FMO DATABASE

FMODB ID: N2NGQ

Calculation Name: 2QR4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QR4

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10945815.016364
FMO2-HF: Nuclear repulsion	10734204.34285
FMO2-HF: Total energy	-211610.673514
FMO2-MP2: Total energy	-212235.970754

3D Structure Molmil

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:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

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.
-9.235	-6.679	12.028	-7.459	-7.125	-0.04

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : -0.014

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	27	ASP	-1	-0.906	-0.984	2.529	-11.201	-6.140	0.819	-2.752	-3.128	-0.023
4	A	28	GLN	0	-0.062	-0.007	1.822	1.964	-0.802	11.178	-5.119	-3.294	-0.017
5	A	29	GLU	-1	-0.903	-0.950	3.084	-0.353	-0.198	0.032	0.420	-0.606	0.000
6	A	30	PHE	0	-0.040	-0.017	5.033	0.887	0.993	-0.001	-0.008	-0.097	0.000
7	A	31	ASP	-1	-0.904	-0.958	6.072	-1.311	-1.311	0.000	0.000	0.000	0.000
8	A	32	GLU	-1	-0.953	-0.975	6.176	-1.283	-1.283	0.000	0.000	0.000	0.000
9	A	33	LYS	1	0.989	0.994	8.947	1.081	1.081	0.000	0.000	0.000	0.000
10	A	34	TYR	0	0.002	0.011	10.484	0.215	0.215	0.000	0.000	0.000	0.000
11	A	35	LEU	0	-0.035	-0.028	11.756	0.146	0.146	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.943	-0.970	12.429	-0.590	-0.590	0.000	0.000	0.000	0.000
13	A	37	LEU	0	0.035	0.017	14.444	0.072	0.072	0.000	0.000	0.000	0.000
14	A	38	SER	0	-0.053	-0.032	16.017	0.076	0.076	0.000	0.000	0.000	0.000
15	A	39	GLU	-1	-1.044	-1.023	17.749	-0.248	-0.248	0.000	0.000	0.000	0.000
16	A	40	GLU	-1	-0.758	-0.854	19.191	-0.252	-0.252	0.000	0.000	0.000	0.000
17	A	41	LEU	0	0.003	-0.002	20.722	0.033	0.033	0.000	0.000	0.000	0.000
18	A	42	LYS	1	0.912	0.956	21.127	0.306	0.306	0.000	0.000	0.000	0.000
19	A	43	GLN	0	-0.073	-0.043	23.734	0.009	0.009	0.000	0.000	0.000	0.000
20	A	44	SER	0	0.003	0.005	26.329	0.017	0.017	0.000	0.000	0.000	0.000
21	A	45	GLU	-1	-0.909	-0.951	27.998	-0.124	-0.124	0.000	0.000	0.000	0.000
22	A	46	LYS	1	0.848	0.916	30.272	0.147	0.147	0.000	0.000	0.000	0.000
23	A	47	HIS	0	-0.014	0.006	28.811	0.011	0.011	0.000	0.000	0.000	0.000
24	A	48	LYS	1	0.980	1.030	32.471	0.123	0.123	0.000	0.000	0.000	0.000
25	A	49	GLY	0	0.020	0.009	34.141	0.002	0.002	0.000	0.000	0.000	0.000
26	A	50	THR	0	-0.119	-0.085	35.605	0.005	0.005	0.000	0.000	0.000	0.000
27	A	51	LEU	0	0.029	0.024	35.105	0.003	0.003	0.000	0.000	0.000	0.000
28	A	52	ASP	-1	-0.911	-0.947	38.784	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	53	GLN	0	-0.043	-0.036	39.638	0.002	0.002	0.000	0.000	0.000	0.000
30	A	54	GLY	0	-0.020	-0.006	41.809	0.003	0.003	0.000	0.000	0.000	0.000
31	A	55	ALA	0	0.042	0.025	40.375	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	56	SER	0	-0.061	-0.022	38.335	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	57	GLN	0	0.080	0.031	36.462	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	58	PHE	0	0.012	0.013	35.565	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	59	LEU	0	0.001	-0.003	33.965	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	60	ASN	0	-0.070	-0.036	32.113	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	61	ALA	0	0.039	0.025	30.718	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	62	ILE	0	-0.009	0.007	30.296	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	63	GLU	-1	-0.939	-0.983	28.735	-0.130	-0.130	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.068	-0.025	24.464	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	65	VAL	0	0.036	0.006	25.367	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	66	LEU	0	-0.012	0.000	25.377	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	67	ARG	1	0.822	0.911	21.729	0.205	0.205	0.000	0.000	0.000	0.000
44	A	68	VAL	0	0.007	0.003	20.632	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	69	TYR	0	-0.019	-0.002	20.410	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	70	ARG	1	1.019	0.989	21.231	0.129	0.129	0.000	0.000	0.000	0.000
47	A	71	GLN	0	-0.036	-0.018	16.914	0.018	0.018	0.000	0.000	0.000	0.000
48	A	72	THR	0	-0.012	-0.004	16.308	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	73	GLU	-1	-0.906	-0.942	17.325	-0.168	-0.168	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.038	-0.013	14.648	0.007	0.007	0.000	0.000	0.000	0.000
51	A	75	ILE	0	-0.029	-0.017	11.784	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	76	TYR	0	0.024	0.013	13.880	0.006	0.006	0.000	0.000	0.000	0.000
53	A	77	VAL	0	0.038	0.016	16.028	0.030	0.030	0.000	0.000	0.000	0.000
54	A	78	TYR	0	-0.031	-0.011	7.602	0.129	0.129	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.000	-0.011	12.031	0.065	0.065	0.000	0.000	0.000	0.000
56	A	80	HIS	0	-0.007	0.007	12.961	0.077	0.077	0.000	0.000	0.000	0.000
57	A	81	LEU	0	0.008	-0.001	15.569	0.042	0.042	0.000	0.000	0.000	0.000
58	A	82	LYS	1	0.881	0.947	8.018	-0.447	-0.447	0.000	0.000	0.000	0.000
59	A	83	ASN	0	-0.005	-0.004	13.330	0.084	0.084	0.000	0.000	0.000	0.000
60	A	84	ASP	-1	-0.887	-0.947	15.227	0.049	0.049	0.000	0.000	0.000	0.000
61	A	85	GLN	0	-0.092	-0.047	15.031	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	86	ASP	-1	-0.946	-0.973	13.868	0.376	0.376	0.000	0.000	0.000	0.000
63	A	87	THR	0	0.022	0.013	15.183	0.012	0.012	0.000	0.000	0.000	0.000
64	A	88	GLY	0	0.022	0.011	17.532	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	89	ASN	0	-0.045	-0.005	10.440	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	90	THR	0	0.006	-0.006	11.893	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	91	ASP	-1	-0.898	-0.947	7.449	0.503	0.503	0.000	0.000	0.000	0.000
68	A	92	TYR	0	-0.033	-0.025	8.025	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	93	GLN	0	0.010	0.007	11.037	-0.126	-0.126	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.048	-0.026	9.950	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	95	LEU	0	-0.021	-0.010	6.517	-0.144	-0.144	0.000	0.000	0.000	0.000
72	A	96	TYR	0	0.002	0.000	9.981	-0.081	-0.081	0.000	0.000	0.000	0.000
73	A	97	ALA	0	0.020	0.019	13.548	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	98	ARG	1	0.908	0.954	9.713	0.584	0.584	0.000	0.000	0.000	0.000
75	A	99	ALA	0	0.017	-0.005	12.629	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	100	SER	0	0.021	0.013	14.199	0.025	0.025	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.016	0.000	16.811	0.003	0.003	0.000	0.000	0.000	0.000
78	A	102	LEU	0	-0.081	-0.032	14.540	0.008	0.008	0.000	0.000	0.000	0.000
79	A	103	PHE	0	0.069	0.031	17.468	0.010	0.010	0.000	0.000	0.000	0.000
80	A	104	SER	0	0.019	0.017	19.696	0.011	0.011	0.000	0.000	0.000	0.000
81	A	105	LYS	1	0.886	0.947	18.279	0.356	0.356	0.000	0.000	0.000	0.000
82	A	106	VAL	0	-0.024	-0.023	19.294	0.014	0.014	0.000	0.000	0.000	0.000
83	A	107	SER	0	-0.001	-0.014	22.383	0.021	0.021	0.000	0.000	0.000	0.000
84	A	108	GLU	-1	-0.909	-0.940	25.180	-0.137	-0.137	0.000	0.000	0.000	0.000
85	A	109	ALA	0	0.020	0.031	24.872	0.012	0.012	0.000	0.000	0.000	0.000
86	A	110	VAL	0	-0.024	-0.022	25.983	0.007	0.007	0.000	0.000	0.000	0.000
87	A	111	SER	0	-0.030	-0.030	28.042	0.013	0.013	0.000	0.000	0.000	0.000
88	A	112	TRP	0	-0.025	-0.017	29.806	0.015	0.015	0.000	0.000	0.000	0.000
89	A	113	PHE	0	0.023	-0.001	31.230	0.007	0.007	0.000	0.000	0.000	0.000
90	A	114	GLU	-1	-0.861	-0.942	32.853	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	115	PRO	0	-0.021	-0.013	34.965	0.006	0.006	0.000	0.000	0.000	0.000
92	A	116	GLU	-1	-0.885	-0.945	36.549	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	117	ILE	0	-0.016	-0.004	35.020	0.004	0.004	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.031	-0.009	38.738	0.005	0.005	0.000	0.000	0.000	0.000
95	A	119	GLN	0	-0.039	-0.013	41.229	0.002	0.002	0.000	0.000	0.000	0.000
96	A	120	LEU	0	-0.053	-0.005	41.099	0.003	0.003	0.000	0.000	0.000	0.000
97	A	121	SER	0	-0.007	-0.019	44.384	0.001	0.001	0.000	0.000	0.000	0.000
98	A	122	ASP	-1	-0.751	-0.893	45.468	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	123	ASP	-1	-0.915	-0.969	46.333	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	124	GLN	0	-0.068	-0.031	45.854	0.001	0.001	0.000	0.000	0.000	0.000
101	A	125	ILE	0	0.040	0.038	41.139	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	126	TRP	0	-0.008	-0.012	41.302	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	127	GLN	0	-0.059	-0.019	45.278	0.003	0.003	0.000	0.000	0.000	0.000
104	A	128	TYR	0	-0.005	-0.030	41.190	0.002	0.002	0.000	0.000	0.000	0.000
105	A	129	PHE	0	0.017	-0.001	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	130	LYS	1	0.865	0.944	43.049	0.045	0.045	0.000	0.000	0.000	0.000
107	A	131	GLU	-1	-0.996	-0.997	44.435	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	132	GLU	-1	-0.871	-0.938	38.792	-0.076	-0.076	0.000	0.000	0.000	0.000
109	A	133	PRO	0	0.051	0.023	40.297	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	134	LYS	1	0.917	0.967	34.757	0.088	0.088	0.000	0.000	0.000	0.000
111	A	135	LEU	0	0.023	0.008	35.909	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	136	GLU	-1	-0.847	-0.880	37.201	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	137	VAL	0	-0.064	-0.027	31.898	0.002	0.002	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.029	0.005	29.703	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	139	ARG	1	0.818	0.889	34.717	0.056	0.056	0.000	0.000	0.000	0.000
116	A	140	HIS	0	-0.076	-0.051	32.698	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	TYR	0	0.044	0.027	30.949	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	142	ILE	0	-0.001	-0.020	34.760	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	143	GLN	0	-0.045	-0.025	37.314	0.002	0.002	0.000	0.000	0.000	0.000
120	A	144	GLN	0	0.085	0.050	35.560	0.004	0.004	0.000	0.000	0.000	0.000
121	A	145	ILE	0	-0.014	-0.003	33.930	0.002	0.002	0.000	0.000	0.000	0.000
122	A	146	VAL	0	-0.049	-0.020	37.940	0.002	0.002	0.000	0.000	0.000	0.000
123	A	147	ASP	-1	-0.905	-0.945	41.234	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	148	ASN	0	-0.006	-0.010	37.197	0.008	0.008	0.000	0.000	0.000	0.000
125	A	149	ARG	1	0.817	0.902	40.707	0.055	0.055	0.000	0.000	0.000	0.000
126	A	150	ALA	0	-0.061	-0.032	42.677	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	151	HIS	1	0.812	0.899	39.625	0.050	0.050	0.000	0.000	0.000	0.000
128	A	152	VAL	0	0.012	0.032	36.795	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	153	LEU	0	-0.067	-0.022	37.371	0.004	0.004	0.000	0.000	0.000	0.000
130	A	154	SER	0	-0.022	-0.029	39.011	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	155	ALA	0	0.069	0.012	35.763	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	156	GLU	-1	-0.965	-0.979	35.167	-0.080	-0.080	0.000	0.000	0.000	0.000
133	A	157	GLN	0	0.014	0.008	35.691	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	158	GLU	-1	-0.707	-0.833	33.126	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	159	SER	0	-0.049	-0.021	31.079	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	160	LEU	0	-0.027	-0.025	30.621	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	161	LEU	0	-0.052	-0.033	31.107	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	162	ALA	0	-0.004	0.014	27.457	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.011	0.004	26.475	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	164	ALA	0	-0.047	-0.018	26.645	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	165	GLY	0	-0.001	-0.008	26.123	0.009	0.009	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.815	-0.924	20.159	-0.179	-0.179	0.000	0.000	0.000	0.000
143	A	167	ILE	0	-0.062	-0.031	24.162	0.012	0.012	0.000	0.000	0.000	0.000
144	A	168	PHE	0	-0.111	-0.071	27.249	0.011	0.011	0.000	0.000	0.000	0.000
145	A	169	ASP	-1	-0.850	-0.908	24.349	-0.082	-0.082	0.000	0.000	0.000	0.000
146	A	170	ALA	0	0.012	0.017	24.318	0.009	0.009	0.000	0.000	0.000	0.000
147	A	171	SER	0	-0.086	-0.057	25.223	0.008	0.008	0.000	0.000	0.000	0.000
148	A	172	SER	0	0.091	0.032	25.207	0.013	0.013	0.000	0.000	0.000	0.000
149	A	173	ASP	-1	-0.818	-0.895	21.434	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	174	THR	0	-0.094	-0.052	23.112	0.013	0.013	0.000	0.000	0.000	0.000
151	A	175	PHE	0	-0.007	-0.005	25.358	0.012	0.012	0.000	0.000	0.000	0.000
152	A	176	ALA	0	0.041	0.027	22.191	0.011	0.011	0.000	0.000	0.000	0.000
153	A	177	VAL	0	0.029	0.013	20.301	0.017	0.017	0.000	0.000	0.000	0.000
154	A	178	LEU	0	-0.023	-0.001	22.815	0.013	0.013	0.000	0.000	0.000	0.000
155	A	179	ASN	0	0.029	0.037	26.318	0.007	0.007	0.000	0.000	0.000	0.000
156	A	180	ASN	0	-0.044	-0.030	22.080	0.009	0.009	0.000	0.000	0.000	0.000
157	A	181	ALA	0	-0.024	0.002	20.848	0.018	0.018	0.000	0.000	0.000	0.000
158	A	182	ASP	-1	-0.940	-0.962	22.562	0.067	0.067	0.000	0.000	0.000	0.000
159	A	183	LEU	0	-0.102	-0.042	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	184	VAL	0	0.000	0.008	27.612	0.010	0.010	0.000	0.000	0.000	0.000
161	A	185	PHE	0	-0.032	-0.014	28.993	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	186	PRO	0	-0.022	-0.007	32.613	0.004	0.004	0.000	0.000	0.000	0.000
163	A	187	THR	0	0.011	-0.001	34.740	0.006	0.006	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.017	-0.008	36.212	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	189	GLU	-1	-0.949	-0.969	38.404	0.058	0.058	0.000	0.000	0.000	0.000
166	A	190	GLY	0	0.044	0.004	38.419	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	191	GLU	-1	-0.851	-0.942	38.750	0.063	0.063	0.000	0.000	0.000	0.000
168	A	192	ASN	0	-0.094	-0.040	39.755	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	193	GLY	0	0.002	0.008	41.659	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	194	GLU	-1	-0.930	-0.967	36.820	0.080	0.080	0.000	0.000	0.000	0.000
171	A	195	ILE	0	-0.034	-0.024	35.546	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	VAL	0	0.024	0.021	33.221	0.006	0.006	0.000	0.000	0.000	0.000
173	A	197	GLN	0	-0.055	-0.019	29.211	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	198	LEU	0	-0.006	0.006	31.289	0.004	0.004	0.000	0.000	0.000	0.000
175	A	199	SER	0	0.003	-0.015	27.053	0.006	0.006	0.000	0.000	0.000	0.000
176	A	200	HIS	0	0.033	-0.002	25.744	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	201	GLY	0	-0.024	0.002	26.035	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	202	VAL	0	0.025	0.012	26.732	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	203	TYR	0	0.004	-0.001	30.136	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	204	GLY	0	0.030	0.001	31.648	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	205	GLN	0	0.058	0.034	30.974	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	206	LEU	0	-0.002	0.001	34.036	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	207	LEU	0	-0.085	-0.050	36.127	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	208	GLU	-1	-0.914	-0.954	35.670	0.061	0.061	0.000	0.000	0.000	0.000
185	A	209	SER	0	0.017	0.035	39.004	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	210	THR	0	0.004	-0.019	40.489	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	211	ASP	-1	-0.863	-0.930	42.948	0.048	0.048	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.817	0.862	43.631	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	213	ARG	1	0.859	0.939	42.538	-0.055	-0.055	0.000	0.000	0.000	0.000
190	A	214	VAL	0	-0.005	0.006	39.320	0.000	0.000	0.000	0.000	0.000	0.000
191	A	215	ARG	1	0.841	0.910	40.479	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	216	GLU	-1	-0.924	-0.939	41.174	0.035	0.035	0.000	0.000	0.000	0.000
193	A	217	ALA	0	-0.021	-0.022	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	218	ALA	0	0.029	0.018	36.708	0.001	0.001	0.000	0.000	0.000	0.000
195	A	219	PHE	0	-0.007	-0.001	37.580	0.000	0.000	0.000	0.000	0.000	0.000
196	A	220	LYS	1	0.864	0.912	39.335	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	221	GLY	0	0.009	0.014	38.033	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	222	LEU	0	-0.017	0.011	32.322	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	223	TYR	0	0.038	-0.013	35.913	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	224	SER	0	-0.066	-0.028	38.303	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	225	VAL	0	0.040	0.016	32.743	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	226	TYR	0	-0.013	-0.058	30.257	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.958	-0.968	36.225	0.019	0.019	0.000	0.000	0.000	0.000
204	A	228	GLN	0	-0.065	-0.025	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	229	PHE	0	-0.034	-0.020	33.197	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	230	ARG	1	0.965	0.989	35.481	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	231	ASN	0	0.002	-0.012	37.822	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	232	THR	0	0.011	0.010	31.776	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	233	PHE	0	0.077	0.035	29.822	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	234	ALA	0	0.004	0.017	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	235	SER	0	-0.055	-0.009	34.599	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	236	THR	0	0.014	0.012	29.575	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	237	LEU	0	0.031	0.025	32.048	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	238	GLY	0	0.041	0.008	33.737	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	239	THR	0	-0.097	-0.061	31.993	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	240	HIS	0	-0.004	0.013	29.025	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	241	ILE	0	0.037	0.013	32.512	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	LYS	1	0.838	0.892	35.996	0.024	0.024	0.000	0.000	0.000	0.000
219	A	243	GLY	0	-0.013	0.002	33.384	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	244	HIS	0	-0.013	-0.016	32.403	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	245	ASN	0	-0.020	-0.026	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	246	PHE	0	-0.065	-0.024	35.601	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	LYS	1	0.968	0.973	29.611	0.075	0.075	0.000	0.000	0.000	0.000
224	A	248	ALA	0	0.049	0.036	36.706	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	249	LYS	1	0.936	0.971	39.433	0.038	0.038	0.000	0.000	0.000	0.000
226	A	250	VAL	0	-0.087	-0.049	37.750	0.000	0.000	0.000	0.000	0.000	0.000
227	A	251	ARG	1	0.838	0.909	33.202	0.075	0.075	0.000	0.000	0.000	0.000
228	A	252	ASN	0	-0.064	-0.021	40.270	0.002	0.002	0.000	0.000	0.000	0.000
229	A	253	TYR	0	-0.007	0.002	38.171	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	254	SER	0	-0.075	-0.039	43.240	0.001	0.001	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.039	0.010	43.485	0.002	0.002	0.000	0.000	0.000	0.000
232	A	256	ALA	0	0.048	0.016	38.391	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	257	ARG	1	0.793	0.902	38.740	0.016	0.016	0.000	0.000	0.000	0.000
234	A	258	GLU	-1	-0.864	-0.922	40.034	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	259	ALA	0	-0.017	-0.019	37.832	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	260	SER	0	-0.068	-0.054	34.924	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	261	LEU	0	-0.006	-0.014	36.241	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	262	SER	0	-0.018	0.002	38.755	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	263	ASN	0	-0.041	-0.001	33.512	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ASN	0	0.027	0.013	33.167	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	265	HIS	0	-0.063	-0.048	36.765	0.002	0.002	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.030	-0.005	37.327	0.004	0.004	0.000	0.000	0.000	0.000
243	A	267	PRO	0	-0.001	-0.004	41.336	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	268	GLU	-1	-0.786	-0.903	43.960	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	269	SER	0	0.004	0.003	45.369	0.002	0.002	0.000	0.000	0.000	0.000
246	A	270	VAL	0	0.025	0.018	42.234	0.002	0.002	0.000	0.000	0.000	0.000
247	A	271	TYR	0	-0.047	-0.043	39.633	0.002	0.002	0.000	0.000	0.000	0.000
248	A	272	ASP	-1	-0.855	-0.928	44.417	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	273	THR	0	-0.004	0.003	47.992	0.002	0.002	0.000	0.000	0.000	0.000
250	A	274	LEU	0	-0.021	-0.006	42.210	0.002	0.002	0.000	0.000	0.000	0.000
251	A	275	VAL	0	0.003	-0.003	45.079	0.002	0.002	0.000	0.000	0.000	0.000
252	A	276	ASP	-1	-0.891	-0.937	47.342	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	277	VAL	0	-0.038	-0.025	49.605	0.001	0.001	0.000	0.000	0.000	0.000
254	A	278	VAL	0	0.010	0.004	45.692	0.002	0.002	0.000	0.000	0.000	0.000
255	A	279	ASN	0	-0.058	-0.063	48.826	0.002	0.002	0.000	0.000	0.000	0.000
256	A	280	LYS	1	0.901	0.966	51.419	0.000	0.000	0.000	0.000	0.000	0.000
257	A	281	HIS	0	-0.044	-0.036	51.538	0.001	0.001	0.000	0.000	0.000	0.000
258	A	282	LEU	0	0.005	0.020	49.030	0.001	0.001	0.000	0.000	0.000	0.000
259	A	283	PRO	0	-0.016	-0.004	52.197	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	LEU	0	0.008	0.012	52.018	0.001	0.001	0.000	0.000	0.000	0.000
261	A	285	LEU	0	0.035	0.024	46.586	0.002	0.002	0.000	0.000	0.000	0.000
262	A	286	HIS	0	-0.050	-0.020	50.499	0.001	0.001	0.000	0.000	0.000	0.000
263	A	287	ARG	1	0.832	0.878	53.132	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	288	TYR	0	-0.035	-0.022	45.993	0.001	0.001	0.000	0.000	0.000	0.000
265	A	289	MET	0	-0.023	-0.012	46.827	0.002	0.002	0.000	0.000	0.000	0.000
266	A	290	GLU	-1	-0.916	-0.973	51.072	0.017	0.017	0.000	0.000	0.000	0.000
267	A	291	LEU	0	-0.044	-0.006	52.171	0.001	0.001	0.000	0.000	0.000	0.000
268	A	292	ARG	1	0.917	0.956	44.273	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	293	LYS	1	0.906	0.964	50.888	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	294	ARG	1	0.928	0.951	53.034	-0.018	-0.018	0.000	0.000	0.000	0.000
271	A	295	LEU	0	0.004	0.006	50.990	0.000	0.000	0.000	0.000	0.000	0.000
272	A	296	LEU	0	-0.025	-0.011	47.535	0.001	0.001	0.000	0.000	0.000	0.000
273	A	297	GLU	-1	-0.955	-0.958	51.710	0.028	0.028	0.000	0.000	0.000	0.000
274	A	298	VAL	0	-0.081	-0.028	50.648	0.000	0.000	0.000	0.000	0.000	0.000
275	A	299	GLU	-1	-0.945	-0.976	54.028	0.020	0.020	0.000	0.000	0.000	0.000
276	A	300	LYS	1	0.832	0.899	53.415	-0.021	-0.021	0.000	0.000	0.000	0.000
277	A	301	LEU	0	0.047	0.042	48.622	0.002	0.002	0.000	0.000	0.000	0.000
278	A	302	HIS	1	0.857	0.930	47.112	-0.029	-0.029	0.000	0.000	0.000	0.000
279	A	303	MET	0	0.063	0.037	42.644	0.001	0.001	0.000	0.000	0.000	0.000
280	A	304	TYR	0	-0.033	-0.017	42.136	0.001	0.001	0.000	0.000	0.000	0.000
281	A	305	ASP	-1	-0.728	-0.831	43.159	0.037	0.037	0.000	0.000	0.000	0.000
282	A	306	LEU	0	-0.053	-0.034	42.899	0.000	0.000	0.000	0.000	0.000	0.000
283	A	307	TYR	0	0.021	0.009	38.677	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	308	THR	0	-0.017	0.026	40.116	0.002	0.002	0.000	0.000	0.000	0.000
285	A	309	PRO	0	0.032	0.003	41.387	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	310	VAL	0	-0.004	-0.005	43.883	0.000	0.000	0.000	0.000	0.000	0.000
287	A	311	LEU	0	-0.005	-0.012	46.720	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	312	GLY	0	-0.051	-0.017	44.656	0.000	0.000	0.000	0.000	0.000	0.000
289	A	313	GLU	-1	-0.872	-0.931	41.355	0.051	0.051	0.000	0.000	0.000	0.000
290	A	314	ALA	0	0.022	0.023	44.646	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	315	PRO	0	-0.037	-0.030	45.819	0.002	0.002	0.000	0.000	0.000	0.000
292	A	316	ILE	0	0.003	-0.001	44.077	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	317	THR	0	-0.021	-0.026	42.153	0.001	0.001	0.000	0.000	0.000	0.000
294	A	318	PHE	0	-0.011	0.006	39.841	0.003	0.003	0.000	0.000	0.000	0.000
295	A	319	THR	0	-0.014	-0.013	34.573	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	320	TYR	0	0.012	0.000	35.286	0.002	0.002	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.948	-0.970	37.431	0.056	0.056	0.000	0.000	0.000	0.000
298	A	322	GLU	-1	-0.984	-0.992	39.057	0.038	0.038	0.000	0.000	0.000	0.000
299	A	323	ALA	0	0.075	0.045	38.895	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	324	LYS	1	0.857	0.932	35.398	-0.041	-0.041	0.000	0.000	0.000	0.000
301	A	325	GLU	-1	-0.864	-0.928	40.022	0.025	0.025	0.000	0.000	0.000	0.000
302	A	326	LYS	1	0.992	0.982	43.435	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	327	ALA	0	-0.001	0.007	39.441	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	328	LEU	0	-0.009	-0.025	39.561	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	329	GLU	-1	-0.950	-0.964	42.801	0.020	0.020	0.000	0.000	0.000	0.000
306	A	330	ALA	0	0.006	0.003	43.659	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	331	LEU	0	0.009	-0.006	39.148	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	332	LYS	1	0.974	1.009	43.736	-0.019	-0.019	0.000	0.000	0.000	0.000
309	A	333	PRO	0	-0.014	-0.002	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	334	MET	0	-0.023	-0.008	41.673	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	335	GLY	0	-0.035	-0.023	44.954	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	336	GLU	-1	-0.970	-0.995	44.999	0.008	0.008	0.000	0.000	0.000	0.000
313	A	337	GLU	-1	-0.955	-0.994	42.734	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	338	TYR	0	0.018	-0.004	37.700	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	339	MET	0	-0.043	-0.005	39.896	0.002	0.002	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.059	-0.011	40.916	0.002	0.002	0.000	0.000	0.000	0.000
317	A	341	ILE	0	-0.042	-0.005	36.098	0.002	0.002	0.000	0.000	0.000	0.000
318	A	382	THR	0	-0.045	-0.031	38.033	0.000	0.000	0.000	0.000	0.000	0.000
319	A	383	LEU	0	0.021	-0.001	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	384	ASP	-1	-0.803	-0.907	36.685	0.048	0.048	0.000	0.000	0.000	0.000
321	A	385	GLN	0	-0.026	-0.016	33.802	0.001	0.001	0.000	0.000	0.000	0.000
322	A	386	LEU	0	-0.031	-0.003	35.572	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	387	PHE	0	0.025	-0.008	37.718	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	388	THR	0	0.007	0.027	31.238	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	389	LEU	0	-0.011	-0.005	33.182	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	390	VAL	0	-0.016	-0.024	34.435	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	391	HIS	0	0.002	0.019	31.015	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	392	GLU	-1	-0.903	-0.966	28.234	0.058	0.058	0.000	0.000	0.000	0.000
329	A	393	MET	0	-0.068	-0.036	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	394	GLY	0	0.083	0.059	33.886	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	395	HIS	0	0.014	0.004	25.926	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	396	SER	0	-0.059	-0.026	29.713	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	397	VAL	0	0.002	0.000	30.751	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	398	HIS	0	-0.003	-0.011	30.821	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	399	SER	0	-0.029	-0.029	27.724	-0.007	-0.007	0.000	0.000	0.000	0.000
336	A	400	TYR	0	-0.101	-0.034	29.483	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	401	PHE	0	-0.022	-0.013	31.508	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	402	THR	0	-0.066	0.011	27.522	-0.008	-0.008	0.000	0.000	0.000	0.000
339	A	415	ILE	0	0.062	0.022	26.819	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	416	PHE	0	0.054	0.020	29.698	0.005	0.005	0.000	0.000	0.000	0.000
341	A	417	LEU	0	-0.002	-0.007	33.144	0.003	0.003	0.000	0.000	0.000	0.000
342	A	418	ALA	0	-0.005	0.012	30.285	0.001	0.001	0.000	0.000	0.000	0.000
343	A	419	GLU	-1	-0.875	-0.932	31.033	0.021	0.021	0.000	0.000	0.000	0.000
344	A	420	ILE	0	-0.020	-0.007	33.301	0.004	0.004	0.000	0.000	0.000	0.000
345	A	421	ALA	0	-0.004	0.029	34.581	0.002	0.002	0.000	0.000	0.000	0.000
346	A	422	SER	0	0.004	0.019	32.663	0.001	0.001	0.000	0.000	0.000	0.000
347	A	423	THR	0	0.010	-0.015	35.249	0.003	0.003	0.000	0.000	0.000	0.000
348	A	424	THR	0	-0.067	-0.063	37.887	0.000	0.000	0.000	0.000	0.000	0.000
349	A	425	ASN	0	0.000	-0.003	37.525	0.002	0.002	0.000	0.000	0.000	0.000
350	A	426	GLU	-1	-0.826	-0.921	37.175	0.032	0.032	0.000	0.000	0.000	0.000
351	A	427	ASN	0	-0.048	-0.025	40.061	0.002	0.002	0.000	0.000	0.000	0.000
352	A	428	ILE	0	-0.028	-0.010	42.904	0.000	0.000	0.000	0.000	0.000	0.000
353	A	429	LEU	0	0.005	0.008	40.620	0.000	0.000	0.000	0.000	0.000	0.000
354	A	430	THR	0	-0.046	-0.031	43.264	0.001	0.001	0.000	0.000	0.000	0.000
355	A	431	GLU	-1	-0.896	-0.951	45.456	0.015	0.015	0.000	0.000	0.000	0.000
356	A	432	TYR	0	-0.014	-0.011	46.666	0.000	0.000	0.000	0.000	0.000	0.000
357	A	433	LEU	0	-0.005	-0.004	44.161	0.000	0.000	0.000	0.000	0.000	0.000
358	A	434	LEU	0	0.000	0.003	48.566	0.000	0.000	0.000	0.000	0.000	0.000
359	A	435	GLU	-1	-0.939	-0.942	51.308	0.013	0.013	0.000	0.000	0.000	0.000
360	A	436	THR	0	-0.100	-0.054	50.562	0.000	0.000	0.000	0.000	0.000	0.000
361	A	437	GLU	-1	-0.935	-0.961	49.400	0.029	0.029	0.000	0.000	0.000	0.000
362	A	438	LYS	1	0.931	0.955	52.662	-0.024	-0.024	0.000	0.000	0.000	0.000
363	A	439	ASP	-1	-0.911	-0.970	53.153	0.029	0.029	0.000	0.000	0.000	0.000
364	A	440	PRO	0	0.029	0.014	53.503	0.001	0.001	0.000	0.000	0.000	0.000
365	A	441	ARG	1	0.962	0.982	51.222	-0.030	-0.030	0.000	0.000	0.000	0.000
366	A	442	VAL	0	0.030	0.023	48.259	0.001	0.001	0.000	0.000	0.000	0.000
367	A	443	ARG	1	0.758	0.853	49.308	-0.020	-0.020	0.000	0.000	0.000	0.000
368	A	444	ALA	0	0.034	0.016	50.474	0.000	0.000	0.000	0.000	0.000	0.000
369	A	445	TYR	0	-0.018	0.001	40.784	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	446	VAL	0	0.038	0.007	45.631	0.000	0.000	0.000	0.000	0.000	0.000
371	A	447	LEU	0	-0.017	-0.005	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	448	ASN	0	0.034	0.014	45.560	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	449	HIS	0	-0.003	0.027	38.786	0.000	0.000	0.000	0.000	0.000	0.000
374	A	450	TYR	0	0.061	0.021	42.644	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	451	LEU	0	-0.057	-0.030	44.233	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	452	ASP	-1	-0.915	-0.950	41.048	0.033	0.033	0.000	0.000	0.000	0.000
377	A	453	GLY	0	0.073	0.036	39.819	0.000	0.000	0.000	0.000	0.000	0.000
378	A	454	PHE	0	-0.020	-0.010	40.545	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	455	LYS	1	0.956	0.976	41.159	-0.030	-0.030	0.000	0.000	0.000	0.000
380	A	456	GLY	0	-0.050	-0.027	39.232	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	457	THR	0	0.022	-0.005	37.076	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	458	VAL	0	0.007	0.012	39.161	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	459	PHE	0	0.034	0.023	42.345	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	460	ARG	1	0.883	0.953	36.093	-0.029	-0.029	0.000	0.000	0.000	0.000
385	A	461	GLN	0	0.020	0.012	35.619	-0.004	-0.004	0.000	0.000	0.000	0.000
386	A	462	THR	0	0.038	0.003	39.041	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	463	GLN	0	-0.023	-0.003	41.952	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	464	PHE	0	-0.053	-0.036	35.831	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	465	ALA	0	0.050	0.030	39.559	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	466	GLU	-1	-0.774	-0.847	40.435	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	467	PHE	0	-0.010	-0.029	39.654	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	468	GLU	-1	-0.823	-0.918	35.435	-0.017	-0.017	0.000	0.000	0.000	0.000
393	A	469	HIS	0	0.050	0.046	39.497	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	470	PHE	0	-0.012	0.003	42.183	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	471	MET	0	-0.014	-0.001	37.427	0.000	0.000	0.000	0.000	0.000	0.000
396	A	472	HIS	0	0.023	0.016	36.565	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	473	THR	0	0.016	-0.002	41.316	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	474	GLU	-1	-0.840	-0.879	44.626	-0.011	-0.011	0.000	0.000	0.000	0.000
399	A	475	ASP	-1	-0.795	-0.880	41.070	-0.026	-0.026	0.000	0.000	0.000	0.000
400	A	476	GLU	-1	-0.920	-0.958	43.459	-0.024	-0.024	0.000	0.000	0.000	0.000
401	A	477	LYS	1	0.793	0.909	44.682	0.012	0.012	0.000	0.000	0.000	0.000
402	A	478	GLY	0	-0.046	-0.015	46.207	0.001	0.001	0.000	0.000	0.000	0.000
403	A	479	VAL	0	-0.080	-0.036	46.744	0.001	0.001	0.000	0.000	0.000	0.000
404	A	480	PRO	0	-0.042	-0.029	44.340	0.000	0.000	0.000	0.000	0.000	0.000
405	A	481	LEU	0	0.053	0.035	39.701	0.002	0.002	0.000	0.000	0.000	0.000
406	A	482	THR	0	-0.007	-0.001	41.072	0.001	0.001	0.000	0.000	0.000	0.000
407	A	483	SER	0	0.064	0.008	40.257	0.001	0.001	0.000	0.000	0.000	0.000
408	A	484	GLU	-1	-1.007	-0.968	41.910	0.005	0.005	0.000	0.000	0.000	0.000
409	A	485	TYR	0	-0.030	-0.051	45.275	0.002	0.002	0.000	0.000	0.000	0.000
410	A	486	LEU	0	0.026	0.010	39.406	0.000	0.000	0.000	0.000	0.000	0.000
411	A	487	SER	0	0.013	-0.011	42.777	0.002	0.002	0.000	0.000	0.000	0.000
412	A	488	ASP	-1	-0.893	-0.946	44.203	0.008	0.008	0.000	0.000	0.000	0.000
413	A	489	SER	0	-0.073	-0.032	45.489	0.000	0.000	0.000	0.000	0.000	0.000
414	A	490	TYR	0	-0.032	-0.025	40.353	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	491	GLY	0	-0.001	-0.015	44.678	0.001	0.001	0.000	0.000	0.000	0.000
416	A	492	LYS	1	0.921	0.961	46.975	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	493	LEU	0	-0.019	0.013	44.036	0.000	0.000	0.000	0.000	0.000	0.000
418	A	494	ASN	0	0.053	0.006	44.114	0.001	0.001	0.000	0.000	0.000	0.000
419	A	495	ALA	0	0.029	0.023	46.613	0.001	0.001	0.000	0.000	0.000	0.000
420	A	496	LYS	1	0.786	0.892	49.532	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	497	TYR	0	-0.021	-0.038	45.743	0.000	0.000	0.000	0.000	0.000	0.000
422	A	498	TYR	0	-0.014	-0.023	42.763	0.002	0.002	0.000	0.000	0.000	0.000
423	A	499	GLY	0	-0.012	0.008	49.411	0.001	0.001	0.000	0.000	0.000	0.000
424	A	500	PRO	0	-0.019	-0.029	52.741	0.001	0.001	0.000	0.000	0.000	0.000
425	A	501	ALA	0	-0.008	0.008	53.103	0.001	0.001	0.000	0.000	0.000	0.000
426	A	502	VAL	0	-0.064	-0.028	47.736	0.002	0.002	0.000	0.000	0.000	0.000
427	A	503	GLU	-1	-0.927	-0.983	50.724	0.018	0.018	0.000	0.000	0.000	0.000
428	A	504	GLU	-1	-0.943	-0.977	49.452	0.013	0.013	0.000	0.000	0.000	0.000
429	A	505	ASP	-1	-0.828	-0.896	45.938	0.027	0.027	0.000	0.000	0.000	0.000
430	A	506	PRO	0	-0.003	-0.014	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	507	GLU	-1	-0.840	-0.938	41.914	0.028	0.028	0.000	0.000	0.000	0.000
432	A	508	ILE	0	-0.008	0.003	40.858	0.000	0.000	0.000	0.000	0.000	0.000
433	A	509	LYS	1	0.889	0.944	42.405	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	510	PHE	0	0.020	-0.007	39.354	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	511	GLU	-1	-0.840	-0.887	37.118	0.028	0.028	0.000	0.000	0.000	0.000
436	A	512	TRP	0	0.005	-0.003	36.159	0.001	0.001	0.000	0.000	0.000	0.000
437	A	513	SER	0	-0.075	-0.046	35.112	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	514	ARG	1	0.974	0.981	32.053	-0.042	-0.042	0.000	0.000	0.000	0.000
439	A	515	ILE	0	-0.050	-0.016	31.282	0.006	0.006	0.000	0.000	0.000	0.000
440	A	516	PRO	0	0.058	0.019	27.215	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	517	HIS	0	0.025	0.009	29.359	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	518	PHE	0	-0.039	-0.013	31.189	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	519	TYR	0	-0.004	-0.009	28.311	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	520	TYR	0	-0.014	0.010	25.846	-0.006	-0.006	0.000	0.000	0.000	0.000
445	A	521	ASN	0	0.068	0.006	30.021	0.001	0.001	0.000	0.000	0.000	0.000
446	A	522	TYR	0	-0.016	-0.003	32.898	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	523	TYR	0	0.019	0.019	28.865	-0.003	-0.003	0.000	0.000	0.000	0.000
448	A	524	VAL	0	0.045	0.006	33.756	0.002	0.002	0.000	0.000	0.000	0.000
449	A	525	PHE	0	0.032	0.012	35.315	0.003	0.003	0.000	0.000	0.000	0.000
450	A	526	GLN	0	-0.001	-0.006	34.388	0.001	0.001	0.000	0.000	0.000	0.000
451	A	527	TYR	0	0.017	0.013	30.660	0.001	0.001	0.000	0.000	0.000	0.000
452	A	528	SER	0	0.018	-0.001	36.546	0.001	0.001	0.000	0.000	0.000	0.000
453	A	529	THR	0	-0.003	0.001	39.805	0.001	0.001	0.000	0.000	0.000	0.000
454	A	530	GLY	0	0.073	0.032	37.925	0.000	0.000	0.000	0.000	0.000	0.000
455	A	531	PHE	0	0.026	0.024	39.006	0.000	0.000	0.000	0.000	0.000	0.000
456	A	532	SER	0	-0.006	-0.004	40.343	0.001	0.001	0.000	0.000	0.000	0.000
457	A	533	ALA	0	-0.015	-0.010	41.135	0.000	0.000	0.000	0.000	0.000	0.000
458	A	534	ALA	0	0.041	0.018	39.707	0.000	0.000	0.000	0.000	0.000	0.000
459	A	535	SER	0	-0.053	-0.030	41.778	0.001	0.001	0.000	0.000	0.000	0.000
460	A	536	ALA	0	0.002	-0.010	45.016	0.000	0.000	0.000	0.000	0.000	0.000
461	A	537	LEU	0	-0.018	-0.019	41.812	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	538	ALA	0	0.032	0.018	44.209	0.000	0.000	0.000	0.000	0.000	0.000
463	A	539	LYS	1	0.929	0.981	45.891	-0.002	-0.002	0.000	0.000	0.000	0.000
464	A	540	LYS	1	0.895	0.956	48.624	0.003	0.003	0.000	0.000	0.000	0.000
465	A	541	ILE	0	-0.011	-0.006	44.519	0.000	0.000	0.000	0.000	0.000	0.000
466	A	542	LEU	0	-0.026	-0.022	47.651	0.000	0.000	0.000	0.000	0.000	0.000
467	A	543	ASN	0	-0.030	0.004	50.476	0.001	0.001	0.000	0.000	0.000	0.000
468	A	544	GLN	0	-0.052	-0.034	52.396	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	545	GLU	-1	-0.904	-0.949	52.471	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	546	PRO	0	-0.055	-0.031	52.941	0.000	0.000	0.000	0.000	0.000	0.000
471	A	547	GLU	-1	-0.882	-0.936	51.599	-0.006	-0.006	0.000	0.000	0.000	0.000
472	A	548	ALA	0	-0.035	-0.017	49.200	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	549	LEU	0	0.004	-0.003	45.984	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	550	GLU	-1	-0.949	-0.965	45.779	-0.010	-0.010	0.000	0.000	0.000	0.000
475	A	551	ASN	0	0.016	0.000	45.653	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	552	TYR	0	0.046	0.025	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	553	LEU	0	0.045	0.008	41.420	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	554	ALA	0	-0.069	-0.039	40.709	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	555	TYR	0	-0.056	-0.046	36.234	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	556	LEU	0	-0.043	-0.014	36.640	-0.002	-0.002	0.000	0.000	0.000	0.000
481	A	557	LYS	1	0.901	0.947	36.156	0.014	0.014	0.000	0.000	0.000	0.000
482	A	558	ALA	0	-0.088	-0.020	37.141	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	559	GLY	0	0.083	0.031	33.658	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	560	ASN	0	-0.055	-0.034	28.179	0.000	0.000	0.000	0.000	0.000	0.000
485	A	561	SER	0	0.025	0.004	32.446	-0.005	-0.005	0.000	0.000	0.000	0.000
486	A	562	ASP	-1	-0.791	-0.882	33.362	-0.063	-0.063	0.000	0.000	0.000	0.000
487	A	563	TYR	0	-0.043	-0.017	35.432	0.001	0.001	0.000	0.000	0.000	0.000
488	A	564	PRO	0	0.040	0.019	36.588	0.004	0.004	0.000	0.000	0.000	0.000
489	A	565	VAL	0	0.065	0.018	38.630	0.004	0.004	0.000	0.000	0.000	0.000
490	A	566	GLU	-1	-0.885	-0.945	41.988	-0.028	-0.028	0.000	0.000	0.000	0.000
491	A	567	VAL	0	-0.078	-0.026	38.402	0.002	0.002	0.000	0.000	0.000	0.000
492	A	568	MET	0	0.019	0.009	39.573	0.003	0.003	0.000	0.000	0.000	0.000
493	A	569	LYS	1	0.936	0.974	43.086	0.020	0.020	0.000	0.000	0.000	0.000
494	A	570	LYS	1	0.873	0.929	42.480	0.028	0.028	0.000	0.000	0.000	0.000
495	A	571	ALA	0	0.003	0.016	43.554	0.001	0.001	0.000	0.000	0.000	0.000
496	A	572	GLY	0	-0.001	0.004	45.679	0.002	0.002	0.000	0.000	0.000	0.000
497	A	573	VAL	0	-0.046	-0.030	45.151	0.002	0.002	0.000	0.000	0.000	0.000
498	A	574	ASP	-1	-0.849	-0.886	46.299	-0.016	-0.016	0.000	0.000	0.000	0.000
499	A	575	MET	0	0.009	0.001	40.861	0.000	0.000	0.000	0.000	0.000	0.000
500	A	576	THR	0	-0.090	-0.088	46.241	0.000	0.000	0.000	0.000	0.000	0.000
501	A	577	GLN	0	-0.029	-0.010	48.624	0.002	0.002	0.000	0.000	0.000	0.000
502	A	578	ALA	0	0.092	0.028	49.883	0.000	0.000	0.000	0.000	0.000	0.000
503	A	579	ALA	0	0.001	0.011	51.374	0.001	0.001	0.000	0.000	0.000	0.000
504	A	580	TYR	0	0.016	0.012	44.048	0.001	0.001	0.000	0.000	0.000	0.000
505	A	581	ILE	0	0.007	0.008	46.290	0.001	0.001	0.000	0.000	0.000	0.000
506	A	582	GLU	-1	-0.944	-0.990	48.743	0.000	0.000	0.000	0.000	0.000	0.000
507	A	583	ASP	-1	-0.910	-0.954	50.592	0.002	0.002	0.000	0.000	0.000	0.000
508	A	584	ALA	0	-0.037	-0.010	46.936	0.002	0.002	0.000	0.000	0.000	0.000
509	A	585	MET	0	-0.020	-0.006	47.920	0.002	0.002	0.000	0.000	0.000	0.000
510	A	586	SER	0	0.027	0.022	51.004	0.001	0.001	0.000	0.000	0.000	0.000
511	A	587	MET	0	-0.030	-0.013	48.319	0.001	0.001	0.000	0.000	0.000	0.000
512	A	588	PHE	0	-0.038	-0.012	46.972	0.001	0.001	0.000	0.000	0.000	0.000
513	A	589	GLU	-1	-0.926	-0.969	50.544	0.010	0.010	0.000	0.000	0.000	0.000
514	A	590	GLN	0	-0.047	-0.025	54.113	0.000	0.000	0.000	0.000	0.000	0.000
515	A	591	ARG	1	0.930	0.970	46.966	-0.015	-0.015	0.000	0.000	0.000	0.000
516	A	592	LEU	0	-0.008	0.009	52.237	0.001	0.001	0.000	0.000	0.000	0.000
517	A	593	ASN	0	0.039	0.025	53.401	0.001	0.001	0.000	0.000	0.000	0.000
518	A	594	GLU	-1	-0.826	-0.898	54.764	0.018	0.018	0.000	0.000	0.000	0.000
519	A	595	LEU	0	-0.026	-0.014	50.546	0.001	0.001	0.000	0.000	0.000	0.000
520	A	596	GLU	-1	-0.872	-0.944	54.550	0.017	0.017	0.000	0.000	0.000	0.000
521	A	597	GLU	-1	-0.926	-0.960	57.274	0.014	0.014	0.000	0.000	0.000	0.000
522	A	598	LEU	0	-0.140	-0.070	54.293	0.000	0.000	0.000	0.000	0.000	0.000
523	A	599	ILE	0	-0.026	-0.029	53.699	0.001	0.001	0.000	0.000	0.000	0.000
524	A	600	ASP	-1	-0.919	-0.942	57.669	0.018	0.018	0.000	0.000	0.000	0.000
525	A	601	ARG	1	0.803	0.906	60.355	-0.017	-0.017	0.000	0.000	0.000	0.000
526	A	602	GLU	-1	-1.016	-0.988	57.085	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)