FMO DATABASE

FMODB ID: 1667Z

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	OptHSide
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	-7499353.645077
FMO2-HF: Nuclear repulsion	7328686.085834
FMO2-HF: Total energy	-170667.559243
FMO2-MP2: Total energy	-171166.438652

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.
-0.318	1.771	-0.023	-0.99	-1.077	0.007

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 : 0.005 / q_NPA : -0.008

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	0.020	0.014	3.793	-0.822	1.267	-0.023	-0.990	-1.077	0.007
4	A	388	PRO	0	-0.001	-0.008	5.913	0.482	0.482	0.000	0.000	0.000	0.000
5	A	389	LEU	0	0.008	0.009	9.101	-0.219	-0.219	0.000	0.000	0.000	0.000
6	A	390	PRO	0	0.008	0.006	11.879	0.086	0.086	0.000	0.000	0.000	0.000
7	A	391	SER	0	0.024	-0.003	14.890	0.134	0.134	0.000	0.000	0.000	0.000
8	A	392	GLY	0	0.017	0.007	17.466	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	393	TRP	0	-0.051	-0.015	15.480	0.009	0.009	0.000	0.000	0.000	0.000
10	A	394	GLU	-1	-0.804	-0.869	16.212	0.036	0.036	0.000	0.000	0.000	0.000
11	A	395	MET	0	-0.041	-0.011	10.496	-0.087	-0.087	0.000	0.000	0.000	0.000
12	A	396	ARG	1	0.828	0.867	15.499	0.088	0.088	0.000	0.000	0.000	0.000
13	A	397	LEU	0	-0.003	0.002	15.751	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	398	THR	0	0.006	-0.004	19.304	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	399	ASN	0	-0.023	-0.006	21.475	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	400	THR	0	-0.002	0.010	21.721	0.041	0.041	0.000	0.000	0.000	0.000
17	A	401	ALA	0	0.053	0.019	19.104	0.016	0.016	0.000	0.000	0.000	0.000
18	A	402	ARG	1	0.903	0.962	18.249	-0.792	-0.792	0.000	0.000	0.000	0.000
19	A	403	VAL	0	0.007	0.005	12.306	0.025	0.025	0.000	0.000	0.000	0.000
20	A	404	TYR	0	-0.117	-0.078	13.060	0.051	0.051	0.000	0.000	0.000	0.000
21	A	405	PHE	0	0.003	0.001	8.423	0.301	0.301	0.000	0.000	0.000	0.000
22	A	406	VAL	0	0.030	0.004	8.589	-0.460	-0.460	0.000	0.000	0.000	0.000
23	A	407	ASP	-1	-0.728	-0.824	7.377	5.104	5.104	0.000	0.000	0.000	0.000
24	A	408	HIS	0	0.049	0.004	6.973	-1.115	-1.115	0.000	0.000	0.000	0.000
25	A	409	ASN	0	-0.084	-0.034	6.563	-1.241	-1.241	0.000	0.000	0.000	0.000
26	A	410	THR	0	-0.045	-0.050	10.237	-0.553	-0.553	0.000	0.000	0.000	0.000
27	A	411	LYS	1	0.822	0.914	11.694	-2.063	-2.063	0.000	0.000	0.000	0.000
28	A	412	THR	0	0.026	0.014	12.358	-0.227	-0.227	0.000	0.000	0.000	0.000
29	A	413	THR	0	-0.008	-0.013	11.916	0.398	0.398	0.000	0.000	0.000	0.000
30	A	414	THR	0	0.001	0.003	12.894	-0.210	-0.210	0.000	0.000	0.000	0.000
31	A	415	TRP	0	0.003	-0.024	13.844	0.161	0.161	0.000	0.000	0.000	0.000
32	A	416	ASP	-1	-0.843	-0.887	15.086	0.967	0.967	0.000	0.000	0.000	0.000
33	A	417	ASP	-1	-0.758	-0.855	10.140	2.111	2.111	0.000	0.000	0.000	0.000
34	A	418	PRO	0	0.025	0.020	8.056	-0.229	-0.229	0.000	0.000	0.000	0.000
35	A	419	ARG	1	0.775	0.850	6.845	-1.589	-1.589	0.000	0.000	0.000	0.000
36	A	420	LEU	0	-0.065	-0.032	10.889	-0.324	-0.324	0.000	0.000	0.000	0.000
37	A	421	PRO	0	-0.014	-0.014	14.502	0.091	0.091	0.000	0.000	0.000	0.000
38	A	422	SER	0	-0.023	-0.025	16.619	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	423	SER	0	-0.035	-0.008	18.595	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	424	LEU	0	0.004	-0.010	21.384	0.046	0.046	0.000	0.000	0.000	0.000
41	A	425	ASP	-1	-0.776	-0.857	22.864	0.680	0.680	0.000	0.000	0.000	0.000
42	A	426	GLN	0	0.001	-0.007	24.758	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	427	ASN	0	-0.043	-0.021	28.488	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	428	VAL	0	0.030	0.021	26.071	0.005	0.005	0.000	0.000	0.000	0.000
45	A	429	PRO	0	0.051	0.016	28.771	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	430	GLN	0	0.048	0.014	29.719	0.039	0.039	0.000	0.000	0.000	0.000
47	A	431	TYR	0	0.090	0.038	31.294	0.014	0.014	0.000	0.000	0.000	0.000
48	A	432	LYS	1	0.903	0.954	24.938	-0.609	-0.609	0.000	0.000	0.000	0.000
49	A	433	ARG	1	0.892	0.954	26.159	-0.389	-0.389	0.000	0.000	0.000	0.000
50	A	434	ASP	-1	-0.791	-0.885	26.047	0.439	0.439	0.000	0.000	0.000	0.000
51	A	435	PHE	0	0.053	0.039	25.476	0.025	0.025	0.000	0.000	0.000	0.000
52	A	436	ARG	1	0.816	0.875	20.895	-0.714	-0.714	0.000	0.000	0.000	0.000
53	A	437	ARG	1	0.841	0.906	22.370	-0.377	-0.377	0.000	0.000	0.000	0.000
54	A	438	LYS	1	0.812	0.891	23.613	-0.359	-0.359	0.000	0.000	0.000	0.000
55	A	439	VAL	0	0.033	0.021	20.837	0.007	0.007	0.000	0.000	0.000	0.000
56	A	440	ILE	0	-0.039	-0.006	18.271	0.042	0.042	0.000	0.000	0.000	0.000
57	A	441	TYR	0	-0.007	0.015	20.167	0.027	0.027	0.000	0.000	0.000	0.000
58	A	442	PHE	0	0.030	0.012	22.755	0.004	0.004	0.000	0.000	0.000	0.000
59	A	443	ARG	1	0.852	0.897	19.134	-0.709	-0.709	0.000	0.000	0.000	0.000
60	A	444	SER	0	-0.072	-0.029	17.666	0.015	0.015	0.000	0.000	0.000	0.000
61	A	445	GLN	0	0.039	0.007	19.183	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	446	PRO	0	-0.037	-0.023	21.453	0.029	0.029	0.000	0.000	0.000	0.000
63	A	447	ALA	0	0.024	0.016	22.594	0.001	0.001	0.000	0.000	0.000	0.000
64	A	448	LEU	0	-0.032	-0.001	22.090	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	449	ARG	1	0.847	0.934	17.403	-0.504	-0.504	0.000	0.000	0.000	0.000
66	A	450	ILE	0	-0.024	-0.006	16.273	-0.050	-0.050	0.000	0.000	0.000	0.000
67	A	451	LEU	0	0.007	0.014	17.475	0.008	0.008	0.000	0.000	0.000	0.000
68	A	452	PRO	0	-0.029	-0.024	15.345	0.001	0.001	0.000	0.000	0.000	0.000
69	A	453	GLY	0	0.038	0.019	17.191	-0.068	-0.068	0.000	0.000	0.000	0.000
70	A	454	GLN	0	-0.045	-0.041	18.183	0.026	0.026	0.000	0.000	0.000	0.000
71	A	455	CYS	0	-0.069	-0.012	20.778	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	456	HIS	0	-0.034	-0.036	22.690	0.036	0.036	0.000	0.000	0.000	0.000
73	A	457	ILE	0	0.007	0.011	25.972	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	458	LYS	1	0.797	0.881	28.411	-0.139	-0.139	0.000	0.000	0.000	0.000
75	A	459	VAL	0	0.002	0.008	31.001	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	460	ARG	1	0.882	0.936	33.410	-0.136	-0.136	0.000	0.000	0.000	0.000
77	A	461	ARG	1	0.851	0.890	30.248	-0.264	-0.264	0.000	0.000	0.000	0.000
78	A	462	LYS	1	0.877	0.933	35.806	-0.158	-0.158	0.000	0.000	0.000	0.000
79	A	463	ASN	0	-0.056	-0.031	38.378	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	464	ILE	0	0.012	0.013	32.529	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	465	PHE	0	0.073	0.036	36.222	0.009	0.009	0.000	0.000	0.000	0.000
82	A	466	GLU	-1	-0.818	-0.904	38.405	0.134	0.134	0.000	0.000	0.000	0.000
83	A	467	ASP	-1	-0.776	-0.891	35.927	0.154	0.154	0.000	0.000	0.000	0.000
84	A	468	ALA	0	0.011	-0.006	33.591	0.002	0.002	0.000	0.000	0.000	0.000
85	A	469	TYR	0	0.013	0.014	34.647	0.005	0.005	0.000	0.000	0.000	0.000
86	A	470	GLN	0	0.018	0.009	37.105	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	471	GLU	-1	-0.839	-0.920	31.536	0.178	0.178	0.000	0.000	0.000	0.000
88	A	472	ILE	0	-0.055	-0.028	29.803	0.007	0.007	0.000	0.000	0.000	0.000
89	A	473	MET	0	-0.037	-0.004	32.893	0.006	0.006	0.000	0.000	0.000	0.000
90	A	474	ARG	1	0.842	0.937	34.735	-0.138	-0.138	0.000	0.000	0.000	0.000
91	A	475	GLN	0	-0.009	0.015	28.364	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	476	THR	0	0.009	-0.005	30.350	0.008	0.008	0.000	0.000	0.000	0.000
93	A	477	PRO	0	0.066	0.013	29.608	0.015	0.015	0.000	0.000	0.000	0.000
94	A	478	GLU	-1	-0.828	-0.919	26.841	0.248	0.248	0.000	0.000	0.000	0.000
95	A	479	ASP	-1	-0.837	-0.893	25.331	0.195	0.195	0.000	0.000	0.000	0.000
96	A	480	LEU	0	0.018	-0.003	25.156	0.024	0.024	0.000	0.000	0.000	0.000
97	A	481	LYS	1	0.865	0.943	23.306	-0.243	-0.243	0.000	0.000	0.000	0.000
98	A	482	LYS	1	0.791	0.913	20.329	-0.173	-0.173	0.000	0.000	0.000	0.000
99	A	483	ARG	1	0.872	0.922	15.528	-0.693	-0.693	0.000	0.000	0.000	0.000
100	A	484	LEU	0	0.029	0.030	19.167	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	485	MET	0	-0.066	-0.034	19.631	0.076	0.076	0.000	0.000	0.000	0.000
102	A	486	ILE	0	0.038	0.028	22.649	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	487	LYS	1	0.864	0.930	24.423	-0.194	-0.194	0.000	0.000	0.000	0.000
104	A	488	PHE	0	0.029	0.001	27.671	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	489	ASP	-1	-0.895	-0.947	31.082	0.128	0.128	0.000	0.000	0.000	0.000
106	A	490	GLY	0	0.008	-0.001	33.832	0.004	0.004	0.000	0.000	0.000	0.000
107	A	491	GLU	-1	-0.895	-0.942	33.692	0.171	0.171	0.000	0.000	0.000	0.000
108	A	492	GLU	-1	-0.923	-0.951	28.320	0.193	0.193	0.000	0.000	0.000	0.000
109	A	501	ARG	1	0.861	0.924	21.007	-0.607	-0.607	0.000	0.000	0.000	0.000
110	A	502	GLU	-1	-0.765	-0.859	25.494	0.315	0.315	0.000	0.000	0.000	0.000
111	A	503	PHE	0	-0.028	-0.005	27.598	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	504	PHE	0	0.025	0.000	25.439	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	505	PHE	0	-0.008	0.019	29.696	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	506	LEU	0	0.038	0.008	31.584	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	507	LEU	0	-0.005	0.005	32.260	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	508	SER	0	-0.022	-0.032	32.722	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	509	HIS	0	-0.034	-0.028	35.338	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	510	GLU	-1	-0.882	-0.918	37.646	0.173	0.173	0.000	0.000	0.000	0.000
119	A	511	MET	0	-0.066	-0.029	33.986	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	512	PHE	0	-0.054	-0.031	35.591	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	513	ASN	0	0.067	0.044	41.009	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	514	PRO	0	0.038	0.012	43.721	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	515	PHE	0	-0.036	-0.008	47.109	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	516	TYR	0	-0.103	-0.055	42.556	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	517	CYS	0	-0.063	-0.021	47.130	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	518	LEU	0	-0.014	0.004	42.632	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	519	PHE	0	0.037	-0.012	40.353	0.004	0.004	0.000	0.000	0.000	0.000
128	A	520	GLU	-1	-0.862	-0.941	45.059	0.143	0.143	0.000	0.000	0.000	0.000
129	A	521	TYR	0	0.020	-0.010	43.902	0.005	0.005	0.000	0.000	0.000	0.000
130	A	522	SER	0	0.018	-0.005	46.305	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	523	ALA	0	0.019	0.022	48.745	0.002	0.002	0.000	0.000	0.000	0.000
132	A	524	TYR	0	-0.045	-0.046	51.200	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	525	ASP	-1	-0.938	-0.953	49.926	0.160	0.160	0.000	0.000	0.000	0.000
134	A	526	ASN	0	0.033	0.033	46.212	0.002	0.002	0.000	0.000	0.000	0.000
135	A	527	TYR	0	-0.028	-0.020	44.267	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	528	THR	0	-0.009	0.002	41.748	0.009	0.009	0.000	0.000	0.000	0.000
137	A	529	ILE	0	-0.050	-0.010	39.260	-0.012	-0.012	0.000	0.000	0.000	0.000
138	A	530	GLN	0	-0.026	-0.034	42.927	0.003	0.003	0.000	0.000	0.000	0.000
139	A	531	ILE	0	-0.029	-0.019	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	532	ASN	0	0.053	0.032	45.891	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	533	PRO	0	0.043	0.031	49.000	0.000	0.000	0.000	0.000	0.000	0.000
142	A	534	ASN	0	-0.001	-0.002	51.515	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	535	SER	0	0.056	0.014	48.101	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	536	GLY	0	-0.060	-0.040	50.136	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	537	ILE	0	-0.040	-0.006	52.134	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	538	ASN	0	0.025	0.024	49.180	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	539	PRO	0	0.000	-0.004	49.616	0.006	0.006	0.000	0.000	0.000	0.000
148	A	540	GLU	-1	-0.880	-0.936	45.967	0.113	0.113	0.000	0.000	0.000	0.000
149	A	541	HIS	0	-0.015	-0.025	45.282	0.009	0.009	0.000	0.000	0.000	0.000
150	A	542	LEU	0	0.030	0.020	44.110	0.010	0.010	0.000	0.000	0.000	0.000
151	A	543	ASN	0	-0.008	-0.006	41.996	0.008	0.008	0.000	0.000	0.000	0.000
152	A	544	TYR	0	0.013	0.001	40.331	0.013	0.013	0.000	0.000	0.000	0.000
153	A	545	PHE	0	0.013	0.016	39.815	0.013	0.013	0.000	0.000	0.000	0.000
154	A	546	LYS	1	0.845	0.942	36.624	-0.167	-0.167	0.000	0.000	0.000	0.000
155	A	547	PHE	0	0.000	-0.023	34.344	0.014	0.014	0.000	0.000	0.000	0.000
156	A	548	ILE	0	0.008	-0.013	35.062	0.018	0.018	0.000	0.000	0.000	0.000
157	A	549	GLY	0	0.029	0.017	35.039	0.018	0.018	0.000	0.000	0.000	0.000
158	A	550	ARG	1	0.764	0.854	32.169	-0.187	-0.187	0.000	0.000	0.000	0.000
159	A	551	VAL	0	-0.004	-0.002	30.729	0.031	0.031	0.000	0.000	0.000	0.000
160	A	552	VAL	0	0.009	0.008	30.038	0.033	0.033	0.000	0.000	0.000	0.000
161	A	553	GLY	0	0.051	0.023	29.740	0.028	0.028	0.000	0.000	0.000	0.000
162	A	554	LEU	0	-0.039	-0.022	25.616	0.040	0.040	0.000	0.000	0.000	0.000
163	A	555	GLY	0	-0.005	-0.015	25.354	0.044	0.044	0.000	0.000	0.000	0.000
164	A	556	VAL	0	0.040	0.037	24.969	0.057	0.057	0.000	0.000	0.000	0.000
165	A	557	PHE	0	0.009	0.015	21.115	0.076	0.076	0.000	0.000	0.000	0.000
166	A	558	HIS	0	-0.073	-0.032	20.584	0.134	0.134	0.000	0.000	0.000	0.000
167	A	559	ARG	1	0.796	0.889	15.750	-1.100	-1.100	0.000	0.000	0.000	0.000
168	A	560	ARG	1	0.858	0.941	18.742	-0.734	-0.734	0.000	0.000	0.000	0.000
169	A	561	PHE	0	0.001	0.009	23.702	0.005	0.005	0.000	0.000	0.000	0.000
170	A	562	LEU	0	-0.023	-0.015	27.566	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	563	ASP	-1	-0.813	-0.891	31.153	0.324	0.324	0.000	0.000	0.000	0.000
172	A	564	ALA	0	0.008	0.002	33.735	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	565	PHE	0	0.003	0.002	35.886	0.017	0.017	0.000	0.000	0.000	0.000
174	A	566	PHE	0	0.002	0.016	34.989	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	567	VAL	0	0.073	0.045	39.726	0.004	0.004	0.000	0.000	0.000	0.000
176	A	568	GLY	0	0.048	0.010	40.961	0.007	0.007	0.000	0.000	0.000	0.000
177	A	569	ALA	0	0.040	0.006	41.231	0.007	0.007	0.000	0.000	0.000	0.000
178	A	570	LEU	0	0.020	0.011	39.710	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	571	TYR	0	-0.015	-0.027	34.985	0.009	0.009	0.000	0.000	0.000	0.000
180	A	572	LYS	1	0.786	0.882	37.807	-0.195	-0.195	0.000	0.000	0.000	0.000
181	A	573	MET	0	-0.001	0.013	40.326	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	574	MET	0	-0.022	-0.012	34.197	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	575	LEU	0	-0.090	-0.022	33.863	0.004	0.004	0.000	0.000	0.000	0.000
184	A	576	ARG	1	0.909	0.958	37.423	-0.200	-0.200	0.000	0.000	0.000	0.000
185	A	577	LYS	1	0.843	0.919	37.835	-0.261	-0.261	0.000	0.000	0.000	0.000
186	A	578	LYS	1	0.868	0.934	42.243	-0.153	-0.153	0.000	0.000	0.000	0.000
187	A	579	VAL	0	0.019	0.016	45.485	0.007	0.007	0.000	0.000	0.000	0.000
188	A	580	VAL	0	-0.042	-0.036	47.245	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	581	LEU	0	0.120	0.048	50.005	0.004	0.004	0.000	0.000	0.000	0.000
190	A	582	GLN	0	0.028	0.008	48.418	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	583	ASP	-1	-0.786	-0.882	45.483	0.195	0.195	0.000	0.000	0.000	0.000
192	A	584	MET	0	-0.032	0.008	47.679	0.005	0.005	0.000	0.000	0.000	0.000
193	A	585	GLU	-1	-0.928	-0.946	48.614	0.161	0.161	0.000	0.000	0.000	0.000
194	A	586	GLY	0	-0.015	-0.009	46.232	0.000	0.000	0.000	0.000	0.000	0.000
195	A	587	VAL	0	-0.102	-0.044	46.685	0.002	0.002	0.000	0.000	0.000	0.000
196	A	588	ASP	-1	-0.768	-0.889	48.445	0.136	0.136	0.000	0.000	0.000	0.000
197	A	589	ALA	0	0.098	0.047	52.016	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	590	GLU	-1	-0.876	-0.930	53.487	0.117	0.117	0.000	0.000	0.000	0.000
199	A	591	VAL	0	0.020	0.002	55.280	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	592	TYR	0	-0.063	-0.025	52.468	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	593	ASN	0	-0.024	-0.017	55.470	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	594	SER	0	-0.006	0.002	58.172	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	595	LEU	0	-0.026	-0.030	56.558	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	596	ASN	0	-0.066	-0.035	57.040	0.000	0.000	0.000	0.000	0.000	0.000
205	A	597	TRP	0	0.041	0.035	59.065	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	598	MET	0	-0.005	0.001	62.552	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	599	LEU	0	-0.084	-0.042	58.764	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	600	GLU	-1	-0.949	-0.962	60.048	0.116	0.116	0.000	0.000	0.000	0.000
209	A	601	ASN	0	-0.098	-0.041	64.215	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	602	SER	0	-0.060	-0.032	67.657	0.000	0.000	0.000	0.000	0.000	0.000
211	A	603	ILE	0	-0.020	-0.041	67.268	0.001	0.001	0.000	0.000	0.000	0.000
212	A	604	ASP	-1	-0.889	-0.933	70.697	0.074	0.074	0.000	0.000	0.000	0.000
213	A	605	GLY	0	-0.022	-0.005	73.906	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	606	VAL	0	-0.087	-0.038	70.915	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	607	LEU	0	-0.034	-0.025	67.036	0.002	0.002	0.000	0.000	0.000	0.000
216	A	608	ASP	-1	-0.889	-0.927	71.322	0.072	0.072	0.000	0.000	0.000	0.000
217	A	609	LEU	0	-0.017	-0.002	65.270	0.000	0.000	0.000	0.000	0.000	0.000
218	A	610	THR	0	0.090	0.039	68.051	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	611	PHE	0	-0.054	-0.016	63.913	0.004	0.004	0.000	0.000	0.000	0.000
220	A	612	SER	0	-0.086	-0.056	63.843	0.000	0.000	0.000	0.000	0.000	0.000
221	A	613	ALA	0	0.022	0.000	59.872	0.002	0.002	0.000	0.000	0.000	0.000
222	A	614	ASP	-1	-0.929	-0.961	61.793	0.094	0.094	0.000	0.000	0.000	0.000
223	A	615	ASP	-1	-0.802	-0.875	55.791	0.125	0.125	0.000	0.000	0.000	0.000
224	A	616	GLU	-1	-0.939	-0.965	59.287	0.099	0.099	0.000	0.000	0.000	0.000
225	A	617	ARG	1	0.887	0.940	55.802	-0.099	-0.099	0.000	0.000	0.000	0.000
226	A	618	PHE	0	-0.046	-0.046	54.901	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	619	GLY	0	0.011	0.013	59.759	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	620	GLU	-1	-0.970	-0.977	62.074	0.081	0.081	0.000	0.000	0.000	0.000
229	A	621	VAL	0	0.027	0.025	62.186	0.003	0.003	0.000	0.000	0.000	0.000
230	A	622	VAL	0	-0.041	-0.027	60.102	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	623	THR	0	0.007	0.006	61.829	0.003	0.003	0.000	0.000	0.000	0.000
232	A	624	VAL	0	-0.028	-0.027	59.259	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	625	ASP	-1	-0.842	-0.890	62.375	0.082	0.082	0.000	0.000	0.000	0.000
234	A	626	LEU	0	-0.001	0.001	59.672	0.002	0.002	0.000	0.000	0.000	0.000
235	A	627	LYS	1	0.818	0.896	60.914	-0.084	-0.084	0.000	0.000	0.000	0.000
236	A	628	PRO	0	-0.019	-0.034	63.555	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	629	ASP	-1	-0.858	-0.922	66.126	0.068	0.068	0.000	0.000	0.000	0.000
238	A	630	GLY	0	0.030	0.025	66.143	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	631	ARG	1	0.819	0.880	65.481	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	632	ASN	0	-0.090	-0.060	68.912	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	633	ILE	0	-0.077	-0.025	68.798	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	634	GLU	-1	-0.865	-0.940	70.008	0.075	0.075	0.000	0.000	0.000	0.000
243	A	635	VAL	0	-0.054	-0.016	66.419	0.001	0.001	0.000	0.000	0.000	0.000
244	A	636	THR	0	0.022	0.009	69.517	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	637	ASP	-1	-0.715	-0.906	68.940	0.087	0.087	0.000	0.000	0.000	0.000
246	A	638	GLY	0	-0.062	-0.019	68.733	0.001	0.001	0.000	0.000	0.000	0.000
247	A	639	ASN	0	-0.019	-0.007	66.794	0.002	0.002	0.000	0.000	0.000	0.000
248	A	640	LYS	1	0.914	0.985	64.555	-0.088	-0.088	0.000	0.000	0.000	0.000
249	A	641	LYS	1	0.817	0.884	57.355	-0.112	-0.112	0.000	0.000	0.000	0.000
250	A	642	GLU	-1	-0.850	-0.915	60.786	0.092	0.092	0.000	0.000	0.000	0.000
251	A	643	TYR	0	0.045	0.023	61.027	0.004	0.004	0.000	0.000	0.000	0.000
252	A	644	VAL	0	0.027	0.012	57.679	0.003	0.003	0.000	0.000	0.000	0.000
253	A	645	GLU	-1	-0.878	-0.921	56.049	0.122	0.122	0.000	0.000	0.000	0.000
254	A	646	LEU	0	-0.040	-0.022	56.070	0.004	0.004	0.000	0.000	0.000	0.000
255	A	647	TYR	0	0.090	0.044	56.911	0.005	0.005	0.000	0.000	0.000	0.000
256	A	648	THR	0	-0.039	-0.033	52.973	0.005	0.005	0.000	0.000	0.000	0.000
257	A	649	GLN	0	-0.072	-0.037	50.947	0.009	0.009	0.000	0.000	0.000	0.000
258	A	650	TRP	0	0.124	0.062	52.159	0.005	0.005	0.000	0.000	0.000	0.000
259	A	651	ARG	1	0.787	0.876	50.437	-0.141	-0.141	0.000	0.000	0.000	0.000
260	A	652	ILE	0	-0.053	-0.029	47.534	0.006	0.006	0.000	0.000	0.000	0.000
261	A	653	VAL	0	-0.042	-0.025	47.270	0.006	0.006	0.000	0.000	0.000	0.000
262	A	654	ASP	-1	-0.882	-0.963	49.014	0.129	0.129	0.000	0.000	0.000	0.000
263	A	655	ARG	1	0.769	0.902	51.268	-0.138	-0.138	0.000	0.000	0.000	0.000
264	A	656	VAL	0	0.026	0.001	46.498	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	657	GLN	0	-0.029	0.002	47.566	0.006	0.006	0.000	0.000	0.000	0.000
266	A	658	GLU	-1	-0.946	-0.973	47.087	0.124	0.124	0.000	0.000	0.000	0.000
267	A	659	GLN	0	0.053	0.015	45.571	0.007	0.007	0.000	0.000	0.000	0.000
268	A	660	PHE	0	0.014	-0.014	40.283	0.009	0.009	0.000	0.000	0.000	0.000
269	A	661	LYS	1	0.932	0.983	42.028	-0.138	-0.138	0.000	0.000	0.000	0.000
270	A	662	ALA	0	-0.014	-0.009	41.668	0.006	0.006	0.000	0.000	0.000	0.000
271	A	663	PHE	0	0.009	-0.001	36.553	0.007	0.007	0.000	0.000	0.000	0.000
272	A	664	MET	0	-0.045	-0.016	36.060	0.013	0.013	0.000	0.000	0.000	0.000
273	A	665	ASP	-1	-0.948	-0.964	37.186	0.178	0.178	0.000	0.000	0.000	0.000
274	A	666	GLY	0	0.020	0.001	35.547	0.007	0.007	0.000	0.000	0.000	0.000
275	A	667	PHE	0	-0.012	-0.006	31.305	0.020	0.020	0.000	0.000	0.000	0.000
276	A	668	ASN	0	0.060	0.018	32.008	0.031	0.031	0.000	0.000	0.000	0.000
277	A	669	GLU	-1	-0.790	-0.847	32.145	0.205	0.205	0.000	0.000	0.000	0.000
278	A	670	LEU	0	-0.083	-0.052	26.796	0.008	0.008	0.000	0.000	0.000	0.000
279	A	671	ILE	0	-0.070	-0.035	26.612	0.037	0.037	0.000	0.000	0.000	0.000
280	A	672	PRO	0	0.029	0.022	28.358	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	673	GLU	-1	-0.815	-0.929	31.350	0.238	0.238	0.000	0.000	0.000	0.000
282	A	674	ASP	-1	-0.973	-0.993	31.814	0.272	0.272	0.000	0.000	0.000	0.000
283	A	675	LEU	0	-0.020	-0.009	26.636	0.016	0.016	0.000	0.000	0.000	0.000
284	A	676	VAL	0	0.009	0.005	29.383	0.033	0.033	0.000	0.000	0.000	0.000
285	A	677	THR	0	-0.058	-0.024	31.235	0.012	0.012	0.000	0.000	0.000	0.000
286	A	678	VAL	0	-0.057	-0.016	28.216	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	679	PHE	0	-0.064	-0.037	25.680	0.026	0.026	0.000	0.000	0.000	0.000
288	A	680	ASP	-1	-0.853	-0.926	31.772	0.309	0.309	0.000	0.000	0.000	0.000
289	A	681	GLU	-1	-0.721	-0.883	34.097	0.270	0.270	0.000	0.000	0.000	0.000
290	A	682	ARG	1	0.959	0.993	31.189	-0.365	-0.365	0.000	0.000	0.000	0.000
291	A	683	GLU	-1	-0.878	-0.943	30.173	0.418	0.418	0.000	0.000	0.000	0.000
292	A	684	LEU	0	0.010	0.003	30.033	0.034	0.034	0.000	0.000	0.000	0.000
293	A	685	GLU	-1	-0.843	-0.895	31.325	0.321	0.321	0.000	0.000	0.000	0.000
294	A	686	LEU	0	-0.038	-0.024	28.677	0.017	0.017	0.000	0.000	0.000	0.000
295	A	687	LEU	0	-0.076	-0.041	24.603	0.047	0.047	0.000	0.000	0.000	0.000
296	A	688	ILE	0	0.009	0.015	27.351	0.020	0.020	0.000	0.000	0.000	0.000
297	A	689	GLY	0	0.050	0.034	29.743	0.004	0.004	0.000	0.000	0.000	0.000
298	A	690	GLY	0	-0.038	-0.011	28.106	0.014	0.014	0.000	0.000	0.000	0.000
299	A	691	ILE	0	-0.048	-0.031	28.000	-0.033	-0.033	0.000	0.000	0.000	0.000
300	A	692	ALA	0	0.066	0.026	29.701	0.018	0.018	0.000	0.000	0.000	0.000
301	A	693	GLU	-1	-0.960	-0.965	32.131	0.309	0.309	0.000	0.000	0.000	0.000
302	A	694	ILE	0	-0.028	-0.013	30.097	0.038	0.038	0.000	0.000	0.000	0.000
303	A	695	ASP	-1	-0.824	-0.920	29.355	0.412	0.412	0.000	0.000	0.000	0.000
304	A	696	ILE	0	-0.014	-0.005	29.381	0.028	0.028	0.000	0.000	0.000	0.000
305	A	697	GLU	-1	-0.904	-0.949	29.463	0.401	0.401	0.000	0.000	0.000	0.000
306	A	698	ASP	-1	-0.811	-0.906	24.100	0.728	0.728	0.000	0.000	0.000	0.000
307	A	699	TRP	0	-0.003	-0.015	24.771	0.043	0.043	0.000	0.000	0.000	0.000
308	A	700	LYS	1	0.881	0.941	25.244	-0.341	-0.341	0.000	0.000	0.000	0.000
309	A	701	LYS	1	0.892	0.957	22.369	-0.593	-0.593	0.000	0.000	0.000	0.000
310	A	702	HIS	0	-0.102	-0.064	19.533	0.127	0.127	0.000	0.000	0.000	0.000
311	A	703	THR	0	0.016	0.011	21.343	0.024	0.024	0.000	0.000	0.000	0.000
312	A	704	ASP	-1	-0.879	-0.926	17.509	1.026	1.026	0.000	0.000	0.000	0.000
313	A	705	TYR	0	0.052	0.013	21.084	-0.067	-0.067	0.000	0.000	0.000	0.000
314	A	706	ARG	1	0.840	0.923	17.802	-0.506	-0.506	0.000	0.000	0.000	0.000
315	A	707	GLY	0	0.032	0.012	23.525	-0.035	-0.035	0.000	0.000	0.000	0.000
316	A	708	TYR	0	-0.068	-0.045	25.914	-0.037	-0.037	0.000	0.000	0.000	0.000
317	A	709	GLN	0	-0.062	-0.033	25.389	0.019	0.019	0.000	0.000	0.000	0.000
318	A	710	GLU	-1	-0.851	-0.929	26.801	0.398	0.398	0.000	0.000	0.000	0.000
319	A	711	SER	0	0.001	0.005	28.586	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	712	ASP	-1	-0.845	-0.922	30.797	0.233	0.233	0.000	0.000	0.000	0.000
321	A	713	GLU	-1	-0.902	-0.955	33.017	0.178	0.178	0.000	0.000	0.000	0.000
322	A	714	VAL	0	0.011	0.005	33.744	0.008	0.008	0.000	0.000	0.000	0.000
323	A	715	ILE	0	0.002	0.010	29.089	0.010	0.010	0.000	0.000	0.000	0.000
324	A	716	GLN	0	-0.054	-0.043	32.246	0.003	0.003	0.000	0.000	0.000	0.000
325	A	717	TRP	0	-0.021	-0.021	34.678	0.002	0.002	0.000	0.000	0.000	0.000
326	A	718	PHE	0	0.046	0.019	30.038	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	719	TRP	0	0.040	0.005	27.300	0.000	0.000	0.000	0.000	0.000	0.000
328	A	720	LYS	1	0.856	0.943	33.757	-0.202	-0.202	0.000	0.000	0.000	0.000
329	A	721	CYS	0	-0.012	0.029	36.914	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	722	VAL	0	-0.006	-0.006	32.208	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	723	SER	0	-0.083	-0.049	35.579	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	724	GLU	-1	-0.811	-0.883	36.881	0.202	0.202	0.000	0.000	0.000	0.000
333	A	725	TRP	0	-0.019	-0.003	35.415	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	726	ASP	-1	-0.738	-0.875	38.895	0.255	0.255	0.000	0.000	0.000	0.000
335	A	727	ASN	0	0.004	-0.019	35.004	0.026	0.026	0.000	0.000	0.000	0.000
336	A	728	GLU	-1	-0.898	-0.950	36.282	0.244	0.244	0.000	0.000	0.000	0.000
337	A	729	GLN	0	-0.032	-0.025	37.460	0.011	0.011	0.000	0.000	0.000	0.000
338	A	730	ARG	1	0.862	0.948	33.309	-0.296	-0.296	0.000	0.000	0.000	0.000
339	A	731	ALA	0	0.038	0.018	32.655	0.022	0.022	0.000	0.000	0.000	0.000
340	A	732	ARG	1	0.905	0.944	33.215	-0.217	-0.217	0.000	0.000	0.000	0.000
341	A	733	LEU	0	-0.013	-0.001	31.217	0.002	0.002	0.000	0.000	0.000	0.000
342	A	734	LEU	0	-0.026	-0.016	27.245	0.019	0.019	0.000	0.000	0.000	0.000
343	A	735	GLN	0	0.004	0.004	29.207	0.019	0.019	0.000	0.000	0.000	0.000
344	A	736	PHE	0	0.028	0.027	30.596	0.009	0.009	0.000	0.000	0.000	0.000
345	A	737	THR	0	-0.031	0.003	26.715	0.017	0.017	0.000	0.000	0.000	0.000
346	A	738	THR	0	-0.068	-0.069	23.604	0.027	0.027	0.000	0.000	0.000	0.000
347	A	739	GLY	0	0.020	0.000	25.785	0.016	0.016	0.000	0.000	0.000	0.000
348	A	740	THR	0	-0.052	-0.041	26.316	-0.023	-0.023	0.000	0.000	0.000	0.000
349	A	741	SER	0	0.072	0.036	29.130	0.018	0.018	0.000	0.000	0.000	0.000
350	A	742	ARG	1	0.799	0.913	28.265	-0.366	-0.366	0.000	0.000	0.000	0.000
351	A	743	ILE	0	0.006	-0.004	24.930	0.045	0.045	0.000	0.000	0.000	0.000
352	A	744	PRO	0	-0.018	-0.013	21.235	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	745	VAL	0	0.058	0.025	23.816	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	746	ASN	0	-0.131	-0.084	19.175	-0.110	-0.110	0.000	0.000	0.000	0.000
355	A	747	GLY	0	0.051	0.043	22.825	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	748	PHE	0	0.037	0.003	22.147	0.060	0.060	0.000	0.000	0.000	0.000
357	A	749	LYS	1	0.798	0.901	16.405	-1.248	-1.248	0.000	0.000	0.000	0.000
358	A	750	ASP	-1	-0.787	-0.867	16.659	1.499	1.499	0.000	0.000	0.000	0.000
359	A	751	LEU	0	0.029	0.031	18.108	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	752	GLN	0	-0.048	-0.036	16.368	0.125	0.125	0.000	0.000	0.000	0.000
361	A	753	GLY	0	0.064	0.028	17.311	-0.108	-0.108	0.000	0.000	0.000	0.000
362	A	754	SER	0	-0.065	-0.053	18.010	0.044	0.044	0.000	0.000	0.000	0.000
363	A	755	ASP	-1	-0.825	-0.884	13.650	1.051	1.051	0.000	0.000	0.000	0.000
364	A	756	GLY	0	0.017	0.009	12.938	0.189	0.189	0.000	0.000	0.000	0.000
365	A	757	PRO	0	-0.047	-0.007	12.240	-0.174	-0.174	0.000	0.000	0.000	0.000
366	A	758	ARG	1	0.762	0.861	13.023	-1.090	-1.090	0.000	0.000	0.000	0.000
367	A	759	ARG	1	0.930	0.984	15.896	-1.354	-1.354	0.000	0.000	0.000	0.000
368	A	760	PHE	0	0.049	0.031	18.708	-0.036	-0.036	0.000	0.000	0.000	0.000
369	A	761	THR	0	-0.034	0.002	20.651	0.005	0.005	0.000	0.000	0.000	0.000
370	A	762	ILE	0	0.068	0.034	22.788	-0.036	-0.036	0.000	0.000	0.000	0.000
371	A	763	GLU	-1	-0.810	-0.897	23.473	0.384	0.384	0.000	0.000	0.000	0.000
372	A	764	LYS	1	0.903	0.963	26.254	-0.226	-0.226	0.000	0.000	0.000	0.000
373	A	765	ALA	0	-0.019	-0.011	28.631	-0.018	-0.018	0.000	0.000	0.000	0.000
374	A	766	GLY	0	0.030	0.019	30.614	0.006	0.006	0.000	0.000	0.000	0.000
375	A	767	GLU	-1	-0.906	-0.965	33.925	0.131	0.131	0.000	0.000	0.000	0.000
376	A	768	VAL	0	0.017	-0.002	37.521	0.005	0.005	0.000	0.000	0.000	0.000
377	A	769	GLN	0	-0.006	-0.011	39.595	0.004	0.004	0.000	0.000	0.000	0.000
378	A	770	GLN	0	-0.027	0.001	36.524	0.008	0.008	0.000	0.000	0.000	0.000
379	A	771	LEU	0	0.051	0.036	37.782	0.004	0.004	0.000	0.000	0.000	0.000
380	A	772	PRO	0	0.002	-0.005	33.236	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	773	LYS	1	0.924	0.975	31.143	-0.188	-0.188	0.000	0.000	0.000	0.000
382	A	774	SER	0	0.021	0.006	28.230	0.011	0.011	0.000	0.000	0.000	0.000
383	A	775	HIS	0	-0.080	-0.037	23.846	0.017	0.017	0.000	0.000	0.000	0.000
384	A	776	THR	0	0.130	0.065	23.871	0.055	0.055	0.000	0.000	0.000	0.000
385	A	777	CYS	0	-0.069	-0.004	19.770	0.058	0.058	0.000	0.000	0.000	0.000
386	A	778	PHE	0	-0.064	-0.065	17.062	0.070	0.070	0.000	0.000	0.000	0.000
387	A	779	ASN	0	-0.008	0.014	20.195	-0.018	-0.018	0.000	0.000	0.000	0.000
388	A	780	ARG	1	0.883	0.938	20.364	-0.436	-0.436	0.000	0.000	0.000	0.000
389	A	781	VAL	0	0.007	-0.001	24.145	-0.032	-0.032	0.000	0.000	0.000	0.000
390	A	782	ASP	-1	-0.880	-0.928	27.302	0.308	0.308	0.000	0.000	0.000	0.000
391	A	783	LEU	0	0.026	-0.001	29.232	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	784	PRO	0	0.027	0.041	31.782	0.000	0.000	0.000	0.000	0.000	0.000
393	A	785	GLN	0	0.025	0.006	34.283	0.008	0.008	0.000	0.000	0.000	0.000
394	A	786	TYR	0	-0.040	-0.049	35.639	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	787	VAL	0	0.019	-0.004	38.661	0.006	0.006	0.000	0.000	0.000	0.000
396	A	788	ASP	-1	-0.857	-0.922	41.250	0.144	0.144	0.000	0.000	0.000	0.000
397	A	789	TYR	0	-0.021	-0.024	39.589	0.011	0.011	0.000	0.000	0.000	0.000
398	A	790	ASP	-1	-0.849	-0.932	41.719	0.162	0.162	0.000	0.000	0.000	0.000
399	A	791	SER	0	-0.021	-0.002	42.804	0.005	0.005	0.000	0.000	0.000	0.000
400	A	792	MET	0	-0.041	-0.007	36.816	0.008	0.008	0.000	0.000	0.000	0.000
401	A	793	LYS	1	0.866	0.900	39.189	-0.206	-0.206	0.000	0.000	0.000	0.000
402	A	794	GLN	0	-0.017	0.009	40.603	0.003	0.003	0.000	0.000	0.000	0.000
403	A	795	LYS	1	0.882	0.942	39.287	-0.154	-0.154	0.000	0.000	0.000	0.000
404	A	796	LEU	0	-0.016	-0.014	34.137	0.006	0.006	0.000	0.000	0.000	0.000
405	A	797	THR	0	-0.014	-0.035	37.743	0.010	0.010	0.000	0.000	0.000	0.000
406	A	798	LEU	0	-0.010	0.011	40.181	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	799	ALA	0	0.017	0.014	35.871	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	800	VAL	0	-0.037	-0.026	34.609	0.007	0.007	0.000	0.000	0.000	0.000
409	A	801	GLU	-1	-0.847	-0.904	36.962	0.207	0.207	0.000	0.000	0.000	0.000
410	A	802	GLU	-1	-0.987	-0.999	38.867	0.159	0.159	0.000	0.000	0.000	0.000
411	A	803	THR	0	-0.099	-0.041	34.361	0.001	0.001	0.000	0.000	0.000	0.000
412	A	804	ILE	0	-0.061	-0.012	37.025	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:385:GLN)