FMO DATABASE

FMODB ID: 3JL9L

Calculation Name: 4RO1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RO1

Chain ID: A

ChEMBL ID:

UniProt ID: O14040

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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	566
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12189971.196124
FMO2-HF: Nuclear repulsion	11962182.823248
FMO2-HF: Total energy	-227788.372875
FMO2-MP2: Total energy	-228451.245732

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:330:SER)

Summations of interaction energy for fragment #1(A:330: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.
-4.721	-1.721	0.114	-1.282	-1.834	0.007

Interaction energy analysis for fragmet #1(A:330:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.002

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	332	TYR	0	-0.009	-0.009	2.892	-2.676	0.009	0.115	-1.216	-1.584	0.007
4	A	333	ALA	0	0.004	0.007	4.134	-1.764	-1.571	0.000	-0.047	-0.147	0.000
5	A	334	ILE	0	-0.034	-0.022	6.764	0.429	0.429	0.000	0.000	0.000	0.000
6	A	335	PHE	0	0.041	0.022	8.922	-0.133	-0.133	0.000	0.000	0.000	0.000
7	A	336	ILE	0	-0.004	-0.014	12.603	0.079	0.079	0.000	0.000	0.000	0.000
8	A	337	PRO	0	0.008	0.016	15.271	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	338	LYS	1	0.932	0.966	18.666	0.014	0.014	0.000	0.000	0.000	0.000
10	A	339	ASP	-1	-0.865	-0.928	21.726	0.060	0.060	0.000	0.000	0.000	0.000
11	A	340	LYS	1	0.955	0.959	21.514	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	341	ARG	1	0.824	0.888	22.406	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	342	LEU	0	-0.012	0.018	19.720	0.021	0.021	0.000	0.000	0.000	0.000
14	A	343	PRO	0	-0.024	-0.003	16.322	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	344	PHE	0	0.007	-0.013	12.189	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	345	ILE	0	0.024	0.010	13.031	0.080	0.080	0.000	0.000	0.000	0.000
17	A	346	THR	0	-0.032	-0.016	7.912	0.009	0.009	0.000	0.000	0.000	0.000
18	A	347	ILE	0	0.024	0.019	9.079	0.073	0.073	0.000	0.000	0.000	0.000
19	A	348	HIS	0	0.078	0.026	6.871	-0.301	-0.301	0.000	0.000	0.000	0.000
20	A	349	LYS	1	0.897	0.941	7.171	0.636	0.636	0.000	0.000	0.000	0.000
21	A	350	ASN	0	-0.036	-0.024	8.950	-0.276	-0.276	0.000	0.000	0.000	0.000
22	A	351	ASP	-1	-0.909	-0.948	11.580	0.368	0.368	0.000	0.000	0.000	0.000
23	A	352	LEU	0	-0.028	-0.036	9.565	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	353	SER	0	0.006	0.005	13.702	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	354	ASP	-1	-0.844	-0.922	17.053	-0.201	-0.201	0.000	0.000	0.000	0.000
26	A	355	LEU	0	-0.056	-0.004	16.852	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	356	SER	0	-0.012	0.002	12.862	-0.058	-0.058	0.000	0.000	0.000	0.000
28	A	357	GLY	0	-0.030	-0.028	12.384	0.058	0.058	0.000	0.000	0.000	0.000
29	A	358	GLU	-1	-0.898	-0.948	12.554	-0.748	-0.748	0.000	0.000	0.000	0.000
30	A	359	ASN	0	0.014	0.000	11.523	-0.098	-0.098	0.000	0.000	0.000	0.000
31	A	360	TRP	0	0.022	0.007	4.537	0.125	0.247	-0.001	-0.019	-0.103	0.000
32	A	361	ILE	0	-0.007	-0.003	6.307	0.067	0.067	0.000	0.000	0.000	0.000
33	A	362	GLU	-1	-0.816	-0.904	9.507	-0.561	-0.561	0.000	0.000	0.000	0.000
34	A	363	ASN	0	0.011	-0.004	13.111	0.154	0.154	0.000	0.000	0.000	0.000
35	A	364	ILE	0	-0.017	0.007	9.704	0.091	0.091	0.000	0.000	0.000	0.000
36	A	365	LEU	0	-0.002	0.001	12.667	0.011	0.011	0.000	0.000	0.000	0.000
37	A	366	LYS	1	0.750	0.865	14.560	0.614	0.614	0.000	0.000	0.000	0.000
38	A	367	HIS	0	-0.006	-0.018	16.473	0.085	0.085	0.000	0.000	0.000	0.000
39	A	368	HIS	0	-0.052	-0.019	16.136	0.022	0.022	0.000	0.000	0.000	0.000
40	A	369	ASP	-1	-0.801	-0.875	17.028	-0.205	-0.205	0.000	0.000	0.000	0.000
41	A	370	GLN	0	-0.043	-0.029	20.070	0.036	0.036	0.000	0.000	0.000	0.000
42	A	371	LEU	0	-0.008	0.011	19.303	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	372	PHE	0	0.015	-0.004	17.350	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	373	SER	0	-0.007	0.005	19.668	0.025	0.025	0.000	0.000	0.000	0.000
45	A	374	VAL	0	-0.034	-0.017	15.039	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	375	GLU	-1	-0.856	-0.919	18.059	0.139	0.139	0.000	0.000	0.000	0.000
47	A	376	ILE	0	-0.021	-0.012	17.133	0.047	0.047	0.000	0.000	0.000	0.000
48	A	377	THR	0	-0.017	0.002	15.989	0.026	0.026	0.000	0.000	0.000	0.000
49	A	378	ARG	1	0.926	0.943	13.479	-0.615	-0.615	0.000	0.000	0.000	0.000
50	A	379	TRP	0	0.012	-0.003	15.559	0.031	0.031	0.000	0.000	0.000	0.000
51	A	380	SER	0	0.021	0.032	14.330	-0.077	-0.077	0.000	0.000	0.000	0.000
52	A	381	ILE	0	0.044	0.022	15.796	0.035	0.035	0.000	0.000	0.000	0.000
53	A	382	TYR	0	-0.017	-0.022	14.158	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	383	SER	0	-0.066	-0.029	11.552	0.151	0.151	0.000	0.000	0.000	0.000
55	A	384	ARG	1	0.968	0.985	10.932	-0.502	-0.502	0.000	0.000	0.000	0.000
56	A	385	TRP	0	-0.008	-0.013	7.828	-0.111	-0.111	0.000	0.000	0.000	0.000
57	A	386	PRO	0	0.027	0.029	12.076	0.148	0.148	0.000	0.000	0.000	0.000
58	A	387	MET	0	-0.016	0.004	9.299	0.082	0.082	0.000	0.000	0.000	0.000
59	A	388	GLY	0	0.023	0.003	12.653	-0.111	-0.111	0.000	0.000	0.000	0.000
60	A	389	VAL	0	-0.031	-0.012	13.258	0.065	0.065	0.000	0.000	0.000	0.000
61	A	390	LEU	0	-0.012	0.001	13.994	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	391	GLY	0	0.020	0.019	16.007	0.006	0.006	0.000	0.000	0.000	0.000
63	A	392	GLU	-1	-0.774	-0.864	19.424	-0.152	-0.152	0.000	0.000	0.000	0.000
64	A	393	LYS	1	0.780	0.849	20.967	0.160	0.160	0.000	0.000	0.000	0.000
65	A	394	LEU	0	-0.026	-0.020	21.820	0.018	0.018	0.000	0.000	0.000	0.000
66	A	395	GLY	0	0.037	0.036	24.373	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	396	ASN	0	0.085	0.034	26.485	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	397	ILE	0	0.036	0.008	25.702	0.002	0.002	0.000	0.000	0.000	0.000
69	A	398	THR	0	-0.039	-0.034	23.856	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	399	ASP	-1	-0.846	-0.933	25.715	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	400	VAL	0	-0.013	0.019	29.205	0.002	0.002	0.000	0.000	0.000	0.000
72	A	401	GLU	-1	-0.838	-0.900	25.525	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	402	ALA	0	-0.018	-0.009	27.080	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	403	TYR	0	-0.012	-0.016	28.547	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	404	THR	0	-0.028	-0.016	30.610	0.006	0.006	0.000	0.000	0.000	0.000
76	A	405	ASN	0	-0.035	-0.028	25.983	0.012	0.012	0.000	0.000	0.000	0.000
77	A	406	ALA	0	0.004	0.013	30.160	0.000	0.000	0.000	0.000	0.000	0.000
78	A	407	LEU	0	0.018	0.026	32.574	0.003	0.003	0.000	0.000	0.000	0.000
79	A	408	LEU	0	-0.015	-0.016	31.390	0.006	0.006	0.000	0.000	0.000	0.000
80	A	409	LEU	0	-0.024	-0.009	30.936	0.002	0.002	0.000	0.000	0.000	0.000
81	A	410	GLU	-1	-0.970	-0.977	34.119	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	411	ASN	0	-0.048	-0.033	37.239	0.007	0.007	0.000	0.000	0.000	0.000
83	A	412	GLY	0	-0.034	-0.008	36.981	0.004	0.004	0.000	0.000	0.000	0.000
84	A	413	ILE	0	-0.061	-0.029	34.885	0.005	0.005	0.000	0.000	0.000	0.000
85	A	414	SER	0	-0.002	0.009	32.418	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	415	SER	0	0.035	-0.006	29.047	0.005	0.005	0.000	0.000	0.000	0.000
87	A	416	SER	0	-0.020	0.013	27.120	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	417	PRO	0	-0.007	-0.022	23.729	0.009	0.009	0.000	0.000	0.000	0.000
89	A	418	PHE	0	-0.015	-0.008	26.974	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	419	SER	0	0.065	0.024	28.123	0.003	0.003	0.000	0.000	0.000	0.000
91	A	420	ASP	-1	-0.851	-0.943	27.314	0.015	0.015	0.000	0.000	0.000	0.000
92	A	421	GLU	-1	-0.910	-0.946	29.219	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	422	VAL	0	-0.046	-0.027	32.304	0.003	0.003	0.000	0.000	0.000	0.000
94	A	423	LEU	0	-0.005	-0.021	27.699	0.004	0.004	0.000	0.000	0.000	0.000
95	A	424	ASN	0	0.011	0.006	30.093	0.011	0.011	0.000	0.000	0.000	0.000
96	A	425	CYS	0	-0.114	-0.035	33.555	0.000	0.000	0.000	0.000	0.000	0.000
97	A	426	LEU	0	-0.048	-0.012	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	427	PRO	0	-0.061	-0.020	36.214	0.001	0.001	0.000	0.000	0.000	0.000
99	A	428	PRO	0	0.049	0.021	34.320	0.000	0.000	0.000	0.000	0.000	0.000
100	A	429	ASP	-1	-0.870	-0.962	29.979	0.064	0.064	0.000	0.000	0.000	0.000
101	A	430	ASP	-1	-0.982	-0.980	33.342	0.068	0.068	0.000	0.000	0.000	0.000
102	A	431	TRP	0	-0.015	-0.007	35.554	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	432	ILE	0	-0.011	-0.017	38.779	0.001	0.001	0.000	0.000	0.000	0.000
104	A	433	ILE	0	-0.013	-0.001	41.829	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	434	SER	0	0.031	0.023	45.459	0.001	0.001	0.000	0.000	0.000	0.000
106	A	435	HIS	0	0.083	0.020	47.511	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	436	GLU	-1	-0.802	-0.899	50.773	0.027	0.027	0.000	0.000	0.000	0.000
108	A	437	GLU	-1	-0.854	-0.924	48.179	0.022	0.022	0.000	0.000	0.000	0.000
109	A	438	ILE	0	0.000	-0.013	49.510	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	439	LYS	1	0.819	0.915	52.741	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	440	LYS	1	0.815	0.924	50.599	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	441	ARG	1	0.744	0.867	49.336	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	442	ARG	1	0.891	0.953	55.841	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	443	ASP	-1	-0.811	-0.896	55.057	0.029	0.029	0.000	0.000	0.000	0.000
115	A	444	LEU	0	-0.009	-0.008	54.811	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	445	ARG	1	0.773	0.852	50.690	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	446	ASN	0	-0.019	-0.012	53.845	0.002	0.002	0.000	0.000	0.000	0.000
118	A	447	GLU	-1	-0.830	-0.907	56.261	0.019	0.019	0.000	0.000	0.000	0.000
119	A	448	LEU	0	-0.028	0.009	55.697	0.001	0.001	0.000	0.000	0.000	0.000
120	A	449	ILE	0	-0.029	-0.028	51.865	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	450	ILE	0	0.033	0.018	51.249	0.002	0.002	0.000	0.000	0.000	0.000
122	A	451	THR	0	-0.006	-0.009	46.669	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	452	ILE	0	0.006	0.012	48.965	0.001	0.001	0.000	0.000	0.000	0.000
124	A	453	ASP	-1	-0.823	-0.910	44.717	0.017	0.017	0.000	0.000	0.000	0.000
125	A	454	PRO	0	0.020	-0.022	44.088	0.001	0.001	0.000	0.000	0.000	0.000
126	A	455	GLU	-1	-0.849	-0.894	42.090	0.026	0.026	0.000	0.000	0.000	0.000
127	A	456	THR	0	0.010	-0.003	38.579	0.001	0.001	0.000	0.000	0.000	0.000
128	A	457	ALA	0	0.000	0.020	37.977	0.000	0.000	0.000	0.000	0.000	0.000
129	A	458	ARG	1	0.839	0.879	32.408	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	459	ASP	-1	-0.890	-0.934	37.314	0.010	0.010	0.000	0.000	0.000	0.000
131	A	460	LEU	0	0.037	0.020	40.402	0.001	0.001	0.000	0.000	0.000	0.000
132	A	461	ASP	-1	-0.805	-0.918	43.028	0.012	0.012	0.000	0.000	0.000	0.000
133	A	462	ASP	-1	-0.897	-0.951	45.281	0.010	0.010	0.000	0.000	0.000	0.000
134	A	463	ALA	0	0.040	0.018	48.570	0.002	0.002	0.000	0.000	0.000	0.000
135	A	464	VAL	0	-0.024	-0.013	51.003	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	465	SER	0	0.027	-0.007	54.675	0.001	0.001	0.000	0.000	0.000	0.000
137	A	466	CYS	0	-0.001	-0.017	57.512	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	467	ARG	1	0.866	0.954	61.183	-0.017	-0.017	0.000	0.000	0.000	0.000
139	A	468	ALA	0	0.013	-0.002	63.448	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	469	LEU	0	-0.075	-0.055	66.740	0.001	0.001	0.000	0.000	0.000	0.000
141	A	470	ASP	-1	-0.868	-0.923	69.636	0.015	0.015	0.000	0.000	0.000	0.000
142	A	471	ASN	0	-0.055	-0.024	73.050	0.000	0.000	0.000	0.000	0.000	0.000
143	A	472	GLY	0	0.015	0.010	73.031	0.000	0.000	0.000	0.000	0.000	0.000
144	A	473	THR	0	-0.048	-0.019	69.643	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	474	TYR	0	0.044	0.021	65.610	0.000	0.000	0.000	0.000	0.000	0.000
146	A	475	GLU	-1	-0.851	-0.904	62.711	0.014	0.014	0.000	0.000	0.000	0.000
147	A	476	VAL	0	0.019	0.012	60.374	0.001	0.001	0.000	0.000	0.000	0.000
148	A	477	GLY	0	0.025	-0.004	58.605	0.000	0.000	0.000	0.000	0.000	0.000
149	A	478	VAL	0	-0.027	0.010	53.804	0.000	0.000	0.000	0.000	0.000	0.000
150	A	479	HIS	0	-0.044	-0.022	51.879	0.000	0.000	0.000	0.000	0.000	0.000
151	A	480	ILE	0	-0.012	0.014	48.544	0.000	0.000	0.000	0.000	0.000	0.000
152	A	481	ALA	0	0.062	0.045	44.667	0.001	0.001	0.000	0.000	0.000	0.000
153	A	482	ASP	-1	-0.801	-0.880	46.768	0.014	0.014	0.000	0.000	0.000	0.000
154	A	483	VAL	0	0.081	0.019	42.214	0.001	0.001	0.000	0.000	0.000	0.000
155	A	484	THR	0	-0.050	-0.021	43.808	0.000	0.000	0.000	0.000	0.000	0.000
156	A	485	HIS	0	-0.056	-0.007	45.299	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	486	PHE	0	0.010	-0.017	40.543	0.001	0.001	0.000	0.000	0.000	0.000
158	A	487	VAL	0	0.007	0.022	40.374	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	488	LYS	1	0.903	0.955	42.627	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	489	PRO	0	-0.025	-0.016	43.908	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	490	ASP	-1	-0.812	-0.899	44.726	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	491	SER	0	0.007	0.010	40.499	0.000	0.000	0.000	0.000	0.000	0.000
163	A	492	ALA	0	0.088	0.025	36.317	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	493	LEU	0	0.003	-0.003	35.921	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	494	ASP	-1	-0.764	-0.849	37.813	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	495	LYS	1	0.801	0.894	39.624	0.008	0.008	0.000	0.000	0.000	0.000
167	A	496	GLU	-1	-0.805	-0.883	34.032	-0.032	-0.032	0.000	0.000	0.000	0.000
168	A	497	ALA	0	-0.017	-0.009	37.601	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	498	ALA	0	-0.002	-0.001	39.596	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	499	SER	0	-0.042	-0.011	38.020	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	500	ARG	1	0.842	0.907	31.280	0.022	0.022	0.000	0.000	0.000	0.000
172	A	501	ALA	0	-0.042	-0.037	39.083	0.000	0.000	0.000	0.000	0.000	0.000
173	A	502	THR	0	0.009	-0.026	40.786	0.003	0.003	0.000	0.000	0.000	0.000
174	A	503	THR	0	-0.046	-0.004	37.178	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	504	VAL	0	-0.006	0.009	36.597	0.000	0.000	0.000	0.000	0.000	0.000
176	A	505	TYR	0	-0.050	-0.057	36.710	0.001	0.001	0.000	0.000	0.000	0.000
177	A	506	LEU	0	0.011	0.010	33.246	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	507	VAL	0	0.022	0.018	36.386	0.005	0.005	0.000	0.000	0.000	0.000
179	A	508	GLN	0	-0.012	-0.022	30.293	0.009	0.009	0.000	0.000	0.000	0.000
180	A	509	LYS	1	0.809	0.899	28.015	0.052	0.052	0.000	0.000	0.000	0.000
181	A	510	ALA	0	0.037	0.015	32.694	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	511	ILE	0	-0.031	-0.008	31.220	0.002	0.002	0.000	0.000	0.000	0.000
183	A	512	PRO	0	-0.062	-0.018	32.038	0.001	0.001	0.000	0.000	0.000	0.000
184	A	513	MET	0	0.024	0.025	34.897	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	514	LEU	0	-0.008	-0.011	36.342	0.000	0.000	0.000	0.000	0.000	0.000
186	A	515	PRO	0	0.074	0.026	31.807	0.000	0.000	0.000	0.000	0.000	0.000
187	A	516	PRO	0	0.021	-0.010	29.211	0.001	0.001	0.000	0.000	0.000	0.000
188	A	517	LEU	0	0.016	0.032	32.505	0.001	0.001	0.000	0.000	0.000	0.000
189	A	518	LEU	0	0.009	-0.002	34.122	0.000	0.000	0.000	0.000	0.000	0.000
190	A	519	CYS	0	-0.047	-0.028	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	520	GLU	-1	-0.776	-0.839	32.044	0.043	0.043	0.000	0.000	0.000	0.000
192	A	521	ARG	1	0.916	0.958	34.595	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	522	LEU	0	0.007	0.018	37.722	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	523	CYS	0	-0.088	-0.044	39.947	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	524	SER	0	0.033	0.037	39.302	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	525	LEU	0	-0.075	-0.036	41.450	0.003	0.003	0.000	0.000	0.000	0.000
197	A	526	ASN	0	0.043	0.007	39.614	0.001	0.001	0.000	0.000	0.000	0.000
198	A	527	PRO	0	0.056	0.018	43.096	0.000	0.000	0.000	0.000	0.000	0.000
199	A	528	ASN	0	-0.044	-0.020	44.271	0.001	0.001	0.000	0.000	0.000	0.000
200	A	529	VAL	0	-0.020	-0.009	41.625	0.003	0.003	0.000	0.000	0.000	0.000
201	A	530	GLU	-1	-0.860	-0.910	44.992	0.035	0.035	0.000	0.000	0.000	0.000
202	A	531	ARG	1	0.854	0.932	39.958	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	532	LEU	0	-0.001	0.000	45.748	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	533	ALA	0	-0.004	-0.016	47.264	0.000	0.000	0.000	0.000	0.000	0.000
205	A	534	PHE	0	-0.045	-0.040	49.822	0.000	0.000	0.000	0.000	0.000	0.000
206	A	535	SER	0	0.007	0.011	52.479	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	536	VAL	0	-0.036	-0.018	55.367	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	537	PHE	0	0.007	0.001	58.438	0.000	0.000	0.000	0.000	0.000	0.000
209	A	538	TRP	0	-0.030	-0.017	58.418	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	539	LYS	1	0.865	0.928	64.526	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	540	LEU	0	0.005	0.018	64.344	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	541	ASP	-1	-0.671	-0.848	68.488	0.007	0.007	0.000	0.000	0.000	0.000
213	A	542	SER	0	0.005	0.006	69.532	0.000	0.000	0.000	0.000	0.000	0.000
214	A	543	ASN	0	-0.067	-0.054	71.019	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	544	GLY	0	0.001	-0.008	68.277	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	545	LYS	1	0.801	0.904	68.630	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	546	GLU	-1	-0.767	-0.871	67.124	0.005	0.005	0.000	0.000	0.000	0.000
218	A	547	ILE	0	-0.019	-0.012	70.132	0.000	0.000	0.000	0.000	0.000	0.000
219	A	548	GLY	0	0.003	-0.008	70.746	0.000	0.000	0.000	0.000	0.000	0.000
220	A	549	LYS	1	0.912	0.968	68.318	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	550	ARG	1	0.787	0.856	63.788	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	551	TRP	0	-0.045	-0.020	57.821	0.000	0.000	0.000	0.000	0.000	0.000
223	A	552	PHE	0	0.041	0.015	58.847	0.000	0.000	0.000	0.000	0.000	0.000
224	A	553	GLY	0	0.039	0.013	57.512	0.000	0.000	0.000	0.000	0.000	0.000
225	A	554	LYS	1	0.790	0.902	50.157	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	555	THR	0	0.033	0.020	52.762	0.000	0.000	0.000	0.000	0.000	0.000
227	A	556	VAL	0	-0.015	-0.010	49.594	0.000	0.000	0.000	0.000	0.000	0.000
228	A	557	ILE	0	0.023	0.017	48.995	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	558	LYS	1	0.903	0.933	48.289	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	559	THR	0	0.006	0.035	47.123	0.000	0.000	0.000	0.000	0.000	0.000
231	A	560	CYS	0	-0.047	-0.019	48.865	0.002	0.002	0.000	0.000	0.000	0.000
232	A	561	ALA	0	0.069	0.020	48.974	0.001	0.001	0.000	0.000	0.000	0.000
233	A	562	ARG	1	0.870	0.930	40.518	-0.028	-0.028	0.000	0.000	0.000	0.000
234	A	563	LEU	0	-0.023	-0.009	46.833	0.001	0.001	0.000	0.000	0.000	0.000
235	A	564	ALA	0	0.088	0.047	46.140	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	565	TYR	0	0.030	0.002	48.028	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	566	SER	0	0.052	0.022	48.607	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	567	GLU	-1	-0.830	-0.896	47.772	0.026	0.026	0.000	0.000	0.000	0.000
239	A	568	ALA	0	-0.052	-0.046	51.442	0.000	0.000	0.000	0.000	0.000	0.000
240	A	569	GLN	0	-0.015	-0.025	53.632	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	570	GLY	0	0.020	0.005	54.745	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	571	VAL	0	-0.013	-0.009	55.595	0.000	0.000	0.000	0.000	0.000	0.000
243	A	572	ILE	0	-0.059	-0.035	57.689	0.000	0.000	0.000	0.000	0.000	0.000
244	A	573	GLU	-1	-0.918	-0.941	58.396	0.008	0.008	0.000	0.000	0.000	0.000
245	A	574	GLY	0	-0.035	-0.014	61.194	0.000	0.000	0.000	0.000	0.000	0.000
246	A	575	LYS	1	0.793	0.901	54.996	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	576	SER	0	-0.006	-0.006	58.146	0.000	0.000	0.000	0.000	0.000	0.000
248	A	577	TRP	0	0.012	-0.033	51.660	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	578	ASP	-1	-0.972	-0.980	53.857	0.030	0.030	0.000	0.000	0.000	0.000
250	A	579	ASP	-1	-0.786	-0.882	52.901	0.020	0.020	0.000	0.000	0.000	0.000
251	A	580	ALA	0	-0.051	-0.011	52.609	0.000	0.000	0.000	0.000	0.000	0.000
252	A	581	VAL	0	0.005	-0.006	49.645	0.000	0.000	0.000	0.000	0.000	0.000
253	A	582	GLY	0	0.049	0.055	49.368	0.001	0.001	0.000	0.000	0.000	0.000
254	A	583	LYS	1	0.737	0.850	44.755	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	584	PRO	0	-0.006	-0.002	46.953	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	585	ILE	0	0.003	0.007	49.663	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	586	GLY	0	-0.015	0.012	50.414	0.001	0.001	0.000	0.000	0.000	0.000
258	A	587	GLY	0	-0.056	-0.045	51.210	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	588	THR	0	-0.008	-0.015	53.855	0.001	0.001	0.000	0.000	0.000	0.000
260	A	589	HIS	0	-0.034	-0.004	54.669	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	590	THR	0	0.022	-0.027	56.426	0.001	0.001	0.000	0.000	0.000	0.000
262	A	591	PRO	0	0.044	-0.007	55.646	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	592	LYS	1	0.859	0.938	57.592	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	593	ASP	-1	-0.829	-0.897	59.601	0.022	0.022	0.000	0.000	0.000	0.000
265	A	594	VAL	0	-0.004	0.001	54.730	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	595	GLU	-1	-0.770	-0.870	58.205	0.019	0.019	0.000	0.000	0.000	0.000
267	A	596	THR	0	0.005	0.003	59.816	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	597	SER	0	-0.053	-0.023	59.511	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	598	ILE	0	0.034	0.022	55.170	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	599	LEU	0	0.002	-0.005	59.278	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	600	THR	0	-0.054	-0.036	62.467	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	601	LEU	0	-0.032	-0.023	57.740	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	602	CYS	0	0.021	0.025	60.790	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	603	GLU	-1	-0.764	-0.862	62.052	0.005	0.005	0.000	0.000	0.000	0.000
275	A	604	ILE	0	-0.013	-0.017	64.324	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	605	SER	0	-0.066	-0.023	61.244	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	606	ARG	1	0.935	0.952	63.011	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	607	LYS	1	0.782	0.897	65.680	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	608	LEU	0	0.002	-0.003	63.339	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	609	ARG	1	0.897	0.960	59.890	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	610	LYS	1	0.881	0.944	65.172	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	611	ASP	-1	-0.913	-0.970	68.414	0.001	0.001	0.000	0.000	0.000	0.000
283	A	612	ARG	1	0.708	0.802	60.437	0.000	0.000	0.000	0.000	0.000	0.000
284	A	613	PHE	0	0.034	0.012	63.279	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	614	ALA	0	-0.044	-0.008	68.240	0.000	0.000	0.000	0.000	0.000	0.000
286	A	615	LYS	1	0.820	0.901	68.846	0.000	0.000	0.000	0.000	0.000	0.000
287	A	616	GLY	0	0.010	0.003	69.516	0.000	0.000	0.000	0.000	0.000	0.000
288	A	617	ALA	0	-0.035	0.000	64.114	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	618	VAL	0	-0.034	-0.040	63.417	0.000	0.000	0.000	0.000	0.000	0.000
290	A	619	GLU	-1	-0.795	-0.838	59.173	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	620	ILE	0	-0.046	-0.016	58.430	0.000	0.000	0.000	0.000	0.000	0.000
292	A	621	ASN	0	-0.010	-0.019	54.358	0.002	0.002	0.000	0.000	0.000	0.000
293	A	622	SER	0	-0.016	-0.007	51.472	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	623	THR	0	-0.005	-0.001	51.611	0.001	0.001	0.000	0.000	0.000	0.000
295	A	624	GLU	-1	-0.847	-0.904	45.421	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	625	LEU	0	-0.015	-0.005	44.076	0.002	0.002	0.000	0.000	0.000	0.000
297	A	626	LYS	1	0.873	0.936	42.972	-0.003	-0.003	0.000	0.000	0.000	0.000
298	A	627	PHE	0	0.024	-0.006	38.985	0.000	0.000	0.000	0.000	0.000	0.000
299	A	628	GLN	0	-0.052	-0.024	36.629	0.001	0.001	0.000	0.000	0.000	0.000
300	A	629	LEU	0	-0.003	0.003	33.264	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	630	ASP	-1	-0.802	-0.906	31.670	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	631	GLU	-1	-0.924	-0.964	27.966	0.044	0.044	0.000	0.000	0.000	0.000
303	A	632	TYR	0	-0.042	-0.016	25.527	0.001	0.001	0.000	0.000	0.000	0.000
304	A	633	GLY	0	-0.037	-0.013	28.014	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	634	MET	0	-0.039	-0.017	30.577	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	635	PRO	0	-0.028	-0.004	33.024	0.006	0.006	0.000	0.000	0.000	0.000
307	A	636	ASN	0	-0.072	-0.041	36.461	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	637	LYS	1	0.924	0.946	38.366	0.001	0.001	0.000	0.000	0.000	0.000
309	A	638	CYS	0	-0.010	0.004	41.294	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	639	GLU	-1	-0.870	-0.902	43.824	0.000	0.000	0.000	0.000	0.000	0.000
311	A	640	VAL	0	0.040	0.011	46.684	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	641	TYR	0	-0.085	-0.027	47.195	0.003	0.003	0.000	0.000	0.000	0.000
313	A	642	GLU	-1	-0.857	-0.927	49.233	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	643	GLN	0	-0.079	-0.048	51.617	0.002	0.002	0.000	0.000	0.000	0.000
315	A	644	THR	0	-0.006	-0.022	53.698	0.001	0.001	0.000	0.000	0.000	0.000
316	A	645	ASP	-1	-0.850	-0.935	55.925	0.005	0.005	0.000	0.000	0.000	0.000
317	A	646	ALA	0	0.013	0.003	54.090	0.000	0.000	0.000	0.000	0.000	0.000
318	A	647	ASN	0	-0.024	0.009	50.570	0.001	0.001	0.000	0.000	0.000	0.000
319	A	648	HIS	0	0.048	0.020	54.069	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	649	LEU	0	-0.024	-0.003	56.291	0.000	0.000	0.000	0.000	0.000	0.000
321	A	650	ILE	0	0.019	0.012	51.480	0.000	0.000	0.000	0.000	0.000	0.000
322	A	651	GLU	-1	-0.806	-0.904	53.064	0.001	0.001	0.000	0.000	0.000	0.000
323	A	652	GLU	-1	-0.806	-0.867	55.448	0.001	0.001	0.000	0.000	0.000	0.000
324	A	653	PHE	0	-0.009	-0.027	57.187	0.000	0.000	0.000	0.000	0.000	0.000
325	A	654	MET	0	0.011	0.014	52.256	0.000	0.000	0.000	0.000	0.000	0.000
326	A	655	LEU	0	-0.033	-0.024	55.376	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	656	LEU	0	0.007	0.015	57.963	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	657	ALA	0	0.038	0.016	55.881	0.000	0.000	0.000	0.000	0.000	0.000
329	A	658	ASN	0	0.010	-0.003	53.674	0.000	0.000	0.000	0.000	0.000	0.000
330	A	659	ARG	1	0.849	0.926	57.134	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	660	SER	0	-0.018	-0.018	60.634	0.000	0.000	0.000	0.000	0.000	0.000
332	A	661	VAL	0	0.022	0.011	55.907	0.000	0.000	0.000	0.000	0.000	0.000
333	A	662	ALA	0	0.008	0.014	59.083	0.000	0.000	0.000	0.000	0.000	0.000
334	A	663	GLU	-1	-0.849	-0.884	60.071	0.001	0.001	0.000	0.000	0.000	0.000
335	A	664	HIS	0	0.014	0.012	61.235	0.000	0.000	0.000	0.000	0.000	0.000
336	A	665	ILE	0	0.039	0.017	57.162	0.000	0.000	0.000	0.000	0.000	0.000
337	A	666	SER	0	-0.058	-0.046	61.093	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	667	LYS	1	0.853	0.915	63.082	0.000	0.000	0.000	0.000	0.000	0.000
339	A	668	ASN	0	-0.062	-0.006	63.230	0.000	0.000	0.000	0.000	0.000	0.000
340	A	669	PHE	0	-0.024	-0.018	59.042	0.000	0.000	0.000	0.000	0.000	0.000
341	A	670	SER	0	0.061	0.037	62.360	0.000	0.000	0.000	0.000	0.000	0.000
342	A	671	ASN	0	-0.017	0.004	63.046	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	672	ASN	0	-0.035	-0.043	58.279	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	673	SER	0	0.038	0.015	57.691	0.001	0.001	0.000	0.000	0.000	0.000
345	A	674	LEU	0	-0.019	0.002	51.336	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	675	LEU	0	-0.028	-0.009	55.913	0.002	0.002	0.000	0.000	0.000	0.000
347	A	676	ARG	1	0.850	0.931	52.244	0.010	0.010	0.000	0.000	0.000	0.000
348	A	677	ARG	1	0.795	0.902	57.016	0.013	0.013	0.000	0.000	0.000	0.000
349	A	678	HIS	0	-0.025	-0.025	58.420	0.000	0.000	0.000	0.000	0.000	0.000
350	A	679	ALA	0	0.049	0.035	60.416	0.001	0.001	0.000	0.000	0.000	0.000
351	A	680	SER	0	0.037	0.001	62.813	0.000	0.000	0.000	0.000	0.000	0.000
352	A	681	PRO	0	-0.024	-0.003	63.220	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	682	LYS	1	0.939	0.984	58.872	0.020	0.020	0.000	0.000	0.000	0.000
354	A	683	GLU	-1	-0.821	-0.936	64.868	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	684	LYS	1	0.923	0.961	60.943	0.024	0.024	0.000	0.000	0.000	0.000
356	A	685	GLN	0	-0.085	-0.052	57.593	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	686	ILE	0	0.081	0.057	62.769	0.001	0.001	0.000	0.000	0.000	0.000
358	A	687	ASN	0	0.008	-0.001	65.863	0.001	0.001	0.000	0.000	0.000	0.000
359	A	688	GLU	-1	-0.864	-0.924	64.534	-0.018	-0.018	0.000	0.000	0.000	0.000
360	A	689	PHE	0	-0.020	-0.009	62.308	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	690	CYS	0	-0.033	-0.026	64.996	0.001	0.001	0.000	0.000	0.000	0.000
362	A	691	HIS	0	-0.018	0.002	67.649	0.001	0.001	0.000	0.000	0.000	0.000
363	A	692	PHE	0	0.020	0.000	62.043	0.000	0.000	0.000	0.000	0.000	0.000
364	A	693	LEU	0	0.022	0.030	65.149	0.000	0.000	0.000	0.000	0.000	0.000
365	A	694	LYS	1	0.863	0.915	67.980	0.012	0.012	0.000	0.000	0.000	0.000
366	A	695	SER	0	-0.120	-0.071	67.291	0.000	0.000	0.000	0.000	0.000	0.000
367	A	696	MET	0	-0.025	-0.001	65.897	0.000	0.000	0.000	0.000	0.000	0.000
368	A	697	ASN	0	-0.090	-0.054	69.691	0.001	0.001	0.000	0.000	0.000	0.000
369	A	698	PHE	0	0.024	0.016	70.232	0.001	0.001	0.000	0.000	0.000	0.000
370	A	699	ASP	-1	-0.803	-0.870	72.089	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	700	PHE	0	0.001	-0.005	66.569	0.001	0.001	0.000	0.000	0.000	0.000
372	A	701	ASP	-1	-0.858	-0.928	71.417	-0.009	-0.009	0.000	0.000	0.000	0.000
373	A	702	ALA	0	0.020	-0.015	68.701	0.000	0.000	0.000	0.000	0.000	0.000
374	A	703	SER	0	-0.047	-0.020	70.530	0.000	0.000	0.000	0.000	0.000	0.000
375	A	704	SER	0	0.018	-0.002	71.326	0.000	0.000	0.000	0.000	0.000	0.000
376	A	705	SER	0	0.013	0.018	67.183	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	706	ALA	0	0.066	0.021	68.637	0.000	0.000	0.000	0.000	0.000	0.000
378	A	707	ALA	0	-0.013	0.007	71.012	0.000	0.000	0.000	0.000	0.000	0.000
379	A	708	PHE	0	0.055	0.033	63.547	0.000	0.000	0.000	0.000	0.000	0.000
380	A	709	ASN	0	0.013	-0.010	66.159	0.000	0.000	0.000	0.000	0.000	0.000
381	A	710	ALA	0	0.008	0.007	67.537	0.000	0.000	0.000	0.000	0.000	0.000
382	A	711	SER	0	-0.031	-0.024	69.374	0.000	0.000	0.000	0.000	0.000	0.000
383	A	712	MET	0	0.031	0.021	62.557	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	713	VAL	0	-0.054	-0.010	66.793	0.000	0.000	0.000	0.000	0.000	0.000
385	A	714	ARG	1	0.855	0.935	68.663	0.008	0.008	0.000	0.000	0.000	0.000
386	A	715	LEU	0	0.015	0.018	65.058	0.000	0.000	0.000	0.000	0.000	0.000
387	A	716	ARG	1	0.866	0.895	62.587	0.006	0.006	0.000	0.000	0.000	0.000
388	A	717	SER	0	-0.042	-0.003	67.012	0.001	0.001	0.000	0.000	0.000	0.000
389	A	718	THR	0	-0.104	-0.049	69.488	0.000	0.000	0.000	0.000	0.000	0.000
390	A	719	PHE	0	-0.024	-0.010	65.963	0.000	0.000	0.000	0.000	0.000	0.000
391	A	720	ASN	0	-0.033	-0.026	63.710	0.000	0.000	0.000	0.000	0.000	0.000
392	A	721	GLU	-1	-0.805	-0.908	60.873	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	722	GLU	-1	-0.819	-0.886	58.060	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	723	LEU	0	-0.032	-0.022	58.744	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	724	VAL	0	0.020	0.009	60.473	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	725	GLU	-1	-0.852	-0.920	55.639	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	726	LEU	0	-0.035	-0.004	56.262	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	727	PHE	0	0.033	-0.019	57.584	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	728	GLU	-1	-0.744	-0.845	58.314	-0.008	-0.008	0.000	0.000	0.000	0.000
400	A	729	ASN	0	0.040	0.021	52.626	0.000	0.000	0.000	0.000	0.000	0.000
401	A	730	MET	0	-0.077	-0.031	56.050	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	731	ALA	0	0.059	0.017	58.291	0.000	0.000	0.000	0.000	0.000	0.000
403	A	732	VAL	0	-0.028	-0.017	54.240	0.000	0.000	0.000	0.000	0.000	0.000
404	A	733	ARG	1	0.808	0.909	49.929	0.022	0.022	0.000	0.000	0.000	0.000
405	A	734	SER	0	-0.034	-0.014	56.609	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	735	LEU	0	-0.037	-0.003	59.453	0.000	0.000	0.000	0.000	0.000	0.000
407	A	736	ASN	0	-0.008	0.003	58.336	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	737	ARG	1	0.845	0.909	50.415	0.022	0.022	0.000	0.000	0.000	0.000
409	A	738	ALA	0	-0.030	-0.025	55.021	0.000	0.000	0.000	0.000	0.000	0.000
410	A	739	GLU	-1	-0.883	-0.934	53.814	-0.017	-0.017	0.000	0.000	0.000	0.000
411	A	740	TYR	0	-0.056	-0.060	49.404	0.001	0.001	0.000	0.000	0.000	0.000
412	A	741	PHE	0	0.015	0.013	54.384	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	742	CYS	0	0.011	0.016	56.852	0.002	0.002	0.000	0.000	0.000	0.000
414	A	743	THR	0	-0.002	-0.019	58.305	0.000	0.000	0.000	0.000	0.000	0.000
415	A	744	GLY	0	0.042	-0.001	60.992	0.000	0.000	0.000	0.000	0.000	0.000
416	A	745	ASP	-1	-0.906	-0.922	59.012	-0.013	-0.013	0.000	0.000	0.000	0.000
417	A	746	PHE	0	0.035	0.020	60.424	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	747	GLY	0	-0.032	0.018	65.212	0.000	0.000	0.000	0.000	0.000	0.000
419	A	748	GLU	-1	-0.806	-0.887	67.794	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	749	LYS	1	0.960	0.970	67.455	0.002	0.002	0.000	0.000	0.000	0.000
421	A	750	THR	0	-0.070	-0.066	67.499	0.000	0.000	0.000	0.000	0.000	0.000
422	A	751	ASP	-1	-0.871	-0.930	65.475	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	752	TRP	0	-0.089	-0.058	63.217	0.000	0.000	0.000	0.000	0.000	0.000
424	A	753	HIS	0	-0.029	-0.006	62.955	0.000	0.000	0.000	0.000	0.000	0.000
425	A	754	HIS	0	0.007	0.002	57.299	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	755	TYR	0	0.025	-0.004	62.579	0.001	0.001	0.000	0.000	0.000	0.000
427	A	756	ALA	0	0.065	0.031	60.160	0.001	0.001	0.000	0.000	0.000	0.000
428	A	757	LEU	0	-0.001	0.008	57.907	0.001	0.001	0.000	0.000	0.000	0.000
429	A	758	SER	0	-0.022	0.004	62.239	0.001	0.001	0.000	0.000	0.000	0.000
430	A	759	PHE	0	-0.042	-0.016	60.569	0.001	0.001	0.000	0.000	0.000	0.000
431	A	760	ASN	0	0.011	-0.006	64.926	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	761	HIS	0	0.034	0.012	62.891	0.000	0.000	0.000	0.000	0.000	0.000
433	A	762	TYR	0	0.076	0.021	55.418	0.000	0.000	0.000	0.000	0.000	0.000
434	A	763	THR	0	0.009	0.000	55.294	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	764	HIS	0	-0.053	-0.001	50.918	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	765	PHE	0	0.035	0.002	51.937	0.000	0.000	0.000	0.000	0.000	0.000
437	A	766	THR	0	0.045	0.012	50.713	0.001	0.001	0.000	0.000	0.000	0.000
438	A	767	SER	0	0.017	0.025	46.022	0.001	0.001	0.000	0.000	0.000	0.000
439	A	768	PRO	0	-0.012	-0.009	45.617	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	769	ILE	0	0.012	0.006	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	770	ARG	1	0.876	0.942	40.413	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	771	ARG	1	0.897	0.961	42.077	0.000	0.000	0.000	0.000	0.000	0.000
443	A	772	TYR	0	0.039	-0.005	43.063	0.001	0.001	0.000	0.000	0.000	0.000
444	A	773	PRO	0	0.035	0.002	45.271	0.001	0.001	0.000	0.000	0.000	0.000
445	A	774	ASP	-1	-0.736	-0.878	47.567	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	775	ILE	0	-0.026	-0.008	43.246	0.002	0.002	0.000	0.000	0.000	0.000
447	A	776	ILE	0	-0.031	-0.015	47.792	0.001	0.001	0.000	0.000	0.000	0.000
448	A	777	VAL	0	0.005	0.007	50.538	0.001	0.001	0.000	0.000	0.000	0.000
449	A	778	HIS	1	0.891	0.948	49.799	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	779	ARG	1	0.796	0.877	44.850	0.000	0.000	0.000	0.000	0.000	0.000
451	A	780	LEU	0	-0.025	-0.001	52.287	0.000	0.000	0.000	0.000	0.000	0.000
452	A	781	LEU	0	0.025	0.002	55.289	0.000	0.000	0.000	0.000	0.000	0.000
453	A	782	GLU	-1	-0.832	-0.905	51.945	0.012	0.012	0.000	0.000	0.000	0.000
454	A	783	ARG	1	0.862	0.929	52.856	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	784	SER	0	-0.011	0.003	57.490	0.000	0.000	0.000	0.000	0.000	0.000
456	A	785	LEU	0	-0.023	-0.012	57.795	0.000	0.000	0.000	0.000	0.000	0.000
457	A	786	LYS	1	0.813	0.903	54.645	-0.009	-0.009	0.000	0.000	0.000	0.000
458	A	787	ASN	0	-0.042	-0.003	60.208	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	788	THR	0	0.021	0.006	58.302	0.000	0.000	0.000	0.000	0.000	0.000
460	A	789	SER	0	0.023	0.018	59.035	0.000	0.000	0.000	0.000	0.000	0.000
461	A	790	PRO	0	0.047	0.018	57.896	0.001	0.001	0.000	0.000	0.000	0.000
462	A	791	GLY	0	-0.048	-0.025	54.549	0.001	0.001	0.000	0.000	0.000	0.000
463	A	792	ILE	0	0.016	0.029	51.251	0.000	0.000	0.000	0.000	0.000	0.000
464	A	793	ASP	-1	-0.794	-0.884	54.299	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	794	LYS	1	0.913	0.921	55.693	0.010	0.010	0.000	0.000	0.000	0.000
466	A	795	LYS	1	0.981	1.014	53.380	0.019	0.019	0.000	0.000	0.000	0.000
467	A	796	ASN	0	0.010	-0.042	51.179	-0.003	-0.003	0.000	0.000	0.000	0.000
468	A	797	CYS	0	-0.042	0.000	51.438	0.000	0.000	0.000	0.000	0.000	0.000
469	A	798	SER	0	-0.001	-0.042	53.123	0.000	0.000	0.000	0.000	0.000	0.000
470	A	799	LEU	0	-0.052	-0.017	49.670	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	800	VAL	0	0.023	0.019	47.721	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	801	ALA	0	0.004	0.002	49.128	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	802	ALA	0	0.001	-0.005	51.226	0.000	0.000	0.000	0.000	0.000	0.000
474	A	803	HIS	0	-0.021	0.005	42.101	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	804	CYS	0	-0.014	-0.017	46.048	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	805	ASN	0	-0.004	0.001	47.206	0.001	0.001	0.000	0.000	0.000	0.000
477	A	806	GLU	-1	-0.814	-0.896	45.264	-0.035	-0.035	0.000	0.000	0.000	0.000
478	A	807	LYS	1	0.912	0.956	39.628	0.032	0.032	0.000	0.000	0.000	0.000
479	A	808	LYS	1	0.949	0.987	43.152	0.016	0.016	0.000	0.000	0.000	0.000
480	A	809	GLU	-1	-0.805	-0.852	45.527	-0.022	-0.022	0.000	0.000	0.000	0.000
481	A	810	LYS	1	0.882	0.956	41.488	0.037	0.037	0.000	0.000	0.000	0.000
482	A	811	SER	0	0.025	0.009	41.007	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	812	THR	0	-0.054	-0.052	42.074	0.002	0.002	0.000	0.000	0.000	0.000
484	A	813	THR	0	-0.007	-0.010	43.201	0.001	0.001	0.000	0.000	0.000	0.000
485	A	814	VAL	0	0.011	-0.006	38.319	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	815	GLN	0	-0.074	-0.030	39.534	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	816	GLU	-1	-0.814	-0.907	41.186	-0.024	-0.024	0.000	0.000	0.000	0.000
488	A	817	ASP	-1	-0.794	-0.899	39.666	-0.048	-0.048	0.000	0.000	0.000	0.000
489	A	818	SER	0	0.006	0.002	36.345	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	819	GLN	0	-0.001	-0.032	38.490	0.001	0.001	0.000	0.000	0.000	0.000
491	A	820	GLN	0	-0.016	-0.010	41.167	0.000	0.000	0.000	0.000	0.000	0.000
492	A	821	LEU	0	-0.028	0.005	34.348	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	822	PHE	0	0.024	-0.015	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	823	LEU	0	0.048	0.035	38.304	0.002	0.002	0.000	0.000	0.000	0.000
495	A	824	SER	0	-0.015	-0.009	39.513	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	825	VAL	0	0.022	0.029	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	826	TYR	0	-0.008	0.003	37.679	0.001	0.001	0.000	0.000	0.000	0.000
498	A	827	ILE	0	-0.006	0.000	39.630	0.002	0.002	0.000	0.000	0.000	0.000
499	A	828	ALA	0	0.054	0.037	38.029	0.001	0.001	0.000	0.000	0.000	0.000
500	A	829	GLU	-1	-0.866	-0.906	34.646	-0.053	-0.053	0.000	0.000	0.000	0.000
501	A	830	TYR	0	0.011	-0.009	37.734	0.006	0.006	0.000	0.000	0.000	0.000
502	A	831	CYS	0	-0.094	-0.046	41.108	0.002	0.002	0.000	0.000	0.000	0.000
503	A	832	LYS	1	0.851	0.944	33.553	0.058	0.058	0.000	0.000	0.000	0.000
504	A	833	LYS	1	0.900	0.958	36.096	0.021	0.021	0.000	0.000	0.000	0.000
505	A	834	HIS	1	0.816	0.911	39.446	0.022	0.022	0.000	0.000	0.000	0.000
506	A	835	ASP	-1	-0.709	-0.857	42.956	-0.031	-0.031	0.000	0.000	0.000	0.000
507	A	836	LYS	1	0.749	0.887	44.171	0.031	0.031	0.000	0.000	0.000	0.000
508	A	837	LYS	1	0.931	0.946	44.921	0.035	0.035	0.000	0.000	0.000	0.000
509	A	838	SER	0	0.066	0.031	45.223	0.002	0.002	0.000	0.000	0.000	0.000
510	A	839	MET	0	-0.050	-0.010	47.209	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	840	PRO	0	0.037	0.054	50.026	0.002	0.002	0.000	0.000	0.000	0.000
512	A	841	VAL	0	-0.002	-0.029	52.535	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	842	GLN	0	-0.017	-0.006	54.780	0.000	0.000	0.000	0.000	0.000	0.000
514	A	843	ALA	0	-0.009	0.030	56.264	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	844	PHE	0	0.026	0.013	57.613	0.001	0.001	0.000	0.000	0.000	0.000
516	A	845	ALA	0	-0.010	-0.014	59.792	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	846	THR	0	-0.012	0.013	60.834	0.001	0.001	0.000	0.000	0.000	0.000
518	A	847	ARG	1	0.954	0.982	60.730	0.019	0.019	0.000	0.000	0.000	0.000
519	A	848	ILE	0	-0.004	-0.024	63.870	0.000	0.000	0.000	0.000	0.000	0.000
520	A	849	SER	0	-0.014	-0.003	62.456	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	850	GLY	0	-0.035	0.026	62.406	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	851	ASN	0	-0.051	-0.030	60.966	0.001	0.001	0.000	0.000	0.000	0.000
523	A	852	SER	0	0.072	-0.005	58.266	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	853	ILE	0	-0.019	0.020	59.341	0.001	0.001	0.000	0.000	0.000	0.000
525	A	854	ASP	-1	-0.893	-0.945	57.074	-0.030	-0.030	0.000	0.000	0.000	0.000
526	A	855	VAL	0	-0.002	-0.022	54.881	0.001	0.001	0.000	0.000	0.000	0.000
527	A	856	TYR	0	-0.005	-0.014	53.746	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	857	ILE	0	0.009	-0.008	50.930	0.001	0.001	0.000	0.000	0.000	0.000
529	A	858	SER	0	0.080	0.039	52.638	0.000	0.000	0.000	0.000	0.000	0.000
530	A	859	GLU	-1	-0.907	-0.931	50.197	-0.014	-0.014	0.000	0.000	0.000	0.000
531	A	860	TYR	0	-0.054	-0.067	46.485	-0.002	-0.002	0.000	0.000	0.000	0.000
532	A	861	GLY	0	0.065	0.031	48.759	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	862	ILE	0	-0.045	-0.026	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	863	SER	0	-0.021	-0.009	50.582	0.000	0.000	0.000	0.000	0.000	0.000
535	A	864	ASN	0	-0.016	-0.008	48.915	-0.002	-0.002	0.000	0.000	0.000	0.000
536	A	865	ARG	1	0.922	0.940	52.787	0.036	0.036	0.000	0.000	0.000	0.000
537	A	866	VAL	0	-0.039	-0.007	53.820	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	867	ASP	-1	-0.822	-0.863	54.840	-0.037	-0.037	0.000	0.000	0.000	0.000
539	A	896	LYS	1	0.949	0.962	65.916	0.017	0.017	0.000	0.000	0.000	0.000
540	A	897	THR	0	-0.029	-0.036	67.204	0.000	0.000	0.000	0.000	0.000	0.000
541	A	898	ILE	0	-0.006	0.021	63.445	0.000	0.000	0.000	0.000	0.000	0.000
542	A	899	ALA	0	-0.012	0.008	66.725	0.000	0.000	0.000	0.000	0.000	0.000
543	A	900	LEU	0	0.015	-0.020	65.596	0.000	0.000	0.000	0.000	0.000	0.000
544	A	901	THR	0	-0.077	-0.061	65.138	0.001	0.001	0.000	0.000	0.000	0.000
545	A	902	ASP	-1	-0.826	-0.875	65.590	-0.015	-0.015	0.000	0.000	0.000	0.000
546	A	903	ARG	1	0.811	0.871	60.626	0.011	0.011	0.000	0.000	0.000	0.000
547	A	904	PHE	0	-0.042	-0.021	58.889	0.000	0.000	0.000	0.000	0.000	0.000
548	A	905	GLN	0	0.021	0.015	56.665	0.001	0.001	0.000	0.000	0.000	0.000
549	A	906	VAL	0	-0.014	-0.018	53.244	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	907	TYR	0	-0.066	-0.078	50.970	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	908	LEU	0	0.014	0.008	47.116	0.000	0.000	0.000	0.000	0.000	0.000
552	A	909	TYR	0	0.015	0.014	41.292	0.001	0.001	0.000	0.000	0.000	0.000
553	A	910	SER	0	-0.042	-0.042	40.972	0.001	0.001	0.000	0.000	0.000	0.000
554	A	911	ASP	-1	-0.893	-0.934	37.805	-0.073	-0.073	0.000	0.000	0.000	0.000
555	A	912	TYR	0	-0.080	-0.092	32.777	0.002	0.002	0.000	0.000	0.000	0.000
556	A	913	SER	0	-0.023	0.005	31.980	-0.002	-0.002	0.000	0.000	0.000	0.000
557	A	914	ARG	1	0.873	0.914	24.880	0.161	0.161	0.000	0.000	0.000	0.000
558	A	915	THR	0	-0.052	-0.046	32.144	0.000	0.000	0.000	0.000	0.000	0.000
559	A	916	PHE	0	-0.033	-0.002	34.759	0.005	0.005	0.000	0.000	0.000	0.000
560	A	917	PHE	0	0.045	0.030	36.836	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	918	SER	0	-0.040	-0.001	39.243	0.002	0.002	0.000	0.000	0.000	0.000
562	A	919	ILE	0	0.057	0.021	42.715	0.000	0.000	0.000	0.000	0.000	0.000
563	A	920	ARG	1	0.822	0.886	45.188	0.039	0.039	0.000	0.000	0.000	0.000
564	A	921	CYS	0	-0.026	0.004	48.160	0.001	0.001	0.000	0.000	0.000	0.000
565	A	922	SER	0	0.017	-0.003	51.096	0.000	0.000	0.000	0.000	0.000	0.000
566	A	923	LEU	0	0.043	0.025	53.810	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:330:SER)