FMO DATABASE

FMODB ID: KGN73

Calculation Name: 3LQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LQ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q71YZ2

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptAll
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	517
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10339769.526467
FMO2-HF: Nuclear repulsion	10136748.809876
FMO2-HF: Total energy	-203020.716591
FMO2-MP2: Total energy	-203609.49429

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-6.859	-5.685	7.953	-4.083	-5.046	-0.001

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.001

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	4	HIS	0	-0.001	0.001	3.865	1.088	2.410	-0.011	-0.600	-0.712	0.003
4	A	5	GLU	-1	-0.855	-0.939	6.547	1.474	1.474	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.054	-0.017	3.569	-1.890	-1.141	0.085	-0.291	-0.543	0.002
6	A	7	VAL	0	-0.035	-0.004	3.023	-1.728	-1.057	0.175	-0.220	-0.626	-0.001
7	A	8	LEU	0	-0.026	-0.016	5.496	-0.948	-0.948	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.030	-0.005	8.271	-0.535	-0.535	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.797	-0.897	4.764	4.931	5.035	-0.001	-0.005	-0.099	0.000
10	A	11	TYR	0	-0.060	-0.044	8.263	-0.503	-0.503	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.007	-0.010	10.322	-0.234	-0.234	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.073	0.035	11.876	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.038	-0.014	11.922	-0.137	-0.137	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.029	-0.009	13.819	-0.105	-0.105	0.000	0.000	0.000	0.000
15	A	16	ILE	0	0.005	-0.015	16.205	-0.061	-0.061	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.838	-0.907	17.228	0.325	0.325	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.845	-0.888	18.535	0.132	0.132	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.038	-0.006	20.443	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.011	0.006	22.186	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.099	-0.065	20.896	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.004	-0.002	24.198	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	GLY	0	-0.002	-0.002	26.112	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.045	-0.006	25.728	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.826	0.908	27.032	-0.179	-0.179	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.818	-0.890	28.918	0.164	0.164	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.025	0.017	25.516	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.062	-0.028	27.505	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	ILE	0	0.003	-0.004	24.072	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.036	0.010	27.619	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	31	PRO	0	-0.024	-0.006	26.212	0.016	0.016	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.058	0.010	25.266	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.023	-0.003	23.174	0.021	0.021	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.791	0.872	18.075	-0.216	-0.216	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.034	0.020	19.906	0.029	0.029	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.027	-0.018	19.275	0.025	0.025	0.000	0.000	0.000	0.000
36	A	37	PRO	0	0.017	0.011	15.274	0.018	0.018	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.040	0.014	16.782	0.051	0.051	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.006	-0.008	18.357	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.033	-0.018	18.059	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.024	0.014	12.475	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.023	-0.019	17.323	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.028	-0.022	20.414	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.832	-0.877	17.318	0.588	0.588	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.003	-0.007	19.235	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.009	-0.006	20.801	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	47	ILE	0	-0.084	-0.044	23.762	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.046	-0.010	22.557	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.932	0.978	25.609	-0.156	-0.156	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.016	0.000	23.866	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.011	0.003	28.481	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.020	0.010	28.239	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.745	-0.891	30.833	0.125	0.125	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.056	-0.021	32.061	0.009	0.009	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.744	-0.833	33.728	0.100	0.100	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.814	-0.928	30.296	0.153	0.153	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.832	0.905	33.423	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.022	-0.020	36.777	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.026	-0.003	32.218	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.038	0.003	33.861	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.002	0.007	34.746	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.004	0.015	34.580	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.015	-0.005	32.777	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.044	-0.004	34.666	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.022	0.007	37.483	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.008	0.012	33.575	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.010	0.021	34.743	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.813	0.909	36.633	-0.077	-0.077	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.011	0.005	40.317	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.066	-0.059	36.686	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.729	0.865	38.080	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.881	0.936	32.027	-0.140	-0.140	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.051	0.021	29.487	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.036	-0.018	30.041	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.011	0.010	24.360	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.020	0.007	27.593	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.008	0.005	21.904	0.010	0.010	0.000	0.000	0.000	0.000
77	A	78	CYS	0	-0.023	0.027	25.712	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.012	-0.002	24.002	0.028	0.028	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.027	0.028	23.236	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.014	-0.012	25.199	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.029	-0.022	28.779	0.003	0.003	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.010	0.031	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.106	0.034	27.794	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.004	0.004	29.829	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.038	-0.026	33.324	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.052	0.020	28.264	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.035	-0.004	33.920	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.026	0.008	35.911	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.017	0.022	36.077	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.000	0.001	32.723	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.040	0.017	35.802	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.689	-0.832	39.128	0.058	0.058	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.001	-0.007	36.238	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	ASN	0	-0.022	-0.005	37.309	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.033	-0.001	38.580	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.078	-0.076	41.470	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.013	0.015	39.084	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	ILE	0	0.003	-0.001	36.302	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.022	0.000	32.663	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.015	-0.016	31.756	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.010	0.003	25.217	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.009	0.006	27.248	0.017	0.017	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.021	0.007	21.525	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.016	-0.003	23.659	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.008	0.014	20.414	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.730	-0.849	20.007	0.081	0.081	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.811	0.888	19.563	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	109	PRO	0	-0.015	0.010	15.950	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	HIS	0	0.072	0.011	16.640	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.818	-0.882	16.252	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.052	-0.040	19.925	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.740	0.838	21.038	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.084	-0.065	24.188	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.010	0.017	24.800	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.004	-0.001	28.002	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.006	0.011	25.144	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.027	0.011	26.576	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.021	-0.026	25.222	0.019	0.019	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.028	0.023	25.607	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	MET	0	-0.044	-0.012	27.032	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.770	-0.876	26.990	0.036	0.036	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.030	-0.038	24.258	0.007	0.007	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.032	-0.010	23.754	0.006	0.006	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.009	-0.007	27.192	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.028	0.007	29.147	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	TYR	0	0.005	-0.021	29.247	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.008	-0.006	33.305	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.033	-0.025	34.258	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	HIS	0	-0.054	-0.024	35.829	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.012	-0.001	30.610	0.008	0.008	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.838	0.918	32.530	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.816	-0.882	26.595	0.050	0.050	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.018	0.017	24.799	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.036	-0.017	20.918	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.729	-0.833	20.994	0.078	0.078	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.056	-0.019	15.938	-0.038	-0.038	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.005	0.003	13.708	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.014	-0.003	11.875	0.057	0.057	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.025	-0.013	9.122	-0.057	-0.057	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.829	-0.912	6.599	-0.755	-0.755	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.053	-0.054	1.945	-8.869	-10.541	7.705	-2.967	-3.066	-0.005
142	A	143	SER	0	-0.024	-0.018	5.825	-0.428	-0.428	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.898	-0.963	6.941	0.164	0.164	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.830	-0.900	9.858	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	146	MET	0	-0.009	0.004	10.078	0.119	0.119	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.039	0.027	8.166	0.130	0.130	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.827	0.901	11.163	0.197	0.197	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.031	0.006	14.328	0.030	0.030	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.004	-0.004	13.130	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.917	0.950	12.473	-0.262	-0.262	0.000	0.000	0.000	0.000
151	A	152	TRP	0	0.025	0.012	17.075	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	153	HIS	1	0.876	0.931	18.088	-0.097	-0.097	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.037	0.027	19.739	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	SER	0	0.020	-0.026	21.160	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.777	0.861	23.346	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.002	0.003	24.157	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.006	-0.002	25.397	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.925	-0.962	27.611	0.055	0.055	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.001	0.003	27.847	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.001	0.016	30.194	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.018	-0.008	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.835	0.930	33.611	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.015	-0.002	35.558	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	PRO	0	0.041	0.025	38.767	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.847	0.926	36.189	-0.079	-0.079	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.007	-0.003	35.409	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	PRO	0	-0.028	0.007	32.474	0.005	0.005	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.011	-0.004	26.736	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.044	-0.029	26.086	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.024	-0.013	21.286	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	172	ASN	0	-0.011	-0.001	22.331	0.035	0.035	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.049	0.004	15.868	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	PRO	0	-0.009	0.018	16.586	0.025	0.025	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.001	0.003	13.867	0.031	0.031	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.864	0.892	11.368	0.026	0.026	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.836	-0.901	13.034	0.343	0.343	0.000	0.000	0.000	0.000
177	A	178	PRO	0	0.018	-0.006	12.007	-0.088	-0.088	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.024	-0.015	12.986	0.054	0.054	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.014	0.016	13.564	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.018	0.002	11.746	0.191	0.191	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.011	-0.021	7.588	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.007	-0.015	11.735	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	GLU	-1	-0.928	-0.935	13.908	0.527	0.527	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.051	-0.044	11.541	0.086	0.086	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.005	-0.015	13.221	0.113	0.113	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.070	-0.032	11.803	0.026	0.026	0.000	0.000	0.000	0.000
187	A	188	PHE	0	-0.098	-0.053	13.362	-0.100	-0.100	0.000	0.000	0.000	0.000
188	A	201	TYR	0	-0.020	-0.027	29.647	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	202	TYR	0	0.002	0.006	33.994	0.000	0.000	0.000	0.000	0.000	0.000
190	A	203	THR	0	-0.011	-0.007	36.739	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	204	HIS	0	-0.023	-0.004	39.246	0.005	0.005	0.000	0.000	0.000	0.000
192	A	205	GLU	-1	-0.807	-0.882	41.593	0.028	0.028	0.000	0.000	0.000	0.000
193	A	206	VAL	0	-0.042	-0.025	44.975	0.001	0.001	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.019	-0.002	48.132	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	208	ASP	-1	-0.867	-0.939	51.509	0.010	0.010	0.000	0.000	0.000	0.000
196	A	209	ASP	-1	-0.877	-0.942	53.389	0.013	0.013	0.000	0.000	0.000	0.000
197	A	210	SER	0	-0.026	-0.036	56.620	0.000	0.000	0.000	0.000	0.000	0.000
198	A	211	SER	0	-0.016	0.008	54.356	0.000	0.000	0.000	0.000	0.000	0.000
199	A	212	ILE	0	0.043	0.013	55.162	0.000	0.000	0.000	0.000	0.000	0.000
200	A	213	GLN	0	0.015	0.012	57.847	0.001	0.001	0.000	0.000	0.000	0.000
201	A	214	LYS	1	0.780	0.908	59.968	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	215	MET	0	0.010	0.012	55.861	0.000	0.000	0.000	0.000	0.000	0.000
203	A	216	VAL	0	0.041	0.013	60.684	0.000	0.000	0.000	0.000	0.000	0.000
204	A	217	THR	0	-0.047	-0.044	62.999	0.000	0.000	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.798	-0.885	63.188	0.011	0.011	0.000	0.000	0.000	0.000
206	A	219	CYS	0	-0.057	-0.035	63.447	0.000	0.000	0.000	0.000	0.000	0.000
207	A	220	THR	0	-0.011	-0.011	66.281	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	GLY	0	-0.031	-0.008	67.867	0.000	0.000	0.000	0.000	0.000	0.000
209	A	222	LYS	1	0.836	0.925	68.658	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	223	LYS	1	0.919	0.949	69.494	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	224	GLY	0	0.057	0.022	66.302	0.000	0.000	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.001	-0.002	63.476	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	PHE	0	0.044	0.026	59.280	0.000	0.000	0.000	0.000	0.000	0.000
214	A	227	VAL	0	-0.007	-0.010	58.212	0.000	0.000	0.000	0.000	0.000	0.000
215	A	228	VAL	0	0.014	0.013	54.101	0.000	0.000	0.000	0.000	0.000	0.000
216	A	229	GLY	0	0.031	0.014	54.055	0.000	0.000	0.000	0.000	0.000	0.000
217	A	230	PRO	0	-0.025	-0.016	49.922	0.001	0.001	0.000	0.000	0.000	0.000
218	A	231	ILE	0	-0.034	-0.013	48.360	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	232	ASP	-1	-0.829	-0.895	42.368	0.071	0.071	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.806	0.891	44.270	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	234	LYS	1	0.823	0.890	43.068	-0.068	-0.068	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.826	-0.907	46.263	0.060	0.060	0.000	0.000	0.000	0.000
223	A	236	LEU	0	0.032	0.027	49.548	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	237	GLU	-1	-0.801	-0.899	51.005	0.050	0.050	0.000	0.000	0.000	0.000
225	A	238	GLN	0	-0.024	-0.018	54.444	0.000	0.000	0.000	0.000	0.000	0.000
226	A	239	PRO	0	0.027	0.013	53.036	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	240	MET	0	-0.015	0.006	55.337	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	241	VAL	0	-0.004	-0.006	57.170	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	ASP	-1	-0.851	-0.928	59.268	0.032	0.032	0.000	0.000	0.000	0.000
230	A	243	LEU	0	-0.018	0.003	58.549	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	244	ALA	0	-0.001	-0.001	61.292	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	245	LYS	1	0.795	0.887	63.364	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.804	0.921	63.666	-0.022	-0.022	0.000	0.000	0.000	0.000
234	A	247	LEU	0	0.044	0.009	63.171	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	248	GLY	0	-0.018	0.013	66.852	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	249	TRP	0	-0.052	-0.031	62.913	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	PRO	0	0.018	0.014	65.875	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.013	-0.014	59.227	0.000	0.000	0.000	0.000	0.000	0.000
239	A	252	LEU	0	-0.021	-0.007	61.742	0.001	0.001	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.006	0.010	58.577	0.001	0.001	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.711	-0.861	54.646	0.042	0.042	0.000	0.000	0.000	0.000
242	A	255	PRO	0	-0.025	0.015	55.743	0.001	0.001	0.000	0.000	0.000	0.000
243	A	256	LEU	0	-0.014	-0.009	50.352	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	SER	0	-0.045	-0.042	51.365	0.001	0.001	0.000	0.000	0.000	0.000
245	A	258	GLY	0	-0.002	0.005	53.095	0.000	0.000	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.038	0.005	53.841	0.000	0.000	0.000	0.000	0.000	0.000
247	A	260	ARG	1	0.763	0.858	57.282	-0.039	-0.039	0.000	0.000	0.000	0.000
248	A	261	SER	0	0.038	0.006	54.693	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	262	TYR	0	-0.013	-0.010	54.849	0.003	0.003	0.000	0.000	0.000	0.000
250	A	263	GLY	0	-0.011	-0.007	55.907	0.001	0.001	0.000	0.000	0.000	0.000
251	A	264	ALA	0	0.036	0.019	58.198	0.000	0.000	0.000	0.000	0.000	0.000
252	A	265	LEU	0	-0.003	-0.003	61.452	0.000	0.000	0.000	0.000	0.000	0.000
253	A	266	ASP	-1	-0.766	-0.868	62.576	0.032	0.032	0.000	0.000	0.000	0.000
254	A	267	GLU	-1	-0.863	-0.924	65.502	0.029	0.029	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.029	-0.021	63.657	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	269	VAL	0	-0.054	-0.014	61.224	0.000	0.000	0.000	0.000	0.000	0.000
257	A	270	ILE	0	-0.046	-0.017	63.669	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.748	-0.871	63.282	0.034	0.034	0.000	0.000	0.000	0.000
259	A	272	GLN	0	0.009	0.003	64.348	0.000	0.000	0.000	0.000	0.000	0.000
260	A	273	TYR	0	-0.005	-0.026	60.286	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	274	ASP	-1	-0.768	-0.856	63.697	0.029	0.029	0.000	0.000	0.000	0.000
262	A	275	ALA	0	-0.009	0.016	65.683	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	276	PHE	0	0.030	0.008	68.661	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	LEU	0	-0.026	-0.013	65.919	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	278	LYS	1	0.785	0.877	66.728	-0.028	-0.028	0.000	0.000	0.000	0.000
266	A	279	GLU	-1	-0.898	-0.927	70.798	0.019	0.019	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.006	-0.009	74.225	0.000	0.000	0.000	0.000	0.000	0.000
268	A	281	GLU	-1	-0.867	-0.928	75.857	0.015	0.015	0.000	0.000	0.000	0.000
269	A	282	ILE	0	-0.029	-0.013	72.781	0.000	0.000	0.000	0.000	0.000	0.000
270	A	283	ILE	0	-0.023	-0.007	70.515	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	ASP	-1	-0.858	-0.908	72.518	0.015	0.015	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.774	0.860	74.971	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	286	LEU	0	-0.010	-0.002	71.034	0.000	0.000	0.000	0.000	0.000	0.000
274	A	287	THR	0	-0.037	-0.022	70.903	0.001	0.001	0.000	0.000	0.000	0.000
275	A	288	PRO	0	-0.064	-0.015	67.037	0.000	0.000	0.000	0.000	0.000	0.000
276	A	289	GLU	-1	-0.805	-0.897	69.673	0.013	0.013	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.050	-0.013	64.537	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	291	VAL	0	0.001	0.003	60.892	0.001	0.001	0.000	0.000	0.000	0.000
279	A	292	ILE	0	0.001	0.007	57.362	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	293	ARG	1	0.842	0.918	52.236	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	294	PHE	0	0.056	0.013	52.428	0.000	0.000	0.000	0.000	0.000	0.000
282	A	295	GLY	0	0.047	0.032	49.746	0.001	0.001	0.000	0.000	0.000	0.000
283	A	296	SER	0	-0.019	-0.012	48.445	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	297	MET	0	-0.015	-0.007	50.753	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	298	PRO	0	0.018	-0.006	53.835	0.002	0.002	0.000	0.000	0.000	0.000
286	A	299	VAL	0	-0.054	-0.015	54.456	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	300	SER	0	-0.040	-0.024	56.939	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	301	LYS	1	0.954	0.959	59.884	-0.029	-0.029	0.000	0.000	0.000	0.000
289	A	302	PRO	0	0.008	0.005	61.902	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	303	LEU	0	0.048	0.038	60.729	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	304	LYS	1	0.792	0.886	58.725	-0.025	-0.025	0.000	0.000	0.000	0.000
292	A	305	ASN	0	-0.011	-0.009	61.384	0.000	0.000	0.000	0.000	0.000	0.000
293	A	306	TRP	0	0.019	0.011	64.694	0.000	0.000	0.000	0.000	0.000	0.000
294	A	307	LEU	0	-0.029	-0.032	60.187	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.891	-0.933	61.767	0.021	0.021	0.000	0.000	0.000	0.000
296	A	309	GLN	0	0.004	-0.002	64.144	0.000	0.000	0.000	0.000	0.000	0.000
297	A	310	LEU	0	-0.045	-0.007	65.094	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	311	SER	0	-0.038	-0.039	66.645	0.000	0.000	0.000	0.000	0.000	0.000
299	A	312	ASP	-1	-0.961	-0.977	68.176	0.010	0.010	0.000	0.000	0.000	0.000
300	A	313	ILE	0	-0.005	0.024	64.709	0.000	0.000	0.000	0.000	0.000	0.000
301	A	314	ARG	1	0.709	0.814	61.944	-0.012	-0.012	0.000	0.000	0.000	0.000
302	A	315	PHE	0	0.045	0.011	58.199	0.001	0.001	0.000	0.000	0.000	0.000
303	A	316	TYR	0	0.040	0.004	57.699	0.000	0.000	0.000	0.000	0.000	0.000
304	A	317	VAL	0	-0.013	-0.018	52.773	0.001	0.001	0.000	0.000	0.000	0.000
305	A	318	VAL	0	-0.010	0.008	50.533	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	319	ASP	-1	-0.795	-0.912	46.742	0.034	0.034	0.000	0.000	0.000	0.000
307	A	320	PRO	0	0.004	0.003	44.583	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	321	GLY	0	-0.013	-0.013	42.602	0.002	0.002	0.000	0.000	0.000	0.000
309	A	322	ALA	0	-0.035	-0.009	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	323	ALA	0	-0.003	-0.012	44.123	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	324	TRP	0	-0.032	-0.019	45.407	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	325	LYS	1	0.868	0.941	45.749	-0.046	-0.046	0.000	0.000	0.000	0.000
313	A	326	ASP	-1	-0.750	-0.889	50.284	0.022	0.022	0.000	0.000	0.000	0.000
314	A	327	PRO	0	-0.014	-0.021	52.792	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	328	ILE	0	-0.043	0.002	54.914	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.759	0.862	55.410	-0.021	-0.021	0.000	0.000	0.000	0.000
317	A	330	ALA	0	0.050	0.037	58.106	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	VAL	0	-0.057	-0.022	54.985	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	332	THR	0	-0.023	0.000	58.126	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.790	-0.878	57.731	0.012	0.012	0.000	0.000	0.000	0.000
321	A	334	MET	0	0.014	0.023	50.834	0.002	0.002	0.000	0.000	0.000	0.000
322	A	335	ILE	0	-0.021	-0.013	52.165	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	336	HIS	0	-0.024	-0.021	47.103	0.000	0.000	0.000	0.000	0.000	0.000
324	A	337	CYS	0	-0.024	-0.018	47.762	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	338	ASP	-1	-0.807	-0.908	45.370	0.044	0.044	0.000	0.000	0.000	0.000
326	A	339	GLU	-1	-0.778	-0.898	47.442	0.041	0.041	0.000	0.000	0.000	0.000
327	A	340	ARG	1	0.796	0.869	48.595	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	341	PHE	0	0.021	0.003	49.028	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	342	LEU	0	0.027	0.007	50.859	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	343	LEU	0	0.009	-0.003	53.227	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	344	ASP	-1	-0.783	-0.856	53.219	0.034	0.034	0.000	0.000	0.000	0.000
332	A	345	ILE	0	-0.014	-0.011	53.891	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	346	MET	0	-0.025	-0.011	56.594	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	347	GLN	0	0.035	0.011	58.346	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	348	GLN	0	-0.101	-0.030	58.659	0.000	0.000	0.000	0.000	0.000	0.000
336	A	349	ASN	0	-0.015	-0.016	59.872	0.000	0.000	0.000	0.000	0.000	0.000
337	A	350	MET	0	-0.014	0.015	62.176	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	351	PRO	0	-0.009	-0.008	64.488	0.001	0.001	0.000	0.000	0.000	0.000
339	A	352	ASP	-1	-0.819	-0.912	67.692	0.021	0.021	0.000	0.000	0.000	0.000
340	A	353	ASP	-1	-0.941	-0.974	69.594	0.016	0.016	0.000	0.000	0.000	0.000
341	A	354	ALA	0	-0.023	-0.004	69.777	0.000	0.000	0.000	0.000	0.000	0.000
342	A	355	LYS	1	0.758	0.878	68.752	-0.020	-0.020	0.000	0.000	0.000	0.000
343	A	356	ASP	-1	-0.813	-0.900	72.344	0.016	0.016	0.000	0.000	0.000	0.000
344	A	357	ALA	0	0.023	-0.004	73.686	0.001	0.001	0.000	0.000	0.000	0.000
345	A	358	ALA	0	-0.040	-0.017	75.413	0.001	0.001	0.000	0.000	0.000	0.000
346	A	359	TRP	0	-0.052	-0.018	68.773	0.000	0.000	0.000	0.000	0.000	0.000
347	A	360	LEU	0	0.061	0.039	68.812	0.000	0.000	0.000	0.000	0.000	0.000
348	A	361	ASN	0	-0.020	-0.008	72.027	0.001	0.001	0.000	0.000	0.000	0.000
349	A	362	GLY	0	0.020	0.029	75.135	0.000	0.000	0.000	0.000	0.000	0.000
350	A	363	TRP	0	0.053	0.015	67.813	0.001	0.001	0.000	0.000	0.000	0.000
351	A	364	THR	0	-0.024	-0.026	69.820	0.001	0.001	0.000	0.000	0.000	0.000
352	A	365	SER	0	-0.094	-0.052	71.896	0.001	0.001	0.000	0.000	0.000	0.000
353	A	366	TYR	0	0.045	0.015	72.932	0.000	0.000	0.000	0.000	0.000	0.000
354	A	367	ASN	0	0.014	-0.007	67.770	0.001	0.001	0.000	0.000	0.000	0.000
355	A	368	LYS	1	0.894	0.944	71.132	-0.023	-0.023	0.000	0.000	0.000	0.000
356	A	369	VAL	0	0.058	0.032	73.464	0.000	0.000	0.000	0.000	0.000	0.000
357	A	370	ALA	0	-0.021	-0.012	71.115	0.000	0.000	0.000	0.000	0.000	0.000
358	A	371	ARG	1	0.909	0.949	66.697	-0.031	-0.031	0.000	0.000	0.000	0.000
359	A	372	GLU	-1	-0.965	-0.974	71.618	0.024	0.024	0.000	0.000	0.000	0.000
360	A	373	ILE	0	-0.038	-0.020	74.212	0.000	0.000	0.000	0.000	0.000	0.000
361	A	374	VAL	0	0.000	0.001	68.174	0.000	0.000	0.000	0.000	0.000	0.000
362	A	375	LEU	0	-0.047	-0.032	70.046	0.001	0.001	0.000	0.000	0.000	0.000
363	A	376	ALA	0	-0.041	0.004	72.702	0.000	0.000	0.000	0.000	0.000	0.000
364	A	377	GLU	-1	-0.884	-0.947	72.918	0.027	0.027	0.000	0.000	0.000	0.000
365	A	378	MET	0	-0.011	0.004	67.868	0.000	0.000	0.000	0.000	0.000	0.000
366	A	379	ALA	0	-0.016	0.003	71.417	0.001	0.001	0.000	0.000	0.000	0.000
367	A	380	ASN	0	-0.073	-0.038	73.453	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	381	THR	0	0.051	0.025	72.167	0.001	0.001	0.000	0.000	0.000	0.000
369	A	382	THR	0	-0.028	-0.019	74.204	0.001	0.001	0.000	0.000	0.000	0.000
370	A	383	ILE	0	0.017	-0.004	70.921	0.000	0.000	0.000	0.000	0.000	0.000
371	A	384	LEU	0	-0.012	0.013	69.431	0.001	0.001	0.000	0.000	0.000	0.000
372	A	385	GLU	-1	-0.904	-0.979	66.528	0.039	0.039	0.000	0.000	0.000	0.000
373	A	386	GLU	-1	-0.884	-0.927	61.909	0.041	0.041	0.000	0.000	0.000	0.000
374	A	387	GLY	0	0.077	0.022	62.980	0.001	0.001	0.000	0.000	0.000	0.000
375	A	388	LYS	1	0.772	0.877	64.838	-0.035	-0.035	0.000	0.000	0.000	0.000
376	A	389	ILE	0	0.034	0.011	60.154	0.001	0.001	0.000	0.000	0.000	0.000
377	A	390	VAL	0	-0.021	-0.006	60.140	0.002	0.002	0.000	0.000	0.000	0.000
378	A	391	ALA	0	-0.023	-0.007	61.896	0.001	0.001	0.000	0.000	0.000	0.000
379	A	392	GLU	-1	-0.765	-0.852	63.738	0.039	0.039	0.000	0.000	0.000	0.000
380	A	393	LEU	0	0.031	0.019	56.173	0.001	0.001	0.000	0.000	0.000	0.000
381	A	394	ARG	1	0.870	0.952	59.852	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	395	ARG	1	0.743	0.843	61.182	-0.041	-0.041	0.000	0.000	0.000	0.000
383	A	396	LEU	0	0.006	-0.004	60.678	0.001	0.001	0.000	0.000	0.000	0.000
384	A	397	LEU	0	-0.035	0.000	54.723	0.002	0.002	0.000	0.000	0.000	0.000
385	A	398	PRO	0	0.023	0.008	55.020	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	399	ASP	-1	-0.872	-0.940	56.593	0.050	0.050	0.000	0.000	0.000	0.000
387	A	400	LYS	1	0.887	0.937	48.373	-0.069	-0.069	0.000	0.000	0.000	0.000
388	A	401	ALA	0	0.015	0.017	51.329	0.002	0.002	0.000	0.000	0.000	0.000
389	A	402	GLY	0	-0.017	-0.007	48.907	0.000	0.000	0.000	0.000	0.000	0.000
390	A	403	LEU	0	0.015	-0.001	49.996	0.000	0.000	0.000	0.000	0.000	0.000
391	A	404	PHE	0	0.002	-0.008	44.573	0.000	0.000	0.000	0.000	0.000	0.000
392	A	405	ILE	0	0.007	0.006	49.442	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	406	GLY	0	0.022	0.015	50.536	0.001	0.001	0.000	0.000	0.000	0.000
394	A	407	ASN	0	-0.031	-0.029	48.487	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	408	SER	0	0.019	0.020	52.407	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	409	MET	0	0.053	0.016	55.426	0.000	0.000	0.000	0.000	0.000	0.000
397	A	410	PRO	0	0.074	0.048	55.409	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	411	ILE	0	-0.028	-0.010	52.764	0.000	0.000	0.000	0.000	0.000	0.000
399	A	412	ARG	1	0.837	0.917	56.046	-0.040	-0.040	0.000	0.000	0.000	0.000
400	A	413	ASP	-1	-0.788	-0.908	59.765	0.036	0.036	0.000	0.000	0.000	0.000
401	A	414	VAL	0	-0.017	-0.008	56.113	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	415	ASP	-1	-0.797	-0.909	59.296	0.035	0.035	0.000	0.000	0.000	0.000
403	A	416	THR	0	-0.056	-0.006	60.707	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	417	TYR	0	0.039	0.013	63.313	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	418	PHE	0	-0.029	-0.009	57.880	0.001	0.001	0.000	0.000	0.000	0.000
406	A	419	SER	0	-0.001	0.006	61.625	0.000	0.000	0.000	0.000	0.000	0.000
407	A	420	GLN	0	-0.051	-0.045	61.194	0.000	0.000	0.000	0.000	0.000	0.000
408	A	421	ILE	0	-0.080	-0.040	59.505	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	422	ASP	-1	-0.899	-0.941	60.479	0.041	0.041	0.000	0.000	0.000	0.000
410	A	423	LYS	1	0.814	0.915	58.132	-0.047	-0.047	0.000	0.000	0.000	0.000
411	A	424	LYS	1	0.751	0.863	53.230	-0.049	-0.049	0.000	0.000	0.000	0.000
412	A	425	ILE	0	0.025	0.016	52.983	0.003	0.003	0.000	0.000	0.000	0.000
413	A	426	LYS	1	0.827	0.917	48.220	-0.058	-0.058	0.000	0.000	0.000	0.000
414	A	427	MET	0	-0.010	0.006	50.416	0.002	0.002	0.000	0.000	0.000	0.000
415	A	428	LEU	0	-0.021	-0.016	44.779	0.000	0.000	0.000	0.000	0.000	0.000
416	A	429	ALA	0	0.077	0.033	47.563	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	430	ASN	0	-0.020	-0.008	42.986	0.002	0.002	0.000	0.000	0.000	0.000
418	A	431	ARG	1	0.883	0.933	45.784	-0.050	-0.050	0.000	0.000	0.000	0.000
419	A	432	GLY	0	-0.005	0.005	44.671	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	433	ALA	0	0.004	-0.009	43.303	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	434	ASN	0	-0.114	-0.053	45.351	-0.002	-0.002	0.000	0.000	0.000	0.000
422	A	435	GLY	0	0.068	0.037	46.316	0.003	0.003	0.000	0.000	0.000	0.000
423	A	436	ILE	0	-0.029	-0.017	47.368	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	437	ASP	-1	-0.826	-0.911	43.166	0.068	0.068	0.000	0.000	0.000	0.000
425	A	438	GLY	0	0.064	0.008	42.198	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	439	VAL	0	-0.011	-0.007	42.852	0.004	0.004	0.000	0.000	0.000	0.000
427	A	440	VAL	0	0.000	0.017	44.525	0.000	0.000	0.000	0.000	0.000	0.000
428	A	441	SER	0	0.019	-0.016	39.352	0.002	0.002	0.000	0.000	0.000	0.000
429	A	442	SER	0	-0.038	-0.023	40.572	0.004	0.004	0.000	0.000	0.000	0.000
430	A	443	ALA	0	-0.001	0.003	42.044	0.001	0.001	0.000	0.000	0.000	0.000
431	A	444	LEU	0	0.003	-0.001	40.732	0.002	0.002	0.000	0.000	0.000	0.000
432	A	445	GLY	0	0.031	0.030	38.699	0.005	0.005	0.000	0.000	0.000	0.000
433	A	446	ALA	0	-0.003	-0.008	39.479	0.003	0.003	0.000	0.000	0.000	0.000
434	A	447	SER	0	-0.064	-0.038	42.027	0.000	0.000	0.000	0.000	0.000	0.000
435	A	448	VAL	0	-0.027	-0.001	36.402	0.002	0.002	0.000	0.000	0.000	0.000
436	A	449	VAL	0	-0.091	-0.039	38.882	0.003	0.003	0.000	0.000	0.000	0.000
437	A	450	PHE	0	-0.053	-0.029	41.392	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	451	GLN	0	-0.014	-0.023	44.043	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	452	PRO	0	0.001	0.007	47.346	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	453	MET	0	-0.048	-0.010	45.723	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	454	PHE	0	0.064	0.027	48.751	0.001	0.001	0.000	0.000	0.000	0.000
442	A	455	LEU	0	-0.014	-0.014	47.520	0.001	0.001	0.000	0.000	0.000	0.000
443	A	456	LEU	0	0.028	0.040	50.884	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	457	ILE	0	-0.038	-0.034	49.471	0.000	0.000	0.000	0.000	0.000	0.000
445	A	458	GLY	0	0.057	0.040	53.521	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	459	ASP	-1	-0.764	-0.894	53.580	0.051	0.051	0.000	0.000	0.000	0.000
447	A	460	LEU	0	0.001	-0.007	53.198	0.003	0.003	0.000	0.000	0.000	0.000
448	A	461	SER	0	-0.086	-0.060	49.924	0.001	0.001	0.000	0.000	0.000	0.000
449	A	462	PHE	0	-0.009	-0.008	48.798	0.004	0.004	0.000	0.000	0.000	0.000
450	A	463	TYR	0	0.001	-0.010	48.849	0.003	0.003	0.000	0.000	0.000	0.000
451	A	464	HIS	0	-0.009	-0.002	44.463	0.006	0.006	0.000	0.000	0.000	0.000
452	A	465	ASP	-1	-0.791	-0.894	42.460	0.092	0.092	0.000	0.000	0.000	0.000
453	A	466	MET	0	-0.009	0.024	44.303	0.005	0.005	0.000	0.000	0.000	0.000
454	A	467	ASN	0	-0.050	-0.049	39.849	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	468	GLY	0	0.072	0.043	40.368	0.006	0.006	0.000	0.000	0.000	0.000
456	A	469	LEU	0	-0.019	-0.015	41.057	0.005	0.005	0.000	0.000	0.000	0.000
457	A	470	LEU	0	-0.012	-0.004	37.765	0.003	0.003	0.000	0.000	0.000	0.000
458	A	471	MET	0	-0.050	-0.013	33.996	0.010	0.010	0.000	0.000	0.000	0.000
459	A	472	ALA	0	0.044	0.019	38.850	0.004	0.004	0.000	0.000	0.000	0.000
460	A	473	LYS	1	0.799	0.893	41.890	-0.100	-0.100	0.000	0.000	0.000	0.000
461	A	474	LYS	1	0.758	0.878	34.855	-0.151	-0.151	0.000	0.000	0.000	0.000
462	A	475	TYR	0	-0.033	-0.027	31.821	0.008	0.008	0.000	0.000	0.000	0.000
463	A	476	LYS	1	0.905	0.964	38.364	-0.134	-0.134	0.000	0.000	0.000	0.000
464	A	477	MET	0	-0.043	0.006	37.098	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	478	ASN	0	-0.008	-0.002	42.401	-0.004	-0.004	0.000	0.000	0.000	0.000
466	A	479	LEU	0	-0.002	-0.004	45.295	0.001	0.001	0.000	0.000	0.000	0.000
467	A	480	THR	0	0.020	0.021	47.759	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	481	ILE	0	-0.035	-0.024	47.902	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	482	VAL	0	0.021	0.009	52.092	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	483	ILE	0	-0.015	-0.017	52.907	0.000	0.000	0.000	0.000	0.000	0.000
471	A	484	VAL	0	0.019	0.016	56.005	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	485	ASN	0	-0.064	-0.066	58.092	0.000	0.000	0.000	0.000	0.000	0.000
473	A	486	ASN	0	-0.055	-0.045	59.678	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	487	ASP	-1	-0.955	-0.955	60.642	0.039	0.039	0.000	0.000	0.000	0.000
475	A	513	GLU	-1	-0.950	-0.980	59.969	0.043	0.043	0.000	0.000	0.000	0.000
476	A	514	LEU	0	-0.080	-0.038	54.028	0.001	0.001	0.000	0.000	0.000	0.000
477	A	515	ASP	-1	-0.804	-0.890	57.499	0.052	0.052	0.000	0.000	0.000	0.000
478	A	516	PHE	0	0.026	-0.005	52.988	0.003	0.003	0.000	0.000	0.000	0.000
479	A	517	ARG	1	0.807	0.904	54.023	-0.050	-0.050	0.000	0.000	0.000	0.000
480	A	518	PHE	0	-0.040	-0.026	54.151	0.002	0.002	0.000	0.000	0.000	0.000
481	A	519	ALA	0	0.009	0.005	50.203	0.003	0.003	0.000	0.000	0.000	0.000
482	A	520	ALA	0	0.006	-0.004	49.686	0.004	0.004	0.000	0.000	0.000	0.000
483	A	521	ALA	0	0.017	0.013	50.266	0.003	0.003	0.000	0.000	0.000	0.000
484	A	522	PHE	0	-0.046	-0.010	44.020	0.004	0.004	0.000	0.000	0.000	0.000
485	A	523	TYR	0	-0.025	-0.026	43.083	0.008	0.008	0.000	0.000	0.000	0.000
486	A	524	ASP	-1	-0.876	-0.921	45.555	0.102	0.102	0.000	0.000	0.000	0.000
487	A	525	ALA	0	-0.013	0.001	48.448	0.000	0.000	0.000	0.000	0.000	0.000
488	A	526	ASP	-1	-0.826	-0.906	50.387	0.069	0.069	0.000	0.000	0.000	0.000
489	A	527	TYR	0	-0.083	-0.080	53.877	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	528	HIS	0	-0.026	-0.020	55.976	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	529	GLU	-1	-0.801	-0.884	59.186	0.048	0.048	0.000	0.000	0.000	0.000
492	A	530	ALA	0	0.014	0.010	61.787	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	531	LYS	1	0.822	0.893	63.866	-0.044	-0.044	0.000	0.000	0.000	0.000
494	A	532	SER	0	-0.032	-0.042	67.108	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	533	VAL	0	0.052	0.010	66.936	0.001	0.001	0.000	0.000	0.000	0.000
496	A	534	ASP	-1	-0.901	-0.943	66.925	0.039	0.039	0.000	0.000	0.000	0.000
497	A	535	GLU	-1	-0.798	-0.869	65.318	0.044	0.044	0.000	0.000	0.000	0.000
498	A	536	LEU	0	-0.021	-0.012	60.727	0.002	0.002	0.000	0.000	0.000	0.000
499	A	537	GLU	-1	-0.847	-0.913	62.184	0.044	0.044	0.000	0.000	0.000	0.000
500	A	538	GLU	-1	-0.940	-0.964	62.518	0.047	0.047	0.000	0.000	0.000	0.000
501	A	539	ALA	0	-0.015	-0.007	59.544	0.002	0.002	0.000	0.000	0.000	0.000
502	A	540	ILE	0	-0.026	-0.019	57.121	0.003	0.003	0.000	0.000	0.000	0.000
503	A	541	ASP	-1	-0.942	-0.954	57.781	0.054	0.054	0.000	0.000	0.000	0.000
504	A	542	LYS	1	0.816	0.891	54.543	-0.066	-0.066	0.000	0.000	0.000	0.000
505	A	543	ALA	0	-0.048	-0.021	54.224	0.003	0.003	0.000	0.000	0.000	0.000
506	A	544	SER	0	-0.074	-0.047	53.680	0.003	0.003	0.000	0.000	0.000	0.000
507	A	545	TYR	0	-0.037	-0.001	54.478	0.001	0.001	0.000	0.000	0.000	0.000
508	A	546	HIS	0	-0.119	-0.071	52.088	0.002	0.002	0.000	0.000	0.000	0.000
509	A	547	LYS	1	0.897	0.942	46.694	-0.089	-0.089	0.000	0.000	0.000	0.000
510	A	548	GLY	0	0.029	0.011	46.611	0.003	0.003	0.000	0.000	0.000	0.000
511	A	549	LEU	0	0.004	0.011	46.064	-0.001	-0.001	0.000	0.000	0.000	0.000
512	A	550	ASP	-1	-0.716	-0.828	48.558	0.070	0.070	0.000	0.000	0.000	0.000
513	A	551	ILE	0	-0.067	-0.041	51.343	0.001	0.001	0.000	0.000	0.000	0.000
514	A	552	ILE	0	0.032	0.018	53.557	-0.002	-0.002	0.000	0.000	0.000	0.000
515	A	553	GLU	-1	-0.810	-0.893	56.780	0.053	0.053	0.000	0.000	0.000	0.000
516	A	554	VAL	0	0.009	0.012	58.636	-0.001	-0.001	0.000	0.000	0.000	0.000
517	A	555	LYS	1	0.835	0.929	60.891	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)