FMO DATABASE

FMODB ID: 94682

Calculation Name: 2Z0F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Z0F

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SLE0

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	493
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9262893.538903
FMO2-HF: Nuclear repulsion	9081274.377527
FMO2-HF: Total energy	-181619.161376
FMO2-MP2: Total energy	-182163.129897

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:MET)

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

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.
-0.41	3.647	1.028	-1.587	-3.497	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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	ILE	0	0.074	0.041	2.272	-1.100	1.741	0.932	-1.186	-2.586	0.003
4	A	4	THR	0	-0.002	-0.001	2.947	-1.008	0.076	0.097	-0.383	-0.798	0.002
5	A	5	ARG	1	0.976	1.005	4.787	0.954	1.086	-0.001	-0.018	-0.113	0.000
6	A	6	LEU	0	0.003	0.005	6.775	0.310	0.310	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.047	0.015	8.387	0.081	0.081	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.010	-0.003	8.219	0.020	0.020	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.010	-0.017	10.583	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	TYR	0	-0.043	-0.019	12.617	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.035	-0.033	13.777	0.048	0.048	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.924	-0.954	13.909	-0.186	-0.186	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.063	-0.008	15.916	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.033	-0.032	17.604	0.029	0.029	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.042	-0.005	21.122	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.815	-0.895	23.366	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.004	-0.013	25.821	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.069	-0.049	29.295	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.035	0.021	24.736	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.024	0.007	27.278	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.091	-0.040	24.958	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.889	-0.946	21.825	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.029	0.036	24.114	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.036	-0.034	25.526	0.006	0.006	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.917	0.956	25.123	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.005	-0.007	26.828	0.010	0.010	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.033	0.019	28.040	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.077	-0.075	29.802	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.033	-0.009	25.285	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.040	0.039	25.458	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.015	0.001	21.890	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.898	0.949	20.403	-0.095	-0.095	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.016	0.009	18.732	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.030	-0.055	12.581	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.042	0.027	12.172	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.042	-0.023	8.628	-0.074	-0.074	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.914	0.951	12.611	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.074	0.049	16.182	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.038	0.025	17.697	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.054	-0.016	16.262	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.041	-0.001	16.912	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.871	-0.952	18.532	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.034	0.021	20.275	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.039	-0.012	21.482	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.022	-0.016	20.528	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.026	-0.009	23.569	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.029	0.019	25.834	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.010	-0.004	24.831	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.022	-0.008	26.779	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.038	0.010	28.664	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.016	0.006	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.029	-0.025	29.327	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.032	-0.016	32.770	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.826	-0.892	34.459	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.033	-0.013	35.345	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.825	0.913	34.765	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.029	0.012	37.835	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.077	-0.031	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.064	-0.044	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.019	0.008	40.364	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.038	-0.011	37.953	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.039	-0.028	39.889	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.038	0.029	39.975	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.039	-0.016	36.127	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	0.023	29.577	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.026	-0.031	30.777	0.002	0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.030	0.000	24.736	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.038	0.013	24.643	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.868	0.934	18.282	-0.279	-0.279	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.704	-0.790	17.158	0.318	0.318	0.000	0.000	0.000	0.000
71	A	71	THR	0	0.022	-0.002	14.687	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.761	0.875	12.974	-0.259	-0.259	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.107	0.050	9.320	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.025	-0.018	11.399	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.036	-0.050	13.624	-0.064	-0.064	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.853	-0.903	14.150	0.350	0.350	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.010	0.002	14.177	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.029	0.019	16.983	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.076	0.011	19.236	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.003	0.001	19.627	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.038	-0.025	20.213	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.037	0.009	22.677	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	0.017	24.709	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.067	-0.043	24.522	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.016	0.006	26.891	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.032	0.004	27.661	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.011	0.012	30.182	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.050	-0.012	31.392	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.115	-0.060	32.954	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.040	-0.015	35.527	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.009	0.008	33.618	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.859	-0.910	34.644	0.070	0.070	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.002	-0.007	29.004	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.836	0.913	31.652	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.009	-0.013	26.524	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.798	-0.922	24.350	0.155	0.155	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.051	-0.010	26.562	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.852	-0.903	27.026	0.168	0.168	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.014	0.011	23.075	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.910	-0.962	19.393	0.275	0.275	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.089	-0.057	15.328	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.027	0.004	21.326	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.023	-0.011	24.066	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.028	-0.014	25.076	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	PRO	0	-0.041	0.001	26.875	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.036	0.011	28.053	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.001	0.007	27.553	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.047	-0.024	30.475	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.024	0.019	33.097	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.022	0.017	33.300	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.059	0.000	32.816	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.019	-0.004	36.378	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.900	-0.961	38.390	0.064	0.064	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.000	-0.001	38.507	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.029	-0.014	39.076	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	-0.016	0.000	42.165	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	HIS	1	0.785	0.884	43.597	-0.060	-0.060	0.000	0.000	0.000	0.000
118	A	118	HIS	0	0.007	0.021	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.882	-0.948	45.553	0.040	0.040	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.045	-0.005	43.109	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.858	0.925	41.147	-0.045	-0.045	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.014	-0.005	36.530	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.762	-0.854	34.193	0.064	0.064	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.053	0.012	31.164	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.060	-0.028	25.728	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.008	0.020	24.458	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.056	-0.002	19.962	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.005	-0.022	19.035	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.049	0.015	16.296	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.064	-0.039	19.511	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.017	-0.020	17.768	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	132	ASN	0	0.051	-0.016	17.275	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.044	0.030	12.767	0.033	0.033	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.040	0.003	9.290	-0.035	-0.035	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.938	-0.959	9.062	0.211	0.211	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.899	-0.953	10.838	0.090	0.090	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.029	0.008	14.177	0.059	0.059	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.008	-0.015	16.645	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.005	0.003	20.385	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.921	0.960	23.402	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.003	-0.029	26.369	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.028	-0.007	29.809	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.014	0.005	32.334	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	PRO	0	0.079	0.039	35.889	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.022	-0.011	37.392	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.069	0.036	35.331	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.020	0.025	33.495	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.021	-0.020	30.792	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.036	0.021	32.400	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.009	0.006	34.247	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.017	-0.046	35.947	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.980	0.988	37.222	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.067	0.037	34.965	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	THR	0	0.003	0.012	32.065	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.774	0.874	33.562	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.001	0.001	35.958	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.016	-0.014	30.677	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.843	-0.903	30.779	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.855	-0.915	32.401	0.010	0.010	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.877	0.937	34.537	-0.023	-0.023	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.037	0.015	29.418	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.052	0.019	29.677	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.024	0.001	31.768	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.002	-0.003	31.417	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.026	-0.018	26.116	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.065	-0.027	29.954	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.986	-0.969	32.642	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.001	-0.016	29.850	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.037	-0.023	25.885	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.933	0.964	30.458	0.024	0.024	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.018	0.020	33.329	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.033	-0.005	28.217	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.897	0.969	31.249	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.915	0.926	22.786	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.009	0.014	28.761	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.033	0.024	26.090	0.005	0.005	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.080	0.042	20.832	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.990	0.987	24.719	-0.060	-0.060	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.930	-0.974	26.449	0.041	0.041	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.000	-0.007	27.186	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.013	-0.016	24.021	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.040	-0.012	27.805	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.896	0.946	31.119	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.021	0.009	29.238	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.926	0.970	31.274	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.000	0.008	30.353	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.000	-0.022	30.560	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.762	-0.871	30.447	0.130	0.130	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.022	-0.015	28.177	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.043	0.008	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.015	0.024	30.926	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.012	-0.002	34.240	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.038	-0.078	32.566	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.006	-0.014	33.189	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.933	-0.956	35.611	0.070	0.070	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.933	0.967	38.143	-0.073	-0.073	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.049	0.033	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.001	0.004	38.121	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.905	-0.941	41.145	0.058	0.058	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.108	-0.064	39.237	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.012	0.005	37.662	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.855	-0.928	41.048	0.062	0.062	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.032	0.005	37.915	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.790	-0.863	41.275	0.065	0.065	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.023	-0.022	43.524	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	ILE	0	-0.020	-0.014	37.288	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.781	0.884	40.327	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.034	-0.017	41.329	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	SER	0	-0.035	-0.003	39.993	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.017	0.003	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.050	-0.031	37.255	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.847	0.893	31.459	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.001	-0.008	31.027	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLY	0	0.014	0.016	28.291	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.008	-0.009	25.717	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.805	-0.907	20.193	0.275	0.275	0.000	0.000	0.000	0.000
217	A	217	PRO	0	-0.037	-0.035	21.038	0.004	0.004	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.039	-0.007	17.785	0.016	0.016	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.056	-0.016	15.673	0.039	0.039	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.027	-0.012	16.143	0.039	0.039	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.003	-0.022	18.573	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.021	-0.017	20.751	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.022	0.013	20.351	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.885	0.928	23.224	-0.195	-0.195	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.003	0.001	25.730	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	TRP	0	0.011	-0.004	25.428	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.885	-0.942	25.679	0.191	0.191	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.896	0.927	29.019	-0.137	-0.137	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.057	-0.014	31.277	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.004	-0.010	32.118	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.968	-0.983	32.826	0.117	0.117	0.000	0.000	0.000	0.000
232	A	232	SER	0	-0.088	-0.041	35.085	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	233	HIS	0	-0.030	-0.020	36.808	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	234	GLY	0	-0.012	0.002	38.248	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.040	-0.014	35.207	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.024	0.026	35.428	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.046	-0.036	30.863	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.870	-0.938	27.378	0.136	0.136	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.017	-0.008	25.115	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.049	-0.024	20.364	0.009	0.009	0.000	0.000	0.000	0.000
241	A	272	LEU	0	0.004	-0.014	19.792	0.010	0.010	0.000	0.000	0.000	0.000
242	A	273	LEU	0	0.034	0.027	16.261	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	274	ALA	0	0.019	0.019	19.658	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	275	LEU	0	-0.002	0.011	21.517	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	276	LYS	1	0.893	0.892	19.782	-0.156	-0.156	0.000	0.000	0.000	0.000
246	A	277	ASP	-1	-0.877	-0.902	24.901	0.114	0.114	0.000	0.000	0.000	0.000
247	A	278	ARG	1	0.868	0.944	24.816	-0.142	-0.142	0.000	0.000	0.000	0.000
248	A	279	PHE	0	-0.014	0.010	26.323	0.000	0.000	0.000	0.000	0.000	0.000
249	A	280	ASP	-1	-0.855	-0.912	31.751	0.078	0.078	0.000	0.000	0.000	0.000
250	A	281	LEU	0	-0.046	-0.034	32.008	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	282	ALA	0	0.008	0.013	26.870	0.004	0.004	0.000	0.000	0.000	0.000
252	A	283	ILE	0	-0.032	-0.005	27.193	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	284	GLY	0	0.024	0.030	23.842	0.012	0.012	0.000	0.000	0.000	0.000
254	A	285	ASN	0	-0.047	-0.042	22.706	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	286	ASH	0	-0.023	-0.025	20.193	0.021	0.021	0.000	0.000	0.000	0.000
256	A	287	PRO	0	0.056	0.007	16.789	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	288	ASP	-1	-0.756	-0.860	18.982	0.191	0.191	0.000	0.000	0.000	0.000
258	A	289	ALA	0	0.019	0.008	21.954	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	290	ASP	-1	-0.801	-0.873	24.464	0.144	0.144	0.000	0.000	0.000	0.000
260	A	291	ARG	1	0.825	0.917	22.394	-0.172	-0.172	0.000	0.000	0.000	0.000
261	A	292	HIS	0	-0.001	-0.010	25.649	0.005	0.005	0.000	0.000	0.000	0.000
262	A	293	GLY	0	-0.010	0.001	25.741	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	294	ILE	0	-0.007	0.003	26.752	0.003	0.003	0.000	0.000	0.000	0.000
264	A	295	VAL	0	0.025	0.009	25.720	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	296	THR	0	0.023	0.016	29.129	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	297	PRO	0	0.041	0.017	30.937	0.001	0.001	0.000	0.000	0.000	0.000
267	A	298	ARG	1	0.800	0.883	32.143	-0.074	-0.074	0.000	0.000	0.000	0.000
268	A	299	GLY	0	0.035	0.030	29.012	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	300	LEU	0	-0.030	-0.017	24.418	0.004	0.004	0.000	0.000	0.000	0.000
270	A	301	MET	0	-0.033	0.003	28.333	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	302	ASN	0	0.024	0.011	29.904	0.004	0.004	0.000	0.000	0.000	0.000
272	A	303	PRO	0	0.052	0.009	28.069	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	304	ASN	0	0.083	0.024	30.994	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	305	HIS	0	-0.028	0.004	34.264	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	306	TYR	0	-0.019	-0.009	32.981	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	307	LEU	0	0.007	-0.004	33.585	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	308	ALA	0	0.000	0.011	36.413	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	309	ALA	0	0.008	0.000	38.194	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	310	ALA	0	-0.007	-0.003	37.101	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	311	LEU	0	0.030	0.021	39.235	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	312	HIS	0	0.038	0.015	41.664	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	313	HIS	0	-0.014	-0.008	41.263	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	314	LEU	0	0.000	-0.004	40.063	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	315	TYR	0	-0.006	-0.021	43.887	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	316	THR	0	-0.144	-0.058	46.827	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	317	THR	0	-0.047	-0.029	44.986	0.000	0.000	0.000	0.000	0.000	0.000
287	A	318	ARG	1	0.767	0.872	41.974	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	319	SER	0	-0.005	0.005	48.180	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	320	TRP	0	0.023	-0.006	42.678	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	321	PRO	0	-0.019	-0.010	49.981	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	322	GLY	0	0.019	0.013	52.421	0.000	0.000	0.000	0.000	0.000	0.000
292	A	323	ALA	0	0.001	0.011	47.111	0.000	0.000	0.000	0.000	0.000	0.000
293	A	324	LYS	1	0.917	0.950	47.076	-0.037	-0.037	0.000	0.000	0.000	0.000
294	A	325	VAL	0	0.024	0.016	42.644	0.003	0.003	0.000	0.000	0.000	0.000
295	A	326	GLY	0	0.008	0.005	41.319	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	327	LYS	1	0.836	0.924	38.559	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	328	THR	0	0.016	0.027	34.963	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	329	ALA	0	0.026	0.001	38.054	0.000	0.000	0.000	0.000	0.000	0.000
299	A	330	VAL	0	-0.012	0.003	33.556	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	331	THR	0	-0.006	-0.011	35.782	0.005	0.005	0.000	0.000	0.000	0.000
301	A	332	SER	0	-0.035	-0.050	36.697	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	333	ALA	0	0.033	0.002	38.548	0.000	0.000	0.000	0.000	0.000	0.000
303	A	334	LEU	0	-0.019	0.009	40.421	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	335	LEU	0	0.017	-0.007	38.297	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	336	ASP	-1	-0.789	-0.890	42.346	0.044	0.044	0.000	0.000	0.000	0.000
306	A	337	ARG	1	0.857	0.927	45.390	-0.039	-0.039	0.000	0.000	0.000	0.000
307	A	338	VAL	0	-0.003	-0.009	43.301	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	339	ALA	0	0.013	0.006	45.935	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	340	GLN	0	0.001	0.008	47.564	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	341	ALA	0	-0.056	-0.028	49.657	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	342	LEU	0	-0.078	-0.033	47.627	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	343	GLY	0	-0.010	0.002	51.445	0.000	0.000	0.000	0.000	0.000	0.000
313	A	344	ARG	1	0.808	0.898	48.900	-0.044	-0.044	0.000	0.000	0.000	0.000
314	A	345	GLU	-1	-0.890	-0.948	50.011	0.034	0.034	0.000	0.000	0.000	0.000
315	A	346	VAL	0	0.000	0.003	44.314	0.002	0.002	0.000	0.000	0.000	0.000
316	A	347	TYR	0	-0.027	-0.018	43.232	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	348	GLU	-1	-0.815	-0.906	41.574	0.046	0.046	0.000	0.000	0.000	0.000
318	A	349	THR	0	0.003	-0.009	38.695	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	350	PRO	0	-0.032	-0.011	38.033	0.001	0.001	0.000	0.000	0.000	0.000
320	A	351	VAL	0	0.024	0.012	31.868	0.002	0.002	0.000	0.000	0.000	0.000
321	A	352	GLY	0	-0.051	-0.025	32.461	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	353	PHE	0	0.096	0.038	32.221	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	354	LYS	1	0.937	0.979	33.837	-0.057	-0.057	0.000	0.000	0.000	0.000
324	A	355	HIS	1	0.776	0.891	35.543	-0.055	-0.055	0.000	0.000	0.000	0.000
325	A	356	PHE	0	0.052	0.022	35.931	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	357	VAL	0	0.005	0.026	36.085	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	358	ALA	0	0.025	0.011	38.819	0.000	0.000	0.000	0.000	0.000	0.000
328	A	359	GLY	0	0.093	0.021	42.453	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	360	LEU	0	-0.034	-0.024	37.827	0.000	0.000	0.000	0.000	0.000	0.000
330	A	361	LEU	0	-0.065	-0.044	40.858	0.000	0.000	0.000	0.000	0.000	0.000
331	A	362	GLU	-1	-0.951	-0.999	42.725	0.042	0.042	0.000	0.000	0.000	0.000
332	A	363	GLY	0	0.044	0.038	45.234	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	364	TRP	0	-0.071	-0.013	45.288	0.000	0.000	0.000	0.000	0.000	0.000
334	A	365	LEU	0	-0.050	0.007	41.467	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	366	GLY	0	0.068	0.023	43.614	0.002	0.002	0.000	0.000	0.000	0.000
336	A	367	PHE	0	0.015	0.016	37.232	0.004	0.004	0.000	0.000	0.000	0.000
337	A	368	ALA	0	0.000	0.006	37.832	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	369	GLY	0	0.023	0.007	35.333	0.006	0.006	0.000	0.000	0.000	0.000
339	A	370	GLU	-1	-0.882	-0.968	31.577	0.080	0.080	0.000	0.000	0.000	0.000
340	A	371	GLU	-1	-0.920	-0.970	30.511	0.089	0.089	0.000	0.000	0.000	0.000
341	A	372	SER	0	-0.046	-0.009	27.116	0.002	0.002	0.000	0.000	0.000	0.000
342	A	373	ALA	0	-0.022	-0.016	26.879	0.010	0.010	0.000	0.000	0.000	0.000
343	A	374	GLY	0	0.012	0.003	28.437	0.010	0.010	0.000	0.000	0.000	0.000
344	A	375	ALA	0	-0.018	-0.020	30.299	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	376	SER	0	-0.030	-0.022	33.208	0.007	0.007	0.000	0.000	0.000	0.000
346	A	377	PHE	0	0.007	-0.015	35.911	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	378	LEU	0	-0.056	0.002	39.489	0.003	0.003	0.000	0.000	0.000	0.000
348	A	379	ARG	1	0.887	0.954	41.621	-0.062	-0.062	0.000	0.000	0.000	0.000
349	A	380	PHE	0	0.008	-0.005	43.334	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	381	ASP	-1	-0.895	-0.959	46.341	0.053	0.053	0.000	0.000	0.000	0.000
351	A	382	GLY	0	-0.014	-0.005	46.902	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	383	ARG	1	0.922	0.978	44.705	-0.056	-0.056	0.000	0.000	0.000	0.000
353	A	384	PRO	0	0.018	0.012	40.800	0.003	0.003	0.000	0.000	0.000	0.000
354	A	385	PHE	0	0.011	0.012	34.863	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	386	SER	0	0.057	0.018	33.428	0.003	0.003	0.000	0.000	0.000	0.000
356	A	387	THR	0	-0.037	-0.020	35.888	0.000	0.000	0.000	0.000	0.000	0.000
357	A	388	ASP	-1	-0.815	-0.934	30.162	0.104	0.104	0.000	0.000	0.000	0.000
358	A	389	LYS	1	0.830	0.938	27.450	-0.118	-0.118	0.000	0.000	0.000	0.000
359	A	390	ASP	-1	-0.671	-0.823	30.013	0.126	0.126	0.000	0.000	0.000	0.000
360	A	391	GLY	0	-0.024	-0.021	27.792	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	392	ILE	0	0.021	0.012	27.217	0.004	0.004	0.000	0.000	0.000	0.000
362	A	393	LEU	0	-0.022	0.004	30.177	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	394	MET	0	-0.039	-0.010	31.562	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	395	GLY	0	0.043	0.016	30.809	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	396	LEU	0	0.027	0.006	31.694	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	397	LEU	0	-0.028	-0.009	34.568	-0.006	-0.006	0.000	0.000	0.000	0.000
367	A	398	ALA	0	-0.008	0.000	33.887	-0.006	-0.006	0.000	0.000	0.000	0.000
368	A	399	ALA	0	0.033	0.009	35.117	-0.004	-0.004	0.000	0.000	0.000	0.000
369	A	400	GLU	-1	-0.723	-0.827	36.853	0.065	0.065	0.000	0.000	0.000	0.000
370	A	401	LEU	0	-0.038	-0.019	38.718	-0.005	-0.005	0.000	0.000	0.000	0.000
371	A	402	MET	0	-0.053	-0.023	37.362	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	403	ALA	0	-0.026	-0.002	40.412	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	404	LYS	1	0.852	0.919	42.383	-0.063	-0.063	0.000	0.000	0.000	0.000
374	A	405	ARG	1	0.836	0.909	43.517	-0.057	-0.057	0.000	0.000	0.000	0.000
375	A	406	GLY	0	0.017	0.035	44.461	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	407	GLN	0	0.045	0.031	42.571	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	408	ALA	0	0.027	0.013	37.247	0.002	0.002	0.000	0.000	0.000	0.000
378	A	409	PRO	0	0.067	0.014	35.554	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	410	ASP	-1	-0.721	-0.883	35.275	0.071	0.071	0.000	0.000	0.000	0.000
380	A	411	ALA	0	0.017	0.017	37.345	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	412	LEU	0	-0.066	-0.017	40.596	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	413	TYR	0	0.020	-0.008	38.227	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	414	GLU	-1	-0.802	-0.879	39.807	0.051	0.051	0.000	0.000	0.000	0.000
384	A	415	ALA	0	-0.006	0.006	42.077	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	416	LEU	0	-0.053	-0.034	42.415	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	417	ALA	0	-0.003	0.003	42.111	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	418	GLU	-1	-0.922	-0.961	44.252	0.037	0.037	0.000	0.000	0.000	0.000
388	A	419	LYS	1	0.914	0.969	47.209	-0.041	-0.041	0.000	0.000	0.000	0.000
389	A	420	LEU	0	-0.058	-0.033	46.436	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	421	GLY	0	0.029	0.034	46.735	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	422	ARG	1	0.837	0.888	40.051	-0.047	-0.047	0.000	0.000	0.000	0.000
392	A	423	PRO	0	-0.055	-0.014	39.054	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	424	TYR	0	0.008	0.029	37.944	0.002	0.002	0.000	0.000	0.000	0.000
394	A	425	TYR	0	-0.048	-0.042	32.681	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	426	ALA	0	0.045	0.033	33.322	0.003	0.003	0.000	0.000	0.000	0.000
396	A	427	ARG	1	0.859	0.937	27.741	-0.073	-0.073	0.000	0.000	0.000	0.000
397	A	428	LYS	1	0.958	0.972	30.443	-0.031	-0.031	0.000	0.000	0.000	0.000
398	A	429	ASP	-1	-0.850	-0.927	26.911	0.061	0.061	0.000	0.000	0.000	0.000
399	A	430	LEU	0	-0.013	-0.016	29.985	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	431	PRO	0	0.037	0.011	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	432	VAL	0	-0.054	-0.021	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	433	SER	0	0.043	0.023	31.852	0.000	0.000	0.000	0.000	0.000	0.000
403	A	434	PRO	0	0.106	0.040	31.052	0.003	0.003	0.000	0.000	0.000	0.000
404	A	435	GLU	-1	-0.897	-0.954	33.404	-0.008	-0.008	0.000	0.000	0.000	0.000
405	A	436	ALA	0	-0.019	-0.021	36.293	0.002	0.002	0.000	0.000	0.000	0.000
406	A	437	LYS	1	0.890	0.995	30.884	-0.018	-0.018	0.000	0.000	0.000	0.000
407	A	438	ALA	0	0.003	-0.003	35.036	0.003	0.003	0.000	0.000	0.000	0.000
408	A	439	ARG	1	0.867	0.928	37.686	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	440	LEU	0	0.047	0.025	34.772	0.002	0.002	0.000	0.000	0.000	0.000
410	A	441	ALA	0	-0.083	-0.039	36.937	0.002	0.002	0.000	0.000	0.000	0.000
411	A	442	ARG	1	0.888	0.943	38.723	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	443	LEU	0	-0.039	0.005	40.685	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	444	SER	0	-0.056	-0.036	43.071	0.002	0.002	0.000	0.000	0.000	0.000
414	A	445	ALA	0	0.045	0.004	45.569	0.000	0.000	0.000	0.000	0.000	0.000
415	A	446	LYS	1	0.915	0.954	47.710	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	447	GLU	-1	-0.878	-0.926	46.188	0.013	0.013	0.000	0.000	0.000	0.000
417	A	448	VAL	0	-0.048	-0.014	43.387	0.000	0.000	0.000	0.000	0.000	0.000
418	A	449	HIS	0	0.007	-0.001	46.797	0.002	0.002	0.000	0.000	0.000	0.000
419	A	450	PRO	0	-0.010	0.018	47.734	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	451	SER	0	0.021	-0.006	50.738	0.001	0.001	0.000	0.000	0.000	0.000
421	A	452	THR	0	-0.056	-0.031	51.999	0.000	0.000	0.000	0.000	0.000	0.000
422	A	453	LEU	0	0.019	-0.002	44.478	0.000	0.000	0.000	0.000	0.000	0.000
423	A	454	ALA	0	-0.018	-0.013	45.930	0.001	0.001	0.000	0.000	0.000	0.000
424	A	455	GLY	0	-0.070	-0.041	48.040	0.000	0.000	0.000	0.000	0.000	0.000
425	A	456	GLU	-1	-0.828	-0.904	49.367	0.027	0.027	0.000	0.000	0.000	0.000
426	A	457	PRO	0	0.002	-0.008	51.774	0.000	0.000	0.000	0.000	0.000	0.000
427	A	458	VAL	0	-0.013	0.003	49.333	0.001	0.001	0.000	0.000	0.000	0.000
428	A	459	LEU	0	-0.026	-0.007	51.135	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	460	GLN	0	-0.031	-0.022	48.822	0.001	0.001	0.000	0.000	0.000	0.000
430	A	461	VAL	0	0.016	0.021	47.244	0.001	0.001	0.000	0.000	0.000	0.000
431	A	462	LEU	0	-0.051	-0.024	45.445	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	463	ASP	-1	-0.791	-0.897	43.787	0.024	0.024	0.000	0.000	0.000	0.000
433	A	464	ARG	1	0.855	0.914	44.344	-0.025	-0.025	0.000	0.000	0.000	0.000
434	A	465	ALA	0	-0.027	-0.002	42.536	0.001	0.001	0.000	0.000	0.000	0.000
435	A	466	THR	0	0.010	-0.004	44.557	0.000	0.000	0.000	0.000	0.000	0.000
436	A	467	GLY	0	0.025	0.032	45.599	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	468	ASN	0	0.025	0.000	42.260	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	469	GLY	0	0.075	0.049	46.322	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	470	GLU	-1	-0.999	-1.001	41.959	0.037	0.037	0.000	0.000	0.000	0.000
440	A	471	PRO	0	-0.023	-0.015	41.994	0.001	0.001	0.000	0.000	0.000	0.000
441	A	472	LEU	0	-0.009	-0.017	39.870	0.002	0.002	0.000	0.000	0.000	0.000
442	A	473	GLY	0	-0.073	-0.027	38.072	0.002	0.002	0.000	0.000	0.000	0.000
443	A	474	GLY	0	0.041	0.009	37.594	0.002	0.002	0.000	0.000	0.000	0.000
444	A	475	ILE	0	-0.019	-0.009	39.462	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	476	LYS	1	0.805	0.878	41.016	-0.040	-0.040	0.000	0.000	0.000	0.000
446	A	477	VAL	0	-0.002	0.013	42.950	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	478	VAL	0	0.006	-0.009	44.674	0.002	0.002	0.000	0.000	0.000	0.000
448	A	479	ALA	0	0.038	0.022	46.991	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	480	ALA	0	0.011	-0.001	48.458	0.001	0.001	0.000	0.000	0.000	0.000
450	A	481	ASN	0	-0.062	-0.035	47.662	0.003	0.003	0.000	0.000	0.000	0.000
451	A	482	ALA	0	0.038	0.021	44.018	0.002	0.002	0.000	0.000	0.000	0.000
452	A	483	TRP	0	-0.052	-0.012	37.318	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	484	PHE	0	0.049	0.002	39.774	0.002	0.002	0.000	0.000	0.000	0.000
454	A	485	ALA	0	-0.024	-0.005	37.838	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	486	VAL	0	0.031	0.016	36.570	0.002	0.002	0.000	0.000	0.000	0.000
456	A	487	ARG	1	0.924	0.965	31.100	-0.055	-0.055	0.000	0.000	0.000	0.000
457	A	488	PRO	0	0.015	0.006	33.350	0.002	0.002	0.000	0.000	0.000	0.000
458	A	489	SER	0	-0.044	0.000	26.701	0.006	0.006	0.000	0.000	0.000	0.000
459	A	490	GLY	0	-0.019	-0.022	28.777	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	491	THR	0	-0.037	-0.034	23.494	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	492	GLU	-1	-0.902	-0.948	23.039	0.037	0.037	0.000	0.000	0.000	0.000
462	A	493	ASP	-1	-0.841	-0.935	26.446	0.007	0.007	0.000	0.000	0.000	0.000
463	A	494	VAL	0	-0.021	-0.013	26.836	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	495	ALA	0	-0.009	0.000	29.996	0.001	0.001	0.000	0.000	0.000	0.000
465	A	496	LYS	1	0.875	0.931	27.272	-0.064	-0.064	0.000	0.000	0.000	0.000
466	A	497	VAL	0	0.031	0.018	32.313	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	498	TYR	0	-0.022	-0.026	30.970	0.003	0.003	0.000	0.000	0.000	0.000
468	A	499	ALA	0	0.063	0.035	35.449	-0.004	-0.004	0.000	0.000	0.000	0.000
469	A	500	GLU	-1	-0.708	-0.816	37.195	0.056	0.056	0.000	0.000	0.000	0.000
470	A	501	SER	0	0.007	-0.016	39.624	-0.003	-0.003	0.000	0.000	0.000	0.000
471	A	502	PHE	0	-0.028	-0.026	42.060	0.002	0.002	0.000	0.000	0.000	0.000
472	A	503	LEU	0	0.002	-0.015	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	504	GLY	0	-0.009	0.007	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	505	GLU	-1	-0.900	-0.966	37.218	0.045	0.045	0.000	0.000	0.000	0.000
475	A	506	ALA	0	0.012	0.007	40.642	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	507	HIS	0	0.011	0.020	43.000	0.000	0.000	0.000	0.000	0.000	0.000
477	A	508	LEU	0	0.038	0.019	36.600	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	509	GLU	-1	-0.880	-0.952	37.082	0.034	0.034	0.000	0.000	0.000	0.000
479	A	510	ARG	1	0.961	0.989	40.335	-0.024	-0.024	0.000	0.000	0.000	0.000
480	A	511	VAL	0	-0.036	-0.008	40.960	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	512	LEU	0	-0.008	-0.018	35.188	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	513	GLU	-1	-0.924	-0.944	39.179	0.021	0.021	0.000	0.000	0.000	0.000
483	A	514	GLU	-1	-0.818	-0.908	40.986	0.019	0.019	0.000	0.000	0.000	0.000
484	A	515	ALA	0	0.016	0.021	39.475	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	516	THR	0	-0.097	-0.055	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	517	ALA	0	-0.012	-0.007	39.280	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	518	LEU	0	-0.026	-0.025	42.536	-0.002	-0.002	0.000	0.000	0.000	0.000
488	A	519	LEU	0	-0.047	-0.016	36.364	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	520	HIS	0	0.049	0.004	36.061	-0.002	-0.002	0.000	0.000	0.000	0.000
490	A	521	LYS	1	0.888	0.961	40.814	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	522	ALA	0	0.021	0.006	43.047	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	523	LEU	0	-0.054	-0.007	37.722	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	524	ALA	0	-0.016	0.001	41.220	-0.002	-0.002	0.000	0.000	0.000	0.000

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