	-0.608	-0.608	0.000	0.000	0.000	0.000
310	A	702	HIS	0	-0.129	-0.080	19.374	0.137	0.137	0.000	0.000	0.000	0.000
311	A	703	THR	0	0.004	0.003	21.387	0.008	0.008	0.000	0.000	0.000	0.000
312	A	704	ASP	-1	-0.894	-0.924	17.444	1.134	1.134	0.000	0.000	0.000	0.000
313	A	705	TYR	0	0.056	0.011	20.987	-0.083	-0.083	0.000	0.000	0.000	0.000
314	A	706	ARG	1	0.904	0.960	17.807	-0.724	-0.724	0.000	0.000	0.000	0.000
315	A	707	GLY	0	0.028	0.010	23.301	-0.047	-0.047	0.000	0.000	0.000	0.000
316	A	708	TYR	0	-0.082	-0.052	25.675	-0.045	-0.045	0.000	0.000	0.000	0.000
317	A	709	GLN	0	-0.029	-0.015	25.892	0.065	0.065	0.000	0.000	0.000	0.000
318	A	710	GLU	-1	-0.887	-0.948	26.694	0.471	0.471	0.000	0.000	0.000	0.000
319	A	711	SER	0	-0.023	-0.015	28.440	-0.019	-0.019	0.000	0.000	0.000	0.000
320	A	712	ASP	-1	-0.836	-0.918	30.579	0.367	0.367	0.000	0.000	0.000	0.000
321	A	713	GLU	-1	-0.892	-0.956	32.825	0.240	0.240	0.000	0.000	0.000	0.000
322	A	714	VAL	0	0.017	0.011	33.442	0.000	0.000	0.000	0.000	0.000	0.000
323	A	715	ILE	0	0.003	0.014	29.018	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	716	GLN	0	-0.063	-0.044	32.149	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	717	TRP	0	-0.017	-0.017	34.574	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	718	PHE	0	0.026	0.014	29.838	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	719	TRP	0	0.039	0.003	27.257	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	720	LYS	1	0.879	0.961	33.736	-0.221	-0.221	0.000	0.000	0.000	0.000
329	A	721	CYS	0	0.002	0.014	36.923	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	722	VAL	0	-0.029	-0.008	32.388	-0.009	-0.009	0.000	0.000	0.000	0.000
331	A	723	SER	0	-0.101	-0.063	35.613	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	724	GLU	-1	-0.880	-0.948	36.936	0.197	0.197	0.000	0.000	0.000	0.000
333	A	725	TRP	0	-0.046	-0.009	35.467	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	726	ASP	-1	-0.735	-0.886	39.000	0.200	0.200	0.000	0.000	0.000	0.000
335	A	727	ASN	0	0.020	-0.020	35.357	0.027	0.027	0.000	0.000	0.000	0.000
336	A	728	GLU	-1	-0.898	-0.938	36.456	0.176	0.176	0.000	0.000	0.000	0.000
337	A	729	GLN	0	-0.040	-0.023	37.605	0.008	0.008	0.000	0.000	0.000	0.000
338	A	730	ARG	1	0.859	0.947	33.387	-0.249	-0.249	0.000	0.000	0.000	0.000
339	A	731	ALA	0	0.041	0.022	32.815	0.020	0.020	0.000	0.000	0.000	0.000
340	A	732	ARG	1	0.997	0.998	33.364	-0.184	-0.184	0.000	0.000	0.000	0.000
341	A	733	LEU	0	-0.014	0.002	31.252	0.004	0.004	0.000	0.000	0.000	0.000
342	A	734	LEU	0	-0.018	-0.020	27.320	0.021	0.021	0.000	0.000	0.000	0.000
343	A	735	GLN	0	0.037	0.012	29.349	0.013	0.013	0.000	0.000	0.000	0.000
344	A	736	PHE	0	0.017	0.025	30.854	0.007	0.007	0.000	0.000	0.000	0.000
345	A	737	THR	0	-0.044	0.000	26.623	0.013	0.013	0.000	0.000	0.000	0.000
346	A	738	THR	0	-0.091	-0.051	24.020	0.014	0.014	0.000	0.000	0.000	0.000
347	A	739	GLY	0	0.024	-0.007	26.023	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	740	THR	0	-0.067	-0.039	26.432	-0.027	-0.027	0.000	0.000	0.000	0.000
349	A	741	SER	0	0.069	0.027	29.326	0.021	0.021	0.000	0.000	0.000	0.000
350	A	742	ARG	1	0.880	0.965	28.476	-0.212	-0.212	0.000	0.000	0.000	0.000
351	A	743	ILE	0	0.017	-0.002	24.977	0.037	0.037	0.000	0.000	0.000	0.000
352	A	744	PRO	0	-0.038	-0.018	21.559	-0.028	-0.028	0.000	0.000	0.000	0.000
353	A	745	VAL	0	0.062	0.024	24.123	0.011	0.011	0.000	0.000	0.000	0.000
354	A	746	ASN	0	-0.152	-0.100	20.021	-0.053	-0.053	0.000	0.000	0.000	0.000
355	A	747	GLY	0	0.063	0.054	23.142	0.013	0.013	0.000	0.000	0.000	0.000
356	A	748	PHE	0	0.036	0.000	22.386	0.032	0.032	0.000	0.000	0.000	0.000
357	A	749	LYS	1	0.826	0.927	16.961	-0.824	-0.824	0.000	0.000	0.000	0.000
358	A	750	ASP	-1	-0.799	-0.881	17.070	1.009	1.009	0.000	0.000	0.000	0.000
359	A	751	LEU	0	0.008	0.021	18.358	-0.057	-0.057	0.000	0.000	0.000	0.000
360	A	752	GLN	0	0.036	0.003	16.402	0.160	0.160	0.000	0.000	0.000	0.000
361	A	753	GLY	0	0.043	0.010	17.518	-0.053	-0.053	0.000	0.000	0.000	0.000
362	A	754	SER	0	-0.077	-0.063	18.193	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	755	ASP	-1	-0.888	-0.926	13.571	0.787	0.787	0.000	0.000	0.000	0.000
364	A	756	GLY	0	0.000	0.004	13.110	0.035	0.035	0.000	0.000	0.000	0.000
365	A	757	PRO	0	-0.018	0.003	12.485	-0.077	-0.077	0.000	0.000	0.000	0.000
366	A	758	ARG	1	0.760	0.878	13.704	-0.946	-0.946	0.000	0.000	0.000	0.000
367	A	759	ARG	1	0.956	0.998	16.395	-1.267	-1.267	0.000	0.000	0.000	0.000
368	A	760	PHE	0	0.079	0.041	18.762	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	761	THR	0	-0.045	0.004	20.635	0.036	0.036	0.000	0.000	0.000	0.000
370	A	762	ILE	0	0.053	0.022	22.726	-0.042	-0.042	0.000	0.000	0.000	0.000
371	A	763	GLU	-1	-0.916	-0.977	24.728	0.538	0.538	0.000	0.000	0.000	0.000
372	A	764	LYS	1	0.930	0.974	26.189	-0.387	-0.387	0.000	0.000	0.000	0.000
373	A	765	ALA	0	-0.020	-0.013	28.904	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	766	GLY	0	0.041	0.025	30.788	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	767	GLU	-1	-0.923	-0.970	34.209	0.233	0.233	0.000	0.000	0.000	0.000
376	A	768	VAL	0	0.009	-0.004	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	769	GLN	0	-0.032	-0.024	39.657	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	770	GLN	0	-0.046	-0.015	36.816	0.003	0.003	0.000	0.000	0.000	0.000
379	A	771	LEU	0	0.035	0.022	38.051	0.006	0.006	0.000	0.000	0.000	0.000
380	A	772	PRO	0	0.010	0.001	33.415	0.006	0.006	0.000	0.000	0.000	0.000
381	A	773	LYS	1	0.974	0.998	31.535	-0.250	-0.250	0.000	0.000	0.000	0.000
382	A	774	SER	0	0.011	0.001	28.589	0.020	0.020	0.000	0.000	0.000	0.000
383	A	775	HIS	0	-0.011	0.010	24.322	0.010	0.010	0.000	0.000	0.000	0.000
384	A	776	THR	0	0.149	0.074	24.196	0.052	0.052	0.000	0.000	0.000	0.000
385	A	777	CYS	0	-0.082	-0.021	19.973	0.026	0.026	0.000	0.000	0.000	0.000
386	A	778	PHE	0	-0.086	-0.070	17.161	0.053	0.053	0.000	0.000	0.000	0.000
387	A	779	ASN	0	-0.001	-0.010	20.064	-0.014	-0.014	0.000	0.000	0.000	0.000
388	A	780	ARG	1	0.917	0.963	20.031	-0.549	-0.549	0.000	0.000	0.000	0.000
389	A	781	VAL	0	0.007	0.002	24.312	-0.040	-0.040	0.000	0.000	0.000	0.000
390	A	782	ASP	-1	-0.897	-0.946	27.480	0.411	0.411	0.000	0.000	0.000	0.000
391	A	783	LEU	0	0.010	-0.008	29.426	-0.031	-0.031	0.000	0.000	0.000	0.000
392	A	784	PRO	0	0.021	0.039	31.759	0.013	0.013	0.000	0.000	0.000	0.000
393	A	785	GLN	0	0.015	0.002	34.107	0.007	0.007	0.000	0.000	0.000	0.000
394	A	786	TYR	0	-0.042	-0.042	35.439	-0.012	-0.012	0.000	0.000	0.000	0.000
395	A	787	VAL	0	0.015	-0.003	38.482	0.008	0.008	0.000	0.000	0.000	0.000
396	A	788	ASP	-1	-0.848	-0.932	41.058	0.182	0.182	0.000	0.000	0.000	0.000
397	A	789	TYR	0	-0.012	-0.005	39.642	0.010	0.010	0.000	0.000	0.000	0.000
398	A	790	ASP	-1	-0.845	-0.923	41.630	0.179	0.179	0.000	0.000	0.000	0.000
399	A	791	SER	0	-0.025	-0.006	42.669	0.001	0.001	0.000	0.000	0.000	0.000
400	A	792	MET	0	-0.032	-0.003	36.723	0.007	0.007	0.000	0.000	0.000	0.000
401	A	793	LYS	1	0.929	0.960	39.120	-0.202	-0.202	0.000	0.000	0.000	0.000
402	A	794	GLN	0	-0.007	0.008	40.554	0.000	0.000	0.000	0.000	0.000	0.000
403	A	795	LYS	1	0.899	0.945	39.306	-0.192	-0.192	0.000	0.000	0.000	0.000
404	A	796	LEU	0	-0.013	-0.010	34.495	0.003	0.003	0.000	0.000	0.000	0.000
405	A	797	THR	0	-0.023	-0.039	37.774	0.003	0.003	0.000	0.000	0.000	0.000
406	A	798	LEU	0	-0.016	0.012	40.187	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	799	ALA	0	0.027	0.016	36.143	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	800	VAL	0	-0.041	-0.028	34.792	0.002	0.002	0.000	0.000	0.000	0.000
409	A	801	GLU	-1	-0.940	-0.962	37.163	0.160	0.160	0.000	0.000	0.000	0.000
410	A	802	GLU	-1	-0.980	-0.999	39.090	0.153	0.153	0.000	0.000	0.000	0.000
411	A	803	THR	0	-0.102	-0.041	34.881	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	804	ILE	0	-0.064	-0.014	36.863	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:385:GLN)