FMO DATABASE

FMODB ID: 5JG4Z

Calculation Name: 5AOE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AOE

Chain ID: A

ChEMBL ID:

UniProt ID: Q04IN8

Base Structure: X-ray

Registration Date: 2023-09-23

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	488
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8190257.182929
FMO2-HF: Nuclear repulsion	8000156.609644
FMO2-HF: Total energy	-190100.573285
FMO2-MP2: Total energy	-190663.128651

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:-16:ALA)

Summations of interaction energy for fragment #1(A:-16: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.
-1.912	1.605	0.395	-1.921	-1.99	0

Interaction energy analysis for fragmet #1(A:-16:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.017

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	-14	HIS	0	0.048	0.044	3.813	-1.166	1.426	-0.022	-1.473	-1.096	0.004
4	A	-13	HIS	0	0.009	0.001	5.056	0.361	0.361	0.000	0.000	0.000	0.000
5	A	-12	HIS	0	-0.031	-0.017	4.584	-0.103	0.039	-0.001	-0.008	-0.133	0.000
6	A	-11	HIS	0	-0.016	-0.008	2.594	-0.130	0.511	0.416	-0.406	-0.650	-0.004
7	A	-10	HIS	0	0.052	0.037	7.181	-0.059	-0.059	0.000	0.000	0.000	0.000
8	A	-9	SER	0	0.000	-0.007	10.375	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	-8	SER	0	-0.011	-0.016	12.598	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	-7	GLY	0	-0.017	0.004	10.229	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	-6	LEU	0	-0.035	-0.016	10.923	0.011	0.011	0.000	0.000	0.000	0.000
12	A	-5	VAL	0	0.021	0.005	9.421	0.001	0.001	0.000	0.000	0.000	0.000
13	A	-4	PRO	0	-0.042	-0.014	11.949	0.011	0.011	0.000	0.000	0.000	0.000
14	A	-3	ARG	1	0.863	0.921	14.974	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	-2	GLY	0	0.031	0.018	17.384	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	-1	SER	0	-0.059	-0.033	13.382	0.017	0.017	0.000	0.000	0.000	0.000
17	A	0	HIS	0	0.078	0.017	12.497	0.011	0.011	0.000	0.000	0.000	0.000
18	A	1	MET	0	-0.030	-0.019	8.553	0.059	0.059	0.000	0.000	0.000	0.000
19	A	2	ALA	0	0.007	0.011	9.954	0.047	0.047	0.000	0.000	0.000	0.000
20	A	3	ASN	0	0.031	0.011	12.626	0.060	0.060	0.000	0.000	0.000	0.000
21	A	4	LYS	1	0.940	0.974	3.562	-2.923	-2.781	0.002	-0.034	-0.111	0.000
22	A	5	ALA	0	0.003	0.003	9.044	0.083	0.083	0.000	0.000	0.000	0.000
23	A	6	VAL	0	0.003	-0.004	9.971	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	7	ASN	0	0.038	0.018	10.892	-0.117	-0.117	0.000	0.000	0.000	0.000
25	A	8	ASP	-1	-0.904	-0.963	6.620	1.493	1.493	0.000	0.000	0.000	0.000
26	A	9	PHE	0	-0.089	-0.042	10.067	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	10	ILE	0	0.009	-0.003	12.845	-0.049	-0.049	0.000	0.000	0.000	0.000
28	A	11	LEU	0	0.008	-0.007	11.599	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	12	ALA	0	-0.046	-0.001	11.732	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	13	MET	0	-0.080	-0.008	13.758	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	14	ASN	0	-0.015	-0.025	17.428	0.021	0.021	0.000	0.000	0.000	0.000
32	A	15	TYR	0	0.022	0.015	20.068	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	16	ASP	-1	-0.892	-0.957	23.727	0.110	0.110	0.000	0.000	0.000	0.000
34	A	17	LYS	1	0.926	0.956	24.094	-0.201	-0.201	0.000	0.000	0.000	0.000
35	A	18	LYS	1	1.011	1.003	28.151	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	19	LYS	1	0.904	0.996	30.511	-0.065	-0.065	0.000	0.000	0.000	0.000
37	A	20	LEU	0	0.010	0.013	26.116	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	21	LEU	0	-0.033	0.002	30.211	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	22	THR	0	-0.046	-0.059	33.294	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	23	HIS	0	0.002	0.002	36.307	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	24	GLN	0	-0.055	-0.033	39.359	0.000	0.000	0.000	0.000	0.000	0.000
42	A	25	GLY	0	0.027	0.019	42.887	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	26	GLU	-1	-0.952	-0.971	46.066	0.027	0.027	0.000	0.000	0.000	0.000
44	A	27	SER	0	-0.028	-0.013	48.452	0.001	0.001	0.000	0.000	0.000	0.000
45	A	28	ILE	0	-0.025	-0.002	50.410	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	29	GLU	-1	-0.905	-0.953	54.159	0.020	0.020	0.000	0.000	0.000	0.000
47	A	30	ASN	0	-0.014	-0.038	56.832	0.001	0.001	0.000	0.000	0.000	0.000
48	A	31	ARG	1	0.881	0.930	58.733	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	32	PHE	0	0.057	0.039	58.644	0.000	0.000	0.000	0.000	0.000	0.000
50	A	33	ILE	0	-0.012	0.001	64.559	0.000	0.000	0.000	0.000	0.000	0.000
51	A	34	LYS	1	0.882	0.956	68.073	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	35	GLU	-1	-0.913	-0.960	70.512	0.016	0.016	0.000	0.000	0.000	0.000
53	A	36	GLY	0	-0.006	0.003	72.274	0.001	0.001	0.000	0.000	0.000	0.000
54	A	37	ASN	0	-0.008	-0.004	72.693	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	38	GLN	0	0.005	-0.006	75.523	0.001	0.001	0.000	0.000	0.000	0.000
56	A	39	LEU	0	0.033	0.021	73.701	0.000	0.000	0.000	0.000	0.000	0.000
57	A	40	PRO	0	-0.029	-0.025	77.686	0.000	0.000	0.000	0.000	0.000	0.000
58	A	41	ASP	-1	-0.932	-0.976	79.955	0.016	0.016	0.000	0.000	0.000	0.000
59	A	42	GLU	-1	-0.912	-0.971	76.574	0.020	0.020	0.000	0.000	0.000	0.000
60	A	43	PHE	0	0.008	0.027	78.304	0.000	0.000	0.000	0.000	0.000	0.000
61	A	44	VAL	0	0.013	0.009	72.858	0.000	0.000	0.000	0.000	0.000	0.000
62	A	45	VAL	0	-0.006	-0.020	72.557	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	46	ILE	0	-0.012	-0.009	67.390	0.001	0.001	0.000	0.000	0.000	0.000
64	A	47	GLU	-1	-0.927	-0.977	66.794	0.021	0.021	0.000	0.000	0.000	0.000
65	A	48	ARG	1	0.900	0.952	63.040	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	49	LYS	1	0.956	0.971	59.556	-0.028	-0.028	0.000	0.000	0.000	0.000
67	A	50	LYS	1	0.931	0.997	52.437	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	51	ARG	1	0.839	0.920	55.026	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	52	SER	0	0.017	0.023	49.729	0.000	0.000	0.000	0.000	0.000	0.000
70	A	53	LEU	0	-0.008	-0.001	48.504	0.001	0.001	0.000	0.000	0.000	0.000
71	A	54	SER	0	-0.033	-0.020	43.910	0.001	0.001	0.000	0.000	0.000	0.000
72	A	55	THR	0	-0.011	-0.003	43.646	0.001	0.001	0.000	0.000	0.000	0.000
73	A	56	ASN	0	0.010	-0.006	36.839	0.000	0.000	0.000	0.000	0.000	0.000
74	A	57	THR	0	0.027	0.020	39.273	0.003	0.003	0.000	0.000	0.000	0.000
75	A	58	SER	0	0.055	0.012	34.837	0.002	0.002	0.000	0.000	0.000	0.000
76	A	59	ASP	-1	-0.955	-0.943	36.144	0.100	0.100	0.000	0.000	0.000	0.000
77	A	60	ILE	0	-0.013	-0.002	35.228	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	61	SER	0	0.010	0.002	39.532	0.001	0.001	0.000	0.000	0.000	0.000
79	A	62	VAL	0	-0.033	-0.010	40.697	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	63	THR	0	-0.029	-0.057	43.244	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	64	ALA	0	-0.050	-0.029	43.394	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	65	THR	0	0.066	0.031	44.940	0.001	0.001	0.000	0.000	0.000	0.000
83	A	66	ASN	0	-0.055	-0.022	44.228	0.000	0.000	0.000	0.000	0.000	0.000
84	A	67	ASP	-1	-0.790	-0.885	39.119	0.068	0.068	0.000	0.000	0.000	0.000
85	A	68	SER	0	-0.003	-0.022	37.707	0.002	0.002	0.000	0.000	0.000	0.000
86	A	69	ARG	1	0.779	0.850	34.949	-0.062	-0.062	0.000	0.000	0.000	0.000
87	A	70	LEU	0	-0.027	0.002	34.374	0.007	0.007	0.000	0.000	0.000	0.000
88	A	71	TYR	0	0.001	0.017	30.060	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	72	PRO	0	0.046	0.010	33.277	0.005	0.005	0.000	0.000	0.000	0.000
90	A	73	GLY	0	0.088	0.047	28.988	0.001	0.001	0.000	0.000	0.000	0.000
91	A	74	ALA	0	-0.065	-0.006	28.102	0.011	0.011	0.000	0.000	0.000	0.000
92	A	75	LEU	0	0.006	-0.002	23.400	0.005	0.005	0.000	0.000	0.000	0.000
93	A	76	LEU	0	-0.011	-0.022	27.363	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	77	VAL	0	-0.008	-0.011	26.694	0.012	0.012	0.000	0.000	0.000	0.000
95	A	78	VAL	0	-0.023	-0.009	26.845	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	79	ASP	-1	-0.741	-0.823	28.646	0.071	0.071	0.000	0.000	0.000	0.000
97	A	80	GLU	-1	-0.890	-0.959	31.372	0.051	0.051	0.000	0.000	0.000	0.000
98	A	81	THR	0	0.000	-0.037	33.117	0.001	0.001	0.000	0.000	0.000	0.000
99	A	82	LEU	0	-0.050	-0.027	30.748	0.001	0.001	0.000	0.000	0.000	0.000
100	A	83	LEU	0	-0.019	-0.009	33.764	0.001	0.001	0.000	0.000	0.000	0.000
101	A	84	GLU	-1	-0.941	-0.981	36.828	0.045	0.045	0.000	0.000	0.000	0.000
102	A	85	ASN	0	-0.130	-0.061	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	86	ASN	0	0.013	0.021	38.181	0.000	0.000	0.000	0.000	0.000	0.000
104	A	87	PRO	0	0.042	0.034	33.785	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	88	THR	0	0.028	0.015	30.393	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	89	LEU	0	-0.036	-0.019	30.265	0.007	0.007	0.000	0.000	0.000	0.000
107	A	90	LEU	0	-0.019	-0.015	23.003	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	91	ALA	0	-0.042	-0.021	27.228	0.010	0.010	0.000	0.000	0.000	0.000
109	A	92	VAL	0	-0.052	-0.027	23.040	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	93	ASP	-1	-0.783	-0.872	23.470	0.116	0.116	0.000	0.000	0.000	0.000
111	A	94	ARG	1	0.845	0.914	23.329	-0.157	-0.157	0.000	0.000	0.000	0.000
112	A	95	ALA	0	0.001	0.016	21.757	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	96	PRO	0	0.004	-0.007	23.896	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	97	MET	0	-0.025	0.018	25.226	0.013	0.013	0.000	0.000	0.000	0.000
115	A	98	THR	0	-0.025	-0.033	27.548	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	99	TYR	0	-0.065	-0.059	29.833	0.005	0.005	0.000	0.000	0.000	0.000
117	A	100	SER	0	0.002	0.007	32.856	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	101	ILE	0	0.045	0.022	35.337	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	102	ASP	-1	-0.867	-0.919	38.871	0.094	0.094	0.000	0.000	0.000	0.000
120	A	103	LEU	0	0.053	-0.004	41.442	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	104	PRO	0	-0.063	-0.018	44.914	0.001	0.001	0.000	0.000	0.000	0.000
122	A	105	GLY	0	-0.002	-0.011	47.791	0.000	0.000	0.000	0.000	0.000	0.000
123	A	106	LEU	0	-0.009	0.012	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	107	ALA	0	0.020	0.019	44.025	0.002	0.002	0.000	0.000	0.000	0.000
125	A	108	SER	0	-0.007	-0.021	39.409	0.004	0.004	0.000	0.000	0.000	0.000
126	A	109	SER	0	-0.003	-0.008	38.480	0.006	0.006	0.000	0.000	0.000	0.000
127	A	110	ASP	-1	-0.905	-0.951	38.492	0.097	0.097	0.000	0.000	0.000	0.000
128	A	111	SER	0	-0.085	-0.033	38.510	0.001	0.001	0.000	0.000	0.000	0.000
129	A	112	PHE	0	-0.054	-0.026	34.074	0.004	0.004	0.000	0.000	0.000	0.000
130	A	113	LEU	0	0.045	0.022	34.387	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	114	GLN	0	-0.023	-0.003	29.683	0.008	0.008	0.000	0.000	0.000	0.000
132	A	115	VAL	0	-0.024	-0.008	31.142	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	116	GLU	-1	-0.934	-0.981	29.005	0.136	0.136	0.000	0.000	0.000	0.000
134	A	117	ASP	-1	-0.890	-0.936	28.378	0.126	0.126	0.000	0.000	0.000	0.000
135	A	118	PRO	0	-0.019	-0.002	27.936	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	119	SER	0	0.078	0.024	30.395	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	120	ASN	0	0.010	-0.006	33.156	0.002	0.002	0.000	0.000	0.000	0.000
138	A	121	SER	0	-0.060	-0.036	36.495	0.000	0.000	0.000	0.000	0.000	0.000
139	A	122	SER	0	-0.006	0.009	33.691	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	123	VAL	0	0.018	0.016	33.430	0.000	0.000	0.000	0.000	0.000	0.000
141	A	124	ARG	1	0.964	0.990	36.130	-0.072	-0.072	0.000	0.000	0.000	0.000
142	A	125	GLY	0	-0.004	0.002	39.396	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	126	ALA	0	0.050	0.024	37.193	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	127	VAL	0	0.029	0.017	38.324	0.000	0.000	0.000	0.000	0.000	0.000
145	A	128	ASN	0	-0.021	-0.030	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	129	ASP	-1	-0.929	-0.962	42.079	0.076	0.076	0.000	0.000	0.000	0.000
147	A	130	LEU	0	0.006	0.009	40.088	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	131	LEU	0	0.000	-0.007	43.459	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	132	ALA	0	0.005	0.009	46.228	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	133	LYS	1	0.887	0.936	44.144	-0.076	-0.076	0.000	0.000	0.000	0.000
151	A	134	TRP	0	0.069	0.040	46.441	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	135	HIS	0	0.007	0.022	48.344	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	136	GLN	0	-0.083	-0.052	51.404	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	137	ASP	-1	-0.991	-0.963	50.250	0.065	0.065	0.000	0.000	0.000	0.000
155	A	138	TYR	0	0.065	0.022	50.503	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	139	GLY	0	-0.065	-0.042	51.873	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	140	GLN	0	0.034	0.009	52.863	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	141	VAL	0	-0.099	-0.033	54.568	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	142	ASN	0	0.037	0.010	55.902	0.002	0.002	0.000	0.000	0.000	0.000
160	A	143	ASN	0	-0.038	-0.016	56.787	0.001	0.001	0.000	0.000	0.000	0.000
161	A	144	VAL	0	0.012	0.007	50.853	0.002	0.002	0.000	0.000	0.000	0.000
162	A	145	PRO	0	-0.036	-0.008	53.260	0.000	0.000	0.000	0.000	0.000	0.000
163	A	146	ALA	0	0.021	0.012	50.981	0.003	0.003	0.000	0.000	0.000	0.000
164	A	147	ARG	1	0.940	0.967	43.563	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	148	MET	0	0.026	0.013	50.010	0.000	0.000	0.000	0.000	0.000	0.000
166	A	149	GLN	0	-0.056	-0.022	45.984	0.004	0.004	0.000	0.000	0.000	0.000
167	A	150	TYR	0	-0.031	-0.081	51.197	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	151	GLU	-1	-0.891	-0.943	48.698	0.059	0.059	0.000	0.000	0.000	0.000
169	A	152	LYS	1	0.958	1.001	52.491	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	153	ILE	0	-0.022	-0.019	52.281	0.001	0.001	0.000	0.000	0.000	0.000
171	A	154	THR	0	0.044	0.026	55.825	0.000	0.000	0.000	0.000	0.000	0.000
172	A	155	ALA	0	-0.016	0.003	56.688	0.001	0.001	0.000	0.000	0.000	0.000
173	A	156	HIS	0	0.039	0.018	56.483	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	157	SER	0	0.032	0.017	53.459	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	158	MET	0	0.079	0.036	51.876	0.002	0.002	0.000	0.000	0.000	0.000
176	A	159	GLU	-1	-0.823	-0.917	47.333	0.041	0.041	0.000	0.000	0.000	0.000
177	A	160	GLN	0	-0.007	-0.011	48.898	0.001	0.001	0.000	0.000	0.000	0.000
178	A	161	LEU	0	-0.002	-0.013	50.162	0.002	0.002	0.000	0.000	0.000	0.000
179	A	162	LYS	1	0.860	0.949	46.068	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	163	VAL	0	-0.024	0.008	45.188	0.003	0.003	0.000	0.000	0.000	0.000
181	A	164	LYS	1	0.852	0.934	45.559	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	165	PHE	0	-0.037	-0.032	47.118	0.003	0.003	0.000	0.000	0.000	0.000
183	A	166	GLY	0	0.042	0.037	43.434	0.003	0.003	0.000	0.000	0.000	0.000
184	A	167	SER	0	0.024	-0.015	41.513	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	168	ALA	0	0.046	0.036	42.759	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	169	PHE	0	0.005	0.038	44.568	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	170	GLU	-1	-0.851	-0.934	47.471	0.036	0.036	0.000	0.000	0.000	0.000
188	A	171	LYS	1	0.918	0.969	46.826	-0.048	-0.048	0.000	0.000	0.000	0.000
189	A	172	THR	0	0.021	-0.002	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	173	GLY	0	-0.013	-0.016	51.542	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	174	ASN	0	0.015	-0.003	51.742	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	175	SER	0	-0.090	-0.030	54.501	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	176	LEU	0	-0.012	-0.017	55.058	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	177	ASP	-1	-0.972	-0.974	57.757	0.026	0.026	0.000	0.000	0.000	0.000
195	A	178	ILE	0	-0.003	0.005	56.215	0.000	0.000	0.000	0.000	0.000	0.000
196	A	179	ASP	-1	-0.780	-0.870	59.426	0.023	0.023	0.000	0.000	0.000	0.000
197	A	180	PHE	0	0.020	-0.016	55.609	0.000	0.000	0.000	0.000	0.000	0.000
198	A	181	ASN	0	0.038	0.016	61.037	0.000	0.000	0.000	0.000	0.000	0.000
199	A	182	SER	0	0.003	-0.005	63.856	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	183	VAL	0	-0.036	0.003	61.737	0.000	0.000	0.000	0.000	0.000	0.000
201	A	184	HIS	0	-0.074	-0.045	59.080	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	185	SER	0	-0.056	-0.035	64.224	0.000	0.000	0.000	0.000	0.000	0.000
203	A	186	GLY	0	0.014	-0.002	67.140	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	187	GLU	-1	-0.928	-0.963	68.644	0.019	0.019	0.000	0.000	0.000	0.000
205	A	188	LYS	1	0.896	0.927	66.303	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	189	GLN	0	-0.043	0.000	64.797	0.001	0.001	0.000	0.000	0.000	0.000
207	A	190	ILE	0	0.032	0.009	60.034	0.000	0.000	0.000	0.000	0.000	0.000
208	A	191	GLN	0	-0.008	0.001	59.181	0.001	0.001	0.000	0.000	0.000	0.000
209	A	192	ILE	0	-0.012	-0.008	54.378	0.000	0.000	0.000	0.000	0.000	0.000
210	A	193	VAL	0	-0.027	-0.024	55.737	0.001	0.001	0.000	0.000	0.000	0.000
211	A	194	ASN	0	0.009	0.001	48.728	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	195	PHE	0	0.027	0.013	52.580	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	196	LYS	1	0.849	0.938	45.188	-0.063	-0.063	0.000	0.000	0.000	0.000
214	A	197	GLN	0	0.048	0.026	50.185	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	198	ILE	0	-0.045	-0.011	44.267	0.000	0.000	0.000	0.000	0.000	0.000
216	A	199	TYR	0	-0.012	-0.002	47.284	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	200	TYR	0	0.022	0.019	42.003	0.002	0.002	0.000	0.000	0.000	0.000
218	A	201	THR	0	-0.075	-0.037	39.289	0.000	0.000	0.000	0.000	0.000	0.000
219	A	202	VAL	0	-0.016	0.001	35.409	0.002	0.002	0.000	0.000	0.000	0.000
220	A	203	SER	0	-0.018	-0.026	33.599	0.000	0.000	0.000	0.000	0.000	0.000
221	A	204	VAL	0	-0.025	-0.025	27.727	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	205	ASP	-1	-0.883	-0.923	27.504	0.212	0.212	0.000	0.000	0.000	0.000
223	A	206	ALA	0	-0.045	-0.032	24.655	0.004	0.004	0.000	0.000	0.000	0.000
224	A	207	VAL	0	0.002	-0.003	20.110	0.011	0.011	0.000	0.000	0.000	0.000
225	A	208	LYS	1	0.930	0.978	18.408	-0.382	-0.382	0.000	0.000	0.000	0.000
226	A	209	ASN	0	-0.045	-0.020	14.909	0.084	0.084	0.000	0.000	0.000	0.000
227	A	210	PRO	0	0.025	0.008	15.143	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	211	GLY	0	0.014	-0.011	15.201	-0.047	-0.047	0.000	0.000	0.000	0.000
229	A	212	ASP	-1	-0.843	-0.918	16.214	0.437	0.437	0.000	0.000	0.000	0.000
230	A	213	VAL	0	-0.018	0.000	18.666	-0.035	-0.035	0.000	0.000	0.000	0.000
231	A	214	PHE	0	-0.042	-0.029	17.997	-0.038	-0.038	0.000	0.000	0.000	0.000
232	A	215	GLN	0	0.058	0.026	19.750	0.018	0.018	0.000	0.000	0.000	0.000
233	A	216	ASP	-1	-0.871	-0.948	16.855	0.311	0.311	0.000	0.000	0.000	0.000
234	A	217	THR	0	-0.097	-0.077	17.438	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	218	VAL	0	-0.021	0.007	18.748	-0.026	-0.026	0.000	0.000	0.000	0.000
236	A	219	THR	0	0.018	0.016	16.090	0.042	0.042	0.000	0.000	0.000	0.000
237	A	220	VAL	0	0.033	0.000	12.748	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	221	GLU	-1	-0.921	-0.981	16.101	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	222	ASP	-1	-0.765	-0.857	18.513	0.069	0.069	0.000	0.000	0.000	0.000
240	A	223	LEU	0	-0.033	-0.011	17.584	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	224	LYS	1	0.959	0.982	15.079	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	225	GLN	0	-0.028	0.008	21.017	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	226	ARG	1	0.921	0.964	23.756	-0.081	-0.081	0.000	0.000	0.000	0.000
244	A	227	GLY	0	0.014	0.006	24.399	0.004	0.004	0.000	0.000	0.000	0.000
245	A	228	ILE	0	-0.028	-0.004	20.630	0.003	0.003	0.000	0.000	0.000	0.000
246	A	229	SER	0	-0.011	-0.029	19.973	0.000	0.000	0.000	0.000	0.000	0.000
247	A	230	ALA	0	0.014	-0.003	19.370	0.014	0.014	0.000	0.000	0.000	0.000
248	A	231	GLU	-1	-0.938	-0.973	21.183	0.050	0.050	0.000	0.000	0.000	0.000
249	A	232	ARG	1	0.805	0.908	23.957	-0.077	-0.077	0.000	0.000	0.000	0.000
250	A	233	PRO	0	0.021	0.024	22.464	0.007	0.007	0.000	0.000	0.000	0.000
251	A	234	LEU	0	0.008	-0.006	20.900	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	235	VAL	0	0.000	0.002	23.991	0.015	0.015	0.000	0.000	0.000	0.000
253	A	236	TYR	0	-0.039	-0.034	24.705	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	237	ILE	0	-0.016	-0.001	27.600	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	238	SER	0	0.035	0.014	29.509	0.001	0.001	0.000	0.000	0.000	0.000
256	A	239	SER	0	0.001	-0.002	31.080	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	240	VAL	0	0.001	0.005	34.837	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	241	ALA	0	-0.002	-0.009	37.895	0.000	0.000	0.000	0.000	0.000	0.000
259	A	242	TYR	0	0.029	0.002	38.160	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	243	GLY	0	0.008	-0.016	44.005	0.000	0.000	0.000	0.000	0.000	0.000
261	A	244	ARG	1	0.770	0.877	47.737	-0.047	-0.047	0.000	0.000	0.000	0.000
262	A	245	GLN	0	0.013	-0.015	46.774	0.002	0.002	0.000	0.000	0.000	0.000
263	A	246	VAL	0	-0.002	0.008	50.892	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	247	TYR	0	-0.025	-0.008	47.758	0.001	0.001	0.000	0.000	0.000	0.000
265	A	248	LEU	0	0.004	-0.002	54.480	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	249	LYS	1	0.818	0.894	57.868	-0.029	-0.029	0.000	0.000	0.000	0.000
267	A	250	LEU	0	0.008	-0.006	59.906	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	251	GLU	-1	-0.812	-0.897	63.196	0.027	0.027	0.000	0.000	0.000	0.000
269	A	252	THR	0	0.033	0.020	65.168	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	253	THR	0	0.033	0.020	68.706	0.000	0.000	0.000	0.000	0.000	0.000
271	A	254	SER	0	-0.011	0.011	71.178	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	255	LYS	1	0.836	0.895	70.366	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	256	SER	0	-0.020	0.005	71.665	0.000	0.000	0.000	0.000	0.000	0.000
274	A	257	ASP	-1	-0.802	-0.904	69.147	0.025	0.025	0.000	0.000	0.000	0.000
275	A	258	GLU	-1	-0.916	-0.957	68.890	0.027	0.027	0.000	0.000	0.000	0.000
276	A	259	VAL	0	-0.033	-0.027	65.920	0.001	0.001	0.000	0.000	0.000	0.000
277	A	260	GLU	-1	-0.961	-0.986	61.977	0.036	0.036	0.000	0.000	0.000	0.000
278	A	261	ALA	0	0.037	0.023	64.833	0.001	0.001	0.000	0.000	0.000	0.000
279	A	262	ALA	0	-0.017	0.001	67.325	0.000	0.000	0.000	0.000	0.000	0.000
280	A	263	PHE	0	0.007	-0.020	63.459	0.000	0.000	0.000	0.000	0.000	0.000
281	A	264	GLU	-1	-0.986	-1.009	62.650	0.036	0.036	0.000	0.000	0.000	0.000
282	A	265	ALA	0	0.054	0.040	63.791	0.001	0.001	0.000	0.000	0.000	0.000
283	A	266	LEU	0	-0.070	-0.028	65.258	0.000	0.000	0.000	0.000	0.000	0.000
284	A	267	ILE	0	-0.027	-0.002	59.672	0.001	0.001	0.000	0.000	0.000	0.000
285	A	268	LYN	0	0.040	0.085	59.857	0.001	0.001	0.000	0.000	0.000	0.000
286	A	269	GLY	0	0.060	0.034	64.116	0.000	0.000	0.000	0.000	0.000	0.000
287	A	270	VAL	0	-0.070	-0.019	66.957	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	271	LYS	1	0.893	0.934	69.425	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	272	VAL	0	0.027	0.010	72.108	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	273	ALA	0	0.009	-0.019	74.768	0.000	0.000	0.000	0.000	0.000	0.000
291	A	274	PRO	0	-0.005	0.008	76.998	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	275	GLN	0	0.042	0.003	78.756	0.001	0.001	0.000	0.000	0.000	0.000
293	A	276	THR	0	-0.021	-0.016	80.361	0.000	0.000	0.000	0.000	0.000	0.000
294	A	277	GLU	-1	-0.945	-0.968	75.566	0.025	0.025	0.000	0.000	0.000	0.000
295	A	278	TRP	0	0.110	0.045	70.911	0.000	0.000	0.000	0.000	0.000	0.000
296	A	279	LYS	1	0.898	0.947	74.010	-0.025	-0.025	0.000	0.000	0.000	0.000
297	A	280	GLN	0	-0.004	0.023	76.007	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	281	ILE	0	0.017	0.016	69.467	0.000	0.000	0.000	0.000	0.000	0.000
299	A	282	LEU	0	-0.023	0.025	70.041	0.000	0.000	0.000	0.000	0.000	0.000
300	A	283	ASP	-1	-0.929	-0.954	71.991	0.024	0.024	0.000	0.000	0.000	0.000
301	A	284	ASN	0	-0.049	-0.010	73.617	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	285	THR	0	-0.113	-0.117	67.451	0.000	0.000	0.000	0.000	0.000	0.000
303	A	286	GLU	-1	-0.980	-0.977	68.320	0.024	0.024	0.000	0.000	0.000	0.000
304	A	287	VAL	0	-0.017	0.000	62.953	0.001	0.001	0.000	0.000	0.000	0.000
305	A	288	LYS	1	0.883	0.953	60.421	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	289	ALA	0	0.030	0.007	58.622	0.001	0.001	0.000	0.000	0.000	0.000
307	A	290	VAL	0	-0.001	-0.007	53.243	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	291	ILE	0	-0.021	-0.002	54.524	0.002	0.002	0.000	0.000	0.000	0.000
309	A	292	LEU	0	-0.022	-0.012	48.260	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	293	GLY	0	0.060	0.035	50.481	0.002	0.002	0.000	0.000	0.000	0.000
311	A	294	GLY	0	0.016	-0.003	51.073	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	295	ASP	-1	-0.842	-0.929	53.175	0.046	0.046	0.000	0.000	0.000	0.000
313	A	296	PRO	0	-0.033	-0.031	54.332	0.000	0.000	0.000	0.000	0.000	0.000
314	A	297	SER	0	0.034	0.000	49.061	0.001	0.001	0.000	0.000	0.000	0.000
315	A	298	SER	0	-0.071	-0.004	50.256	0.001	0.001	0.000	0.000	0.000	0.000
316	A	299	GLY	0	0.000	-0.005	50.240	0.000	0.000	0.000	0.000	0.000	0.000
317	A	300	ALA	0	0.016	0.010	51.036	0.001	0.001	0.000	0.000	0.000	0.000
318	A	301	ARG	1	0.955	0.972	53.149	-0.041	-0.041	0.000	0.000	0.000	0.000
319	A	302	VAL	0	0.010	0.014	56.792	0.001	0.001	0.000	0.000	0.000	0.000
320	A	303	VAL	0	-0.007	0.006	58.878	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	304	THR	0	-0.030	-0.034	61.996	0.000	0.000	0.000	0.000	0.000	0.000
322	A	305	GLY	0	0.035	0.008	64.964	0.000	0.000	0.000	0.000	0.000	0.000
323	A	306	LYS	1	0.982	0.994	67.708	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	307	VAL	0	0.057	-0.008	67.798	0.001	0.001	0.000	0.000	0.000	0.000
325	A	308	ASP	-1	-0.984	-0.983	67.995	0.030	0.030	0.000	0.000	0.000	0.000
326	A	309	MET	0	0.058	0.048	64.799	0.000	0.000	0.000	0.000	0.000	0.000
327	A	310	VAL	0	-0.034	-0.010	62.357	0.001	0.001	0.000	0.000	0.000	0.000
328	A	311	GLU	-1	-0.961	-0.979	62.693	0.037	0.037	0.000	0.000	0.000	0.000
329	A	312	ASP	-1	-0.829	-0.927	63.464	0.036	0.036	0.000	0.000	0.000	0.000
330	A	313	LEU	0	-0.003	0.003	59.501	0.002	0.002	0.000	0.000	0.000	0.000
331	A	314	ILE	0	0.011	0.016	58.024	0.002	0.002	0.000	0.000	0.000	0.000
332	A	315	GLN	0	0.018	-0.003	58.339	0.002	0.002	0.000	0.000	0.000	0.000
333	A	316	GLU	-1	-0.921	-0.940	58.700	0.041	0.041	0.000	0.000	0.000	0.000
334	A	317	GLY	0	-0.038	-0.024	55.064	0.001	0.001	0.000	0.000	0.000	0.000
335	A	318	SER	0	-0.067	-0.042	54.620	0.002	0.002	0.000	0.000	0.000	0.000
336	A	319	ARG	1	0.925	0.973	55.790	-0.043	-0.043	0.000	0.000	0.000	0.000
337	A	320	PHE	0	-0.006	-0.005	48.315	0.000	0.000	0.000	0.000	0.000	0.000
338	A	321	THR	0	0.003	0.004	53.394	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	322	ALA	0	0.043	0.014	51.324	0.001	0.001	0.000	0.000	0.000	0.000
340	A	323	ASP	-1	-0.934	-0.968	52.222	0.047	0.047	0.000	0.000	0.000	0.000
341	A	324	HIS	0	-0.100	-0.054	52.013	0.000	0.000	0.000	0.000	0.000	0.000
342	A	325	PRO	0	-0.024	0.013	48.363	0.002	0.002	0.000	0.000	0.000	0.000
343	A	326	GLY	0	0.019	-0.002	47.448	0.003	0.003	0.000	0.000	0.000	0.000
344	A	327	LEU	0	-0.050	-0.018	44.994	0.001	0.001	0.000	0.000	0.000	0.000
345	A	328	PRO	0	0.014	-0.004	40.841	0.000	0.000	0.000	0.000	0.000	0.000
346	A	329	ILE	0	-0.017	-0.003	42.892	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	330	SER	0	-0.033	-0.029	41.168	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	331	TYR	0	0.035	0.038	34.669	0.001	0.001	0.000	0.000	0.000	0.000
349	A	332	THR	0	0.051	0.037	33.233	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	333	THR	0	-0.011	-0.005	30.354	0.007	0.007	0.000	0.000	0.000	0.000
351	A	334	SER	0	0.021	0.018	27.457	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	335	PHE	0	0.010	-0.009	23.672	0.001	0.001	0.000	0.000	0.000	0.000
353	A	336	LEU	0	-0.004	-0.001	20.017	0.012	0.012	0.000	0.000	0.000	0.000
354	A	337	ARG	1	0.852	0.947	17.528	-0.256	-0.256	0.000	0.000	0.000	0.000
355	A	338	ASP	-1	-0.844	-0.950	18.839	0.293	0.293	0.000	0.000	0.000	0.000
356	A	339	ASN	0	-0.004	0.025	21.387	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	340	VAL	0	-0.029	0.003	24.611	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	341	VAL	0	0.029	0.013	26.801	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	342	ALA	0	-0.028	-0.024	29.620	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	343	THR	0	-0.067	-0.036	30.991	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	344	PHE	0	0.008	0.003	33.402	0.001	0.001	0.000	0.000	0.000	0.000
362	A	345	GLN	0	-0.026	-0.009	36.392	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	346	ASN	0	0.032	0.024	38.583	0.001	0.001	0.000	0.000	0.000	0.000
364	A	347	SER	0	-0.019	-0.021	41.722	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	348	THR	0	0.055	0.027	44.789	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	349	ASP	-1	-0.896	-0.949	47.932	0.033	0.033	0.000	0.000	0.000	0.000
367	A	350	TYR	0	-0.041	-0.035	51.367	0.000	0.000	0.000	0.000	0.000	0.000
368	A	351	VAL	0	0.027	0.005	54.363	0.000	0.000	0.000	0.000	0.000	0.000
369	A	352	GLU	-1	-0.921	-0.954	58.139	0.032	0.032	0.000	0.000	0.000	0.000
370	A	353	THR	0	-0.009	-0.016	59.791	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	354	LYS	1	0.867	0.935	63.327	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	355	VAL	0	0.024	0.016	66.140	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	356	THR	0	0.045	0.027	69.512	0.001	0.001	0.000	0.000	0.000	0.000
374	A	357	ALA	0	0.005	0.013	73.023	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	358	TYR	0	-0.026	-0.015	75.840	0.000	0.000	0.000	0.000	0.000	0.000
376	A	359	ARG	1	0.985	0.988	78.456	-0.019	-0.019	0.000	0.000	0.000	0.000
377	A	360	ASN	0	0.030	0.015	81.783	0.000	0.000	0.000	0.000	0.000	0.000
378	A	361	GLY	0	0.012	0.007	84.753	0.000	0.000	0.000	0.000	0.000	0.000
379	A	362	ASP	-1	-0.924	-0.957	88.213	0.013	0.013	0.000	0.000	0.000	0.000
380	A	363	LEU	0	-0.033	-0.015	91.868	0.000	0.000	0.000	0.000	0.000	0.000
381	A	364	LEU	0	-0.018	-0.015	94.932	0.000	0.000	0.000	0.000	0.000	0.000
382	A	365	LEU	0	-0.045	-0.025	98.085	0.000	0.000	0.000	0.000	0.000	0.000
383	A	366	ASP	-1	-0.833	-0.917	101.564	0.010	0.010	0.000	0.000	0.000	0.000
384	A	367	HIS	0	-0.022	-0.004	104.783	0.000	0.000	0.000	0.000	0.000	0.000
385	A	368	SER	0	0.059	0.005	108.205	0.000	0.000	0.000	0.000	0.000	0.000
386	A	369	GLY	0	0.000	0.010	111.157	0.000	0.000	0.000	0.000	0.000	0.000
387	A	370	ALA	0	-0.058	-0.032	113.241	0.000	0.000	0.000	0.000	0.000	0.000
388	A	371	TYR	0	-0.031	-0.039	111.083	0.000	0.000	0.000	0.000	0.000	0.000
389	A	372	VAL	0	0.010	0.022	113.412	0.000	0.000	0.000	0.000	0.000	0.000
390	A	373	ALA	0	-0.003	-0.006	109.090	0.000	0.000	0.000	0.000	0.000	0.000
391	A	374	GLN	0	-0.008	-0.018	108.039	0.000	0.000	0.000	0.000	0.000	0.000
392	A	375	TYR	0	0.066	0.023	102.710	0.000	0.000	0.000	0.000	0.000	0.000
393	A	376	TYR	0	-0.048	-0.038	101.916	0.000	0.000	0.000	0.000	0.000	0.000
394	A	377	ILE	0	0.002	0.007	96.280	0.000	0.000	0.000	0.000	0.000	0.000
395	A	378	THR	0	-0.010	-0.006	95.304	0.000	0.000	0.000	0.000	0.000	0.000
396	A	379	TRP	0	0.004	0.001	89.354	0.000	0.000	0.000	0.000	0.000	0.000
397	A	380	ASP	-1	-0.803	-0.889	87.317	0.011	0.011	0.000	0.000	0.000	0.000
398	A	381	GLU	-1	-0.955	-0.985	85.352	0.012	0.012	0.000	0.000	0.000	0.000
399	A	382	LEU	0	-0.033	-0.029	79.058	0.000	0.000	0.000	0.000	0.000	0.000
400	A	383	SER	0	-0.030	-0.010	79.744	0.000	0.000	0.000	0.000	0.000	0.000
401	A	384	TYR	0	0.024	-0.004	74.964	0.000	0.000	0.000	0.000	0.000	0.000
402	A	385	ASP	-1	-0.864	-0.942	75.798	0.011	0.011	0.000	0.000	0.000	0.000
403	A	386	HIS	0	0.027	0.013	73.284	0.001	0.001	0.000	0.000	0.000	0.000
404	A	387	GLN	0	-0.085	-0.038	71.357	0.000	0.000	0.000	0.000	0.000	0.000
405	A	388	GLY	0	0.009	-0.006	71.758	0.000	0.000	0.000	0.000	0.000	0.000
406	A	389	LYS	1	0.891	0.954	73.031	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	390	GLU	-1	-0.912	-0.946	76.330	0.015	0.015	0.000	0.000	0.000	0.000
408	A	391	VAL	0	-0.020	-0.006	78.843	0.000	0.000	0.000	0.000	0.000	0.000
409	A	392	LEU	0	0.010	0.004	82.004	0.000	0.000	0.000	0.000	0.000	0.000
410	A	393	THR	0	-0.020	-0.009	85.215	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	394	PRO	0	0.044	0.023	87.754	0.000	0.000	0.000	0.000	0.000	0.000
412	A	395	LYS	1	0.874	0.955	88.746	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	396	ALA	0	0.004	-0.023	92.975	0.000	0.000	0.000	0.000	0.000	0.000
414	A	397	TRP	0	0.032	0.025	96.401	0.000	0.000	0.000	0.000	0.000	0.000
415	A	398	ASP	-1	-0.897	-0.950	98.373	0.009	0.009	0.000	0.000	0.000	0.000
416	A	399	ARG	1	0.877	0.917	100.470	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	400	ASN	0	-0.008	-0.006	99.451	0.000	0.000	0.000	0.000	0.000	0.000
418	A	401	GLY	0	-0.022	-0.006	103.458	0.000	0.000	0.000	0.000	0.000	0.000
419	A	402	GLN	0	-0.018	0.017	105.700	0.000	0.000	0.000	0.000	0.000	0.000
420	A	403	ASP	-1	-0.858	-0.918	108.825	0.008	0.008	0.000	0.000	0.000	0.000
421	A	404	LEU	0	-0.055	-0.020	106.006	0.000	0.000	0.000	0.000	0.000	0.000
422	A	405	THR	0	-0.024	-0.019	110.577	0.000	0.000	0.000	0.000	0.000	0.000
423	A	406	ALA	0	-0.017	0.042	111.656	0.000	0.000	0.000	0.000	0.000	0.000
424	A	407	HIS	0	-0.118	-0.079	107.479	0.000	0.000	0.000	0.000	0.000	0.000
425	A	408	PHE	0	0.032	-0.004	104.236	0.000	0.000	0.000	0.000	0.000	0.000
426	A	409	THR	0	-0.015	0.001	103.536	0.000	0.000	0.000	0.000	0.000	0.000
427	A	410	THR	0	-0.016	-0.015	100.255	0.000	0.000	0.000	0.000	0.000	0.000
428	A	411	SER	0	0.014	0.009	95.093	0.000	0.000	0.000	0.000	0.000	0.000
429	A	412	ILE	0	-0.036	-0.020	93.926	0.000	0.000	0.000	0.000	0.000	0.000
430	A	413	PRO	0	0.028	0.028	90.450	0.000	0.000	0.000	0.000	0.000	0.000
431	A	414	LEU	0	-0.019	-0.010	89.131	0.000	0.000	0.000	0.000	0.000	0.000
432	A	415	LYS	1	0.940	0.974	83.640	-0.013	-0.013	0.000	0.000	0.000	0.000
433	A	416	GLY	0	0.099	0.038	81.970	0.000	0.000	0.000	0.000	0.000	0.000
434	A	417	ASN	0	-0.053	-0.014	81.313	0.000	0.000	0.000	0.000	0.000	0.000
435	A	418	VAL	0	0.001	0.016	82.735	0.000	0.000	0.000	0.000	0.000	0.000
436	A	419	ARG	1	0.832	0.907	79.898	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	420	ASN	0	0.019	0.001	86.689	0.000	0.000	0.000	0.000	0.000	0.000
438	A	421	LEU	0	-0.007	0.009	89.687	0.000	0.000	0.000	0.000	0.000	0.000
439	A	422	SER	0	-0.036	-0.001	92.010	0.000	0.000	0.000	0.000	0.000	0.000
440	A	423	VAL	0	0.010	0.003	95.528	0.000	0.000	0.000	0.000	0.000	0.000
441	A	424	LYS	1	0.981	0.989	98.647	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	425	ILE	0	-0.010	-0.004	102.189	0.000	0.000	0.000	0.000	0.000	0.000
443	A	426	ARG	1	0.873	0.946	105.327	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	427	GLU	-1	-0.791	-0.920	108.912	0.009	0.009	0.000	0.000	0.000	0.000
445	A	428	CYS	0	-0.062	-0.010	112.235	0.000	0.000	0.000	0.000	0.000	0.000
446	A	429	THR	0	0.042	0.011	115.713	0.000	0.000	0.000	0.000	0.000	0.000
447	A	430	GLY	0	-0.002	-0.004	118.174	0.000	0.000	0.000	0.000	0.000	0.000
448	A	431	LEU	0	-0.043	-0.022	120.399	0.000	0.000	0.000	0.000	0.000	0.000
449	A	432	ALA	0	-0.007	-0.020	121.395	0.000	0.000	0.000	0.000	0.000	0.000
450	A	433	TRP	0	-0.035	-0.022	120.282	0.000	0.000	0.000	0.000	0.000	0.000
451	A	434	GLU	-1	-0.940	-0.963	116.001	0.008	0.008	0.000	0.000	0.000	0.000
452	A	435	TRP	0	-0.007	0.009	116.622	0.000	0.000	0.000	0.000	0.000	0.000
453	A	436	TRP	0	-0.008	-0.014	112.371	0.000	0.000	0.000	0.000	0.000	0.000
454	A	437	ARG	1	0.942	0.984	111.843	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	438	THR	0	-0.061	-0.036	105.989	0.000	0.000	0.000	0.000	0.000	0.000
456	A	439	VAL	0	-0.003	0.003	106.763	0.000	0.000	0.000	0.000	0.000	0.000
457	A	440	TYR	0	-0.038	-0.053	98.167	0.000	0.000	0.000	0.000	0.000	0.000
458	A	441	GLU	-1	-0.934	-0.971	101.004	0.010	0.010	0.000	0.000	0.000	0.000
459	A	442	LYS	1	0.911	0.973	96.549	-0.012	-0.012	0.000	0.000	0.000	0.000
460	A	443	THR	0	0.008	-0.020	94.423	0.000	0.000	0.000	0.000	0.000	0.000
461	A	444	ASP	-1	-0.897	-0.942	88.351	0.014	0.014	0.000	0.000	0.000	0.000
462	A	445	LEU	0	-0.026	-0.022	90.604	0.000	0.000	0.000	0.000	0.000	0.000
463	A	446	PRO	0	0.001	-0.003	87.715	0.000	0.000	0.000	0.000	0.000	0.000
464	A	447	LEU	0	0.002	0.019	85.413	0.000	0.000	0.000	0.000	0.000	0.000
465	A	448	VAL	0	-0.062	-0.022	86.394	0.000	0.000	0.000	0.000	0.000	0.000
466	A	449	ARG	1	0.980	0.999	86.699	-0.016	-0.016	0.000	0.000	0.000	0.000
467	A	450	LYS	1	0.953	0.982	88.203	-0.014	-0.014	0.000	0.000	0.000	0.000
468	A	451	ARG	1	0.901	0.952	91.423	-0.014	-0.014	0.000	0.000	0.000	0.000
469	A	452	THR	0	-0.037	-0.015	94.557	0.000	0.000	0.000	0.000	0.000	0.000
470	A	453	ILE	0	-0.014	0.003	97.751	0.000	0.000	0.000	0.000	0.000	0.000
471	A	454	SER	0	0.003	0.002	100.836	0.000	0.000	0.000	0.000	0.000	0.000
472	A	455	ILE	0	-0.015	-0.007	104.275	0.000	0.000	0.000	0.000	0.000	0.000
473	A	456	TRP	0	0.063	0.017	106.078	0.000	0.000	0.000	0.000	0.000	0.000
474	A	457	GLY	0	0.032	0.037	111.000	0.000	0.000	0.000	0.000	0.000	0.000
475	A	458	THR	0	-0.020	-0.029	114.233	0.000	0.000	0.000	0.000	0.000	0.000
476	A	459	THR	0	0.038	0.023	115.788	0.000	0.000	0.000	0.000	0.000	0.000
477	A	460	LEU	0	-0.030	-0.007	116.923	0.000	0.000	0.000	0.000	0.000	0.000
478	A	461	TYR	0	-0.032	-0.016	115.375	0.000	0.000	0.000	0.000	0.000	0.000
479	A	462	PRO	0	0.025	0.032	111.110	0.000	0.000	0.000	0.000	0.000	0.000
480	A	463	GLN	0	-0.056	-0.029	109.718	0.000	0.000	0.000	0.000	0.000	0.000
481	A	464	VAL	0	0.014	-0.002	103.997	0.000	0.000	0.000	0.000	0.000	0.000
482	A	465	GLU	-1	-0.934	-0.963	101.582	0.012	0.012	0.000	0.000	0.000	0.000
483	A	466	ASP	-1	-0.846	-0.903	97.149	0.013	0.013	0.000	0.000	0.000	0.000
484	A	467	LYS	1	0.964	0.993	96.984	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	468	VAL	0	-0.013	-0.019	91.098	0.000	0.000	0.000	0.000	0.000	0.000
486	A	469	GLU	-1	-0.939	-0.974	91.942	0.014	0.014	0.000	0.000	0.000	0.000
487	A	470	ASN	0	-0.006	-0.030	85.348	0.000	0.000	0.000	0.000	0.000	0.000
488	A	471	ASP	-1	-0.916	-0.936	82.953	0.017	0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-16:ALA)