FMO DATABASE

FMODB ID: G59Q1

Calculation Name: 3N0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3N0F

Chain ID: A

ChEMBL ID:

UniProt ID: Q9AR86

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	539
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11905839.492238
FMO2-HF: Nuclear repulsion	11689377.394478
FMO2-HF: Total energy	-216462.09776
FMO2-MP2: Total energy	-217100.663182

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:57:SER)

Summations of interaction energy for fragment #1(A:57: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.
-21.831	-19.83	6.574	-4.864	-3.711	-0.042

Interaction energy analysis for fragmet #1(A:57:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.019

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	59	ASP	-1	-0.850	-0.938	1.899	-21.093	-19.192	6.575	-4.845	-3.631	-0.042
4	A	60	TYR	0	-0.092	-0.058	4.664	0.997	1.097	-0.001	-0.019	-0.080	0.000
5	A	61	GLU	-1	-0.916	-0.939	7.643	-0.540	-0.540	0.000	0.000	0.000	0.000
6	A	62	PRO	0	-0.029	0.001	9.507	-0.076	-0.076	0.000	0.000	0.000	0.000
7	A	63	ASN	0	-0.031	-0.025	13.121	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	64	SER	0	-0.021	-0.019	14.962	0.085	0.085	0.000	0.000	0.000	0.000
9	A	65	TRP	0	0.012	-0.022	15.485	0.097	0.097	0.000	0.000	0.000	0.000
10	A	66	ASP	-1	-0.762	-0.856	15.461	-1.004	-1.004	0.000	0.000	0.000	0.000
11	A	67	TYR	0	-0.029	-0.059	18.896	0.072	0.072	0.000	0.000	0.000	0.000
12	A	68	ASP	-1	-0.820	-0.916	19.300	-0.464	-0.464	0.000	0.000	0.000	0.000
13	A	69	PHE	0	-0.027	0.013	19.232	0.025	0.025	0.000	0.000	0.000	0.000
14	A	70	LEU	0	-0.015	-0.012	21.250	0.054	0.054	0.000	0.000	0.000	0.000
15	A	71	LEU	0	-0.041	-0.019	24.053	0.034	0.034	0.000	0.000	0.000	0.000
16	A	72	SER	0	-0.037	-0.015	23.632	0.011	0.011	0.000	0.000	0.000	0.000
17	A	73	SER	0	-0.049	-0.041	26.061	0.016	0.016	0.000	0.000	0.000	0.000
18	A	74	ASP	-1	-0.787	-0.876	29.676	-0.207	-0.207	0.000	0.000	0.000	0.000
19	A	75	THR	0	-0.037	-0.033	30.828	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	76	ASP	-1	-0.926	-0.941	33.034	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	77	GLU	-1	-0.923	-0.964	33.566	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	78	SER	0	-0.133	-0.083	34.648	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	79	ILE	0	-0.061	-0.042	29.812	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	80	GLU	-1	-0.771	-0.874	27.388	-0.321	-0.321	0.000	0.000	0.000	0.000
25	A	81	VAL	0	-0.002	0.000	29.146	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	82	TYR	0	-0.040	-0.029	30.338	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	83	LYS	1	0.823	0.920	24.218	0.329	0.329	0.000	0.000	0.000	0.000
28	A	84	ASP	-1	-0.790	-0.894	25.388	-0.414	-0.414	0.000	0.000	0.000	0.000
29	A	85	LYS	1	0.770	0.884	26.425	0.246	0.246	0.000	0.000	0.000	0.000
30	A	86	ALA	0	0.010	-0.001	25.695	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.815	0.888	21.167	0.433	0.433	0.000	0.000	0.000	0.000
32	A	88	LYS	1	0.927	0.975	22.741	0.280	0.280	0.000	0.000	0.000	0.000
33	A	89	LEU	0	-0.049	-0.024	24.975	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	90	GLU	-1	-0.803	-0.897	19.966	-0.714	-0.714	0.000	0.000	0.000	0.000
35	A	91	ALA	0	-0.002	-0.004	20.491	-0.046	-0.046	0.000	0.000	0.000	0.000
36	A	92	GLU	-1	-0.897	-0.933	21.510	-0.372	-0.372	0.000	0.000	0.000	0.000
37	A	93	VAL	0	0.019	0.000	22.923	0.008	0.008	0.000	0.000	0.000	0.000
38	A	94	ARG	1	0.904	0.961	14.903	1.034	1.034	0.000	0.000	0.000	0.000
39	A	95	ARG	1	0.706	0.831	19.870	0.366	0.366	0.000	0.000	0.000	0.000
40	A	96	GLU	-1	-0.803	-0.893	21.743	-0.393	-0.393	0.000	0.000	0.000	0.000
41	A	97	ILE	0	-0.010	0.007	18.944	0.017	0.017	0.000	0.000	0.000	0.000
42	A	98	ASN	0	-0.071	-0.059	16.082	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	99	ASN	0	-0.008	-0.003	19.252	0.023	0.023	0.000	0.000	0.000	0.000
44	A	100	GLU	-1	-0.856	-0.927	17.823	-0.585	-0.585	0.000	0.000	0.000	0.000
45	A	101	LYS	1	0.860	0.938	21.542	0.379	0.379	0.000	0.000	0.000	0.000
46	A	102	ALA	0	-0.001	0.015	24.909	0.028	0.028	0.000	0.000	0.000	0.000
47	A	103	GLU	-1	-0.896	-0.950	26.344	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	104	PHE	0	0.057	0.016	22.250	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	105	LEU	0	0.000	0.012	26.992	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	106	THR	0	0.047	0.011	29.471	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	107	LEU	0	-0.001	0.007	22.028	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	108	LEU	0	0.012	0.007	24.244	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	109	GLU	-1	-0.780	-0.872	26.391	-0.246	-0.246	0.000	0.000	0.000	0.000
54	A	110	LEU	0	-0.025	0.010	24.943	0.002	0.002	0.000	0.000	0.000	0.000
55	A	111	ILE	0	0.017	0.005	21.438	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	112	ASP	-1	-0.791	-0.868	24.692	-0.315	-0.315	0.000	0.000	0.000	0.000
57	A	113	ASN	0	-0.042	-0.036	27.584	0.017	0.017	0.000	0.000	0.000	0.000
58	A	114	VAL	0	0.009	0.003	22.784	0.004	0.004	0.000	0.000	0.000	0.000
59	A	115	GLN	0	-0.030	-0.015	23.016	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	116	ARG	1	0.834	0.922	26.085	0.252	0.252	0.000	0.000	0.000	0.000
61	A	117	LEU	0	0.010	-0.002	29.044	0.014	0.014	0.000	0.000	0.000	0.000
62	A	118	GLY	0	0.024	0.007	27.925	0.000	0.000	0.000	0.000	0.000	0.000
63	A	119	LEU	0	-0.005	0.001	24.311	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	120	GLY	0	-0.006	-0.007	22.295	-0.049	-0.049	0.000	0.000	0.000	0.000
65	A	121	TYR	0	-0.081	-0.074	19.852	-0.063	-0.063	0.000	0.000	0.000	0.000
66	A	122	ARG	1	0.789	0.907	18.311	0.533	0.533	0.000	0.000	0.000	0.000
67	A	123	PHE	0	0.024	0.001	17.377	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	124	GLU	-1	-0.785	-0.875	14.591	-0.962	-0.962	0.000	0.000	0.000	0.000
69	A	125	SER	0	0.045	0.012	11.146	0.113	0.113	0.000	0.000	0.000	0.000
70	A	126	ASP	-1	-0.773	-0.875	13.193	-1.249	-1.249	0.000	0.000	0.000	0.000
71	A	127	ILE	0	-0.001	-0.003	15.459	0.084	0.084	0.000	0.000	0.000	0.000
72	A	128	ARG	1	0.879	0.938	11.873	1.033	1.033	0.000	0.000	0.000	0.000
73	A	129	ARG	1	0.867	0.926	11.081	1.540	1.540	0.000	0.000	0.000	0.000
74	A	130	ALA	0	-0.011	-0.010	14.616	0.089	0.089	0.000	0.000	0.000	0.000
75	A	131	LEU	0	-0.026	-0.021	18.343	0.073	0.073	0.000	0.000	0.000	0.000
76	A	132	ASP	-1	-0.880	-0.940	15.030	-0.524	-0.524	0.000	0.000	0.000	0.000
77	A	133	ARG	1	0.823	0.921	17.245	0.656	0.656	0.000	0.000	0.000	0.000
78	A	134	PHE	0	-0.013	0.019	18.587	0.065	0.065	0.000	0.000	0.000	0.000
79	A	135	VAL	0	0.004	0.002	20.138	0.047	0.047	0.000	0.000	0.000	0.000
80	A	136	SER	0	-0.015	-0.012	17.326	0.049	0.049	0.000	0.000	0.000	0.000
81	A	137	SER	0	-0.079	-0.057	20.164	0.044	0.044	0.000	0.000	0.000	0.000
82	A	138	GLY	0	0.004	0.002	22.630	0.026	0.026	0.000	0.000	0.000	0.000
83	A	139	GLY	0	-0.007	-0.003	24.828	0.015	0.015	0.000	0.000	0.000	0.000
84	A	140	PHE	0	0.008	-0.010	25.056	0.013	0.013	0.000	0.000	0.000	0.000
85	A	141	ASP	-1	-0.807	-0.880	26.918	-0.123	-0.123	0.000	0.000	0.000	0.000
86	A	142	GLY	0	0.043	0.022	29.279	0.013	0.013	0.000	0.000	0.000	0.000
87	A	143	VAL	0	0.001	0.011	29.340	0.008	0.008	0.000	0.000	0.000	0.000
88	A	144	THR	0	-0.041	-0.029	30.448	0.012	0.012	0.000	0.000	0.000	0.000
89	A	145	LYS	1	0.756	0.873	32.444	0.137	0.137	0.000	0.000	0.000	0.000
90	A	146	THR	0	-0.062	-0.037	34.075	0.004	0.004	0.000	0.000	0.000	0.000
91	A	147	SER	0	-0.002	-0.005	34.990	0.001	0.001	0.000	0.000	0.000	0.000
92	A	148	LEU	0	0.076	0.061	34.919	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	149	HIS	0	0.028	0.027	33.212	0.001	0.001	0.000	0.000	0.000	0.000
94	A	150	ALA	0	0.005	0.009	31.423	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	151	THR	0	0.007	0.009	30.444	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	152	ALA	0	0.004	0.003	30.620	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	153	LEU	0	-0.031	-0.012	28.539	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	154	SER	0	-0.012	-0.029	26.401	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	155	PHE	0	0.017	0.003	25.804	-0.024	-0.024	0.000	0.000	0.000	0.000
100	A	156	ARG	1	0.832	0.883	26.534	0.265	0.265	0.000	0.000	0.000	0.000
101	A	157	LEU	0	-0.014	-0.011	23.617	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	158	LEU	0	0.015	-0.005	21.044	-0.045	-0.045	0.000	0.000	0.000	0.000
103	A	159	ARG	1	0.771	0.840	21.607	0.174	0.174	0.000	0.000	0.000	0.000
104	A	160	GLN	0	-0.012	0.002	22.944	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	161	HIS	1	0.716	0.837	17.938	0.576	0.576	0.000	0.000	0.000	0.000
106	A	162	GLY	0	-0.007	0.000	17.876	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	163	PHE	0	-0.053	-0.016	15.963	0.013	0.013	0.000	0.000	0.000	0.000
108	A	164	GLU	-1	-0.955	-0.974	20.157	-0.132	-0.132	0.000	0.000	0.000	0.000
109	A	165	VAL	0	-0.019	-0.004	22.935	0.000	0.000	0.000	0.000	0.000	0.000
110	A	166	SER	0	0.038	0.021	26.291	0.009	0.009	0.000	0.000	0.000	0.000
111	A	167	GLN	0	0.039	0.007	29.901	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	168	GLU	-1	-0.822	-0.916	33.291	-0.100	-0.100	0.000	0.000	0.000	0.000
113	A	169	ALA	0	-0.052	0.003	30.742	0.004	0.004	0.000	0.000	0.000	0.000
114	A	170	PHE	0	0.000	-0.018	32.427	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	171	SER	0	-0.037	-0.034	36.079	0.007	0.007	0.000	0.000	0.000	0.000
116	A	172	GLY	0	-0.011	-0.002	37.604	0.006	0.006	0.000	0.000	0.000	0.000
117	A	173	PHE	0	-0.022	-0.009	35.772	0.001	0.001	0.000	0.000	0.000	0.000
118	A	174	LYS	1	0.834	0.908	41.087	0.095	0.095	0.000	0.000	0.000	0.000
119	A	175	ASP	-1	-0.794	-0.886	43.876	-0.071	-0.071	0.000	0.000	0.000	0.000
120	A	176	GLN	0	-0.018	-0.022	47.064	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	177	ASN	0	-0.095	-0.047	49.570	0.006	0.006	0.000	0.000	0.000	0.000
122	A	178	GLY	0	0.018	0.023	45.728	0.000	0.000	0.000	0.000	0.000	0.000
123	A	179	ASN	0	-0.055	-0.031	45.178	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	180	PHE	0	0.011	0.003	39.276	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	181	LEU	0	0.008	0.007	44.443	0.004	0.004	0.000	0.000	0.000	0.000
126	A	182	GLU	-1	-0.785	-0.899	46.330	-0.095	-0.095	0.000	0.000	0.000	0.000
127	A	183	ASN	0	-0.086	-0.056	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	184	LEU	0	-0.006	-0.002	41.963	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	185	LYS	1	0.770	0.872	44.218	0.088	0.088	0.000	0.000	0.000	0.000
130	A	186	GLU	-1	-0.938	-0.954	46.580	-0.100	-0.100	0.000	0.000	0.000	0.000
131	A	187	ASP	-1	-0.859	-0.928	40.162	-0.158	-0.158	0.000	0.000	0.000	0.000
132	A	188	THR	0	0.055	0.008	42.048	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	189	LYS	1	0.818	0.899	34.548	0.209	0.209	0.000	0.000	0.000	0.000
134	A	190	ALA	0	0.001	-0.001	37.439	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	191	ILE	0	-0.010	0.011	37.912	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	192	LEU	0	0.004	0.000	37.848	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	193	SER	0	-0.024	-0.035	33.744	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	194	LEU	0	0.007	-0.002	34.184	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	195	TYR	0	-0.014	-0.019	36.022	0.003	0.003	0.000	0.000	0.000	0.000
140	A	196	GLU	-1	-0.800	-0.895	32.921	-0.211	-0.211	0.000	0.000	0.000	0.000
141	A	197	ALA	0	-0.061	-0.030	31.442	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	198	SER	0	-0.033	-0.021	32.208	0.001	0.001	0.000	0.000	0.000	0.000
143	A	199	PHE	0	0.016	0.010	33.531	0.009	0.009	0.000	0.000	0.000	0.000
144	A	200	LEU	0	-0.035	-0.005	26.732	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	201	ALA	0	0.011	0.017	29.830	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	202	LEU	0	0.010	0.001	27.865	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	203	GLU	-1	-0.824	-0.912	32.029	-0.087	-0.087	0.000	0.000	0.000	0.000
148	A	204	GLY	0	0.011	0.004	34.591	0.005	0.005	0.000	0.000	0.000	0.000
149	A	205	GLU	-1	-0.758	-0.843	31.505	-0.154	-0.154	0.000	0.000	0.000	0.000
150	A	206	ASN	0	0.008	-0.019	35.910	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	207	ILE	0	-0.002	0.014	37.334	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	208	LEU	0	-0.010	-0.002	32.647	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	209	ASP	-1	-0.824	-0.899	37.050	-0.120	-0.120	0.000	0.000	0.000	0.000
154	A	210	GLU	-1	-0.831	-0.905	39.868	-0.090	-0.090	0.000	0.000	0.000	0.000
155	A	211	ALA	0	0.003	0.000	38.394	0.001	0.001	0.000	0.000	0.000	0.000
156	A	212	ARG	1	0.837	0.924	36.351	0.139	0.139	0.000	0.000	0.000	0.000
157	A	213	VAL	0	0.004	0.001	40.639	0.001	0.001	0.000	0.000	0.000	0.000
158	A	214	PHE	0	-0.010	-0.002	42.527	0.001	0.001	0.000	0.000	0.000	0.000
159	A	215	ALA	0	0.031	0.013	40.989	0.001	0.001	0.000	0.000	0.000	0.000
160	A	216	ILE	0	-0.014	-0.020	42.284	0.000	0.000	0.000	0.000	0.000	0.000
161	A	217	SER	0	-0.057	-0.027	44.857	0.003	0.003	0.000	0.000	0.000	0.000
162	A	218	HIS	0	0.078	0.022	44.642	0.005	0.005	0.000	0.000	0.000	0.000
163	A	219	LEU	0	-0.042	-0.030	41.302	0.000	0.000	0.000	0.000	0.000	0.000
164	A	220	LYS	1	0.922	0.972	45.928	0.114	0.114	0.000	0.000	0.000	0.000
165	A	221	GLU	-1	-0.856	-0.895	49.192	-0.090	-0.090	0.000	0.000	0.000	0.000
166	A	222	LEU	0	-0.022	-0.005	46.432	0.002	0.002	0.000	0.000	0.000	0.000
167	A	223	SER	0	-0.014	-0.026	50.611	0.002	0.002	0.000	0.000	0.000	0.000
168	A	224	GLU	-1	-0.813	-0.904	49.947	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	225	GLU	-1	-0.931	-0.964	51.025	-0.091	-0.091	0.000	0.000	0.000	0.000
170	A	226	LYS	1	0.835	0.906	51.508	0.096	0.096	0.000	0.000	0.000	0.000
171	A	227	ILE	0	-0.027	-0.002	45.832	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	228	GLY	0	0.014	0.022	46.900	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	229	LYS	1	0.843	0.908	47.161	0.119	0.119	0.000	0.000	0.000	0.000
174	A	230	GLU	-1	-0.795	-0.883	40.292	-0.183	-0.183	0.000	0.000	0.000	0.000
175	A	231	LEU	0	0.031	0.010	41.301	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	232	ALA	0	0.036	0.015	43.651	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	233	GLU	-1	-0.896	-0.948	43.649	-0.144	-0.144	0.000	0.000	0.000	0.000
178	A	234	GLN	0	0.010	0.007	37.394	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	235	VAL	0	0.014	0.003	40.499	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	236	ASN	0	-0.046	-0.038	42.666	0.003	0.003	0.000	0.000	0.000	0.000
181	A	237	HIS	1	0.821	0.900	36.033	0.199	0.199	0.000	0.000	0.000	0.000
182	A	238	ALA	0	0.061	0.029	38.343	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	239	LEU	0	-0.079	-0.033	39.315	0.003	0.003	0.000	0.000	0.000	0.000
184	A	240	GLU	-1	-0.859	-0.892	40.239	-0.169	-0.169	0.000	0.000	0.000	0.000
185	A	241	LEU	0	-0.020	-0.022	37.144	0.002	0.002	0.000	0.000	0.000	0.000
186	A	242	PRO	0	0.018	0.030	34.978	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	243	LEU	0	0.007	-0.023	30.199	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	244	HIS	0	-0.085	-0.036	27.364	-0.023	-0.023	0.000	0.000	0.000	0.000
189	A	245	ARG	1	0.820	0.888	31.111	0.155	0.155	0.000	0.000	0.000	0.000
190	A	246	ARG	1	0.828	0.921	33.265	0.208	0.208	0.000	0.000	0.000	0.000
191	A	247	THR	0	0.022	-0.001	31.035	-0.018	-0.018	0.000	0.000	0.000	0.000
192	A	248	GLN	0	0.009	0.002	25.769	0.028	0.028	0.000	0.000	0.000	0.000
193	A	249	ARG	1	0.895	0.957	27.805	0.339	0.339	0.000	0.000	0.000	0.000
194	A	250	LEU	0	0.062	0.017	31.607	0.009	0.009	0.000	0.000	0.000	0.000
195	A	251	GLU	-1	-0.804	-0.871	31.551	-0.224	-0.224	0.000	0.000	0.000	0.000
196	A	252	ALA	0	0.014	0.025	30.540	0.005	0.005	0.000	0.000	0.000	0.000
197	A	253	VAL	0	0.011	0.006	32.486	0.005	0.005	0.000	0.000	0.000	0.000
198	A	254	TRP	0	0.004	0.009	35.982	0.004	0.004	0.000	0.000	0.000	0.000
199	A	255	SER	0	0.013	-0.010	33.267	0.007	0.007	0.000	0.000	0.000	0.000
200	A	256	ILE	0	-0.033	-0.017	31.766	0.002	0.002	0.000	0.000	0.000	0.000
201	A	257	GLU	-1	-0.831	-0.911	35.502	-0.167	-0.167	0.000	0.000	0.000	0.000
202	A	258	ALA	0	-0.026	0.004	37.809	0.010	0.010	0.000	0.000	0.000	0.000
203	A	259	TYR	0	0.009	-0.003	33.224	0.001	0.001	0.000	0.000	0.000	0.000
204	A	260	ARG	1	0.728	0.829	37.198	0.199	0.199	0.000	0.000	0.000	0.000
205	A	261	LYS	1	0.807	0.893	39.036	0.176	0.176	0.000	0.000	0.000	0.000
206	A	262	LYS	1	0.776	0.904	37.279	0.200	0.200	0.000	0.000	0.000	0.000
207	A	263	GLU	-1	-0.915	-0.960	40.042	-0.161	-0.161	0.000	0.000	0.000	0.000
208	A	264	ASP	-1	-0.948	-0.978	38.253	-0.199	-0.199	0.000	0.000	0.000	0.000
209	A	265	ALA	0	0.009	0.014	35.898	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	266	ASN	0	-0.008	-0.018	29.255	0.006	0.006	0.000	0.000	0.000	0.000
211	A	267	GLN	0	0.015	-0.014	32.949	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	268	VAL	0	0.005	0.015	28.286	0.000	0.000	0.000	0.000	0.000	0.000
213	A	269	LEU	0	0.005	-0.004	26.750	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	270	LEU	0	0.005	0.009	29.616	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	271	GLU	-1	-0.795	-0.898	31.979	-0.258	-0.258	0.000	0.000	0.000	0.000
216	A	272	LEU	0	0.000	-0.004	24.710	0.003	0.003	0.000	0.000	0.000	0.000
217	A	273	ALA	0	0.025	0.014	28.678	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	274	ILE	0	-0.013	-0.002	30.073	0.003	0.003	0.000	0.000	0.000	0.000
219	A	275	LEU	0	-0.045	-0.008	27.816	0.007	0.007	0.000	0.000	0.000	0.000
220	A	276	ASP	-1	-0.712	-0.824	24.967	-0.477	-0.477	0.000	0.000	0.000	0.000
221	A	277	TYR	0	-0.045	-0.044	28.083	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	278	ASN	0	0.021	-0.003	30.845	0.009	0.009	0.000	0.000	0.000	0.000
223	A	279	MET	0	-0.023	0.022	24.370	0.008	0.008	0.000	0.000	0.000	0.000
224	A	280	ILE	0	0.000	0.007	25.317	0.010	0.010	0.000	0.000	0.000	0.000
225	A	281	GLN	0	-0.023	-0.022	29.032	0.015	0.015	0.000	0.000	0.000	0.000
226	A	282	SER	0	-0.053	-0.044	30.736	0.015	0.015	0.000	0.000	0.000	0.000
227	A	283	VAL	0	-0.037	-0.018	27.045	0.013	0.013	0.000	0.000	0.000	0.000
228	A	284	TYR	0	0.008	-0.019	28.564	0.022	0.022	0.000	0.000	0.000	0.000
229	A	285	GLN	0	-0.028	-0.016	32.703	0.017	0.017	0.000	0.000	0.000	0.000
230	A	286	ARG	1	0.905	0.977	29.113	0.272	0.272	0.000	0.000	0.000	0.000
231	A	287	ASP	-1	-0.723	-0.834	30.189	-0.247	-0.247	0.000	0.000	0.000	0.000
232	A	288	LEU	0	0.056	0.033	33.238	0.015	0.015	0.000	0.000	0.000	0.000
233	A	289	ARG	1	0.873	0.933	36.578	0.190	0.190	0.000	0.000	0.000	0.000
234	A	290	GLU	-1	-0.848	-0.911	33.452	-0.150	-0.150	0.000	0.000	0.000	0.000
235	A	291	THR	0	-0.002	-0.024	34.975	0.016	0.016	0.000	0.000	0.000	0.000
236	A	292	SER	0	0.038	0.002	37.701	0.012	0.012	0.000	0.000	0.000	0.000
237	A	293	ARG	1	0.755	0.866	37.273	0.147	0.147	0.000	0.000	0.000	0.000
238	A	294	TRP	0	0.006	-0.001	38.945	0.003	0.003	0.000	0.000	0.000	0.000
239	A	295	TRP	0	0.029	-0.002	40.941	0.006	0.006	0.000	0.000	0.000	0.000
240	A	296	ARG	1	0.902	0.928	42.913	0.115	0.115	0.000	0.000	0.000	0.000
241	A	297	ARG	1	0.870	0.948	42.672	0.095	0.095	0.000	0.000	0.000	0.000
242	A	298	VAL	0	0.032	0.022	42.788	0.005	0.005	0.000	0.000	0.000	0.000
243	A	299	GLY	0	-0.010	0.002	45.913	0.004	0.004	0.000	0.000	0.000	0.000
244	A	300	LEU	0	0.032	0.027	46.226	0.003	0.003	0.000	0.000	0.000	0.000
245	A	301	ALA	0	0.091	0.037	48.376	0.003	0.003	0.000	0.000	0.000	0.000
246	A	302	THR	0	-0.117	-0.070	50.139	0.003	0.003	0.000	0.000	0.000	0.000
247	A	303	LYS	1	0.895	0.935	52.386	0.064	0.064	0.000	0.000	0.000	0.000
248	A	304	LEU	0	0.002	0.029	50.663	0.003	0.003	0.000	0.000	0.000	0.000
249	A	305	HIS	0	-0.056	-0.033	54.159	0.000	0.000	0.000	0.000	0.000	0.000
250	A	306	PHE	0	0.015	0.012	53.378	0.000	0.000	0.000	0.000	0.000	0.000
251	A	307	ALA	0	-0.008	0.014	50.760	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	308	ARG	1	0.733	0.833	47.529	0.084	0.084	0.000	0.000	0.000	0.000
253	A	309	ASP	-1	-0.825	-0.916	45.765	-0.106	-0.106	0.000	0.000	0.000	0.000
254	A	310	ARG	1	0.925	0.964	43.926	0.102	0.102	0.000	0.000	0.000	0.000
255	A	311	LEU	0	-0.008	0.031	39.829	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	312	ILE	0	-0.011	-0.015	40.119	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	313	GLU	-1	-0.832	-0.935	39.858	-0.130	-0.130	0.000	0.000	0.000	0.000
258	A	314	SER	0	-0.004	-0.005	38.833	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	315	PHE	0	-0.022	-0.021	32.504	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	316	TYR	0	0.005	-0.003	35.107	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	317	TRP	0	-0.020	-0.021	35.498	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	318	ALA	0	0.008	-0.001	32.512	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	319	VAL	0	-0.056	-0.033	31.010	-0.017	-0.017	0.000	0.000	0.000	0.000
264	A	320	GLY	0	-0.014	-0.005	30.490	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	321	VAL	0	-0.022	-0.011	28.803	-0.014	-0.014	0.000	0.000	0.000	0.000
266	A	322	ALA	0	0.004	-0.007	26.160	-0.022	-0.022	0.000	0.000	0.000	0.000
267	A	323	PHE	0	0.040	0.039	23.632	0.004	0.004	0.000	0.000	0.000	0.000
268	A	324	GLU	-1	-0.840	-0.911	21.406	-0.458	-0.458	0.000	0.000	0.000	0.000
269	A	325	PRO	0	0.028	0.027	22.651	0.029	0.029	0.000	0.000	0.000	0.000
270	A	326	GLN	0	0.062	0.020	19.113	0.033	0.033	0.000	0.000	0.000	0.000
271	A	327	TYR	0	-0.024	-0.004	19.684	0.000	0.000	0.000	0.000	0.000	0.000
272	A	328	SER	0	0.027	-0.029	24.326	0.021	0.021	0.000	0.000	0.000	0.000
273	A	329	ASP	-1	-0.912	-0.935	25.449	-0.230	-0.230	0.000	0.000	0.000	0.000
274	A	330	CYS	0	-0.039	-0.006	25.887	0.030	0.030	0.000	0.000	0.000	0.000
275	A	331	ARG	1	0.749	0.861	26.458	0.330	0.330	0.000	0.000	0.000	0.000
276	A	332	ASN	0	-0.006	-0.011	30.146	0.030	0.030	0.000	0.000	0.000	0.000
277	A	333	SER	0	-0.035	-0.007	30.467	0.021	0.021	0.000	0.000	0.000	0.000
278	A	334	VAL	0	0.052	0.014	30.944	0.014	0.014	0.000	0.000	0.000	0.000
279	A	335	ALA	0	-0.011	0.014	33.550	0.012	0.012	0.000	0.000	0.000	0.000
280	A	336	LYS	1	0.904	0.966	35.417	0.147	0.147	0.000	0.000	0.000	0.000
281	A	337	MET	0	-0.004	0.006	35.530	0.009	0.009	0.000	0.000	0.000	0.000
282	A	338	PHE	0	0.040	0.022	37.555	0.008	0.008	0.000	0.000	0.000	0.000
283	A	339	SER	0	0.000	-0.005	39.435	0.006	0.006	0.000	0.000	0.000	0.000
284	A	340	PHE	0	-0.018	-0.023	40.676	0.006	0.006	0.000	0.000	0.000	0.000
285	A	341	VAL	0	-0.010	-0.007	40.309	0.006	0.006	0.000	0.000	0.000	0.000
286	A	342	THR	0	-0.038	-0.015	43.180	0.004	0.004	0.000	0.000	0.000	0.000
287	A	343	ILE	0	-0.005	-0.001	45.450	0.004	0.004	0.000	0.000	0.000	0.000
288	A	344	ILE	0	-0.027	-0.020	44.368	0.005	0.005	0.000	0.000	0.000	0.000
289	A	345	ASP	-1	-0.805	-0.887	46.513	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	346	ASP	-1	-0.773	-0.866	48.452	-0.075	-0.075	0.000	0.000	0.000	0.000
291	A	347	ILE	0	-0.065	-0.042	50.181	0.004	0.004	0.000	0.000	0.000	0.000
292	A	348	TYR	0	-0.044	-0.053	49.700	0.003	0.003	0.000	0.000	0.000	0.000
293	A	349	ASP	-1	-0.925	-0.945	51.866	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	350	VAL	0	-0.059	-0.034	53.719	0.002	0.002	0.000	0.000	0.000	0.000
295	A	351	TYR	0	-0.089	-0.030	55.703	0.002	0.002	0.000	0.000	0.000	0.000
296	A	352	GLY	0	-0.004	0.011	56.125	0.002	0.002	0.000	0.000	0.000	0.000
297	A	353	THR	0	-0.046	-0.065	57.397	0.001	0.001	0.000	0.000	0.000	0.000
298	A	354	LEU	0	0.017	-0.011	57.118	0.000	0.000	0.000	0.000	0.000	0.000
299	A	355	ASP	-1	-0.898	-0.941	57.391	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	356	GLU	-1	-0.779	-0.843	56.938	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	357	LEU	0	-0.016	0.007	53.117	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	358	GLU	-1	-0.797	-0.866	52.834	-0.037	-0.037	0.000	0.000	0.000	0.000
303	A	359	LEU	0	-0.019	-0.009	53.341	0.000	0.000	0.000	0.000	0.000	0.000
304	A	360	PHE	0	0.006	-0.013	47.177	0.000	0.000	0.000	0.000	0.000	0.000
305	A	361	THR	0	-0.007	-0.014	48.302	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	362	ASP	-1	-0.794	-0.847	48.611	-0.028	-0.028	0.000	0.000	0.000	0.000
307	A	363	ALA	0	0.024	0.009	49.664	0.001	0.001	0.000	0.000	0.000	0.000
308	A	364	VAL	0	-0.051	-0.031	43.854	0.000	0.000	0.000	0.000	0.000	0.000
309	A	365	GLU	-1	-0.931	-0.964	44.817	-0.036	-0.036	0.000	0.000	0.000	0.000
310	A	366	ARG	1	0.731	0.823	45.623	0.027	0.027	0.000	0.000	0.000	0.000
311	A	367	TRP	0	-0.038	-0.005	40.693	0.001	0.001	0.000	0.000	0.000	0.000
312	A	368	ASP	-1	-0.795	-0.880	44.979	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	369	VAL	0	0.007	0.006	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	370	ASN	0	-0.128	-0.087	48.621	0.000	0.000	0.000	0.000	0.000	0.000
315	A	371	ALA	0	0.013	0.006	51.773	0.000	0.000	0.000	0.000	0.000	0.000
316	A	372	ILE	0	0.021	0.018	49.825	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	373	ASN	0	-0.094	-0.062	52.862	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	374	ASP	-1	-0.907	-0.952	56.118	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	375	LEU	0	-0.008	0.016	51.446	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	376	PRO	0	0.034	0.015	56.159	0.001	0.001	0.000	0.000	0.000	0.000
321	A	377	ASP	-1	-0.850	-0.937	56.303	-0.040	-0.040	0.000	0.000	0.000	0.000
322	A	378	TYR	0	-0.029	-0.050	54.604	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	379	MET	0	0.022	0.028	52.550	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	380	LYS	1	0.815	0.928	51.562	0.034	0.034	0.000	0.000	0.000	0.000
325	A	381	LEU	0	-0.035	-0.014	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	382	CYS	0	-0.004	-0.017	47.749	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	383	PHE	0	0.019	0.019	46.895	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	384	LEU	0	-0.003	0.000	46.328	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	385	ALA	0	-0.022	-0.009	45.399	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	386	LEU	0	0.003	0.010	41.400	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	387	TYR	0	-0.052	-0.048	41.567	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	388	ASN	0	-0.004	-0.009	41.151	0.002	0.002	0.000	0.000	0.000	0.000
333	A	389	THR	0	0.025	0.011	37.873	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	390	ILE	0	-0.026	-0.013	36.481	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	391	ASN	0	0.028	0.020	36.077	0.000	0.000	0.000	0.000	0.000	0.000
336	A	392	GLU	-1	-0.920	-0.963	35.741	-0.078	-0.078	0.000	0.000	0.000	0.000
337	A	393	ILE	0	0.012	0.014	31.416	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	394	ALA	0	-0.010	-0.002	31.421	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	395	TYR	0	-0.011	-0.003	31.833	0.003	0.003	0.000	0.000	0.000	0.000
340	A	396	ASP	-1	-0.820	-0.905	29.450	-0.121	-0.121	0.000	0.000	0.000	0.000
341	A	397	ASN	0	0.003	-0.012	26.903	-0.015	-0.015	0.000	0.000	0.000	0.000
342	A	398	LEU	0	-0.038	-0.002	27.178	0.005	0.005	0.000	0.000	0.000	0.000
343	A	399	LYS	1	0.697	0.823	27.461	0.147	0.147	0.000	0.000	0.000	0.000
344	A	400	ASP	-1	-0.855	-0.918	23.928	-0.158	-0.158	0.000	0.000	0.000	0.000
345	A	401	LYS	1	0.782	0.885	22.266	0.174	0.174	0.000	0.000	0.000	0.000
346	A	402	GLY	0	-0.023	0.008	24.092	0.018	0.018	0.000	0.000	0.000	0.000
347	A	403	GLU	-1	-0.917	-0.960	26.394	0.007	0.007	0.000	0.000	0.000	0.000
348	A	404	ASN	0	-0.021	-0.017	28.268	-0.020	-0.020	0.000	0.000	0.000	0.000
349	A	405	ILE	0	0.004	-0.005	28.201	0.005	0.005	0.000	0.000	0.000	0.000
350	A	406	LEU	0	0.051	0.035	31.403	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	407	PRO	0	-0.003	0.006	34.332	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	408	TYR	0	-0.027	-0.019	31.792	0.002	0.002	0.000	0.000	0.000	0.000
353	A	409	LEU	0	-0.008	0.006	31.713	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	410	THR	0	0.004	-0.015	35.295	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	411	LYS	1	0.835	0.907	37.777	0.049	0.049	0.000	0.000	0.000	0.000
356	A	412	ALA	0	0.018	0.013	36.106	0.000	0.000	0.000	0.000	0.000	0.000
357	A	413	TRP	0	0.045	0.005	38.053	0.000	0.000	0.000	0.000	0.000	0.000
358	A	414	ALA	0	0.053	0.032	40.953	0.001	0.001	0.000	0.000	0.000	0.000
359	A	415	ASP	-1	-0.769	-0.841	40.220	-0.053	-0.053	0.000	0.000	0.000	0.000
360	A	416	LEU	0	-0.038	-0.002	40.804	0.000	0.000	0.000	0.000	0.000	0.000
361	A	417	CYS	0	-0.032	-0.013	43.145	0.000	0.000	0.000	0.000	0.000	0.000
362	A	418	ASN	0	-0.028	-0.034	46.058	0.004	0.004	0.000	0.000	0.000	0.000
363	A	419	ALA	0	-0.033	-0.002	44.619	0.001	0.001	0.000	0.000	0.000	0.000
364	A	420	PHE	0	0.070	0.020	44.872	0.001	0.001	0.000	0.000	0.000	0.000
365	A	421	LEU	0	-0.026	-0.002	48.784	0.002	0.002	0.000	0.000	0.000	0.000
366	A	422	GLN	0	-0.033	-0.013	49.968	0.005	0.005	0.000	0.000	0.000	0.000
367	A	423	GLU	-1	-0.766	-0.855	48.098	-0.069	-0.069	0.000	0.000	0.000	0.000
368	A	424	ALA	0	0.064	0.039	52.272	0.002	0.002	0.000	0.000	0.000	0.000
369	A	425	LYS	1	0.806	0.878	54.320	0.040	0.040	0.000	0.000	0.000	0.000
370	A	426	TRP	0	-0.008	-0.014	50.235	0.002	0.002	0.000	0.000	0.000	0.000
371	A	427	LEU	0	0.047	0.036	56.250	0.002	0.002	0.000	0.000	0.000	0.000
372	A	428	TYR	0	-0.002	0.001	58.069	0.002	0.002	0.000	0.000	0.000	0.000
373	A	429	ASN	0	-0.120	-0.074	59.518	0.003	0.003	0.000	0.000	0.000	0.000
374	A	430	LYS	1	0.916	0.955	61.206	0.040	0.040	0.000	0.000	0.000	0.000
375	A	431	SER	0	-0.036	-0.006	57.989	0.001	0.001	0.000	0.000	0.000	0.000
376	A	432	THR	0	-0.028	-0.020	58.071	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	433	PRO	0	0.040	0.039	53.477	0.002	0.002	0.000	0.000	0.000	0.000
378	A	434	THR	0	-0.039	-0.041	52.515	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	435	PHE	0	0.054	-0.005	46.183	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	436	ASP	-1	-0.879	-0.948	47.961	-0.058	-0.058	0.000	0.000	0.000	0.000
381	A	437	ASP	-1	-0.860	-0.897	47.674	-0.045	-0.045	0.000	0.000	0.000	0.000
382	A	438	TYR	0	-0.043	-0.034	48.732	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	439	PHE	0	0.039	0.011	41.731	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	440	GLY	0	-0.022	-0.008	44.090	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	441	ASN	0	-0.106	-0.063	43.892	0.001	0.001	0.000	0.000	0.000	0.000
386	A	442	ALA	0	0.054	0.033	44.706	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	443	TRP	0	0.023	0.004	37.395	-0.008	-0.008	0.000	0.000	0.000	0.000
388	A	444	LYS	1	0.854	0.955	39.559	0.061	0.061	0.000	0.000	0.000	0.000
389	A	445	SER	0	0.026	-0.014	41.490	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	446	SER	0	-0.017	0.001	40.081	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	447	SER	0	0.007	0.003	39.486	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	448	GLY	0	0.033	0.014	36.357	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	449	PRO	0	0.009	0.003	34.387	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	450	LEU	0	0.017	0.017	33.903	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	451	GLN	0	0.007	-0.009	33.970	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	452	LEU	0	0.025	0.011	29.312	-0.013	-0.013	0.000	0.000	0.000	0.000
397	A	453	ILE	0	-0.026	-0.009	29.332	-0.011	-0.011	0.000	0.000	0.000	0.000
398	A	454	PHE	0	0.001	-0.024	29.669	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	455	ALA	0	0.018	0.013	27.901	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	456	TYR	0	-0.019	-0.043	22.976	-0.015	-0.015	0.000	0.000	0.000	0.000
401	A	457	PHE	0	0.008	-0.015	24.312	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	458	ALA	0	-0.023	-0.006	25.026	0.002	0.002	0.000	0.000	0.000	0.000
403	A	459	VAL	0	-0.009	0.000	21.296	-0.022	-0.022	0.000	0.000	0.000	0.000
404	A	460	VAL	0	-0.049	-0.017	19.348	-0.053	-0.053	0.000	0.000	0.000	0.000
405	A	461	GLN	0	0.038	0.025	14.781	0.088	0.088	0.000	0.000	0.000	0.000
406	A	462	ASN	0	-0.056	-0.045	15.863	-0.010	-0.010	0.000	0.000	0.000	0.000
407	A	463	ILE	0	0.026	0.021	19.006	0.008	0.008	0.000	0.000	0.000	0.000
408	A	464	LYS	1	0.904	0.948	18.802	0.158	0.158	0.000	0.000	0.000	0.000
409	A	465	LYS	1	0.935	0.942	23.309	-0.019	-0.019	0.000	0.000	0.000	0.000
410	A	466	GLU	-1	-0.879	-0.950	25.041	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	467	GLU	-1	-0.761	-0.833	21.734	-0.165	-0.165	0.000	0.000	0.000	0.000
412	A	468	ILE	0	0.028	0.022	26.249	-0.005	-0.005	0.000	0.000	0.000	0.000
413	A	469	GLU	-1	-0.823	-0.896	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	470	ASN	0	-0.075	-0.046	28.447	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	471	LEU	0	-0.008	0.002	27.343	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	472	GLN	0	0.010	0.005	31.359	0.005	0.005	0.000	0.000	0.000	0.000
417	A	473	LYS	1	0.816	0.902	32.799	0.026	0.026	0.000	0.000	0.000	0.000
418	A	474	TYR	0	-0.066	-0.071	34.634	0.000	0.000	0.000	0.000	0.000	0.000
419	A	475	HIS	0	0.035	0.020	28.016	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	476	ASP	-1	-0.768	-0.891	31.689	-0.101	-0.101	0.000	0.000	0.000	0.000
421	A	477	ILE	0	-0.085	-0.029	25.151	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	478	ILE	0	0.004	-0.005	29.423	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	479	SER	0	-0.024	0.009	32.162	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	480	ARG	1	0.885	0.937	30.267	0.117	0.117	0.000	0.000	0.000	0.000
425	A	481	PRO	0	0.053	0.011	31.222	0.002	0.002	0.000	0.000	0.000	0.000
426	A	482	SER	0	-0.035	-0.027	34.146	0.000	0.000	0.000	0.000	0.000	0.000
427	A	483	HIS	0	-0.064	-0.035	37.041	0.008	0.008	0.000	0.000	0.000	0.000
428	A	484	ILE	0	0.017	0.008	34.857	0.004	0.004	0.000	0.000	0.000	0.000
429	A	485	PHE	0	0.024	0.023	37.539	0.001	0.001	0.000	0.000	0.000	0.000
430	A	486	ARG	1	0.802	0.885	39.316	0.087	0.087	0.000	0.000	0.000	0.000
431	A	487	LEU	0	-0.010	-0.009	41.476	0.004	0.004	0.000	0.000	0.000	0.000
432	A	488	CYS	0	-0.040	-0.028	40.399	0.001	0.001	0.000	0.000	0.000	0.000
433	A	489	ASN	0	-0.035	-0.026	43.018	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	490	ASP	-1	-0.704	-0.810	44.893	-0.082	-0.082	0.000	0.000	0.000	0.000
435	A	491	LEU	0	-0.009	-0.010	44.509	0.004	0.004	0.000	0.000	0.000	0.000
436	A	492	ALA	0	-0.038	-0.008	46.350	0.002	0.002	0.000	0.000	0.000	0.000
437	A	493	SER	0	-0.046	-0.032	48.314	0.001	0.001	0.000	0.000	0.000	0.000
438	A	494	ALA	0	0.039	0.011	50.927	0.004	0.004	0.000	0.000	0.000	0.000
439	A	495	SER	0	0.019	-0.012	52.760	0.002	0.002	0.000	0.000	0.000	0.000
440	A	496	ALA	0	-0.070	-0.028	55.098	0.003	0.003	0.000	0.000	0.000	0.000
441	A	497	GLU	-1	-0.787	-0.871	52.682	-0.073	-0.073	0.000	0.000	0.000	0.000
442	A	498	ILE	0	0.023	0.008	54.697	0.004	0.004	0.000	0.000	0.000	0.000
443	A	499	ALA	0	-0.069	-0.031	58.438	0.003	0.003	0.000	0.000	0.000	0.000
444	A	500	ARG	1	0.712	0.838	55.862	0.067	0.067	0.000	0.000	0.000	0.000
445	A	501	GLY	0	-0.033	-0.013	61.408	0.002	0.002	0.000	0.000	0.000	0.000
446	A	502	GLU	-1	-0.845	-0.890	57.188	-0.057	-0.057	0.000	0.000	0.000	0.000
447	A	503	THR	0	-0.018	-0.021	57.402	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	504	ALA	0	0.011	0.023	54.054	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	505	ASN	0	-0.021	-0.009	50.972	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	506	SER	0	-0.022	-0.061	47.650	0.003	0.003	0.000	0.000	0.000	0.000
451	A	507	VAL	0	0.015	0.010	49.430	0.002	0.002	0.000	0.000	0.000	0.000
452	A	508	SER	0	0.017	-0.005	51.453	0.004	0.004	0.000	0.000	0.000	0.000
453	A	509	CYS	0	-0.051	-0.006	51.999	0.004	0.004	0.000	0.000	0.000	0.000
454	A	510	TYR	0	0.026	0.019	48.664	0.004	0.004	0.000	0.000	0.000	0.000
455	A	511	MET	0	-0.037	0.007	52.619	0.002	0.002	0.000	0.000	0.000	0.000
456	A	512	ARG	1	0.845	0.908	55.803	0.051	0.051	0.000	0.000	0.000	0.000
457	A	513	THR	0	-0.063	-0.036	53.149	0.003	0.003	0.000	0.000	0.000	0.000
458	A	514	LYS	1	0.860	0.932	50.463	0.057	0.057	0.000	0.000	0.000	0.000
459	A	515	GLY	0	-0.037	0.008	55.921	0.001	0.001	0.000	0.000	0.000	0.000
460	A	516	ILE	0	-0.056	-0.025	53.553	0.001	0.001	0.000	0.000	0.000	0.000
461	A	517	SER	0	-0.009	-0.035	58.141	0.000	0.000	0.000	0.000	0.000	0.000
462	A	518	GLU	-1	-0.753	-0.883	54.720	-0.072	-0.072	0.000	0.000	0.000	0.000
463	A	519	GLU	-1	-0.845	-0.894	53.850	-0.067	-0.067	0.000	0.000	0.000	0.000
464	A	520	LEU	0	0.049	0.030	52.774	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	521	ALA	0	-0.012	-0.003	52.019	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	522	THR	0	-0.014	-0.016	49.260	-0.004	-0.004	0.000	0.000	0.000	0.000
467	A	523	GLU	-1	-0.941	-0.976	48.154	-0.081	-0.081	0.000	0.000	0.000	0.000
468	A	524	SER	0	-0.034	-0.023	47.187	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	525	VAL	0	0.013	-0.001	45.098	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	526	MET	0	-0.003	0.002	43.706	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	527	ASN	0	-0.019	-0.012	42.407	-0.002	-0.002	0.000	0.000	0.000	0.000
472	A	528	LEU	0	0.009	0.018	41.764	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	529	ILE	0	0.027	0.024	38.721	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	530	ASP	-1	-0.796	-0.892	37.903	-0.141	-0.141	0.000	0.000	0.000	0.000
475	A	531	GLU	-1	-0.860	-0.929	37.017	-0.107	-0.107	0.000	0.000	0.000	0.000
476	A	532	THR	0	-0.048	-0.035	35.501	0.000	0.000	0.000	0.000	0.000	0.000
477	A	533	TRP	0	0.018	-0.013	30.399	-0.008	-0.008	0.000	0.000	0.000	0.000
478	A	534	LYS	1	0.774	0.889	32.222	0.101	0.101	0.000	0.000	0.000	0.000
479	A	535	LYS	1	0.779	0.887	31.769	0.094	0.094	0.000	0.000	0.000	0.000
480	A	536	MET	0	-0.018	-0.001	29.532	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	537	ASN	0	-0.003	-0.008	27.891	-0.030	-0.030	0.000	0.000	0.000	0.000
482	A	538	LYS	1	0.869	0.925	26.531	0.083	0.083	0.000	0.000	0.000	0.000
483	A	539	GLU	-1	-0.818	-0.877	25.803	-0.144	-0.144	0.000	0.000	0.000	0.000
484	A	540	LYS	1	0.875	0.928	20.806	0.384	0.384	0.000	0.000	0.000	0.000
485	A	541	LEU	0	0.019	0.018	21.750	-0.036	-0.036	0.000	0.000	0.000	0.000
486	A	542	GLY	0	-0.047	-0.032	21.145	-0.024	-0.024	0.000	0.000	0.000	0.000
487	A	543	GLY	0	-0.002	0.003	22.085	0.008	0.008	0.000	0.000	0.000	0.000
488	A	544	SER	0	-0.040	-0.033	22.639	0.019	0.019	0.000	0.000	0.000	0.000
489	A	545	LEU	0	-0.047	-0.008	21.651	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	546	PHE	0	0.007	0.001	21.236	0.000	0.000	0.000	0.000	0.000	0.000
491	A	547	ALA	0	0.012	0.006	17.714	-0.023	-0.023	0.000	0.000	0.000	0.000
492	A	548	LYS	1	0.901	0.919	17.812	0.303	0.303	0.000	0.000	0.000	0.000
493	A	549	PRO	0	0.014	0.011	16.834	0.021	0.021	0.000	0.000	0.000	0.000
494	A	550	PHE	0	0.045	0.036	19.886	0.020	0.020	0.000	0.000	0.000	0.000
495	A	551	VAL	0	0.021	0.013	22.427	0.023	0.023	0.000	0.000	0.000	0.000
496	A	552	GLU	-1	-0.772	-0.857	22.454	-0.338	-0.338	0.000	0.000	0.000	0.000
497	A	553	THR	0	-0.023	-0.015	23.623	0.012	0.012	0.000	0.000	0.000	0.000
498	A	554	ALA	0	0.001	-0.001	26.058	0.019	0.019	0.000	0.000	0.000	0.000
499	A	555	ILE	0	-0.001	-0.012	25.915	0.016	0.016	0.000	0.000	0.000	0.000
500	A	556	ASN	0	-0.028	-0.012	26.056	0.014	0.014	0.000	0.000	0.000	0.000
501	A	557	LEU	0	0.018	0.032	29.806	0.009	0.009	0.000	0.000	0.000	0.000
502	A	558	ALA	0	0.008	0.025	32.529	0.012	0.012	0.000	0.000	0.000	0.000
503	A	559	ARG	1	0.732	0.840	26.257	0.302	0.302	0.000	0.000	0.000	0.000
504	A	560	GLN	0	0.054	0.033	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	561	SER	0	-0.027	-0.029	35.366	0.012	0.012	0.000	0.000	0.000	0.000
506	A	562	HIS	0	0.045	0.015	35.701	0.005	0.005	0.000	0.000	0.000	0.000
507	A	563	CYS	0	-0.090	-0.011	36.091	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	564	THR	0	-0.005	-0.010	38.723	0.001	0.001	0.000	0.000	0.000	0.000
509	A	565	TYR	0	-0.061	-0.013	40.696	0.008	0.008	0.000	0.000	0.000	0.000
510	A	566	HIS	0	-0.004	0.010	43.134	0.002	0.002	0.000	0.000	0.000	0.000
511	A	567	ASN	0	-0.001	-0.012	45.199	0.005	0.005	0.000	0.000	0.000	0.000
512	A	568	GLY	0	0.023	0.013	47.588	0.005	0.005	0.000	0.000	0.000	0.000
513	A	569	ASP	-1	-0.832	-0.890	45.395	-0.141	-0.141	0.000	0.000	0.000	0.000
514	A	570	ALA	0	-0.001	-0.009	47.624	0.006	0.006	0.000	0.000	0.000	0.000
515	A	571	HIS	0	-0.046	-0.028	49.621	0.000	0.000	0.000	0.000	0.000	0.000
516	A	572	THR	0	-0.085	-0.055	48.445	0.003	0.003	0.000	0.000	0.000	0.000
517	A	573	SER	0	0.017	0.017	50.773	0.000	0.000	0.000	0.000	0.000	0.000
518	A	574	PRO	0	0.117	0.051	48.805	-0.005	-0.005	0.000	0.000	0.000	0.000
519	A	575	ASP	-1	-0.778	-0.866	48.167	-0.106	-0.106	0.000	0.000	0.000	0.000
520	A	576	GLU	-1	-0.874	-0.937	49.035	-0.118	-0.118	0.000	0.000	0.000	0.000
521	A	577	LEU	0	0.028	0.012	43.983	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	578	THR	0	0.002	-0.006	43.923	-0.009	-0.009	0.000	0.000	0.000	0.000
523	A	579	ARG	1	0.800	0.880	43.847	0.100	0.100	0.000	0.000	0.000	0.000
524	A	580	LYS	1	0.860	0.923	44.259	0.116	0.116	0.000	0.000	0.000	0.000
525	A	581	ARG	1	0.850	0.934	40.191	0.154	0.154	0.000	0.000	0.000	0.000
526	A	582	VAL	0	0.029	0.018	39.742	-0.010	-0.010	0.000	0.000	0.000	0.000
527	A	583	LEU	0	-0.019	-0.011	39.883	-0.007	-0.007	0.000	0.000	0.000	0.000
528	A	584	SER	0	-0.001	0.003	39.356	-0.009	-0.009	0.000	0.000	0.000	0.000
529	A	585	VAL	0	-0.007	0.013	34.356	-0.015	-0.015	0.000	0.000	0.000	0.000
530	A	586	ILE	0	-0.033	-0.017	35.378	-0.012	-0.012	0.000	0.000	0.000	0.000
531	A	587	THR	0	-0.050	-0.025	37.636	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	588	GLU	-1	-0.907	-0.957	40.314	-0.146	-0.146	0.000	0.000	0.000	0.000
533	A	589	PRO	0	-0.024	0.007	37.090	-0.008	-0.008	0.000	0.000	0.000	0.000
534	A	590	ILE	0	-0.007	0.006	34.578	0.010	0.010	0.000	0.000	0.000	0.000
535	A	591	LEU	0	0.034	0.019	37.999	-0.004	-0.004	0.000	0.000	0.000	0.000
536	A	592	PRO	0	0.053	0.019	37.444	-0.010	-0.010	0.000	0.000	0.000	0.000
537	A	593	PHE	0	0.023	0.023	35.601	0.005	0.005	0.000	0.000	0.000	0.000
538	A	594	GLU	-1	-0.831	-0.884	37.719	-0.162	-0.162	0.000	0.000	0.000	0.000
539	A	595	ARG	1	0.897	0.957	38.256	0.203	0.203	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:SER)