FMO DATABASE

FMODB ID: QVRQY

Calculation Name: 3H1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H1T

Chain ID: A

ChEMBL ID:

UniProt ID: Q7MPU7

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	527
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10914386.246732
FMO2-HF: Nuclear repulsion	10703283.359278
FMO2-HF: Total energy	-211102.887454
FMO2-MP2: Total energy	-211724.973029

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:21:SER)

Summations of interaction energy for fragment #1(A:21: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.
-4.468	-1.355	0.042	-1.579	-1.576	-0.001

Interaction energy analysis for fragmet #1(A:21:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.026

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	23	ALA	0	-0.014	0.020	2.871	-2.640	0.419	0.043	-1.571	-1.531	-0.001
4	A	24	LEU	0	-0.045	-0.025	4.585	-1.188	-1.134	-0.001	-0.008	-0.045	0.000
5	A	25	ASN	0	0.016	-0.025	7.341	0.313	0.313	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.832	-0.904	8.465	-0.215	-0.215	0.000	0.000	0.000	0.000
7	A	27	ALA	0	0.046	0.022	11.943	0.051	0.051	0.000	0.000	0.000	0.000
8	A	28	ASP	-1	-0.834	-0.902	10.139	-0.832	-0.832	0.000	0.000	0.000	0.000
9	A	29	THR	0	0.010	-0.011	10.573	0.026	0.026	0.000	0.000	0.000	0.000
10	A	30	CYS	0	-0.012	-0.004	13.028	0.070	0.070	0.000	0.000	0.000	0.000
11	A	31	ARG	1	0.849	0.910	12.368	0.670	0.670	0.000	0.000	0.000	0.000
12	A	32	VAL	0	-0.077	-0.035	13.064	0.024	0.024	0.000	0.000	0.000	0.000
13	A	33	TYR	0	-0.076	-0.032	11.538	0.046	0.046	0.000	0.000	0.000	0.000
14	A	34	VAL	0	-0.008	0.012	16.820	0.035	0.035	0.000	0.000	0.000	0.000
15	A	35	THR	0	0.007	-0.024	19.312	0.018	0.018	0.000	0.000	0.000	0.000
16	A	36	PRO	0	-0.046	-0.019	19.207	0.025	0.025	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.971	0.993	19.256	0.186	0.186	0.000	0.000	0.000	0.000
18	A	38	LEU	0	-0.023	0.012	23.209	0.020	0.020	0.000	0.000	0.000	0.000
19	A	39	LYS	1	0.774	0.860	24.276	0.184	0.184	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.951	-0.978	23.164	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	41	SER	0	-0.063	-0.038	26.691	0.012	0.012	0.000	0.000	0.000	0.000
22	A	42	GLY	0	-0.008	-0.012	29.126	0.009	0.009	0.000	0.000	0.000	0.000
23	A	43	TRP	0	0.012	-0.025	28.572	0.006	0.006	0.000	0.000	0.000	0.000
24	A	44	GLU	-1	-0.838	-0.887	28.260	-0.148	-0.148	0.000	0.000	0.000	0.000
25	A	45	ASN	0	-0.079	-0.022	31.175	0.003	0.003	0.000	0.000	0.000	0.000
26	A	46	ASN	0	0.007	0.006	34.720	0.004	0.004	0.000	0.000	0.000	0.000
27	A	47	PRO	0	-0.018	-0.014	37.451	0.002	0.002	0.000	0.000	0.000	0.000
28	A	48	SER	0	-0.035	-0.030	34.058	0.001	0.001	0.000	0.000	0.000	0.000
29	A	49	ALA	0	-0.024	-0.015	32.236	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	50	ILE	0	0.023	0.022	25.454	0.002	0.002	0.000	0.000	0.000	0.000
31	A	51	THR	0	-0.078	-0.051	27.984	0.004	0.004	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.771	-0.865	21.505	-0.221	-0.221	0.000	0.000	0.000	0.000
33	A	53	GLN	0	-0.051	-0.040	19.615	0.021	0.021	0.000	0.000	0.000	0.000
34	A	54	TYR	0	-0.005	0.012	23.860	0.013	0.013	0.000	0.000	0.000	0.000
35	A	55	THR	0	0.017	0.014	27.215	0.001	0.001	0.000	0.000	0.000	0.000
36	A	56	PHE	0	-0.022	-0.010	28.422	0.003	0.003	0.000	0.000	0.000	0.000
37	A	57	THR	0	-0.057	-0.030	31.737	0.006	0.006	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.796	-0.898	32.375	-0.057	-0.057	0.000	0.000	0.000	0.000
39	A	59	GLY	0	-0.032	-0.011	32.709	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.814	0.913	33.330	0.030	0.030	0.000	0.000	0.000	0.000
41	A	61	VAL	0	0.015	0.009	34.702	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	62	GLN	0	0.014	0.009	31.237	0.004	0.004	0.000	0.000	0.000	0.000
43	A	63	PHE	0	0.041	0.004	36.635	0.000	0.000	0.000	0.000	0.000	0.000
44	A	64	LYS	1	0.858	0.925	31.715	0.022	0.022	0.000	0.000	0.000	0.000
45	A	65	GLY	0	0.026	0.014	36.606	0.001	0.001	0.000	0.000	0.000	0.000
46	A	66	SER	0	-0.014	-0.012	39.607	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	67	LYS	1	0.924	0.972	37.896	0.006	0.006	0.000	0.000	0.000	0.000
48	A	68	VAL	0	0.039	0.017	39.008	0.001	0.001	0.000	0.000	0.000	0.000
49	A	69	GLN	0	-0.013	-0.006	31.117	0.004	0.004	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.849	0.911	33.842	0.046	0.046	0.000	0.000	0.000	0.000
51	A	71	GLY	0	-0.012	-0.009	30.533	0.001	0.001	0.000	0.000	0.000	0.000
52	A	72	GLU	-1	-0.884	-0.937	28.999	-0.054	-0.054	0.000	0.000	0.000	0.000
53	A	73	GLN	0	-0.062	-0.036	27.843	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	74	LYS	1	0.845	0.909	27.659	0.042	0.042	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.885	0.923	23.436	0.115	0.115	0.000	0.000	0.000	0.000
56	A	76	ALA	0	0.023	0.033	24.218	0.002	0.002	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.789	-0.885	19.461	-0.192	-0.192	0.000	0.000	0.000	0.000
58	A	78	TYR	0	-0.019	-0.037	19.536	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	79	LEU	0	-0.047	-0.004	24.518	0.010	0.010	0.000	0.000	0.000	0.000
60	A	80	LEU	0	0.017	0.016	26.408	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	81	LYS	1	0.897	0.933	30.144	0.089	0.089	0.000	0.000	0.000	0.000
62	A	82	TYR	0	0.087	0.060	33.849	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	83	THR	0	0.006	0.003	36.445	0.002	0.002	0.000	0.000	0.000	0.000
64	A	84	ARG	1	0.874	0.938	37.244	0.060	0.060	0.000	0.000	0.000	0.000
65	A	85	ASP	-1	-0.752	-0.856	37.919	-0.060	-0.060	0.000	0.000	0.000	0.000
66	A	86	PHE	0	0.020	-0.001	38.464	0.003	0.003	0.000	0.000	0.000	0.000
67	A	87	PRO	0	0.003	-0.004	34.444	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	88	ILE	0	-0.027	-0.014	33.467	0.004	0.004	0.000	0.000	0.000	0.000
69	A	89	ALA	0	0.031	0.021	29.886	0.003	0.003	0.000	0.000	0.000	0.000
70	A	90	VAL	0	0.000	-0.001	26.487	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	91	VAL	0	-0.028	-0.024	21.624	0.004	0.004	0.000	0.000	0.000	0.000
72	A	92	GLU	-1	-0.818	-0.875	19.959	-0.138	-0.138	0.000	0.000	0.000	0.000
73	A	93	ALA	0	-0.046	-0.047	17.144	0.003	0.003	0.000	0.000	0.000	0.000
74	A	94	LYS	1	0.852	0.931	14.219	0.186	0.186	0.000	0.000	0.000	0.000
75	A	95	PRO	0	0.016	0.012	8.597	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	96	GLU	-1	-0.726	-0.835	8.021	-0.504	-0.504	0.000	0.000	0.000	0.000
77	A	97	ASN	0	-0.082	-0.036	6.852	-0.077	-0.077	0.000	0.000	0.000	0.000
78	A	98	SER	0	-0.039	-0.031	9.046	0.060	0.060	0.000	0.000	0.000	0.000
79	A	99	PRO	0	0.031	0.024	12.341	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	100	VAL	0	0.069	0.036	15.984	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	101	GLY	0	0.007	0.015	18.408	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	102	GLN	0	-0.070	-0.032	14.464	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	103	GLY	0	0.086	0.041	19.189	0.002	0.002	0.000	0.000	0.000	0.000
84	A	104	MET	0	-0.052	-0.005	20.413	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	105	GLN	0	0.022	-0.008	23.729	0.002	0.002	0.000	0.000	0.000	0.000
86	A	106	GLN	0	-0.020	0.005	22.746	0.006	0.006	0.000	0.000	0.000	0.000
87	A	107	ALA	0	0.025	0.010	23.907	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	108	LYS	1	0.805	0.912	25.601	0.044	0.044	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.850	-0.918	27.852	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	110	TYR	0	-0.031	-0.039	22.742	0.004	0.004	0.000	0.000	0.000	0.000
91	A	111	ALA	0	-0.007	-0.003	29.312	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	GLU	-1	-0.854	-0.898	31.460	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	113	ILE	0	-0.048	-0.012	30.943	0.003	0.003	0.000	0.000	0.000	0.000
94	A	114	LEU	0	-0.086	-0.055	30.423	0.002	0.002	0.000	0.000	0.000	0.000
95	A	115	GLY	0	-0.055	-0.032	34.491	0.000	0.000	0.000	0.000	0.000	0.000
96	A	116	LEU	0	-0.031	-0.007	31.512	0.002	0.002	0.000	0.000	0.000	0.000
97	A	117	LYS	1	0.845	0.905	35.127	0.043	0.043	0.000	0.000	0.000	0.000
98	A	118	PHE	0	0.011	0.003	31.560	0.001	0.001	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.000	0.012	27.892	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.057	-0.058	24.398	0.002	0.002	0.000	0.000	0.000	0.000
101	A	121	SER	0	-0.004	-0.017	20.158	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	122	THR	0	-0.017	-0.033	18.047	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	123	ASN	0	-0.017	-0.015	13.313	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	124	GLY	0	0.028	0.000	13.565	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	125	HIS	0	-0.042	-0.023	12.670	0.024	0.024	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.845	-0.923	16.631	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	127	ILE	0	-0.017	-0.006	18.937	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	128	LEU	0	-0.040	-0.012	21.700	0.013	0.013	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.713	-0.818	23.889	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	130	PHE	0	0.043	0.001	27.373	0.007	0.007	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.751	-0.837	29.920	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	132	TYR	0	-0.074	-0.089	31.693	0.002	0.002	0.000	0.000	0.000	0.000
113	A	133	THR	0	-0.101	-0.066	36.042	0.003	0.003	0.000	0.000	0.000	0.000
114	A	134	THR	0	-0.063	-0.054	36.290	0.002	0.002	0.000	0.000	0.000	0.000
115	A	135	GLY	0	-0.027	-0.009	35.780	0.003	0.003	0.000	0.000	0.000	0.000
116	A	136	GLU	-1	-0.918	-0.925	33.592	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.885	-0.956	27.470	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	138	GLN	0	-0.044	-0.021	28.336	0.008	0.008	0.000	0.000	0.000	0.000
119	A	139	LEU	0	0.010	-0.003	22.070	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	140	LEU	0	-0.019	-0.001	24.646	0.003	0.003	0.000	0.000	0.000	0.000
121	A	141	SER	0	-0.029	-0.022	24.110	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	142	ARG	1	0.733	0.838	24.442	0.073	0.073	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.062	0.031	21.641	0.006	0.006	0.000	0.000	0.000	0.000
124	A	144	PRO	0	0.033	0.020	26.779	0.001	0.001	0.000	0.000	0.000	0.000
125	A	145	THR	0	-0.006	0.004	30.063	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	146	PRO	0	0.018	0.004	32.140	0.004	0.004	0.000	0.000	0.000	0.000
127	A	147	ASP	-1	-0.830	-0.907	34.542	-0.052	-0.052	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.739	-0.834	33.219	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.008	0.007	31.235	0.003	0.003	0.000	0.000	0.000	0.000
130	A	150	PHE	0	0.041	0.013	35.812	0.003	0.003	0.000	0.000	0.000	0.000
131	A	151	LYS	1	0.840	0.904	39.069	0.054	0.054	0.000	0.000	0.000	0.000
132	A	152	ARG	1	0.780	0.865	32.055	0.060	0.060	0.000	0.000	0.000	0.000
133	A	153	LEU	0	-0.002	0.001	38.649	0.003	0.003	0.000	0.000	0.000	0.000
134	A	154	CYS	0	-0.040	-0.028	40.380	0.002	0.002	0.000	0.000	0.000	0.000
135	A	155	GLY	0	0.002	0.012	43.282	0.002	0.002	0.000	0.000	0.000	0.000
136	A	156	ASP	-1	-0.862	-0.935	41.504	-0.035	-0.035	0.000	0.000	0.000	0.000
137	A	157	GLU	-1	-0.856	-0.913	42.969	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	158	GLY	0	-0.002	0.015	45.141	0.001	0.001	0.000	0.000	0.000	0.000
139	A	159	ILE	0	-0.088	-0.048	45.710	0.001	0.001	0.000	0.000	0.000	0.000
140	A	160	LYS	1	0.827	0.890	48.305	0.028	0.028	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.872	-0.953	49.053	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	162	GLU	-1	-0.880	-0.937	50.559	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	163	ASP	-1	-0.862	-0.914	50.456	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	164	LEU	0	-0.008	0.005	45.539	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	165	ASP	-1	-0.880	-0.943	47.012	-0.043	-0.043	0.000	0.000	0.000	0.000
146	A	166	THR	0	-0.034	-0.025	48.864	0.000	0.000	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.037	-0.014	43.728	0.000	0.000	0.000	0.000	0.000	0.000
148	A	168	LEU	0	-0.020	-0.012	41.950	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	169	SER	0	-0.052	0.001	44.744	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	170	PRO	0	-0.011	-0.008	44.921	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	171	TYR	0	-0.026	-0.030	40.826	0.002	0.002	0.000	0.000	0.000	0.000
152	A	172	HIS	0	-0.040	-0.018	46.025	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	173	HIS	0	0.024	-0.014	40.730	0.000	0.000	0.000	0.000	0.000	0.000
154	A	174	VAL	0	-0.003	0.011	42.699	0.001	0.001	0.000	0.000	0.000	0.000
155	A	175	SER	0	-0.085	-0.040	45.289	0.002	0.002	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.031	-0.002	47.902	0.002	0.002	0.000	0.000	0.000	0.000
157	A	177	TYR	0	-0.034	-0.013	45.298	0.001	0.001	0.000	0.000	0.000	0.000
158	A	178	SER	0	0.042	0.014	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	179	PRO	0	-0.020	0.012	41.477	0.000	0.000	0.000	0.000	0.000	0.000
160	A	180	ARG	1	0.917	0.963	38.500	0.042	0.042	0.000	0.000	0.000	0.000
161	A	181	TYR	0	0.062	-0.002	35.333	0.002	0.002	0.000	0.000	0.000	0.000
162	A	182	TYR	0	-0.013	-0.015	37.384	0.001	0.001	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.040	-0.018	39.941	0.001	0.001	0.000	0.000	0.000	0.000
164	A	184	GLN	0	-0.018	-0.019	37.470	0.000	0.000	0.000	0.000	0.000	0.000
165	A	185	ILE	0	-0.005	0.019	37.013	0.001	0.001	0.000	0.000	0.000	0.000
166	A	186	ALA	0	0.012	0.002	41.088	0.002	0.002	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.044	-0.023	44.165	0.002	0.002	0.000	0.000	0.000	0.000
168	A	188	ASN	0	0.024	0.016	40.745	0.003	0.003	0.000	0.000	0.000	0.000
169	A	189	ARG	1	0.940	0.976	39.389	0.040	0.040	0.000	0.000	0.000	0.000
170	A	190	ALA	0	-0.026	0.007	45.422	0.002	0.002	0.000	0.000	0.000	0.000
171	A	191	VAL	0	-0.009	-0.014	47.576	0.001	0.001	0.000	0.000	0.000	0.000
172	A	192	GLN	0	0.022	0.024	42.997	0.002	0.002	0.000	0.000	0.000	0.000
173	A	193	SER	0	-0.024	-0.024	47.870	0.002	0.002	0.000	0.000	0.000	0.000
174	A	194	VAL	0	-0.041	-0.022	50.548	0.001	0.001	0.000	0.000	0.000	0.000
175	A	195	LEU	0	-0.022	-0.008	48.988	0.001	0.001	0.000	0.000	0.000	0.000
176	A	196	GLN	0	-0.026	-0.013	46.920	0.002	0.002	0.000	0.000	0.000	0.000
177	A	197	GLY	0	-0.003	0.005	52.105	0.001	0.001	0.000	0.000	0.000	0.000
178	A	198	LYS	1	0.853	0.913	49.625	0.029	0.029	0.000	0.000	0.000	0.000
179	A	199	LYS	1	0.847	0.908	55.250	0.018	0.018	0.000	0.000	0.000	0.000
180	A	200	ARG	1	0.825	0.911	56.763	0.018	0.018	0.000	0.000	0.000	0.000
181	A	201	SER	0	0.044	0.028	52.004	0.000	0.000	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.000	0.015	52.404	0.000	0.000	0.000	0.000	0.000	0.000
183	A	203	ILE	0	0.000	-0.003	47.507	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	204	THR	0	-0.007	-0.007	48.335	0.001	0.001	0.000	0.000	0.000	0.000
185	A	205	MET	0	-0.028	-0.018	45.252	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	206	ALA	0	0.048	0.040	46.338	0.001	0.001	0.000	0.000	0.000	0.000
187	A	207	THR	0	0.023	0.023	48.275	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	208	GLY	0	0.011	0.007	48.238	0.000	0.000	0.000	0.000	0.000	0.000
189	A	209	THR	0	-0.025	-0.016	44.212	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	210	GLY	0	0.042	0.029	45.291	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	211	LYS	1	0.853	0.910	47.903	0.023	0.023	0.000	0.000	0.000	0.000
192	A	212	THR	0	0.051	0.014	50.213	0.000	0.000	0.000	0.000	0.000	0.000
193	A	213	VAL	0	-0.035	-0.006	45.609	0.000	0.000	0.000	0.000	0.000	0.000
194	A	214	VAL	0	0.039	0.016	46.001	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	215	ALA	0	0.048	0.023	48.480	0.000	0.000	0.000	0.000	0.000	0.000
196	A	216	PHE	0	-0.036	-0.007	49.531	0.001	0.001	0.000	0.000	0.000	0.000
197	A	217	GLN	0	0.026	-0.001	46.342	0.000	0.000	0.000	0.000	0.000	0.000
198	A	218	ILE	0	-0.002	0.011	49.121	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	219	SER	0	-0.010	-0.015	50.655	0.001	0.001	0.000	0.000	0.000	0.000
200	A	220	TRP	0	-0.016	-0.010	49.441	0.001	0.001	0.000	0.000	0.000	0.000
201	A	221	LYS	1	0.797	0.914	44.509	0.046	0.046	0.000	0.000	0.000	0.000
202	A	222	LEU	0	0.041	0.026	50.436	0.000	0.000	0.000	0.000	0.000	0.000
203	A	223	TRP	0	-0.008	-0.028	53.567	0.000	0.000	0.000	0.000	0.000	0.000
204	A	224	SER	0	-0.088	-0.061	51.997	0.000	0.000	0.000	0.000	0.000	0.000
205	A	225	ALA	0	0.013	0.005	51.624	0.000	0.000	0.000	0.000	0.000	0.000
206	A	226	ARG	1	0.827	0.916	53.639	0.030	0.030	0.000	0.000	0.000	0.000
207	A	227	TRP	0	0.099	0.068	54.596	0.001	0.001	0.000	0.000	0.000	0.000
208	A	228	ASN	0	-0.016	-0.041	56.652	0.000	0.000	0.000	0.000	0.000	0.000
209	A	229	ARG	1	0.805	0.892	59.401	0.021	0.021	0.000	0.000	0.000	0.000
210	A	230	THR	0	-0.056	-0.031	61.419	0.000	0.000	0.000	0.000	0.000	0.000
211	A	231	GLY	0	0.025	0.033	60.061	0.000	0.000	0.000	0.000	0.000	0.000
212	A	232	ASP	-1	-0.787	-0.875	61.104	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	233	TYR	0	0.021	0.005	59.282	0.000	0.000	0.000	0.000	0.000	0.000
214	A	234	ARG	1	0.811	0.899	61.714	0.023	0.023	0.000	0.000	0.000	0.000
215	A	235	LYS	1	0.838	0.933	57.784	0.029	0.029	0.000	0.000	0.000	0.000
216	A	236	PRO	0	-0.011	0.020	57.544	0.001	0.001	0.000	0.000	0.000	0.000
217	A	237	ARG	1	0.811	0.904	60.852	0.020	0.020	0.000	0.000	0.000	0.000
218	A	238	ILE	0	0.005	-0.004	57.707	0.000	0.000	0.000	0.000	0.000	0.000
219	A	239	LEU	0	0.003	0.005	60.952	0.000	0.000	0.000	0.000	0.000	0.000
220	A	240	PHE	0	-0.002	-0.004	55.617	0.000	0.000	0.000	0.000	0.000	0.000
221	A	241	LEU	0	0.008	0.000	60.189	0.001	0.001	0.000	0.000	0.000	0.000
222	A	242	ALA	0	0.012	-0.002	59.542	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	243	ASP	-1	-0.894	-0.947	61.253	-0.016	-0.016	0.000	0.000	0.000	0.000
224	A	255	THR	0	-0.010	-0.007	52.217	0.001	0.001	0.000	0.000	0.000	0.000
225	A	256	PHE	0	0.074	0.018	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	257	THR	0	-0.011	-0.018	56.386	0.001	0.001	0.000	0.000	0.000	0.000
227	A	258	PRO	0	0.009	0.010	52.779	0.001	0.001	0.000	0.000	0.000	0.000
228	A	259	PHE	0	0.020	0.022	54.451	0.000	0.000	0.000	0.000	0.000	0.000
229	A	260	GLY	0	-0.020	-0.018	58.505	0.001	0.001	0.000	0.000	0.000	0.000
230	A	261	ASP	-1	-0.907	-0.948	61.271	-0.023	-0.023	0.000	0.000	0.000	0.000
231	A	262	ALA	0	0.082	0.060	61.088	0.001	0.001	0.000	0.000	0.000	0.000
232	A	263	ARG	1	0.866	0.942	59.979	0.027	0.027	0.000	0.000	0.000	0.000
233	A	264	HIS	0	-0.013	-0.014	63.303	0.001	0.001	0.000	0.000	0.000	0.000
234	A	265	LYS	1	0.783	0.879	65.494	0.019	0.019	0.000	0.000	0.000	0.000
235	A	266	ILE	0	0.002	0.003	66.854	0.000	0.000	0.000	0.000	0.000	0.000
236	A	267	GLU	-1	-0.735	-0.864	69.519	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	268	GLY	0	0.004	0.001	72.175	0.000	0.000	0.000	0.000	0.000	0.000
238	A	269	GLY	0	0.068	0.038	75.941	0.000	0.000	0.000	0.000	0.000	0.000
239	A	270	LYN	0	-0.154	-0.053	71.920	0.000	0.000	0.000	0.000	0.000	0.000
240	A	271	VAL	0	0.047	0.024	73.667	0.000	0.000	0.000	0.000	0.000	0.000
241	A	272	VAL	0	-0.007	-0.001	71.717	0.000	0.000	0.000	0.000	0.000	0.000
242	A	273	LYS	1	0.844	0.925	71.441	0.016	0.016	0.000	0.000	0.000	0.000
243	A	274	SER	0	-0.032	-0.014	70.996	0.000	0.000	0.000	0.000	0.000	0.000
244	A	275	ARG	1	0.838	0.921	66.433	0.022	0.022	0.000	0.000	0.000	0.000
245	A	276	GLU	-1	-0.831	-0.914	62.151	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	277	ILE	0	0.005	0.004	58.686	0.000	0.000	0.000	0.000	0.000	0.000
247	A	278	TYR	0	-0.040	-0.050	61.967	0.000	0.000	0.000	0.000	0.000	0.000
248	A	279	PHE	0	-0.042	-0.027	58.693	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	280	ALA	0	0.026	0.007	63.720	0.001	0.001	0.000	0.000	0.000	0.000
250	A	281	ILE	0	-0.003	0.016	64.180	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	282	TYR	0	0.020	-0.004	61.804	0.000	0.000	0.000	0.000	0.000	0.000
252	A	283	GLN	0	-0.006	0.001	67.863	0.000	0.000	0.000	0.000	0.000	0.000
253	A	284	SER	-1	-0.768	-0.892	69.253	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	285	ILE	0	-0.063	-0.042	67.900	0.000	0.000	0.000	0.000	0.000	0.000
255	A	286	ALA	0	-0.036	-0.027	70.867	0.000	0.000	0.000	0.000	0.000	0.000
256	A	287	SER	0	-0.069	-0.024	73.741	0.001	0.001	0.000	0.000	0.000	0.000
257	A	288	ASP	-1	-0.831	-0.935	75.668	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	289	GLU	-1	-0.839	-0.879	78.741	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	290	ARG	1	0.734	0.832	79.258	0.011	0.011	0.000	0.000	0.000	0.000
260	A	291	ARG	0	-0.053	0.000	76.690	0.000	0.000	0.000	0.000	0.000	0.000
261	A	292	PRO	0	0.055	0.017	77.999	0.000	0.000	0.000	0.000	0.000	0.000
262	A	293	GLY	0	-0.014	-0.017	74.920	0.000	0.000	0.000	0.000	0.000	0.000
263	A	294	LEU	0	0.025	0.021	73.563	0.000	0.000	0.000	0.000	0.000	0.000
264	A	295	TYR	0	0.048	0.017	70.949	0.000	0.000	0.000	0.000	0.000	0.000
265	A	296	LYS	1	0.908	0.963	72.739	0.013	0.013	0.000	0.000	0.000	0.000
266	A	297	GLU	-1	-0.873	-0.905	75.433	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	298	PHE	0	-0.070	-0.026	71.103	0.000	0.000	0.000	0.000	0.000	0.000
268	A	299	PRO	0	0.041	0.037	72.155	0.000	0.000	0.000	0.000	0.000	0.000
269	A	300	GLN	0	0.008	-0.010	70.584	0.000	0.000	0.000	0.000	0.000	0.000
270	A	301	ASP	-1	-0.898	-0.948	68.069	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	302	PHE	0	-0.024	0.007	67.883	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	303	PHE	0	0.016	0.010	63.726	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	304	ASP	-1	-0.770	-0.889	60.698	-0.023	-0.023	0.000	0.000	0.000	0.000
274	A	305	LEU	0	-0.021	-0.011	55.170	0.000	0.000	0.000	0.000	0.000	0.000
275	A	306	ILE	0	-0.010	0.001	59.674	0.000	0.000	0.000	0.000	0.000	0.000
276	A	307	ILE	0	-0.028	-0.012	53.989	0.000	0.000	0.000	0.000	0.000	0.000
277	A	308	ILE	0	0.018	0.006	57.037	0.000	0.000	0.000	0.000	0.000	0.000
278	A	309	ASP	-1	-0.835	-0.933	54.922	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	310	GLU	-1	-0.766	-0.858	55.488	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	311	CYS	0	-0.061	0.021	57.141	0.001	0.001	0.000	0.000	0.000	0.000
281	A	312	HIS	1	0.856	0.937	58.103	0.016	0.016	0.000	0.000	0.000	0.000
282	A	322	TRP	0	0.028	0.013	61.232	0.000	0.000	0.000	0.000	0.000	0.000
283	A	323	ARG	1	0.883	0.931	63.976	0.013	0.013	0.000	0.000	0.000	0.000
284	A	324	GLU	-1	-0.816	-0.914	67.450	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	325	ILE	0	-0.057	-0.030	67.396	0.000	0.000	0.000	0.000	0.000	0.000
286	A	326	LEU	0	-0.029	-0.012	62.572	0.000	0.000	0.000	0.000	0.000	0.000
287	A	327	GLU	-1	-0.921	-0.973	65.946	-0.014	-0.014	0.000	0.000	0.000	0.000
288	A	328	TYR	0	-0.076	-0.037	67.917	0.001	0.001	0.000	0.000	0.000	0.000
289	A	329	PHE	0	-0.002	-0.011	66.209	0.000	0.000	0.000	0.000	0.000	0.000
290	A	330	GLU	-1	-0.816	-0.850	64.244	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	331	PRO	0	-0.043	-0.030	64.812	0.001	0.001	0.000	0.000	0.000	0.000
292	A	332	ALA	0	-0.010	-0.014	62.948	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	333	PHE	0	-0.008	-0.008	55.973	0.000	0.000	0.000	0.000	0.000	0.000
294	A	334	GLN	0	-0.008	-0.007	58.582	0.000	0.000	0.000	0.000	0.000	0.000
295	A	335	ILE	0	0.009	0.007	52.607	0.000	0.000	0.000	0.000	0.000	0.000
296	A	336	GLY	0	0.060	0.005	55.488	0.000	0.000	0.000	0.000	0.000	0.000
297	A	337	MET	0	-0.077	-0.035	52.017	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	338	THR	0	-0.015	-0.033	52.463	0.001	0.001	0.000	0.000	0.000	0.000
299	A	339	ALA	0	-0.008	-0.009	51.467	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	340	THR	0	-0.047	-0.020	51.138	0.000	0.000	0.000	0.000	0.000	0.000
301	A	341	PRO	0	0.040	0.033	49.195	0.000	0.000	0.000	0.000	0.000	0.000
302	A	342	LEU	0	0.002	0.013	51.245	0.001	0.001	0.000	0.000	0.000	0.000
303	A	343	ARG	1	0.786	0.850	48.500	0.015	0.015	0.000	0.000	0.000	0.000
304	A	344	GLU	-1	-0.782	-0.874	55.317	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	345	ASP	-1	-0.772	-0.864	58.841	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	346	ASN	0	-0.010	-0.020	54.831	0.000	0.000	0.000	0.000	0.000	0.000
307	A	347	ARG	1	0.835	0.891	56.469	0.010	0.010	0.000	0.000	0.000	0.000
308	A	348	ASP	-1	-0.804	-0.889	59.121	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	349	THR	0	-0.004	-0.001	57.019	0.000	0.000	0.000	0.000	0.000	0.000
310	A	350	TYR	0	0.033	-0.011	51.418	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	351	ARG	1	0.822	0.914	56.737	0.012	0.012	0.000	0.000	0.000	0.000
312	A	352	TYR	0	-0.047	-0.025	59.567	0.000	0.000	0.000	0.000	0.000	0.000
313	A	353	PHE	0	0.000	-0.011	55.925	0.000	0.000	0.000	0.000	0.000	0.000
314	A	354	GLY	0	0.025	0.034	54.994	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	355	ASN	0	-0.024	-0.030	50.065	0.000	0.000	0.000	0.000	0.000	0.000
316	A	356	PRO	0	-0.042	-0.006	48.109	0.000	0.000	0.000	0.000	0.000	0.000
317	A	357	ILE	0	0.009	0.013	46.357	0.000	0.000	0.000	0.000	0.000	0.000
318	A	358	TYR	0	0.019	-0.003	38.658	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	359	THR	0	-0.033	-0.030	43.477	0.003	0.003	0.000	0.000	0.000	0.000
320	A	360	TYR	0	-0.036	-0.025	38.089	0.000	0.000	0.000	0.000	0.000	0.000
321	A	361	SER	0	0.008	0.011	42.799	0.000	0.000	0.000	0.000	0.000	0.000
322	A	362	LEU	0	0.023	0.009	42.980	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	363	ARG	1	0.894	0.944	38.231	0.026	0.026	0.000	0.000	0.000	0.000
324	A	364	GLN	0	0.009	-0.001	36.960	0.002	0.002	0.000	0.000	0.000	0.000
325	A	365	GLY	0	0.064	0.023	38.450	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	366	ILE	0	-0.042	-0.022	39.534	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	367	ASP	-1	-0.841	-0.919	34.433	-0.038	-0.038	0.000	0.000	0.000	0.000
328	A	368	ASP	-1	-0.701	-0.817	34.510	-0.052	-0.052	0.000	0.000	0.000	0.000
329	A	369	GLY	0	-0.013	-0.009	35.973	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	370	PHE	0	-0.075	-0.031	36.407	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	371	LEU	0	-0.066	-0.033	40.434	0.001	0.001	0.000	0.000	0.000	0.000
332	A	372	ALA	0	-0.017	-0.005	41.880	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	373	PRO	0	0.031	0.012	40.631	0.001	0.001	0.000	0.000	0.000	0.000
334	A	374	TYR	0	-0.022	-0.029	43.503	0.001	0.001	0.000	0.000	0.000	0.000
335	A	375	ARG	1	0.838	0.936	42.447	0.014	0.014	0.000	0.000	0.000	0.000
336	A	376	VAL	0	0.004	0.003	48.015	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	377	HIS	1	0.808	0.877	50.331	0.008	0.008	0.000	0.000	0.000	0.000
338	A	378	ARG	1	0.781	0.882	53.435	0.004	0.004	0.000	0.000	0.000	0.000
339	A	379	VAL	0	-0.019	-0.012	56.525	0.001	0.001	0.000	0.000	0.000	0.000
340	A	380	ILE	0	0.022	0.015	60.034	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	381	SER	0	0.008	0.000	62.850	0.000	0.000	0.000	0.000	0.000	0.000
342	A	382	GLU	-1	-0.917	-0.974	66.442	0.001	0.001	0.000	0.000	0.000	0.000
343	A	383	VAL	0	-0.087	-0.042	67.490	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	ASP	-1	-0.987	-0.983	66.101	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	385	ALA	0	-0.013	0.000	63.834	0.000	0.000	0.000	0.000	0.000	0.000
346	A	409	THR	0	0.062	0.040	67.141	0.000	0.000	0.000	0.000	0.000	0.000
347	A	410	LYS	1	0.909	0.928	69.522	0.003	0.003	0.000	0.000	0.000	0.000
348	A	411	ASP	-1	-0.882	-0.930	68.286	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	412	PHE	0	0.021	-0.010	70.510	0.000	0.000	0.000	0.000	0.000	0.000
350	A	413	GLU	-1	-0.917	-0.958	71.838	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	414	ARG	1	0.962	0.986	64.362	0.005	0.005	0.000	0.000	0.000	0.000
352	A	415	VAL	0	0.030	0.004	69.853	0.000	0.000	0.000	0.000	0.000	0.000
353	A	416	ILE	0	-0.020	-0.003	71.305	0.000	0.000	0.000	0.000	0.000	0.000
354	A	417	ALA	0	0.006	-0.002	70.570	0.000	0.000	0.000	0.000	0.000	0.000
355	A	418	LEU	0	-0.013	0.012	65.776	0.000	0.000	0.000	0.000	0.000	0.000
356	A	419	LYS	1	0.774	0.853	69.765	0.007	0.007	0.000	0.000	0.000	0.000
357	A	420	ALA	0	-0.035	-0.020	72.688	0.000	0.000	0.000	0.000	0.000	0.000
358	A	421	ARG	1	0.821	0.884	69.007	0.003	0.003	0.000	0.000	0.000	0.000
359	A	422	THR	0	-0.012	0.000	69.605	0.000	0.000	0.000	0.000	0.000	0.000
360	A	423	ASP	-1	-0.873	-0.949	69.165	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	424	ALA	0	0.053	0.054	68.529	0.000	0.000	0.000	0.000	0.000	0.000
362	A	425	PHE	0	-0.007	-0.014	65.054	0.000	0.000	0.000	0.000	0.000	0.000
363	A	426	ALA	0	-0.004	-0.011	64.675	0.000	0.000	0.000	0.000	0.000	0.000
364	A	427	LYS	1	0.794	0.913	65.739	0.002	0.002	0.000	0.000	0.000	0.000
365	A	428	HIS	0	0.054	0.044	59.032	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	429	LEU	0	0.014	0.003	59.433	0.000	0.000	0.000	0.000	0.000	0.000
367	A	430	THR	0	-0.058	-0.041	60.746	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	431	ASP	-1	-0.792	-0.912	61.858	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	432	PHE	0	-0.056	0.001	53.302	0.000	0.000	0.000	0.000	0.000	0.000
370	A	433	MET	0	-0.024	-0.006	57.109	0.000	0.000	0.000	0.000	0.000	0.000
371	A	434	LYS	1	0.810	0.900	57.953	0.005	0.005	0.000	0.000	0.000	0.000
372	A	435	ARG	1	0.762	0.871	55.604	0.004	0.004	0.000	0.000	0.000	0.000
373	A	436	THR	0	-0.060	-0.044	52.822	0.000	0.000	0.000	0.000	0.000	0.000
374	A	437	ASP	-1	-0.785	-0.895	53.345	-0.014	-0.014	0.000	0.000	0.000	0.000
375	A	438	ARG	1	0.785	0.859	55.448	0.007	0.007	0.000	0.000	0.000	0.000
376	A	439	PHE	0	0.004	-0.002	57.253	0.000	0.000	0.000	0.000	0.000	0.000
377	A	440	ALA	0	-0.002	0.016	54.284	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	441	LYS	1	0.807	0.936	55.566	0.018	0.018	0.000	0.000	0.000	0.000
379	A	442	THR	0	0.000	-0.006	55.781	0.000	0.000	0.000	0.000	0.000	0.000
380	A	443	ILE	0	-0.030	-0.014	57.320	0.000	0.000	0.000	0.000	0.000	0.000
381	A	444	VAL	0	0.012	0.001	59.665	0.000	0.000	0.000	0.000	0.000	0.000
382	A	445	PHE	0	0.001	-0.006	58.720	0.000	0.000	0.000	0.000	0.000	0.000
383	A	446	CYS	0	0.000	0.012	63.392	0.001	0.001	0.000	0.000	0.000	0.000
384	A	447	VAL	0	0.051	0.002	66.941	0.000	0.000	0.000	0.000	0.000	0.000
385	A	448	ASP	-1	-0.800	-0.900	69.222	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	449	GLN	0	0.041	0.009	71.070	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	450	GLU	-1	-0.833	-0.881	72.741	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	451	HIS	0	0.049	0.040	68.661	0.000	0.000	0.000	0.000	0.000	0.000
389	A	452	ALA	0	0.016	0.000	69.130	0.000	0.000	0.000	0.000	0.000	0.000
390	A	453	ASP	-1	-0.779	-0.852	70.182	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	454	GLU	-1	-0.905	-0.963	73.050	-0.006	-0.006	0.000	0.000	0.000	0.000
392	A	455	MET	0	0.052	0.024	66.369	0.000	0.000	0.000	0.000	0.000	0.000
393	A	456	ARG	1	0.828	0.908	69.079	0.009	0.009	0.000	0.000	0.000	0.000
394	A	457	ARG	1	0.834	0.900	70.096	0.007	0.007	0.000	0.000	0.000	0.000
395	A	458	ALA	0	0.070	0.043	70.481	0.000	0.000	0.000	0.000	0.000	0.000
396	A	459	LEU	0	0.015	0.005	64.909	0.000	0.000	0.000	0.000	0.000	0.000
397	A	460	ASN	0	-0.038	-0.007	68.281	0.000	0.000	0.000	0.000	0.000	0.000
398	A	461	ASN	0	0.012	-0.001	70.398	0.000	0.000	0.000	0.000	0.000	0.000
399	A	462	LEU	0	0.055	0.036	67.775	0.000	0.000	0.000	0.000	0.000	0.000
400	A	463	ASN	0	-0.018	-0.006	65.028	0.000	0.000	0.000	0.000	0.000	0.000
401	A	464	SER	0	0.040	0.024	68.068	0.000	0.000	0.000	0.000	0.000	0.000
402	A	465	ASP	-1	-0.866	-0.908	67.071	-0.007	-0.007	0.000	0.000	0.000	0.000
403	A	466	LEU	0	-0.007	0.003	63.289	0.000	0.000	0.000	0.000	0.000	0.000
404	A	467	SER	0	0.031	-0.003	67.625	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	468	ARG	1	0.879	0.952	69.980	0.006	0.006	0.000	0.000	0.000	0.000
406	A	469	LYS	1	0.848	0.931	64.545	0.011	0.011	0.000	0.000	0.000	0.000
407	A	470	HIS	0	0.010	0.006	63.716	0.000	0.000	0.000	0.000	0.000	0.000
408	A	471	PRO	0	0.028	0.007	68.305	0.000	0.000	0.000	0.000	0.000	0.000
409	A	472	ASP	-1	-0.811	-0.881	66.325	-0.012	-0.012	0.000	0.000	0.000	0.000
410	A	473	TYR	0	-0.022	-0.038	61.750	0.000	0.000	0.000	0.000	0.000	0.000
411	A	474	VAL	0	0.001	0.010	64.775	0.000	0.000	0.000	0.000	0.000	0.000
412	A	475	ALA	0	-0.028	-0.009	66.412	0.000	0.000	0.000	0.000	0.000	0.000
413	A	476	ARG	1	0.777	0.859	67.203	0.009	0.009	0.000	0.000	0.000	0.000
414	A	477	VAL	0	-0.037	-0.023	65.404	0.000	0.000	0.000	0.000	0.000	0.000
415	A	478	THR	0	-0.006	-0.022	67.273	0.000	0.000	0.000	0.000	0.000	0.000
416	A	479	SER	0	0.018	-0.005	69.935	0.000	0.000	0.000	0.000	0.000	0.000
417	A	480	GLU	-1	-0.811	-0.885	72.554	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	481	GLU	-1	-0.860	-0.898	71.377	-0.010	-0.010	0.000	0.000	0.000	0.000
419	A	482	GLY	0	0.028	0.018	73.408	0.000	0.000	0.000	0.000	0.000	0.000
420	A	483	LYS	1	0.945	0.967	72.132	0.013	0.013	0.000	0.000	0.000	0.000
421	A	484	ILE	0	0.037	0.017	71.388	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	485	GLY	0	0.062	0.025	69.463	0.000	0.000	0.000	0.000	0.000	0.000
423	A	486	LYS	1	0.892	0.937	67.061	0.013	0.013	0.000	0.000	0.000	0.000
424	A	487	GLY	0	0.010	0.012	66.355	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	488	HIS	0	0.056	0.022	66.500	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	489	LEU	0	0.020	0.015	61.181	0.000	0.000	0.000	0.000	0.000	0.000
427	A	490	SER	0	-0.039	-0.018	61.858	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	491	ARG	1	0.882	0.935	61.211	0.013	0.013	0.000	0.000	0.000	0.000
429	A	492	PHE	0	-0.002	0.014	58.091	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	493	GLN	0	0.026	0.001	57.420	0.000	0.000	0.000	0.000	0.000	0.000
431	A	494	GLU	-1	-0.933	-0.958	56.174	-0.020	-0.020	0.000	0.000	0.000	0.000
432	A	495	LEU	0	-0.056	-0.033	51.049	0.000	0.000	0.000	0.000	0.000	0.000
433	A	496	GLU	-1	-0.825	-0.895	54.473	-0.023	-0.023	0.000	0.000	0.000	0.000
434	A	497	THR	0	-0.068	-0.028	56.530	0.001	0.001	0.000	0.000	0.000	0.000
435	A	498	SER	0	0.016	-0.003	58.752	0.000	0.000	0.000	0.000	0.000	0.000
436	A	499	THR	0	-0.072	-0.052	59.991	0.000	0.000	0.000	0.000	0.000	0.000
437	A	500	PRO	0	0.008	-0.009	62.602	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	501	VAL	0	-0.028	0.011	59.131	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	502	ILE	0	0.025	0.005	60.250	0.000	0.000	0.000	0.000	0.000	0.000
440	A	503	LEU	0	-0.034	0.002	61.661	0.000	0.000	0.000	0.000	0.000	0.000
441	A	504	THR	0	-0.011	-0.023	63.346	0.000	0.000	0.000	0.000	0.000	0.000
442	A	505	THR	0	-0.009	-0.034	63.225	0.000	0.000	0.000	0.000	0.000	0.000
443	A	506	SER	0	-0.002	0.019	66.511	0.000	0.000	0.000	0.000	0.000	0.000
444	A	507	GLN	0	0.046	0.010	64.234	0.000	0.000	0.000	0.000	0.000	0.000
445	A	508	LEU	0	-0.017	0.010	64.459	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	509	LEU	0	0.001	-0.008	61.457	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	510	THR	0	-0.034	-0.025	60.089	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	511	THR	0	0.019	0.000	58.360	0.000	0.000	0.000	0.000	0.000	0.000
449	A	512	GLY	0	-0.009	0.016	59.131	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	513	VAL	0	-0.024	-0.025	57.164	0.000	0.000	0.000	0.000	0.000	0.000
451	A	514	ASP	-1	-0.812	-0.857	52.979	-0.025	-0.025	0.000	0.000	0.000	0.000
452	A	515	ALA	0	0.043	0.022	54.964	0.000	0.000	0.000	0.000	0.000	0.000
453	A	516	PRO	0	0.002	0.004	49.972	0.000	0.000	0.000	0.000	0.000	0.000
454	A	517	THR	0	0.020	-0.004	50.492	0.000	0.000	0.000	0.000	0.000	0.000
455	A	518	CYS	0	-0.069	-0.007	52.093	0.001	0.001	0.000	0.000	0.000	0.000
456	A	519	LYS	1	0.911	0.932	50.672	0.016	0.016	0.000	0.000	0.000	0.000
457	A	520	ASN	0	0.010	0.004	51.894	0.000	0.000	0.000	0.000	0.000	0.000
458	A	521	VAL	0	0.012	0.007	53.666	0.000	0.000	0.000	0.000	0.000	0.000
459	A	522	VAL	0	0.007	0.004	55.999	0.001	0.001	0.000	0.000	0.000	0.000
460	A	523	LEU	0	-0.022	-0.008	56.868	0.000	0.000	0.000	0.000	0.000	0.000
461	A	524	ALA	0	0.037	0.012	60.596	0.001	0.001	0.000	0.000	0.000	0.000
462	A	525	ARG	1	0.823	0.900	63.647	0.010	0.010	0.000	0.000	0.000	0.000
463	A	526	VAL	0	0.046	0.021	63.999	0.000	0.000	0.000	0.000	0.000	0.000
464	A	527	VAL	0	-0.046	-0.014	59.576	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	528	ASN	0	-0.011	-0.017	62.883	0.001	0.001	0.000	0.000	0.000	0.000
466	A	529	SER	0	-0.038	-0.013	60.702	0.000	0.000	0.000	0.000	0.000	0.000
467	A	530	MET	0	0.062	0.051	53.306	0.000	0.000	0.000	0.000	0.000	0.000
468	A	531	SER	0	-0.038	-0.055	55.842	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	532	GLU	-1	-0.786	-0.867	56.858	-0.012	-0.012	0.000	0.000	0.000	0.000
470	A	533	PHE	0	0.044	0.027	52.432	0.000	0.000	0.000	0.000	0.000	0.000
471	A	534	LYS	1	0.779	0.864	49.894	0.016	0.016	0.000	0.000	0.000	0.000
472	A	535	GLN	0	-0.048	-0.016	53.400	0.000	0.000	0.000	0.000	0.000	0.000
473	A	536	ILE	0	0.044	0.025	55.716	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	537	VAL	0	0.036	0.020	50.554	0.000	0.000	0.000	0.000	0.000	0.000
475	A	538	GLY	0	-0.012	-0.018	51.179	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	539	ARG	1	0.750	0.864	52.267	0.018	0.018	0.000	0.000	0.000	0.000
477	A	540	GLY	0	0.018	0.014	51.387	0.000	0.000	0.000	0.000	0.000	0.000
478	A	541	THR	0	-0.013	0.005	47.101	-0.001	-0.001	0.000	0.000	0.000	0.000
479	A	542	ARG	1	0.835	0.893	46.411	0.026	0.026	0.000	0.000	0.000	0.000
480	A	543	LEU	0	0.001	0.015	41.424	0.001	0.001	0.000	0.000	0.000	0.000
481	A	544	ARG	1	0.865	0.898	45.665	0.030	0.030	0.000	0.000	0.000	0.000
482	A	545	GLU	-1	-0.832	-0.884	38.711	-0.038	-0.038	0.000	0.000	0.000	0.000
483	A	546	ASP	-1	-0.868	-0.929	43.474	-0.032	-0.032	0.000	0.000	0.000	0.000
484	A	547	TYR	0	-0.042	-0.038	45.085	0.000	0.000	0.000	0.000	0.000	0.000
485	A	548	GLY	0	-0.015	-0.005	45.490	0.002	0.002	0.000	0.000	0.000	0.000
486	A	549	LYS	1	0.722	0.870	46.472	0.023	0.023	0.000	0.000	0.000	0.000
487	A	550	LEU	0	0.028	-0.012	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	551	TRP	0	-0.010	-0.010	42.900	0.000	0.000	0.000	0.000	0.000	0.000
489	A	552	PHE	0	-0.025	-0.014	45.229	0.000	0.000	0.000	0.000	0.000	0.000
490	A	553	ASN	0	0.001	0.002	48.449	0.001	0.001	0.000	0.000	0.000	0.000
491	A	554	ILE	0	0.024	0.009	50.451	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	555	ILE	0	-0.009	-0.002	53.374	0.001	0.001	0.000	0.000	0.000	0.000
493	A	556	ASP	-1	-0.747	-0.825	56.493	-0.008	-0.008	0.000	0.000	0.000	0.000
494	A	557	TYR	0	0.044	0.000	58.557	0.000	0.000	0.000	0.000	0.000	0.000
495	A	558	THR	0	-0.078	-0.060	60.562	0.000	0.000	0.000	0.000	0.000	0.000
496	A	559	GLY	0	0.053	0.047	60.338	0.000	0.000	0.000	0.000	0.000	0.000
497	A	560	SER	0	-0.048	-0.035	59.442	0.000	0.000	0.000	0.000	0.000	0.000
498	A	561	ALA	0	-0.007	-0.001	58.349	0.000	0.000	0.000	0.000	0.000	0.000
499	A	562	THR	0	-0.053	-0.084	53.579	0.000	0.000	0.000	0.000	0.000	0.000
500	A	563	GLN	0	-0.003	0.007	53.366	0.000	0.000	0.000	0.000	0.000	0.000
501	A	564	ASN	0	-0.084	-0.044	54.733	0.000	0.000	0.000	0.000	0.000	0.000
502	A	565	PHE	0	0.016	-0.008	55.046	0.000	0.000	0.000	0.000	0.000	0.000
503	A	566	ALA	0	0.042	0.032	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	567	ASP	-1	-0.784	-0.872	48.353	-0.016	-0.016	0.000	0.000	0.000	0.000
505	A	568	PRO	0	0.055	0.027	44.258	-0.002	-0.002	0.000	0.000	0.000	0.000
506	A	569	ASP	-1	-0.833	-0.888	43.563	-0.016	-0.016	0.000	0.000	0.000	0.000
507	A	570	PHE	0	-0.041	-0.036	43.663	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	571	ASP	-1	-0.743	-0.882	45.385	-0.019	-0.019	0.000	0.000	0.000	0.000
509	A	572	GLY	0	-0.012	0.020	42.723	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	573	TYR	0	-0.003	-0.002	41.820	0.002	0.002	0.000	0.000	0.000	0.000
511	A	574	PRO	0	0.014	0.015	43.345	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	575	GLU	-1	-0.888	-0.933	39.637	-0.019	-0.019	0.000	0.000	0.000	0.000
513	A	576	ILE	0	-0.029	-0.026	42.754	0.001	0.001	0.000	0.000	0.000	0.000
514	A	577	GLU	-1	-0.859	-0.921	45.658	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	578	ASP	-1	-0.891	-0.917	48.976	-0.004	-0.004	0.000	0.000	0.000	0.000
516	A	579	GLU	-1	-0.840	-0.921	51.693	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	580	VAL	0	-0.050	-0.015	55.386	0.001	0.001	0.000	0.000	0.000	0.000
518	A	581	VAL	0	0.040	0.029	58.534	0.000	0.000	0.000	0.000	0.000	0.000
519	A	582	ILE	0	-0.059	-0.021	62.116	0.000	0.000	0.000	0.000	0.000	0.000
520	A	583	ASP	-1	-0.747	-0.868	64.609	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	584	GLU	-1	-0.798	-0.890	68.344	-0.003	-0.003	0.000	0.000	0.000	0.000
522	A	585	ASP	-1	-0.943	-0.961	70.505	-0.002	-0.002	0.000	0.000	0.000	0.000
523	A	586	GLY	0	-0.056	-0.042	66.859	0.000	0.000	0.000	0.000	0.000	0.000
524	A	587	GLU	-1	-0.903	-0.953	65.331	-0.002	-0.002	0.000	0.000	0.000	0.000
525	A	588	GLU	-1	-0.837	-0.899	58.782	-0.003	-0.003	0.000	0.000	0.000	0.000
526	A	589	VAL	0	-0.014	0.002	62.927	0.000	0.000	0.000	0.000	0.000	0.000
527	A	590	VAL	0	-0.038	-0.019	59.674	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:SER)