FMO DATABASE

FMODB ID: 4J43N

Calculation Name: 5JLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JLD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I5M2

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	559
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11972812.008574
FMO2-HF: Nuclear repulsion	11743849.630802
FMO2-HF: Total energy	-228962.377772
FMO2-MP2: Total energy	-229625.123937

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:1:ALA)

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

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.
-8.248	-4.142	0.614	-2.043	-2.678	-0.008

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.005

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	3	THR	0	0.001	0.002	3.812	-1.291	-0.055	-0.018	-0.516	-0.703	0.001
4	A	4	MET	0	-0.061	-0.015	6.128	0.541	0.541	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.795	-0.877	9.114	-0.101	-0.101	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.001	0.010	12.367	0.016	0.016	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.055	0.022	15.383	0.040	0.040	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.008	-0.005	17.835	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.943	0.968	17.932	0.234	0.234	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.870	0.960	16.264	0.036	0.036	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.030	0.009	19.925	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.877	0.950	23.046	0.115	0.115	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.023	-0.017	21.952	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.000	0.014	22.381	0.007	0.007	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.005	-0.016	25.661	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.006	0.017	27.458	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.020	0.001	25.435	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.025	-0.014	29.426	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.023	0.007	31.862	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.019	-0.011	32.177	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.910	0.965	33.254	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.095	-0.010	35.188	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.022	-0.028	37.340	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.049	0.024	37.416	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.039	-0.023	37.924	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.020	0.012	36.946	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.019	-0.013	36.377	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.876	-0.934	34.843	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.898	-0.934	29.476	-0.093	-0.093	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.003	-0.012	28.667	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.012	-0.018	28.867	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.024	-0.005	24.640	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.028	-0.017	26.839	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.047	-0.039	21.072	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.017	0.016	27.172	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.003	-0.009	29.150	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.073	0.033	25.880	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.905	0.954	29.582	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.057	-0.041	32.205	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.028	0.024	29.360	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.017	0.008	23.905	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.032	-0.047	20.194	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.007	-0.027	26.354	0.012	0.012	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.022	0.032	29.120	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.091	0.028	31.081	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.023	-0.042	32.553	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.055	0.043	35.469	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.015	0.001	38.114	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.006	-0.023	37.549	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.049	0.039	36.740	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.012	0.009	40.888	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.897	0.940	41.938	0.043	0.043	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.910	0.968	41.229	0.043	0.043	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.074	0.032	41.199	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.016	-0.001	46.032	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.866	0.919	47.151	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.885	-0.943	48.654	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.008	44.345	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.054	-0.026	48.416	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.024	0.024	43.481	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.855	-0.952	48.160	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.019	-0.018	45.550	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.057	0.021	41.832	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.000	0.000	40.727	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.902	0.960	41.187	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.006	0.022	39.205	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.050	-0.041	36.951	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.787	-0.890	36.791	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.022	0.007	38.104	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.031	0.013	33.235	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.007	-0.004	33.282	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.065	-0.038	33.628	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.031	-0.042	33.940	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.064	-0.024	28.228	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.030	-0.018	29.005	0.004	0.004	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.882	-0.949	23.779	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.014	0.006	23.000	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.017	-0.011	19.401	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.038	-0.015	22.236	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.941	-0.971	25.294	0.030	0.030	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.895	-0.957	26.979	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.006	-0.007	28.887	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.906	0.969	31.182	0.005	0.005	0.000	0.000	0.000	0.000
84	A	84	SER	0	0.014	0.008	34.442	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.003	-0.012	37.077	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.031	0.019	39.323	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.028	-0.024	40.172	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.047	0.020	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.072	-0.024	34.649	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.007	0.011	31.376	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.058	-0.022	30.514	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.055	0.019	25.681	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.942	0.980	25.873	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.004	-0.003	19.304	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.064	0.019	21.889	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.924	0.935	21.015	-0.115	-0.115	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.896	-0.940	19.640	0.194	0.194	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.006	-0.009	15.113	0.024	0.024	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.012	-0.003	16.006	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.757	-0.870	15.276	0.139	0.139	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.039	0.013	13.273	0.065	0.065	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.101	-0.072	11.776	0.092	0.092	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.003	-0.010	10.387	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.882	0.949	10.196	-0.352	-0.352	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.921	0.959	7.174	0.061	0.061	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.021	0.001	5.506	0.367	0.367	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.029	-0.004	6.262	-0.414	-0.414	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.035	0.013	2.482	0.333	0.929	0.518	-0.392	-0.722	0.001
109	A	109	GLY	0	-0.037	-0.017	4.322	-0.994	-0.927	0.001	-0.024	-0.044	0.000
110	A	110	GLU	-1	-0.845	-0.938	7.228	0.714	0.714	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.807	0.921	7.872	-0.314	-0.314	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.026	-0.013	7.025	0.113	0.113	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.932	-0.964	3.104	-6.922	-4.852	0.115	-1.101	-1.084	-0.010
114	A	114	ILE	0	-0.022	0.004	4.779	-0.315	-0.301	-0.001	-0.002	-0.011	0.000
115	A	115	SER	0	0.009	-0.001	4.635	-0.529	-0.406	-0.001	-0.008	-0.114	0.000
116	A	116	ILE	0	0.012	-0.007	6.608	0.155	0.155	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.026	0.024	7.906	0.195	0.195	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.081	0.029	9.475	0.134	0.134	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.029	-0.026	12.031	0.129	0.129	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.894	-0.931	10.923	-0.528	-0.528	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.096	-0.058	13.999	0.058	0.058	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.842	0.922	16.278	0.342	0.342	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.963	-0.977	18.913	-0.148	-0.148	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.050	-0.035	19.485	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.033	0.012	20.444	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.883	-0.931	21.330	-0.203	-0.203	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.032	0.018	20.559	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.030	-0.010	18.003	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.019	0.016	18.782	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.022	-0.001	19.478	-0.028	-0.028	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.018	0.017	20.205	0.017	0.017	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.010	0.019	22.634	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.015	-0.015	23.638	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.847	-0.900	26.548	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.014	-0.010	26.331	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.025	-0.001	31.114	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.037	0.013	33.408	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.029	0.013	35.818	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.015	-0.005	38.867	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.014	0.009	41.039	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.045	-0.031	43.840	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.897	0.948	44.905	0.063	0.063	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.789	-0.887	43.978	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.019	0.015	35.594	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.038	0.016	40.334	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.059	0.003	38.508	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.040	0.032	37.387	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.075	0.044	36.259	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.018	0.027	33.518	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.867	0.946	32.786	0.096	0.096	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.021	0.014	31.606	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.001	-0.031	30.087	-0.009	-0.009	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.009	-0.003	28.204	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.007	0.004	26.782	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.017	0.003	25.869	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.760	-0.878	23.961	-0.233	-0.233	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.026	-0.013	22.101	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.015	-0.008	20.953	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.045	-0.013	20.380	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.865	0.933	18.330	0.219	0.219	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.044	-0.012	16.489	-0.057	-0.057	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.011	-0.012	15.510	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.762	-0.852	15.049	-0.354	-0.354	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.029	-0.009	10.026	-0.083	-0.083	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.089	-0.045	10.705	-0.143	-0.143	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.906	0.953	6.421	1.261	1.261	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.030	-0.002	12.151	0.037	0.037	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.020	-0.010	15.628	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	THR	0	0.000	-0.020	18.065	0.017	0.017	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.001	-0.001	20.591	0.010	0.010	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.738	0.819	20.616	0.249	0.249	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.019	0.009	25.753	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.035	0.006	29.445	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.042	0.030	32.518	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.059	-0.022	35.553	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.081	0.034	38.144	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.860	-0.932	41.098	-0.074	-0.074	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.010	0.011	43.250	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.074	0.041	45.841	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.018	-0.028	47.890	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.083	-0.046	50.694	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.038	0.029	45.819	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.022	0.027	51.830	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.005	0.006	55.244	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.041	0.022	50.996	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.011	0.003	51.807	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.017	0.011	55.633	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.075	0.049	57.672	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.009	-0.022	53.396	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.921	0.977	57.818	0.038	0.038	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.091	-0.048	60.615	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.774	0.875	60.906	0.034	0.034	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.041	0.027	58.632	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.062	0.022	60.180	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.028	0.002	59.726	0.001	0.001	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.005	-0.005	56.092	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.715	0.837	54.169	0.039	0.039	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.918	-0.963	55.352	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.953	-0.966	55.064	-0.038	-0.038	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.039	-0.002	51.494	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.014	-0.011	54.573	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.814	-0.924	51.735	-0.047	-0.047	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.037	-0.024	48.458	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.025	-0.008	48.276	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.029	-0.012	49.057	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.041	0.023	46.970	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.020	-0.004	47.089	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.001	0.007	50.006	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.060	0.017	53.275	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.095	0.038	49.852	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLN	0	0.003	-0.006	53.282	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.740	-0.833	55.634	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.024	-0.039	56.060	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.792	0.898	52.085	0.050	0.050	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.757	0.883	57.945	0.036	0.036	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.060	-0.025	61.186	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.015	0.014	60.602	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	LYS	1	0.908	0.927	58.948	0.033	0.033	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.768	-0.884	59.009	-0.035	-0.035	0.000	0.000	0.000	0.000
220	A	230	ASN	0	0.001	-0.020	57.118	0.000	0.000	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.049	0.033	54.471	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	232	ILE	0	0.024	0.022	54.271	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.946	0.985	55.986	0.036	0.036	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.013	0.000	49.678	0.000	0.000	0.000	0.000	0.000	0.000
225	A	235	GLN	0	-0.018	-0.031	50.651	0.000	0.000	0.000	0.000	0.000	0.000
226	A	236	ASN	0	-0.065	-0.022	52.215	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	ASN	0	-0.017	0.003	49.971	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.809	-0.913	52.377	-0.038	-0.038	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.801	-0.871	52.757	-0.045	-0.045	0.000	0.000	0.000	0.000
230	A	240	ASP	-1	-0.795	-0.905	53.162	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	241	CYS	0	-0.115	-0.059	53.812	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	242	LYS	1	0.941	0.971	47.084	0.052	0.052	0.000	0.000	0.000	0.000
233	A	243	PHE	0	0.047	0.026	49.192	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	244	VAL	0	0.020	0.004	49.797	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	245	TRP	0	-0.029	-0.037	43.564	0.000	0.000	0.000	0.000	0.000	0.000
236	A	246	ASN	0	0.006	0.012	43.874	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.934	0.983	45.296	0.049	0.049	0.000	0.000	0.000	0.000
238	A	248	LEU	0	-0.044	-0.026	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	249	CYS	0	-0.035	-0.019	42.444	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	250	GLU	-1	-0.896	-0.948	41.772	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	251	SER	0	-0.005	-0.004	41.954	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	252	SER	0	0.012	-0.015	42.492	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.978	1.009	37.874	0.081	0.081	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.906	0.977	38.047	0.060	0.060	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.976	-1.003	38.898	-0.066	-0.066	0.000	0.000	0.000	0.000
246	A	256	PHE	0	-0.001	-0.020	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	257	ASP	-1	-0.800	-0.870	34.524	-0.103	-0.103	0.000	0.000	0.000	0.000
248	A	258	LYS	1	0.884	0.951	34.336	0.067	0.067	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.012	0.012	34.478	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	260	TYR	0	0.002	-0.023	30.988	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	261	ASN	0	-0.067	-0.041	30.047	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	262	ILE	0	0.055	0.043	30.578	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.057	-0.028	29.589	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.896	-0.932	25.434	-0.157	-0.157	0.000	0.000	0.000	0.000
255	A	265	ILE	0	-0.073	-0.029	25.369	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	266	LYS	1	0.948	0.966	24.897	0.161	0.161	0.000	0.000	0.000	0.000
257	A	267	LEU	0	-0.001	-0.012	25.969	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.918	-0.942	28.210	-0.125	-0.125	0.000	0.000	0.000	0.000
259	A	269	TYR	0	-0.100	-0.107	30.195	0.003	0.003	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.023	0.020	31.978	0.002	0.002	0.000	0.000	0.000	0.000
261	A	271	GLY	0	0.006	-0.002	34.889	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.903	-0.963	38.334	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	273	SER	0	-0.086	-0.079	40.913	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	PHE	0	-0.024	0.001	35.328	0.003	0.003	0.000	0.000	0.000	0.000
265	A	275	TYR	0	0.058	0.014	34.878	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	VAL	0	-0.003	0.004	40.726	0.003	0.003	0.000	0.000	0.000	0.000
267	A	277	PRO	0	-0.051	-0.028	42.393	0.003	0.003	0.000	0.000	0.000	0.000
268	A	278	MET	0	-0.009	0.010	37.903	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	LEU	0	0.003	0.009	43.244	0.000	0.000	0.000	0.000	0.000	0.000
270	A	280	SER	0	0.047	0.032	45.084	0.000	0.000	0.000	0.000	0.000	0.000
271	A	281	THR	0	0.083	0.065	42.729	0.002	0.002	0.000	0.000	0.000	0.000
272	A	282	VAL	0	-0.019	0.000	41.108	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.031	-0.030	43.772	0.001	0.001	0.000	0.000	0.000	0.000
274	A	284	ASP	-1	-0.904	-0.947	47.135	-0.048	-0.048	0.000	0.000	0.000	0.000
275	A	285	LEU	0	0.000	-0.005	41.404	0.001	0.001	0.000	0.000	0.000	0.000
276	A	286	LEU	0	0.003	-0.004	43.143	0.001	0.001	0.000	0.000	0.000	0.000
277	A	287	LYS	1	0.847	0.942	46.259	0.048	0.048	0.000	0.000	0.000	0.000
278	A	288	GLU	-1	-0.957	-0.973	47.574	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	289	SER	0	-0.115	-0.077	45.285	0.000	0.000	0.000	0.000	0.000	0.000
280	A	290	LYS	1	0.909	0.947	47.237	0.043	0.043	0.000	0.000	0.000	0.000
281	A	291	LEU	0	0.023	0.023	44.108	0.001	0.001	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.060	-0.021	47.097	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	293	THR	0	-0.026	-0.015	50.439	0.002	0.002	0.000	0.000	0.000	0.000
284	A	294	ASN	0	-0.009	-0.013	53.864	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	295	ILE	0	0.012	0.015	53.377	0.001	0.001	0.000	0.000	0.000	0.000
286	A	296	GLY	0	0.012	0.011	57.224	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.867	-0.907	59.942	-0.036	-0.036	0.000	0.000	0.000	0.000
288	A	298	ALA	0	-0.040	-0.008	54.457	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	ILE	0	0.000	0.004	51.359	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	CYS	0	-0.037	-0.029	50.393	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	301	TYR	0	0.042	0.000	43.966	0.002	0.002	0.000	0.000	0.000	0.000
292	A	302	GLN	0	-0.046	-0.025	48.304	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	SER	0	-0.024	-0.007	44.528	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.907	-0.962	45.554	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	305	ASN	0	-0.036	-0.016	43.392	0.004	0.004	0.000	0.000	0.000	0.000
296	A	306	PHE	0	0.013	-0.001	40.806	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	LYS	1	0.953	0.978	46.808	0.046	0.046	0.000	0.000	0.000	0.000
298	A	308	VAL	0	-0.036	-0.025	47.921	0.002	0.002	0.000	0.000	0.000	0.000
299	A	309	PRO	0	0.019	0.028	47.722	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	310	LEU	0	-0.014	0.001	42.921	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	311	PHE	0	0.022	-0.012	47.257	0.003	0.003	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.007	-0.006	45.345	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	313	GLN	0	0.054	0.037	48.789	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	314	LYS	1	0.893	0.945	52.079	0.049	0.049	0.000	0.000	0.000	0.000
305	A	315	SER	0	0.030	-0.036	54.942	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ASN	0	-0.091	-0.041	56.887	0.001	0.001	0.000	0.000	0.000	0.000
307	A	317	GLY	0	0.067	0.049	56.334	0.001	0.001	0.000	0.000	0.000	0.000
308	A	318	GLY	0	-0.052	-0.029	53.887	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	319	TYR	0	0.021	-0.015	48.399	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	GLY	0	-0.025	-0.019	49.803	0.001	0.001	0.000	0.000	0.000	0.000
311	A	321	TYR	0	-0.032	-0.003	47.218	0.000	0.000	0.000	0.000	0.000	0.000
312	A	322	ASP	-1	-0.750	-0.870	44.570	-0.066	-0.066	0.000	0.000	0.000	0.000
313	A	323	SER	0	-0.066	-0.061	43.560	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	324	THR	0	0.013	0.001	40.455	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.794	-0.873	38.924	-0.087	-0.087	0.000	0.000	0.000	0.000
316	A	326	VAL	0	-0.012	-0.002	38.166	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	327	ALA	0	-0.004	0.002	38.862	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.057	0.020	35.518	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.050	-0.015	32.513	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	330	TYR	0	0.048	0.012	34.178	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	331	TYR	0	0.028	0.014	32.110	0.000	0.000	0.000	0.000	0.000	0.000
322	A	332	ARG	1	0.834	0.899	30.182	0.117	0.117	0.000	0.000	0.000	0.000
323	A	333	LEU	0	-0.020	-0.012	30.004	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.066	-0.033	31.058	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.029	-0.022	32.300	0.001	0.001	0.000	0.000	0.000	0.000
326	A	336	LEU	0	-0.045	-0.014	27.651	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.054	-0.009	26.507	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	338	CYS	0	-0.033	-0.005	25.681	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	339	ASN	0	-0.027	-0.017	23.096	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	340	CYS	0	-0.052	-0.017	23.469	0.001	0.001	0.000	0.000	0.000	0.000
331	A	341	VAL	0	0.011	0.011	25.444	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	342	ILE	0	-0.016	-0.011	24.043	0.007	0.007	0.000	0.000	0.000	0.000
333	A	343	TYR	0	0.063	0.018	28.255	0.000	0.000	0.000	0.000	0.000	0.000
334	A	344	VAL	0	-0.009	-0.002	28.450	0.002	0.002	0.000	0.000	0.000	0.000
335	A	345	THR	0	0.020	0.001	31.519	0.004	0.004	0.000	0.000	0.000	0.000
336	A	346	ASP	-1	-0.835	-0.903	35.260	-0.087	-0.087	0.000	0.000	0.000	0.000
337	A	347	ILE	0	0.022	0.005	36.460	0.000	0.000	0.000	0.000	0.000	0.000
338	A	348	GLY	0	-0.012	-0.007	38.572	0.001	0.001	0.000	0.000	0.000	0.000
339	A	349	GLN	0	-0.062	-0.037	38.931	0.003	0.003	0.000	0.000	0.000	0.000
340	A	350	LEU	0	0.006	0.015	36.327	0.000	0.000	0.000	0.000	0.000	0.000
341	A	351	THR	0	0.055	0.028	38.893	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	352	HIS	1	0.822	0.920	40.009	0.078	0.078	0.000	0.000	0.000	0.000
343	A	353	PHE	0	0.048	0.006	36.239	0.000	0.000	0.000	0.000	0.000	0.000
344	A	354	GLU	-1	-0.928	-0.961	37.075	-0.089	-0.089	0.000	0.000	0.000	0.000
345	A	355	THR	0	-0.041	-0.034	38.666	0.002	0.002	0.000	0.000	0.000	0.000
346	A	356	ILE	0	-0.012	-0.007	37.562	0.002	0.002	0.000	0.000	0.000	0.000
347	A	357	PHE	0	-0.039	-0.029	33.295	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	358	ASP	-1	-0.797	-0.873	37.165	-0.069	-0.069	0.000	0.000	0.000	0.000
349	A	359	LEU	0	-0.007	0.011	39.962	0.002	0.002	0.000	0.000	0.000	0.000
350	A	360	ILE	0	0.005	-0.010	35.083	0.001	0.001	0.000	0.000	0.000	0.000
351	A	361	LYS	1	0.820	0.900	31.490	0.112	0.112	0.000	0.000	0.000	0.000
352	A	362	LYS	1	0.875	0.951	37.566	0.063	0.063	0.000	0.000	0.000	0.000
353	A	363	THR	0	-0.054	-0.009	38.273	0.003	0.003	0.000	0.000	0.000	0.000
354	A	364	ASN	0	-0.017	-0.020	37.863	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	365	TRP	0	-0.017	-0.018	36.013	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	366	GLY	0	0.049	0.026	32.144	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	367	ASP	-1	-0.829	-0.912	26.949	-0.140	-0.140	0.000	0.000	0.000	0.000
358	A	368	LYS	1	1.024	1.008	30.210	0.094	0.094	0.000	0.000	0.000	0.000
359	A	369	ASN	0	-0.074	-0.037	28.153	0.010	0.010	0.000	0.000	0.000	0.000
360	A	370	ALA	0	0.019	0.024	27.691	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	371	LYS	1	0.916	0.959	24.021	0.206	0.206	0.000	0.000	0.000	0.000
362	A	372	LEU	0	-0.018	0.001	27.891	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	373	MET	0	-0.015	-0.010	26.170	0.000	0.000	0.000	0.000	0.000	0.000
364	A	374	HIS	0	0.019	0.015	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	375	VAL	0	-0.045	-0.032	27.805	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	376	GLY	0	0.018	0.005	31.238	0.002	0.002	0.000	0.000	0.000	0.000
367	A	377	PHE	0	-0.020	-0.027	33.364	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	378	GLY	0	0.031	0.018	35.283	0.005	0.005	0.000	0.000	0.000	0.000
369	A	379	PHE	0	-0.030	-0.033	38.226	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	380	VAL	0	-0.007	0.002	37.648	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	381	LEU	0	-0.041	-0.018	40.464	0.004	0.004	0.000	0.000	0.000	0.000
372	A	396	VAL	0	0.008	-0.009	44.591	0.001	0.001	0.000	0.000	0.000	0.000
373	A	397	LYS	1	0.841	0.922	42.676	0.064	0.064	0.000	0.000	0.000	0.000
374	A	398	LEU	0	0.064	0.024	37.408	0.001	0.001	0.000	0.000	0.000	0.000
375	A	399	ILE	0	0.053	0.027	38.340	0.000	0.000	0.000	0.000	0.000	0.000
376	A	400	ASN	0	-0.049	-0.045	40.094	0.002	0.002	0.000	0.000	0.000	0.000
377	A	401	LEU	0	0.066	0.050	39.787	0.001	0.001	0.000	0.000	0.000	0.000
378	A	402	ILE	0	0.048	0.010	34.705	0.001	0.001	0.000	0.000	0.000	0.000
379	A	403	LYS	1	0.952	0.993	38.465	0.058	0.058	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.861	-0.910	40.532	-0.053	-0.053	0.000	0.000	0.000	0.000
381	A	405	GLY	0	0.001	-0.016	38.524	0.002	0.002	0.000	0.000	0.000	0.000
382	A	406	THR	0	-0.024	-0.024	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	GLU	-1	-0.937	-0.956	38.327	-0.049	-0.049	0.000	0.000	0.000	0.000
384	A	408	ARG	1	0.809	0.883	40.382	0.056	0.056	0.000	0.000	0.000	0.000
385	A	409	ALA	0	0.037	0.022	35.768	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	LYS	1	0.898	0.944	37.875	0.054	0.054	0.000	0.000	0.000	0.000
387	A	411	ARG	1	0.968	0.987	39.217	0.048	0.048	0.000	0.000	0.000	0.000
388	A	412	ASP	-1	-0.928	-0.974	38.629	-0.052	-0.052	0.000	0.000	0.000	0.000
389	A	413	LEU	0	-0.076	-0.036	34.870	0.002	0.002	0.000	0.000	0.000	0.000
390	A	414	LEU	0	0.027	-0.003	38.112	0.002	0.002	0.000	0.000	0.000	0.000
391	A	415	GLN	0	0.034	0.026	41.024	0.000	0.000	0.000	0.000	0.000	0.000
392	A	416	ARG	1	0.848	0.916	34.752	0.059	0.059	0.000	0.000	0.000	0.000
393	A	417	ILE	0	-0.059	-0.031	36.700	0.002	0.002	0.000	0.000	0.000	0.000
394	A	418	GLU	-1	-0.981	-0.974	39.807	-0.027	-0.027	0.000	0.000	0.000	0.000
395	A	419	THR	0	-0.080	-0.025	40.129	0.003	0.003	0.000	0.000	0.000	0.000
396	A	427	TYR	0	0.036	-0.022	30.663	0.000	0.000	0.000	0.000	0.000	0.000
397	A	428	PHE	0	0.002	-0.018	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	429	GLU	-1	-0.814	-0.889	36.665	-0.032	-0.032	0.000	0.000	0.000	0.000
399	A	430	ASN	0	-0.064	-0.028	34.944	0.000	0.000	0.000	0.000	0.000	0.000
400	A	431	VAL	0	-0.064	-0.029	32.413	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	432	ASP	-1	-0.812	-0.908	33.998	-0.062	-0.062	0.000	0.000	0.000	0.000
402	A	433	ILE	0	0.011	-0.010	34.537	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	434	ASP	-1	-0.829	-0.882	36.270	-0.057	-0.057	0.000	0.000	0.000	0.000
404	A	435	GLN	0	0.004	0.017	30.472	-0.011	-0.011	0.000	0.000	0.000	0.000
405	A	436	LEU	0	0.013	0.007	30.313	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	437	SER	0	-0.017	-0.038	32.199	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	438	GLU	-1	-0.926	-0.962	33.186	-0.089	-0.089	0.000	0.000	0.000	0.000
408	A	439	SER	0	0.000	0.001	27.789	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	440	LEU	0	-0.038	-0.025	29.732	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	441	CYS	0	-0.032	-0.001	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	442	VAL	0	0.040	0.023	29.121	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	443	SER	0	0.016	0.000	27.179	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	444	ALA	0	-0.059	-0.017	28.730	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	445	ILE	0	0.017	-0.009	31.423	0.000	0.000	0.000	0.000	0.000	0.000
415	A	446	LYS	1	0.819	0.922	26.046	0.166	0.166	0.000	0.000	0.000	0.000
416	A	447	TYR	0	0.007	-0.014	25.991	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	448	PHE	0	-0.029	-0.026	28.694	0.002	0.002	0.000	0.000	0.000	0.000
418	A	449	ASP	-1	-0.795	-0.837	31.300	-0.110	-0.110	0.000	0.000	0.000	0.000
419	A	450	LEU	0	0.032	0.008	25.333	0.001	0.001	0.000	0.000	0.000	0.000
420	A	451	LYS	1	0.839	0.931	28.574	0.089	0.089	0.000	0.000	0.000	0.000
421	A	452	GLN	0	-0.095	-0.043	29.646	0.008	0.008	0.000	0.000	0.000	0.000
422	A	453	HIS	0	0.037	0.025	31.367	-0.008	-0.008	0.000	0.000	0.000	0.000
423	A	454	ARG	1	0.917	0.950	28.850	0.143	0.143	0.000	0.000	0.000	0.000
424	A	455	ASN	0	-0.002	-0.013	32.652	0.003	0.003	0.000	0.000	0.000	0.000
425	A	456	SER	0	-0.079	-0.010	35.697	0.007	0.007	0.000	0.000	0.000	0.000
426	A	457	ASP	-1	-0.788	-0.891	37.467	-0.077	-0.077	0.000	0.000	0.000	0.000
427	A	458	TYR	0	-0.102	-0.121	35.050	0.002	0.002	0.000	0.000	0.000	0.000
428	A	459	LYS	1	0.907	0.947	39.975	0.061	0.061	0.000	0.000	0.000	0.000
429	A	460	PHE	0	0.033	0.002	37.496	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	461	SER	0	0.008	0.000	39.745	0.004	0.004	0.000	0.000	0.000	0.000
431	A	462	TYR	0	0.078	0.021	39.319	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	463	ASP	-1	-0.849	-0.915	39.340	-0.053	-0.053	0.000	0.000	0.000	0.000
433	A	464	ASN	0	-0.061	-0.037	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	465	MET	0	0.005	0.015	34.937	-0.003	-0.003	0.000	0.000	0.000	0.000
435	A	466	LEU	0	0.017	0.001	34.573	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	467	ASN	0	0.048	0.038	36.461	0.003	0.003	0.000	0.000	0.000	0.000
437	A	468	VAL	0	0.015	0.017	33.409	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	469	LYS	1	0.946	0.962	33.900	0.044	0.044	0.000	0.000	0.000	0.000
439	A	470	GLY	0	-0.019	0.012	35.338	0.001	0.001	0.000	0.000	0.000	0.000
440	A	471	ASN	0	0.019	0.025	30.319	-0.008	-0.008	0.000	0.000	0.000	0.000
441	A	472	THR	0	0.032	-0.012	31.599	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	473	GLY	0	0.102	0.039	28.253	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	474	ILE	0	0.013	0.016	28.328	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	475	TYR	0	-0.016	0.002	27.951	0.004	0.004	0.000	0.000	0.000	0.000
445	A	476	ILE	0	0.011	0.000	24.030	0.002	0.002	0.000	0.000	0.000	0.000
446	A	477	ILE	0	0.001	0.003	25.296	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	478	TYR	0	0.037	0.013	26.159	0.002	0.002	0.000	0.000	0.000	0.000
448	A	479	GLY	0	0.008	0.016	25.968	0.007	0.007	0.000	0.000	0.000	0.000
449	A	480	TYR	0	0.019	0.003	18.407	0.002	0.002	0.000	0.000	0.000	0.000
450	A	481	SER	0	-0.012	0.003	23.099	0.008	0.008	0.000	0.000	0.000	0.000
451	A	482	ARG	1	0.904	0.954	25.524	0.058	0.058	0.000	0.000	0.000	0.000
452	A	483	ILE	0	0.014	0.001	20.058	0.011	0.011	0.000	0.000	0.000	0.000
453	A	484	CYS	0	-0.015	0.001	21.446	0.006	0.006	0.000	0.000	0.000	0.000
454	A	485	SER	0	-0.076	-0.038	22.704	0.014	0.014	0.000	0.000	0.000	0.000
455	A	486	ILE	0	-0.025	-0.012	23.349	0.008	0.008	0.000	0.000	0.000	0.000
456	A	487	PHE	0	-0.004	-0.003	18.218	0.003	0.003	0.000	0.000	0.000	0.000
457	A	488	ARG	1	0.844	0.913	22.761	0.053	0.053	0.000	0.000	0.000	0.000
458	A	489	LYS	1	0.922	0.958	25.517	0.019	0.019	0.000	0.000	0.000	0.000
459	A	490	SER	0	-0.001	0.036	23.962	0.005	0.005	0.000	0.000	0.000	0.000
460	A	491	THR	0	-0.012	-0.008	26.246	0.001	0.001	0.000	0.000	0.000	0.000
461	A	492	ILE	0	-0.011	0.002	22.158	0.009	0.009	0.000	0.000	0.000	0.000
462	A	493	ASN	0	0.048	0.022	20.276	-0.021	-0.021	0.000	0.000	0.000	0.000
463	A	494	VAL	0	-0.004	-0.018	16.059	0.014	0.014	0.000	0.000	0.000	0.000
464	A	495	GLU	-1	-0.948	-0.985	15.333	0.113	0.113	0.000	0.000	0.000	0.000
465	A	496	ASP	-1	-0.878	-0.929	16.368	0.187	0.187	0.000	0.000	0.000	0.000
466	A	497	ILE	0	-0.131	-0.055	16.978	0.012	0.012	0.000	0.000	0.000	0.000
467	A	498	SER	0	0.048	0.036	14.831	0.043	0.043	0.000	0.000	0.000	0.000
468	A	499	LYS	1	0.980	0.951	7.795	-1.757	-1.757	0.000	0.000	0.000	0.000
469	A	500	ASP	-1	-0.899	-0.941	13.742	0.428	0.428	0.000	0.000	0.000	0.000
470	A	501	GLU	-1	-0.923	-0.963	16.698	0.149	0.149	0.000	0.000	0.000	0.000
471	A	502	LEU	0	-0.097	-0.044	14.275	-0.040	-0.040	0.000	0.000	0.000	0.000
472	A	503	SER	0	-0.009	-0.005	17.984	0.010	0.010	0.000	0.000	0.000	0.000
473	A	504	LEU	0	-0.069	-0.043	18.067	-0.020	-0.020	0.000	0.000	0.000	0.000
474	A	505	THR	0	-0.026	-0.010	22.166	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	506	SER	0	0.046	0.039	25.645	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	507	ILE	0	0.037	0.008	25.673	0.000	0.000	0.000	0.000	0.000	0.000
477	A	508	TYR	0	-0.008	-0.022	26.080	-0.008	-0.008	0.000	0.000	0.000	0.000
478	A	509	GLU	-1	-0.845	-0.938	22.091	0.034	0.034	0.000	0.000	0.000	0.000
479	A	510	ILE	0	0.023	0.025	21.106	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	511	ASN	0	-0.020	-0.022	21.476	-0.009	-0.009	0.000	0.000	0.000	0.000
481	A	512	LEU	0	-0.011	-0.001	19.031	-0.017	-0.017	0.000	0.000	0.000	0.000
482	A	513	GLY	0	0.035	0.014	17.276	-0.021	-0.021	0.000	0.000	0.000	0.000
483	A	514	LEU	0	0.005	-0.002	17.009	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	515	HIS	0	-0.031	-0.020	18.382	-0.019	-0.019	0.000	0.000	0.000	0.000
485	A	516	ILE	0	0.018	0.012	13.494	-0.036	-0.036	0.000	0.000	0.000	0.000
486	A	517	LEU	0	-0.020	-0.015	12.658	-0.060	-0.060	0.000	0.000	0.000	0.000
487	A	518	LYS	1	0.898	0.967	15.038	0.090	0.090	0.000	0.000	0.000	0.000
488	A	519	PHE	0	-0.012	0.010	12.194	-0.008	-0.008	0.000	0.000	0.000	0.000
489	A	520	PRO	0	0.057	0.010	12.303	-0.007	-0.007	0.000	0.000	0.000	0.000
490	A	521	ASP	-1	-0.768	-0.856	14.908	-0.197	-0.197	0.000	0.000	0.000	0.000
491	A	522	ILE	0	-0.031	-0.007	18.121	0.021	0.021	0.000	0.000	0.000	0.000
492	A	523	PHE	0	0.042	0.013	14.767	0.010	0.010	0.000	0.000	0.000	0.000
493	A	524	TYR	0	-0.011	0.001	17.699	0.030	0.030	0.000	0.000	0.000	0.000
494	A	525	TYR	0	-0.020	-0.029	19.098	0.027	0.027	0.000	0.000	0.000	0.000
495	A	526	ILE	0	0.010	0.022	19.954	0.018	0.018	0.000	0.000	0.000	0.000
496	A	527	LEU	0	0.025	0.017	17.221	0.020	0.020	0.000	0.000	0.000	0.000
497	A	528	LYS	1	0.865	0.950	21.547	0.180	0.180	0.000	0.000	0.000	0.000
498	A	529	ASN	0	0.015	0.002	24.753	0.005	0.005	0.000	0.000	0.000	0.000
499	A	530	MET	0	0.017	0.020	22.329	0.011	0.011	0.000	0.000	0.000	0.000
500	A	531	LEU	0	-0.073	-0.032	25.688	0.010	0.010	0.000	0.000	0.000	0.000
501	A	532	VAL	0	0.075	0.025	23.801	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	533	HIS	0	0.061	0.043	24.656	-0.011	-0.011	0.000	0.000	0.000	0.000
503	A	534	LYS	1	0.905	0.954	24.153	0.134	0.134	0.000	0.000	0.000	0.000
504	A	535	LEU	0	0.034	0.030	18.619	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	536	ALA	0	0.021	0.010	22.217	0.001	0.001	0.000	0.000	0.000	0.000
506	A	537	GLU	-1	-0.910	-0.969	24.617	-0.115	-0.115	0.000	0.000	0.000	0.000
507	A	538	TYR	0	0.008	0.009	16.796	-0.007	-0.007	0.000	0.000	0.000	0.000
508	A	539	MET	0	0.011	0.020	20.676	0.004	0.004	0.000	0.000	0.000	0.000
509	A	540	TYR	0	-0.017	-0.011	21.952	0.015	0.015	0.000	0.000	0.000	0.000
510	A	541	ASP	-1	-0.868	-0.943	23.886	-0.100	-0.100	0.000	0.000	0.000	0.000
511	A	542	LEU	0	-0.039	-0.004	17.851	0.014	0.014	0.000	0.000	0.000	0.000
512	A	543	THR	0	-0.060	-0.040	21.820	0.020	0.020	0.000	0.000	0.000	0.000
513	A	544	THR	0	0.024	0.007	24.113	0.013	0.013	0.000	0.000	0.000	0.000
514	A	545	THR	0	0.016	0.007	22.902	0.014	0.014	0.000	0.000	0.000	0.000
515	A	546	PHE	0	0.010	0.004	21.071	0.013	0.013	0.000	0.000	0.000	0.000
516	A	547	THR	0	-0.063	-0.042	23.707	0.013	0.013	0.000	0.000	0.000	0.000
517	A	548	ALA	0	-0.010	-0.006	27.276	0.008	0.008	0.000	0.000	0.000	0.000
518	A	549	PHE	0	0.024	0.005	22.251	0.009	0.009	0.000	0.000	0.000	0.000
519	A	550	TYR	0	-0.013	0.001	26.085	0.009	0.009	0.000	0.000	0.000	0.000
520	A	551	GLU	-1	-0.873	-0.969	27.387	-0.015	-0.015	0.000	0.000	0.000	0.000
521	A	552	ASN	0	-0.074	-0.037	29.600	0.005	0.005	0.000	0.000	0.000	0.000
522	A	553	CYS	0	-0.016	-0.002	27.062	0.007	0.007	0.000	0.000	0.000	0.000
523	A	554	LYS	1	0.799	0.915	29.084	0.015	0.015	0.000	0.000	0.000	0.000
524	A	555	VAL	0	-0.016	-0.007	30.564	0.001	0.001	0.000	0.000	0.000	0.000
525	A	556	LEU	0	-0.022	0.007	28.568	0.002	0.002	0.000	0.000	0.000	0.000
526	A	557	ASN	0	-0.018	-0.019	31.298	0.000	0.000	0.000	0.000	0.000	0.000
527	A	558	ASN	0	0.015	-0.010	29.103	0.001	0.001	0.000	0.000	0.000	0.000
528	A	559	GLU	-1	-0.850	-0.892	27.847	0.078	0.078	0.000	0.000	0.000	0.000
529	A	560	ASN	0	0.011	-0.001	23.060	0.021	0.021	0.000	0.000	0.000	0.000
530	A	561	GLU	-1	-0.950	-0.985	23.829	0.062	0.062	0.000	0.000	0.000	0.000
531	A	562	LYS	1	1.007	0.998	20.689	-0.160	-0.160	0.000	0.000	0.000	0.000
532	A	563	SER	0	0.093	0.071	19.075	0.007	0.007	0.000	0.000	0.000	0.000
533	A	564	ARG	1	0.895	0.944	19.199	-0.059	-0.059	0.000	0.000	0.000	0.000
534	A	565	LEU	0	0.014	0.015	19.983	-0.020	-0.020	0.000	0.000	0.000	0.000
535	A	566	LEU	0	0.069	0.028	14.304	-0.029	-0.029	0.000	0.000	0.000	0.000
536	A	567	LEU	0	0.011	0.004	15.569	-0.030	-0.030	0.000	0.000	0.000	0.000
537	A	568	CYS	0	-0.070	-0.025	17.308	-0.039	-0.039	0.000	0.000	0.000	0.000
538	A	569	SER	0	-0.010	0.001	14.375	-0.049	-0.049	0.000	0.000	0.000	0.000
539	A	570	ILE	0	0.034	0.007	11.747	-0.055	-0.055	0.000	0.000	0.000	0.000
540	A	571	THR	0	-0.010	-0.015	13.632	-0.063	-0.063	0.000	0.000	0.000	0.000
541	A	572	LYS	1	0.925	0.957	16.527	0.096	0.096	0.000	0.000	0.000	0.000
542	A	573	SER	0	0.000	0.000	11.586	-0.036	-0.036	0.000	0.000	0.000	0.000
543	A	574	LEU	0	0.021	0.014	12.997	-0.046	-0.046	0.000	0.000	0.000	0.000
544	A	575	LEU	0	-0.019	-0.007	14.372	-0.008	-0.008	0.000	0.000	0.000	0.000
545	A	576	LYS	1	0.943	0.968	14.877	0.276	0.276	0.000	0.000	0.000	0.000
546	A	577	LEU	0	0.032	0.031	11.258	0.011	0.011	0.000	0.000	0.000	0.000
547	A	578	CYS	0	-0.028	-0.024	15.177	0.009	0.009	0.000	0.000	0.000	0.000
548	A	579	MET	0	-0.003	0.000	17.914	0.021	0.021	0.000	0.000	0.000	0.000
549	A	580	GLU	-1	-0.897	-0.938	16.011	-0.339	-0.339	0.000	0.000	0.000	0.000
550	A	581	LEU	0	-0.026	-0.001	14.946	0.017	0.017	0.000	0.000	0.000	0.000
551	A	582	LEU	0	-0.022	-0.001	18.840	0.019	0.019	0.000	0.000	0.000	0.000
552	A	583	GLY	0	-0.014	-0.007	21.751	0.022	0.022	0.000	0.000	0.000	0.000
553	A	584	MET	0	-0.080	-0.035	22.918	0.020	0.020	0.000	0.000	0.000	0.000
554	A	585	LYS	1	0.929	0.955	22.399	0.122	0.122	0.000	0.000	0.000	0.000
555	A	586	PRO	0	-0.030	-0.026	19.401	0.018	0.018	0.000	0.000	0.000	0.000
556	A	587	ILE	0	0.047	0.036	22.634	0.004	0.004	0.000	0.000	0.000	0.000
557	A	588	GLU	-1	-0.850	-0.938	21.171	-0.130	-0.130	0.000	0.000	0.000	0.000
558	A	589	LYS	1	0.828	0.935	24.273	0.049	0.049	0.000	0.000	0.000	0.000
559	A	590	LEU	0	0.010	0.017	27.864	0.001	0.001	0.000	0.000	0.000	0.000

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