FMO DATABASE

FMODB ID: VQZJ1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	488
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8209427.208982
FMO2-HF: Nuclear repulsion	8019321.963213
FMO2-HF: Total energy	-190105.245769
FMO2-MP2: Total energy	-190668.101863

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.
-1.224	1.626	1.118	-1.822	-2.146	0.003

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	0.042	0.018	3.685	-0.989	1.333	-0.002	-1.325	-0.995	0.004
4	A	-13	HIS	0	-0.020	-0.007	4.678	0.120	0.240	-0.001	-0.008	-0.111	0.000
5	A	-12	HIS	0	0.002	-0.005	3.875	-0.340	-0.048	0.002	-0.071	-0.223	0.000
6	A	-11	HIS	0	0.006	0.008	2.311	0.121	0.194	1.120	-0.415	-0.779	-0.001
7	A	-10	HIS	0	0.065	0.048	7.020	-0.034	-0.034	0.000	0.000	0.000	0.000
8	A	-9	SER	0	0.011	-0.002	10.520	-0.080	-0.080	0.000	0.000	0.000	0.000
9	A	-8	SER	0	-0.030	-0.032	12.592	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	-7	GLY	0	-0.038	-0.006	10.359	0.001	0.001	0.000	0.000	0.000	0.000
11	A	-6	LEU	0	-0.025	-0.022	10.688	0.002	0.002	0.000	0.000	0.000	0.000
12	A	-5	VAL	0	0.024	0.014	9.367	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	-4	PRO	0	-0.028	-0.018	11.863	0.014	0.014	0.000	0.000	0.000	0.000
14	A	-3	ARG	1	0.789	0.862	14.662	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	-2	GLY	0	0.016	0.013	17.113	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	-1	SER	0	-0.057	-0.043	13.455	0.008	0.008	0.000	0.000	0.000	0.000
17	A	0	HIS	0	0.023	-0.014	12.207	0.015	0.015	0.000	0.000	0.000	0.000
18	A	1	MET	0	-0.052	-0.008	8.765	0.050	0.050	0.000	0.000	0.000	0.000
19	A	2	ALA	0	-0.003	0.005	10.216	0.038	0.038	0.000	0.000	0.000	0.000
20	A	3	ASN	0	0.025	0.008	12.963	0.062	0.062	0.000	0.000	0.000	0.000
21	A	4	LYS	1	0.811	0.891	4.564	-2.102	-2.059	-0.001	-0.003	-0.038	0.000
22	A	5	ALA	0	0.022	0.006	9.289	0.081	0.081	0.000	0.000	0.000	0.000
23	A	6	VAL	0	-0.002	-0.003	10.159	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	7	ASN	0	0.046	0.017	10.661	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	8	ASP	-1	-0.818	-0.894	6.837	1.454	1.454	0.000	0.000	0.000	0.000
26	A	9	PHE	0	-0.050	-0.031	10.307	-0.077	-0.077	0.000	0.000	0.000	0.000
27	A	10	ILE	0	0.023	0.001	13.212	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	11	LEU	0	-0.003	-0.007	11.531	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	12	ALA	0	-0.041	-0.013	12.165	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	13	MET	0	-0.068	0.002	14.056	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	14	ASN	0	-0.037	-0.030	16.776	0.023	0.023	0.000	0.000	0.000	0.000
32	A	15	TYR	0	0.025	0.023	20.210	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	16	ASP	-1	-0.820	-0.897	23.959	0.104	0.104	0.000	0.000	0.000	0.000
34	A	17	LYS	1	0.799	0.876	23.294	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	18	LYS	1	0.906	0.955	27.939	-0.102	-0.102	0.000	0.000	0.000	0.000
36	A	19	LYS	1	0.880	0.933	31.123	-0.079	-0.079	0.000	0.000	0.000	0.000
37	A	20	LEU	0	-0.003	0.005	26.377	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	21	LEU	0	-0.030	-0.002	30.419	0.000	0.000	0.000	0.000	0.000	0.000
39	A	22	THR	0	-0.039	-0.029	33.391	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	23	HIS	0	0.034	0.015	36.502	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	24	GLN	0	-0.052	-0.032	39.589	0.001	0.001	0.000	0.000	0.000	0.000
42	A	25	GLY	0	0.036	0.028	43.211	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	26	GLU	-1	-0.886	-0.931	46.346	0.027	0.027	0.000	0.000	0.000	0.000
44	A	27	SER	0	-0.066	-0.049	48.629	0.001	0.001	0.000	0.000	0.000	0.000
45	A	28	ILE	0	-0.008	-0.002	50.626	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	29	GLU	-1	-0.780	-0.881	54.322	0.018	0.018	0.000	0.000	0.000	0.000
47	A	30	ASN	0	-0.032	-0.046	56.810	0.001	0.001	0.000	0.000	0.000	0.000
48	A	31	ARG	1	0.824	0.914	59.115	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	32	PHE	0	0.007	0.003	58.832	0.000	0.000	0.000	0.000	0.000	0.000
50	A	33	ILE	0	-0.029	-0.006	64.924	0.000	0.000	0.000	0.000	0.000	0.000
51	A	34	LYS	1	0.818	0.937	68.535	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	35	GLU	-1	-0.809	-0.896	69.758	0.016	0.016	0.000	0.000	0.000	0.000
53	A	36	GLY	0	0.010	-0.003	72.323	0.001	0.001	0.000	0.000	0.000	0.000
54	A	37	ASN	0	-0.031	-0.011	72.705	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	38	GLN	0	0.000	-0.008	75.731	0.001	0.001	0.000	0.000	0.000	0.000
56	A	39	LEU	0	0.069	0.053	73.859	0.000	0.000	0.000	0.000	0.000	0.000
57	A	40	PRO	0	0.001	-0.011	78.003	0.000	0.000	0.000	0.000	0.000	0.000
58	A	41	ASP	-1	-0.858	-0.938	80.399	0.015	0.015	0.000	0.000	0.000	0.000
59	A	42	GLU	-1	-0.833	-0.906	75.902	0.019	0.019	0.000	0.000	0.000	0.000
60	A	43	PHE	0	-0.019	0.007	78.372	0.000	0.000	0.000	0.000	0.000	0.000
61	A	44	VAL	0	0.022	-0.004	73.011	0.000	0.000	0.000	0.000	0.000	0.000
62	A	45	VAL	0	0.008	0.009	72.985	0.000	0.000	0.000	0.000	0.000	0.000
63	A	46	ILE	0	-0.024	-0.005	67.761	0.001	0.001	0.000	0.000	0.000	0.000
64	A	47	GLU	-1	-0.896	-0.955	67.527	0.020	0.020	0.000	0.000	0.000	0.000
65	A	48	ARG	1	0.794	0.874	63.753	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	49	LYS	1	0.910	0.955	60.373	-0.026	-0.026	0.000	0.000	0.000	0.000
67	A	50	LYS	1	0.858	0.938	52.200	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	51	ARG	1	0.767	0.863	54.938	-0.031	-0.031	0.000	0.000	0.000	0.000
69	A	52	SER	0	0.029	0.011	49.787	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	53	LEU	0	-0.026	0.006	48.257	0.001	0.001	0.000	0.000	0.000	0.000
71	A	54	SER	0	-0.023	-0.032	43.669	0.001	0.001	0.000	0.000	0.000	0.000
72	A	55	THR	0	-0.005	-0.004	43.412	0.000	0.000	0.000	0.000	0.000	0.000
73	A	56	ASN	0	0.009	-0.006	37.051	0.002	0.002	0.000	0.000	0.000	0.000
74	A	57	THR	0	0.010	0.011	38.871	0.003	0.003	0.000	0.000	0.000	0.000
75	A	58	SER	0	0.001	-0.008	35.139	0.002	0.002	0.000	0.000	0.000	0.000
76	A	59	ASP	-1	-0.847	-0.885	35.753	0.099	0.099	0.000	0.000	0.000	0.000
77	A	60	ILE	0	-0.021	-0.002	35.341	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	61	SER	0	0.036	0.020	39.609	0.001	0.001	0.000	0.000	0.000	0.000
79	A	62	VAL	0	-0.002	0.011	40.982	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	63	THR	0	0.002	-0.008	43.572	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	64	ALA	0	-0.029	-0.011	43.441	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	65	THR	0	0.042	0.014	45.031	0.001	0.001	0.000	0.000	0.000	0.000
83	A	66	ASN	0	-0.022	-0.013	44.050	0.001	0.001	0.000	0.000	0.000	0.000
84	A	67	ASP	-1	-0.795	-0.868	38.735	0.062	0.062	0.000	0.000	0.000	0.000
85	A	68	SER	0	-0.002	-0.013	37.500	0.004	0.004	0.000	0.000	0.000	0.000
86	A	69	ARG	1	0.787	0.855	34.630	-0.057	-0.057	0.000	0.000	0.000	0.000
87	A	70	LEU	0	-0.029	-0.004	34.383	0.007	0.007	0.000	0.000	0.000	0.000
88	A	71	TYR	0	-0.060	-0.038	30.547	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	72	PRO	0	0.063	0.031	33.185	0.005	0.005	0.000	0.000	0.000	0.000
90	A	73	GLY	0	0.062	0.037	28.803	0.001	0.001	0.000	0.000	0.000	0.000
91	A	74	ALA	0	-0.018	0.020	28.239	0.007	0.007	0.000	0.000	0.000	0.000
92	A	75	LEU	0	-0.009	-0.007	23.624	0.008	0.008	0.000	0.000	0.000	0.000
93	A	76	LEU	0	0.000	-0.006	27.506	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	77	VAL	0	-0.004	-0.008	26.551	0.013	0.013	0.000	0.000	0.000	0.000
95	A	78	VAL	0	-0.040	-0.017	26.891	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	79	ASP	-1	-0.748	-0.841	28.856	0.068	0.068	0.000	0.000	0.000	0.000
97	A	80	GLU	-1	-0.804	-0.918	31.578	0.053	0.053	0.000	0.000	0.000	0.000
98	A	81	THR	0	-0.021	-0.022	33.373	0.001	0.001	0.000	0.000	0.000	0.000
99	A	82	LEU	0	-0.029	-0.012	31.020	0.001	0.001	0.000	0.000	0.000	0.000
100	A	83	LEU	0	-0.021	-0.001	34.023	0.000	0.000	0.000	0.000	0.000	0.000
101	A	84	GLU	-1	-0.938	-0.960	36.989	0.041	0.041	0.000	0.000	0.000	0.000
102	A	85	ASN	0	-0.100	-0.054	38.196	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	86	ASN	0	0.018	0.012	38.261	0.001	0.001	0.000	0.000	0.000	0.000
104	A	87	PRO	0	0.035	0.026	33.332	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	88	THR	0	0.011	0.001	30.099	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	89	LEU	0	-0.017	-0.011	30.630	0.007	0.007	0.000	0.000	0.000	0.000
107	A	90	LEU	0	-0.017	-0.017	22.800	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	91	ALA	0	-0.020	-0.012	27.003	0.009	0.009	0.000	0.000	0.000	0.000
109	A	92	VAL	0	-0.056	-0.039	22.869	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	93	ASP	-1	-0.802	-0.870	23.326	0.104	0.104	0.000	0.000	0.000	0.000
111	A	94	ARG	1	0.811	0.891	23.279	-0.146	-0.146	0.000	0.000	0.000	0.000
112	A	95	ALA	0	0.002	0.008	21.422	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	96	PRO	0	0.000	-0.008	23.580	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	97	MET	0	-0.034	0.030	24.970	0.013	0.013	0.000	0.000	0.000	0.000
115	A	98	THR	0	0.003	-0.007	27.439	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	99	TYR	0	-0.059	-0.051	29.564	0.008	0.008	0.000	0.000	0.000	0.000
117	A	100	SER	0	0.049	0.022	32.437	0.002	0.002	0.000	0.000	0.000	0.000
118	A	101	ILE	0	-0.026	-0.009	35.441	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	102	ASP	-1	-0.830	-0.869	39.005	0.088	0.088	0.000	0.000	0.000	0.000
120	A	103	LEU	0	0.071	0.014	41.536	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	104	PRO	0	-0.003	-0.001	44.795	0.001	0.001	0.000	0.000	0.000	0.000
122	A	105	GLY	0	-0.018	-0.014	46.996	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	106	LEU	0	-0.037	0.003	41.852	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	107	ALA	0	0.018	0.016	43.892	0.002	0.002	0.000	0.000	0.000	0.000
125	A	108	SER	0	-0.015	-0.019	38.496	0.004	0.004	0.000	0.000	0.000	0.000
126	A	109	SER	0	0.007	0.003	37.949	0.006	0.006	0.000	0.000	0.000	0.000
127	A	110	ASP	-1	-0.879	-0.951	38.082	0.092	0.092	0.000	0.000	0.000	0.000
128	A	111	SER	0	-0.063	-0.024	38.414	0.000	0.000	0.000	0.000	0.000	0.000
129	A	112	PHE	0	-0.032	-0.014	32.835	0.004	0.004	0.000	0.000	0.000	0.000
130	A	113	LEU	0	0.013	0.009	34.427	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	114	GLN	0	-0.050	-0.035	28.724	0.005	0.005	0.000	0.000	0.000	0.000
132	A	115	VAL	0	-0.036	-0.015	30.859	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	116	GLU	-1	-0.925	-0.964	28.813	0.121	0.121	0.000	0.000	0.000	0.000
134	A	117	ASP	-1	-0.825	-0.919	27.918	0.116	0.116	0.000	0.000	0.000	0.000
135	A	118	PRO	0	-0.013	0.006	27.791	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	119	SER	0	0.055	0.036	30.418	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	120	ASN	0	0.027	0.007	33.096	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	121	SER	0	0.009	-0.011	36.335	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	122	SER	0	-0.028	-0.008	33.269	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	123	VAL	0	0.017	0.016	32.924	0.000	0.000	0.000	0.000	0.000	0.000
141	A	124	ARG	1	0.916	0.954	35.859	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	125	GLY	0	0.002	0.005	39.306	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	126	ALA	0	0.024	0.012	37.034	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	127	VAL	0	0.028	0.011	38.033	0.000	0.000	0.000	0.000	0.000	0.000
145	A	128	ASN	0	-0.021	-0.017	40.481	0.000	0.000	0.000	0.000	0.000	0.000
146	A	129	ASP	-1	-0.845	-0.912	41.750	0.070	0.070	0.000	0.000	0.000	0.000
147	A	130	LEU	0	0.010	0.014	39.622	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	131	LEU	0	0.011	-0.001	43.107	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	132	ALA	0	-0.005	-0.003	45.835	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	133	LYS	1	0.787	0.887	43.589	-0.073	-0.073	0.000	0.000	0.000	0.000
151	A	134	TRP	0	0.088	0.048	46.259	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	135	HIS	0	-0.018	-0.004	48.172	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	136	GLN	0	-0.093	-0.062	51.370	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	137	ASP	-1	-0.974	-0.967	49.949	0.062	0.062	0.000	0.000	0.000	0.000
155	A	138	TYR	0	-0.004	-0.005	50.432	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	139	GLY	0	-0.022	-0.028	51.734	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	140	GLN	0	0.020	0.015	52.768	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	141	VAL	0	-0.049	-0.013	54.124	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	142	ASN	0	0.011	-0.008	55.938	0.001	0.001	0.000	0.000	0.000	0.000
160	A	143	ASN	0	-0.083	-0.024	57.176	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	144	VAL	0	0.002	-0.003	50.964	0.002	0.002	0.000	0.000	0.000	0.000
162	A	145	PRO	0	-0.008	-0.001	53.194	0.000	0.000	0.000	0.000	0.000	0.000
163	A	146	ALA	0	0.014	0.013	50.780	0.003	0.003	0.000	0.000	0.000	0.000
164	A	147	ARG	1	0.847	0.905	42.825	-0.080	-0.080	0.000	0.000	0.000	0.000
165	A	148	MET	0	-0.007	0.013	49.570	0.000	0.000	0.000	0.000	0.000	0.000
166	A	149	GLN	0	-0.060	-0.024	45.773	0.003	0.003	0.000	0.000	0.000	0.000
167	A	150	TYR	0	-0.003	-0.024	51.098	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	151	GLU	-1	-0.791	-0.883	49.135	0.054	0.054	0.000	0.000	0.000	0.000
169	A	152	LYS	1	0.819	0.908	52.588	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	153	ILE	0	-0.026	-0.014	52.495	0.001	0.001	0.000	0.000	0.000	0.000
171	A	154	THR	0	0.040	0.020	55.824	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	155	ALA	0	-0.029	-0.006	56.787	0.001	0.001	0.000	0.000	0.000	0.000
173	A	156	HIS	0	0.024	0.005	56.597	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	157	SER	0	-0.036	-0.035	53.227	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	158	MET	0	0.033	0.020	51.615	0.002	0.002	0.000	0.000	0.000	0.000
176	A	159	GLU	-1	-0.797	-0.888	47.209	0.040	0.040	0.000	0.000	0.000	0.000
177	A	160	GLN	0	-0.021	-0.016	48.967	0.002	0.002	0.000	0.000	0.000	0.000
178	A	161	LEU	0	-0.008	0.004	50.787	0.002	0.002	0.000	0.000	0.000	0.000
179	A	162	LYS	1	0.799	0.888	45.980	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	163	VAL	0	-0.032	-0.012	45.294	0.003	0.003	0.000	0.000	0.000	0.000
181	A	164	LYS	1	0.786	0.893	45.883	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	165	PHE	0	-0.037	-0.030	47.010	0.002	0.002	0.000	0.000	0.000	0.000
183	A	166	GLY	0	0.042	0.031	43.298	0.002	0.002	0.000	0.000	0.000	0.000
184	A	167	SER	0	0.021	-0.018	41.025	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	168	ALA	0	0.013	0.010	42.683	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	169	PHE	0	-0.009	0.004	44.486	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	170	GLU	-1	-0.801	-0.899	47.318	0.033	0.033	0.000	0.000	0.000	0.000
188	A	171	LYS	1	0.872	0.938	47.304	-0.046	-0.046	0.000	0.000	0.000	0.000
189	A	172	THR	0	0.020	0.004	49.809	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	173	GLY	0	0.047	0.028	51.688	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	174	ASN	0	-0.041	-0.038	51.890	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	175	SER	0	-0.060	-0.033	54.295	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	176	LEU	0	-0.006	-0.003	54.802	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	177	ASP	-1	-0.838	-0.894	57.973	0.025	0.025	0.000	0.000	0.000	0.000
195	A	178	ILE	0	-0.019	-0.014	56.084	0.000	0.000	0.000	0.000	0.000	0.000
196	A	179	ASP	-1	-0.744	-0.836	59.202	0.022	0.022	0.000	0.000	0.000	0.000
197	A	180	PHE	0	0.028	-0.002	55.174	0.000	0.000	0.000	0.000	0.000	0.000
198	A	181	ASN	0	-0.015	-0.001	61.048	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	182	SER	0	0.001	-0.021	63.901	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	183	VAL	0	-0.025	0.004	62.176	0.000	0.000	0.000	0.000	0.000	0.000
201	A	184	HIS	0	-0.068	-0.038	59.469	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	185	SER	0	-0.015	-0.045	64.653	0.000	0.000	0.000	0.000	0.000	0.000
203	A	186	GLY	0	0.018	-0.002	67.440	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	187	GLU	-1	-0.887	-0.914	68.989	0.018	0.018	0.000	0.000	0.000	0.000
205	A	188	LYS	1	0.807	0.894	65.697	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	189	GLN	0	-0.031	-0.009	65.103	0.001	0.001	0.000	0.000	0.000	0.000
207	A	190	ILE	0	0.027	0.005	60.113	0.000	0.000	0.000	0.000	0.000	0.000
208	A	191	GLN	0	-0.055	-0.026	59.220	0.001	0.001	0.000	0.000	0.000	0.000
209	A	192	ILE	0	-0.009	-0.008	54.643	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	193	VAL	0	0.010	0.002	55.537	0.001	0.001	0.000	0.000	0.000	0.000
211	A	194	ASN	0	-0.066	-0.030	49.466	0.002	0.002	0.000	0.000	0.000	0.000
212	A	195	PHE	0	0.059	0.026	52.859	0.000	0.000	0.000	0.000	0.000	0.000
213	A	196	LYS	1	0.817	0.900	45.223	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	197	GLN	0	0.038	0.001	49.911	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	198	ILE	0	-0.014	0.000	43.950	0.000	0.000	0.000	0.000	0.000	0.000
216	A	199	TYR	0	-0.001	-0.007	47.265	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	200	TYR	0	-0.011	-0.006	42.047	0.002	0.002	0.000	0.000	0.000	0.000
218	A	201	THR	0	-0.085	-0.063	39.555	0.000	0.000	0.000	0.000	0.000	0.000
219	A	202	VAL	0	-0.003	0.001	35.575	0.001	0.001	0.000	0.000	0.000	0.000
220	A	203	SER	0	-0.030	-0.027	33.639	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	204	VAL	0	-0.029	-0.026	27.746	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	205	ASP	-1	-0.863	-0.917	27.301	0.210	0.210	0.000	0.000	0.000	0.000
223	A	206	ALA	0	-0.057	-0.034	24.337	0.004	0.004	0.000	0.000	0.000	0.000
224	A	207	VAL	0	0.005	0.002	19.950	0.012	0.012	0.000	0.000	0.000	0.000
225	A	208	LYS	1	0.937	0.988	18.372	-0.391	-0.391	0.000	0.000	0.000	0.000
226	A	209	ASN	0	-0.092	-0.076	14.499	0.107	0.107	0.000	0.000	0.000	0.000
227	A	210	PRO	0	-0.007	-0.002	15.131	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	211	GLY	0	0.021	0.005	15.060	-0.040	-0.040	0.000	0.000	0.000	0.000
229	A	212	ASP	-1	-0.814	-0.892	15.990	0.390	0.390	0.000	0.000	0.000	0.000
230	A	213	VAL	0	0.011	0.013	18.838	-0.033	-0.033	0.000	0.000	0.000	0.000
231	A	214	PHE	0	-0.039	-0.012	17.963	-0.039	-0.039	0.000	0.000	0.000	0.000
232	A	215	GLN	0	0.027	0.008	19.406	0.019	0.019	0.000	0.000	0.000	0.000
233	A	216	ASP	-1	-0.802	-0.897	16.329	0.275	0.275	0.000	0.000	0.000	0.000
234	A	217	THR	0	-0.053	-0.058	17.588	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	218	VAL	0	-0.021	0.007	18.947	-0.025	-0.025	0.000	0.000	0.000	0.000
236	A	219	THR	0	0.008	-0.008	15.236	0.036	0.036	0.000	0.000	0.000	0.000
237	A	220	VAL	0	0.008	-0.008	12.540	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	221	GLU	-1	-0.892	-0.932	15.876	-0.016	-0.016	0.000	0.000	0.000	0.000
239	A	222	ASP	-1	-0.748	-0.840	18.578	0.064	0.064	0.000	0.000	0.000	0.000
240	A	223	LEU	0	0.008	0.008	17.355	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	224	LYS	1	0.943	0.979	14.760	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	225	GLN	0	-0.001	0.013	21.029	0.001	0.001	0.000	0.000	0.000	0.000
243	A	226	ARG	1	0.856	0.928	23.756	-0.071	-0.071	0.000	0.000	0.000	0.000
244	A	227	GLY	0	0.017	0.015	24.509	0.004	0.004	0.000	0.000	0.000	0.000
245	A	228	ILE	0	-0.030	-0.003	21.089	0.005	0.005	0.000	0.000	0.000	0.000
246	A	229	SER	0	-0.057	-0.071	19.891	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	230	ALA	0	-0.004	-0.007	19.272	0.016	0.016	0.000	0.000	0.000	0.000
248	A	231	GLU	-1	-0.865	-0.921	21.080	0.058	0.058	0.000	0.000	0.000	0.000
249	A	232	ARG	1	0.805	0.900	23.955	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	233	PRO	0	0.044	0.036	22.384	0.005	0.005	0.000	0.000	0.000	0.000
251	A	234	LEU	0	0.005	-0.009	20.821	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	235	VAL	0	-0.043	-0.013	24.008	0.017	0.017	0.000	0.000	0.000	0.000
253	A	236	TYR	0	-0.012	-0.019	24.494	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	237	ILE	0	-0.004	0.005	27.679	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	238	SER	0	0.058	0.035	29.195	0.002	0.002	0.000	0.000	0.000	0.000
256	A	239	SER	0	0.008	0.002	30.800	0.001	0.001	0.000	0.000	0.000	0.000
257	A	240	VAL	0	0.007	0.010	34.609	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	241	ALA	0	0.014	0.008	37.746	0.000	0.000	0.000	0.000	0.000	0.000
259	A	242	TYR	0	0.026	-0.007	38.831	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	243	GLY	0	0.017	-0.009	43.902	0.000	0.000	0.000	0.000	0.000	0.000
261	A	244	ARG	1	0.793	0.898	47.649	-0.045	-0.045	0.000	0.000	0.000	0.000
262	A	245	GLN	0	0.023	0.001	47.002	0.002	0.002	0.000	0.000	0.000	0.000
263	A	246	VAL	0	-0.020	-0.002	51.036	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	247	TYR	0	-0.004	0.008	47.499	0.001	0.001	0.000	0.000	0.000	0.000
265	A	248	LEU	0	0.032	0.010	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	249	LYS	1	0.794	0.892	57.929	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	250	LEU	0	0.036	0.021	59.880	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	251	GLU	-1	-0.843	-0.918	63.084	0.026	0.026	0.000	0.000	0.000	0.000
269	A	252	THR	0	0.027	0.013	65.348	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	253	THR	0	0.038	0.022	68.847	0.000	0.000	0.000	0.000	0.000	0.000
271	A	254	SER	0	0.002	0.007	70.884	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	255	LYS	1	0.817	0.899	70.327	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	256	SER	0	-0.002	0.012	71.858	0.000	0.000	0.000	0.000	0.000	0.000
274	A	257	ASP	-1	-0.759	-0.883	68.584	0.025	0.025	0.000	0.000	0.000	0.000
275	A	258	GLU	-1	-0.945	-0.970	68.245	0.027	0.027	0.000	0.000	0.000	0.000
276	A	259	VAL	0	-0.046	-0.020	65.594	0.001	0.001	0.000	0.000	0.000	0.000
277	A	260	GLU	-1	-0.781	-0.876	61.512	0.035	0.035	0.000	0.000	0.000	0.000
278	A	261	ALA	0	0.023	0.022	64.514	0.001	0.001	0.000	0.000	0.000	0.000
279	A	262	ALA	0	0.007	0.005	66.998	0.000	0.000	0.000	0.000	0.000	0.000
280	A	263	PHE	0	-0.012	-0.025	63.436	0.000	0.000	0.000	0.000	0.000	0.000
281	A	264	GLU	-1	-0.967	-0.979	62.749	0.035	0.035	0.000	0.000	0.000	0.000
282	A	265	ALA	0	0.061	0.025	63.814	0.001	0.001	0.000	0.000	0.000	0.000
283	A	266	LEU	0	-0.074	-0.026	65.654	0.000	0.000	0.000	0.000	0.000	0.000
284	A	267	ILE	0	-0.023	-0.013	59.578	0.000	0.000	0.000	0.000	0.000	0.000
285	A	268	LYN	0	-0.001	0.027	60.560	0.001	0.001	0.000	0.000	0.000	0.000
286	A	269	GLY	0	0.079	0.042	63.927	0.000	0.000	0.000	0.000	0.000	0.000
287	A	270	VAL	0	-0.076	-0.025	66.884	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	271	LYS	1	0.922	0.949	69.376	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	272	VAL	0	0.025	0.014	72.028	0.000	0.000	0.000	0.000	0.000	0.000
290	A	273	ALA	0	0.023	-0.002	74.850	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	274	PRO	0	0.016	0.001	77.251	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	275	GLN	0	0.032	0.015	78.693	0.001	0.001	0.000	0.000	0.000	0.000
293	A	276	THR	0	-0.016	-0.004	80.714	0.000	0.000	0.000	0.000	0.000	0.000
294	A	277	GLU	-1	-0.869	-0.940	75.611	0.024	0.024	0.000	0.000	0.000	0.000
295	A	278	TRP	0	0.078	0.025	70.017	0.000	0.000	0.000	0.000	0.000	0.000
296	A	279	LYS	1	0.831	0.915	74.087	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	280	GLN	0	0.000	0.009	75.994	0.000	0.000	0.000	0.000	0.000	0.000
298	A	281	ILE	0	-0.024	0.005	69.488	0.000	0.000	0.000	0.000	0.000	0.000
299	A	282	LEU	0	0.002	0.014	69.835	0.000	0.000	0.000	0.000	0.000	0.000
300	A	283	ASP	-1	-0.905	-0.947	72.002	0.023	0.023	0.000	0.000	0.000	0.000
301	A	284	ASN	0	-0.064	-0.027	73.794	0.000	0.000	0.000	0.000	0.000	0.000
302	A	285	THR	0	-0.047	-0.053	67.488	0.000	0.000	0.000	0.000	0.000	0.000
303	A	286	GLU	-1	-0.905	-0.935	68.280	0.022	0.022	0.000	0.000	0.000	0.000
304	A	287	VAL	0	-0.009	0.001	62.996	0.001	0.001	0.000	0.000	0.000	0.000
305	A	288	LYS	1	0.798	0.892	60.060	-0.028	-0.028	0.000	0.000	0.000	0.000
306	A	289	ALA	0	0.031	0.008	58.386	0.001	0.001	0.000	0.000	0.000	0.000
307	A	290	VAL	0	-0.019	-0.017	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	291	ILE	0	0.000	0.020	54.340	0.002	0.002	0.000	0.000	0.000	0.000
309	A	292	LEU	0	-0.032	-0.027	48.664	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	293	GLY	0	0.054	0.022	50.256	0.002	0.002	0.000	0.000	0.000	0.000
311	A	294	GLY	0	0.014	0.003	51.126	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	295	ASP	-1	-0.801	-0.896	53.042	0.043	0.043	0.000	0.000	0.000	0.000
313	A	296	PRO	0	-0.020	-0.013	53.917	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	297	SER	0	0.023	0.018	48.908	0.001	0.001	0.000	0.000	0.000	0.000
315	A	298	SER	0	-0.071	-0.021	50.385	0.000	0.000	0.000	0.000	0.000	0.000
316	A	299	GLY	0	0.010	0.000	49.924	0.000	0.000	0.000	0.000	0.000	0.000
317	A	300	ALA	0	0.000	-0.001	50.638	0.001	0.001	0.000	0.000	0.000	0.000
318	A	301	ARG	1	0.856	0.899	53.092	-0.039	-0.039	0.000	0.000	0.000	0.000
319	A	302	VAL	0	-0.009	0.007	56.811	0.001	0.001	0.000	0.000	0.000	0.000
320	A	303	VAL	0	0.000	0.005	58.667	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	304	THR	0	-0.044	-0.044	61.849	0.000	0.000	0.000	0.000	0.000	0.000
322	A	305	GLY	0	0.016	0.013	64.765	0.000	0.000	0.000	0.000	0.000	0.000
323	A	306	LYS	1	0.802	0.892	67.688	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	307	VAL	0	0.040	-0.004	68.048	0.001	0.001	0.000	0.000	0.000	0.000
325	A	308	ASP	-1	-0.927	-0.963	67.888	0.029	0.029	0.000	0.000	0.000	0.000
326	A	309	MET	0	0.039	0.027	65.553	0.000	0.000	0.000	0.000	0.000	0.000
327	A	310	VAL	0	-0.032	-0.013	62.436	0.001	0.001	0.000	0.000	0.000	0.000
328	A	311	GLU	-1	-0.874	-0.919	62.627	0.037	0.037	0.000	0.000	0.000	0.000
329	A	312	ASP	-1	-0.854	-0.942	62.843	0.034	0.034	0.000	0.000	0.000	0.000
330	A	313	LEU	0	-0.015	-0.004	59.753	0.002	0.002	0.000	0.000	0.000	0.000
331	A	314	ILE	0	0.020	0.017	57.907	0.002	0.002	0.000	0.000	0.000	0.000
332	A	315	GLN	0	-0.036	-0.013	58.256	0.003	0.003	0.000	0.000	0.000	0.000
333	A	316	GLU	-1	-0.791	-0.851	58.005	0.040	0.040	0.000	0.000	0.000	0.000
334	A	317	GLY	0	0.010	-0.007	54.778	0.000	0.000	0.000	0.000	0.000	0.000
335	A	318	SER	0	-0.010	-0.021	54.353	0.002	0.002	0.000	0.000	0.000	0.000
336	A	319	ARG	1	0.808	0.900	55.664	-0.042	-0.042	0.000	0.000	0.000	0.000
337	A	320	PHE	0	0.026	0.002	48.060	0.001	0.001	0.000	0.000	0.000	0.000
338	A	321	THR	0	0.006	-0.001	53.006	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	322	ALA	0	0.044	0.026	51.501	0.001	0.001	0.000	0.000	0.000	0.000
340	A	323	ASP	-1	-0.930	-0.969	52.180	0.044	0.044	0.000	0.000	0.000	0.000
341	A	324	HIS	0	-0.110	-0.048	51.727	0.001	0.001	0.000	0.000	0.000	0.000
342	A	325	PRO	0	-0.011	0.007	47.894	0.002	0.002	0.000	0.000	0.000	0.000
343	A	326	GLY	0	0.047	0.025	47.042	0.004	0.004	0.000	0.000	0.000	0.000
344	A	327	LEU	0	-0.091	-0.037	44.879	0.000	0.000	0.000	0.000	0.000	0.000
345	A	328	PRO	0	0.010	-0.003	40.787	0.000	0.000	0.000	0.000	0.000	0.000
346	A	329	ILE	0	-0.029	-0.011	42.831	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	330	SER	0	-0.031	-0.034	40.673	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	331	TYR	0	0.004	0.002	34.846	0.003	0.003	0.000	0.000	0.000	0.000
349	A	332	THR	0	0.013	0.004	33.660	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	333	THR	0	-0.020	-0.011	30.667	0.002	0.002	0.000	0.000	0.000	0.000
351	A	334	SER	0	0.021	0.001	27.283	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	335	PHE	0	0.044	0.007	23.699	0.002	0.002	0.000	0.000	0.000	0.000
353	A	336	LEU	0	0.003	-0.008	20.123	0.015	0.015	0.000	0.000	0.000	0.000
354	A	337	ARG	1	0.837	0.914	17.659	-0.271	-0.271	0.000	0.000	0.000	0.000
355	A	338	ASP	-1	-0.770	-0.884	18.612	0.288	0.288	0.000	0.000	0.000	0.000
356	A	339	ASN	0	0.000	0.013	21.179	-0.026	-0.026	0.000	0.000	0.000	0.000
357	A	340	VAL	0	-0.030	0.003	24.433	-0.017	-0.017	0.000	0.000	0.000	0.000
358	A	341	VAL	0	0.036	0.019	26.693	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	342	ALA	0	-0.026	-0.013	29.829	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	343	THR	0	-0.035	-0.027	30.988	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	344	PHE	0	0.015	0.017	33.136	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	345	GLN	0	-0.043	-0.031	36.224	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	346	ASN	0	0.046	0.035	38.633	0.001	0.001	0.000	0.000	0.000	0.000
364	A	347	SER	0	0.007	-0.002	41.801	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	348	THR	0	0.042	0.016	44.924	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	349	ASP	-1	-0.802	-0.875	48.196	0.032	0.032	0.000	0.000	0.000	0.000
367	A	350	TYR	0	0.003	-0.008	51.495	0.001	0.001	0.000	0.000	0.000	0.000
368	A	351	VAL	0	0.024	0.006	54.595	0.000	0.000	0.000	0.000	0.000	0.000
369	A	352	GLU	-1	-0.818	-0.878	58.419	0.030	0.030	0.000	0.000	0.000	0.000
370	A	353	THR	0	-0.025	-0.018	59.966	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	354	LYS	1	0.800	0.889	63.557	-0.023	-0.023	0.000	0.000	0.000	0.000
372	A	355	VAL	0	0.028	0.019	66.330	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	356	THR	0	0.015	0.001	69.783	0.001	0.001	0.000	0.000	0.000	0.000
374	A	357	ALA	0	0.011	0.009	73.125	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	358	TYR	0	-0.014	-0.003	75.733	0.000	0.000	0.000	0.000	0.000	0.000
376	A	359	ARG	1	0.888	0.932	77.650	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	360	ASN	0	-0.012	-0.007	81.744	0.000	0.000	0.000	0.000	0.000	0.000
378	A	361	GLY	0	0.019	0.010	84.861	0.000	0.000	0.000	0.000	0.000	0.000
379	A	362	ASP	-1	-0.863	-0.909	88.269	0.012	0.012	0.000	0.000	0.000	0.000
380	A	363	LEU	0	-0.006	0.000	91.962	0.000	0.000	0.000	0.000	0.000	0.000
381	A	364	LEU	0	-0.002	-0.007	95.075	0.000	0.000	0.000	0.000	0.000	0.000
382	A	365	LEU	0	-0.057	-0.023	98.187	0.000	0.000	0.000	0.000	0.000	0.000
383	A	366	ASP	-1	-0.836	-0.902	101.655	0.010	0.010	0.000	0.000	0.000	0.000
384	A	367	HIS	0	-0.007	0.004	105.068	0.000	0.000	0.000	0.000	0.000	0.000
385	A	368	SER	0	0.048	-0.018	108.558	0.000	0.000	0.000	0.000	0.000	0.000
386	A	369	GLY	0	-0.043	-0.002	111.280	0.000	0.000	0.000	0.000	0.000	0.000
387	A	370	ALA	0	-0.036	-0.024	113.536	0.000	0.000	0.000	0.000	0.000	0.000
388	A	371	TYR	0	-0.045	-0.052	111.149	0.000	0.000	0.000	0.000	0.000	0.000
389	A	372	VAL	0	0.023	0.025	113.922	0.000	0.000	0.000	0.000	0.000	0.000
390	A	373	ALA	0	-0.013	-0.010	109.617	0.000	0.000	0.000	0.000	0.000	0.000
391	A	374	GLN	0	0.029	0.020	108.305	0.000	0.000	0.000	0.000	0.000	0.000
392	A	375	TYR	0	0.062	0.018	102.719	0.000	0.000	0.000	0.000	0.000	0.000
393	A	376	TYR	0	-0.045	-0.034	102.310	0.000	0.000	0.000	0.000	0.000	0.000
394	A	377	ILE	0	0.004	0.006	96.496	0.000	0.000	0.000	0.000	0.000	0.000
395	A	378	THR	0	0.009	0.003	95.675	0.000	0.000	0.000	0.000	0.000	0.000
396	A	379	TRP	0	-0.054	-0.028	89.500	0.000	0.000	0.000	0.000	0.000	0.000
397	A	380	ASP	-1	-0.781	-0.880	87.407	0.011	0.011	0.000	0.000	0.000	0.000
398	A	381	GLU	-1	-0.806	-0.891	85.534	0.012	0.012	0.000	0.000	0.000	0.000
399	A	382	LEU	0	-0.018	0.001	79.329	0.000	0.000	0.000	0.000	0.000	0.000
400	A	383	SER	0	-0.031	-0.013	79.787	0.000	0.000	0.000	0.000	0.000	0.000
401	A	384	TYR	0	-0.006	-0.045	75.097	0.000	0.000	0.000	0.000	0.000	0.000
402	A	385	ASP	-1	-0.820	-0.898	76.399	0.011	0.011	0.000	0.000	0.000	0.000
403	A	386	HIS	0	0.004	-0.006	73.148	0.001	0.001	0.000	0.000	0.000	0.000
404	A	387	GLN	0	-0.022	-0.003	71.354	0.001	0.001	0.000	0.000	0.000	0.000
405	A	388	GLY	0	0.008	-0.005	71.967	0.000	0.000	0.000	0.000	0.000	0.000
406	A	389	LYS	1	0.811	0.904	72.686	-0.013	-0.013	0.000	0.000	0.000	0.000
407	A	390	GLU	-1	-0.790	-0.877	76.251	0.016	0.016	0.000	0.000	0.000	0.000
408	A	391	VAL	0	-0.037	-0.022	78.628	0.000	0.000	0.000	0.000	0.000	0.000
409	A	392	LEU	0	-0.010	0.009	81.906	0.000	0.000	0.000	0.000	0.000	0.000
410	A	393	THR	0	-0.011	-0.004	85.047	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	394	PRO	0	0.026	0.013	87.613	0.000	0.000	0.000	0.000	0.000	0.000
412	A	395	LYS	1	0.758	0.875	88.593	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	396	ALA	0	0.015	-0.007	93.174	0.000	0.000	0.000	0.000	0.000	0.000
414	A	397	TRP	0	0.031	0.021	96.530	0.000	0.000	0.000	0.000	0.000	0.000
415	A	398	ASP	-1	-0.886	-0.956	98.457	0.009	0.009	0.000	0.000	0.000	0.000
416	A	399	ARG	1	0.897	0.932	100.833	-0.008	-0.008	0.000	0.000	0.000	0.000
417	A	400	ASN	0	-0.007	-0.004	99.343	0.000	0.000	0.000	0.000	0.000	0.000
418	A	401	GLY	0	-0.017	-0.015	103.477	0.000	0.000	0.000	0.000	0.000	0.000
419	A	402	GLN	0	-0.036	0.010	105.397	0.000	0.000	0.000	0.000	0.000	0.000
420	A	403	ASP	-1	-0.874	-0.925	108.787	0.008	0.008	0.000	0.000	0.000	0.000
421	A	404	LEU	0	-0.054	-0.020	106.330	0.000	0.000	0.000	0.000	0.000	0.000
422	A	405	THR	0	-0.021	-0.026	110.985	0.000	0.000	0.000	0.000	0.000	0.000
423	A	406	ALA	0	-0.004	0.044	111.912	0.000	0.000	0.000	0.000	0.000	0.000
424	A	407	HIS	0	-0.135	-0.084	107.779	0.000	0.000	0.000	0.000	0.000	0.000
425	A	408	PHE	0	0.036	-0.001	104.469	0.000	0.000	0.000	0.000	0.000	0.000
426	A	409	THR	0	-0.007	-0.003	103.496	0.000	0.000	0.000	0.000	0.000	0.000
427	A	410	THR	0	-0.038	-0.026	99.881	0.000	0.000	0.000	0.000	0.000	0.000
428	A	411	SER	0	-0.019	-0.033	95.564	0.000	0.000	0.000	0.000	0.000	0.000
429	A	412	ILE	0	-0.001	0.004	93.981	0.000	0.000	0.000	0.000	0.000	0.000
430	A	413	PRO	0	0.027	0.032	90.169	0.000	0.000	0.000	0.000	0.000	0.000
431	A	414	LEU	0	-0.031	-0.019	89.104	0.000	0.000	0.000	0.000	0.000	0.000
432	A	415	LYS	1	0.870	0.934	82.266	-0.013	-0.013	0.000	0.000	0.000	0.000
433	A	416	GLY	0	0.093	0.043	81.964	0.000	0.000	0.000	0.000	0.000	0.000
434	A	417	ASN	0	-0.063	-0.031	81.303	0.000	0.000	0.000	0.000	0.000	0.000
435	A	418	VAL	0	-0.015	0.001	82.702	0.000	0.000	0.000	0.000	0.000	0.000
436	A	419	ARG	1	0.834	0.906	80.110	-0.015	-0.015	0.000	0.000	0.000	0.000
437	A	420	ASN	0	-0.012	-0.025	86.890	0.000	0.000	0.000	0.000	0.000	0.000
438	A	421	LEU	0	-0.022	0.007	89.846	0.000	0.000	0.000	0.000	0.000	0.000
439	A	422	SER	0	-0.020	-0.004	92.188	0.000	0.000	0.000	0.000	0.000	0.000
440	A	423	VAL	0	-0.022	-0.005	95.738	0.000	0.000	0.000	0.000	0.000	0.000
441	A	424	LYS	1	0.835	0.898	98.680	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	425	ILE	0	-0.004	0.005	102.338	0.000	0.000	0.000	0.000	0.000	0.000
443	A	426	ARG	1	0.881	0.941	105.520	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	427	GLU	-1	-0.750	-0.870	109.156	0.008	0.008	0.000	0.000	0.000	0.000
445	A	428	CYS	0	-0.059	-0.015	112.584	0.000	0.000	0.000	0.000	0.000	0.000
446	A	429	THR	0	0.021	-0.020	116.008	0.000	0.000	0.000	0.000	0.000	0.000
447	A	430	GLY	0	-0.003	0.001	118.408	0.000	0.000	0.000	0.000	0.000	0.000
448	A	431	LEU	0	-0.051	-0.025	120.016	0.000	0.000	0.000	0.000	0.000	0.000
449	A	432	ALA	0	-0.014	-0.026	121.545	0.000	0.000	0.000	0.000	0.000	0.000
450	A	433	TRP	0	-0.034	-0.017	120.403	0.000	0.000	0.000	0.000	0.000	0.000
451	A	434	GLU	-1	-0.903	-0.953	115.974	0.008	0.008	0.000	0.000	0.000	0.000
452	A	435	TRP	0	0.039	0.046	116.818	0.000	0.000	0.000	0.000	0.000	0.000
453	A	436	TRP	0	-0.063	-0.030	112.714	0.000	0.000	0.000	0.000	0.000	0.000
454	A	437	ARG	1	0.859	0.923	111.973	-0.008	-0.008	0.000	0.000	0.000	0.000
455	A	438	THR	0	-0.020	-0.020	105.965	0.000	0.000	0.000	0.000	0.000	0.000
456	A	439	VAL	0	-0.043	-0.015	107.173	0.000	0.000	0.000	0.000	0.000	0.000
457	A	440	TYR	0	-0.032	-0.060	98.139	0.000	0.000	0.000	0.000	0.000	0.000
458	A	441	GLU	-1	-0.797	-0.895	101.678	0.010	0.010	0.000	0.000	0.000	0.000
459	A	442	LYS	1	0.898	0.967	96.432	-0.012	-0.012	0.000	0.000	0.000	0.000
460	A	443	THR	0	0.015	-0.011	94.350	0.000	0.000	0.000	0.000	0.000	0.000
461	A	444	ASP	-1	-0.890	-0.944	87.887	0.014	0.014	0.000	0.000	0.000	0.000
462	A	445	LEU	0	-0.016	0.002	90.520	0.000	0.000	0.000	0.000	0.000	0.000
463	A	446	PRO	0	0.008	-0.006	87.981	0.000	0.000	0.000	0.000	0.000	0.000
464	A	447	LEU	0	-0.001	0.023	85.259	0.000	0.000	0.000	0.000	0.000	0.000
465	A	448	VAL	0	-0.043	-0.016	86.501	0.000	0.000	0.000	0.000	0.000	0.000
466	A	449	ARG	1	0.846	0.876	86.062	-0.016	-0.016	0.000	0.000	0.000	0.000
467	A	450	LYS	1	0.801	0.888	87.995	-0.013	-0.013	0.000	0.000	0.000	0.000
468	A	451	ARG	1	0.846	0.913	91.637	-0.013	-0.013	0.000	0.000	0.000	0.000
469	A	452	THR	0	-0.037	-0.018	94.644	0.000	0.000	0.000	0.000	0.000	0.000
470	A	453	ILE	0	-0.006	0.013	97.947	0.000	0.000	0.000	0.000	0.000	0.000
471	A	454	SER	0	-0.004	-0.007	100.851	0.000	0.000	0.000	0.000	0.000	0.000
472	A	455	ILE	0	-0.014	-0.003	104.461	0.000	0.000	0.000	0.000	0.000	0.000
473	A	456	TRP	0	0.074	0.033	106.225	0.000	0.000	0.000	0.000	0.000	0.000
474	A	457	GLY	0	0.042	0.033	111.282	0.000	0.000	0.000	0.000	0.000	0.000
475	A	458	THR	0	-0.013	-0.024	114.513	0.000	0.000	0.000	0.000	0.000	0.000
476	A	459	THR	0	0.060	0.033	116.403	0.000	0.000	0.000	0.000	0.000	0.000
477	A	460	LEU	0	-0.063	-0.019	118.229	0.000	0.000	0.000	0.000	0.000	0.000
478	A	461	TYR	0	-0.033	-0.013	115.580	0.000	0.000	0.000	0.000	0.000	0.000
479	A	462	PRO	0	0.023	0.031	111.141	0.000	0.000	0.000	0.000	0.000	0.000
480	A	463	GLN	0	-0.074	-0.037	110.072	0.000	0.000	0.000	0.000	0.000	0.000
481	A	464	VAL	0	0.023	0.001	104.064	0.000	0.000	0.000	0.000	0.000	0.000
482	A	465	GLU	-1	-0.836	-0.894	101.459	0.012	0.012	0.000	0.000	0.000	0.000
483	A	466	ASP	-1	-0.801	-0.878	97.203	0.012	0.012	0.000	0.000	0.000	0.000
484	A	467	LYS	1	0.838	0.916	97.432	-0.012	-0.012	0.000	0.000	0.000	0.000
485	A	468	VAL	0	0.005	-0.002	91.470	0.000	0.000	0.000	0.000	0.000	0.000
486	A	469	GLU	-1	-0.817	-0.898	92.209	0.013	0.013	0.000	0.000	0.000	0.000
487	A	470	ASN	0	0.024	0.001	85.076	0.000	0.000	0.000	0.000	0.000	0.000
488	A	471	ASP	-1	-0.810	-0.849	82.993	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)