FMO DATABASE

FMODB ID: 5JK3Z

Calculation Name: 5JLD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JLD

Chain ID: A

ChEMBL ID:

UniProt ID: Q8I5M2

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-11977547.43153
FMO2-HF: Nuclear repulsion	11748582.454434
FMO2-HF: Total energy	-228964.977096
FMO2-MP2: Total energy	-229627.804824

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-5.55	-2.326	0.595	-1.559	-2.26	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.009	0.008	3.812	-1.254	-0.032	-0.017	-0.509	-0.696	0.001
4	A	4	MET	0	-0.056	-0.015	6.137	0.536	0.536	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.779	-0.857	9.081	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	6	CYS	0	0.007	0.015	12.326	0.024	0.024	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.052	0.020	15.352	0.039	0.039	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.002	-0.019	17.796	0.030	0.030	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.873	0.940	17.702	0.267	0.267	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.874	0.956	16.333	0.059	0.059	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.016	0.005	19.881	0.021	0.021	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.761	0.864	23.001	0.114	0.114	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.010	-0.024	21.942	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.008	0.012	22.071	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.016	-0.011	25.661	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.023	0.022	27.443	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ASN	0	0.009	-0.001	25.368	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.027	-0.014	29.426	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.026	0.005	31.862	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.047	-0.026	32.326	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.888	0.940	33.258	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.115	-0.029	35.188	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.019	-0.030	37.338	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.051	0.026	37.404	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.031	-0.010	37.924	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.018	0.009	36.895	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.005	0.005	36.392	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.840	-0.928	35.112	-0.051	-0.051	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.831	-0.881	29.524	-0.097	-0.097	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.016	-0.012	28.696	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.017	0.008	28.888	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.006	0.004	24.761	0.008	0.008	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.020	-0.014	26.811	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	TYR	0	-0.045	-0.053	20.895	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.009	0.015	27.143	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.001	-0.016	29.121	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.072	0.037	26.079	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.912	0.959	29.551	0.034	0.034	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.050	-0.035	32.161	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.017	0.017	29.315	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.002	0.012	23.861	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	TYR	0	-0.026	-0.037	20.021	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.024	-0.029	26.316	0.013	0.013	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.029	0.016	29.084	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.098	0.029	31.043	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.006	-0.016	32.715	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.058	0.042	35.432	0.002	0.002	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.001	0.007	38.073	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.002	-0.022	37.128	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.037	0.037	36.666	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.000	0.012	40.885	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.864	0.928	41.137	0.045	0.045	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.834	0.926	39.509	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.076	0.040	41.094	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.032	-0.009	46.044	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.857	0.909	47.110	0.028	0.028	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.860	-0.926	48.334	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.031	-0.010	44.321	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.054	-0.030	48.416	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.029	0.028	43.185	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.821	-0.912	48.113	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.028	-0.019	45.569	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.063	0.022	41.826	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.009	0.000	40.766	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.894	0.938	41.139	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.003	0.018	39.190	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.051	-0.045	36.989	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.775	-0.867	36.741	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.019	0.007	38.050	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.033	0.004	33.219	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.005	0.002	33.228	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.056	-0.029	33.571	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.023	-0.012	34.033	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.053	-0.019	28.147	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.024	-0.014	28.220	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.884	-0.951	23.330	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.024	0.010	23.071	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.022	-0.008	19.215	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.028	-0.016	22.176	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.922	-0.957	25.237	0.025	0.025	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.811	-0.881	26.923	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.007	-0.003	28.835	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.851	0.926	31.130	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.004	-0.017	34.395	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.014	-0.032	37.029	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.025	0.015	39.279	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLN	0	-0.022	-0.022	40.109	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.039	0.018	39.684	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.068	-0.022	34.493	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	ILE	0	0.018	0.027	31.501	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.039	-0.017	30.477	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.037	0.014	25.623	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.872	0.931	25.842	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.000	-0.004	19.016	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.054	0.007	22.103	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.899	0.915	20.962	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.902	-0.938	19.287	0.172	0.172	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.015	-0.020	15.033	0.017	0.017	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.008	-0.002	15.950	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.732	-0.843	15.228	0.124	0.124	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.037	0.015	13.403	0.063	0.063	0.000	0.000	0.000	0.000
102	A	102	SER	0	-0.097	-0.066	11.713	0.080	0.080	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.007	-0.012	10.336	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.868	0.931	10.155	-0.320	-0.320	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.910	0.962	7.028	0.209	0.209	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.034	-0.004	5.453	0.311	0.311	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.019	-0.005	6.249	-0.368	-0.368	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.037	0.020	2.488	0.279	0.889	0.580	-0.426	-0.765	0.001
109	A	109	GLY	0	-0.025	-0.012	4.315	-0.994	-0.923	0.001	-0.026	-0.046	0.000
110	A	110	GLU	-1	-0.822	-0.937	7.229	0.743	0.743	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.772	0.908	7.881	-0.332	-0.332	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.026	-0.015	7.035	0.111	0.111	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.892	-0.933	3.406	-5.138	-3.937	0.033	-0.591	-0.642	-0.004
114	A	114	ILE	0	-0.046	-0.010	4.785	-0.354	-0.344	-0.001	-0.002	-0.007	0.000
115	A	115	SER	0	-0.002	-0.016	4.435	0.264	0.374	-0.001	-0.005	-0.104	0.000
116	A	116	ILE	0	-0.003	-0.017	6.609	0.126	0.126	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.044	0.036	8.097	0.186	0.186	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.085	0.034	9.490	0.130	0.130	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.059	-0.043	12.065	0.155	0.155	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.871	-0.921	10.748	-0.592	-0.592	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.083	-0.058	14.077	0.061	0.061	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.850	0.924	16.313	0.335	0.335	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.946	-0.964	18.928	-0.155	-0.155	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.022	-0.018	19.564	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.028	0.007	20.522	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.808	-0.887	21.294	-0.211	-0.211	0.000	0.000	0.000	0.000
127	A	127	ASN	0	0.027	0.011	20.577	-0.045	-0.045	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.006	-0.030	18.017	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.017	0.022	18.799	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.026	-0.008	19.492	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.008	0.007	20.341	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.024	0.024	22.646	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.001	-0.009	23.643	0.004	0.004	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.827	-0.886	26.555	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.022	-0.012	26.240	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.026	-0.005	31.119	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	SER	0	0.039	0.017	33.410	0.005	0.005	0.000	0.000	0.000	0.000
138	A	138	PRO	0	-0.005	0.025	35.794	0.006	0.006	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.009	-0.004	38.869	0.004	0.004	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.021	0.012	40.900	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.037	-0.021	43.842	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.861	0.927	44.728	0.062	0.062	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.776	-0.876	43.985	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.022	0.012	35.594	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	HIS	0	0.048	0.019	40.686	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.057	0.003	38.512	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.040	0.030	37.387	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	HIS	0	0.061	0.039	36.261	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.011	0.022	33.444	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.840	0.911	32.785	0.090	0.090	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.024	0.018	31.607	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.015	-0.027	29.924	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.010	-0.001	28.203	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.012	0.007	26.781	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.029	0.010	25.872	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.719	-0.838	23.856	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.040	-0.015	22.050	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.023	-0.005	20.955	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.059	-0.024	20.384	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.863	0.933	18.332	0.195	0.195	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.051	-0.023	16.490	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	162	PHE	0	0.013	-0.010	15.515	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.753	-0.841	15.056	-0.327	-0.327	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.027	-0.007	9.845	-0.074	-0.074	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.085	-0.049	10.710	-0.142	-0.142	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.895	0.952	6.347	1.254	1.254	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.024	0.001	12.160	0.033	0.033	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.015	-0.002	15.638	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.006	-0.021	18.079	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	HIS	0	-0.006	-0.004	20.599	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.724	0.808	20.678	0.230	0.230	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.026	0.013	25.757	0.009	0.009	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.041	0.006	29.450	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.037	0.033	32.522	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.061	-0.022	35.558	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.024	0.006	38.149	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.811	-0.908	40.506	-0.071	-0.071	0.000	0.000	0.000	0.000
178	A	178	TRP	0	0.010	0.009	43.254	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.072	0.043	45.846	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.018	-0.030	47.895	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.049	-0.033	50.950	0.000	0.000	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.023	0.029	45.773	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.016	0.023	51.834	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.000	0.003	55.464	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.038	0.021	50.987	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.002	0.001	51.791	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.001	-0.002	55.636	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.069	0.046	57.634	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.025	-0.015	53.494	0.001	0.001	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.899	0.967	57.530	0.036	0.036	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.091	-0.045	60.617	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	HIS	1	0.787	0.884	60.953	0.032	0.032	0.000	0.000	0.000	0.000
193	A	193	TYR	0	0.039	0.022	58.685	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.064	0.024	60.181	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.033	0.002	59.691	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.012	-0.009	55.911	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.731	0.841	54.073	0.036	0.036	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.919	-0.965	55.352	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.947	-0.968	54.886	-0.034	-0.034	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.042	0.000	51.479	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.010	-0.006	54.572	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.783	-0.898	51.695	-0.043	-0.043	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.038	-0.021	48.690	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.029	-0.016	48.274	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.053	-0.033	49.053	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.035	0.021	47.011	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.009	-0.021	46.890	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.030	0.021	50.006	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.017	0.003	53.435	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	TYR	0	0.059	0.033	49.679	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.012	-0.005	53.282	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.749	-0.851	55.634	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.024	-0.034	56.065	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.831	0.907	51.880	0.046	0.046	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.754	0.880	57.948	0.033	0.033	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.043	-0.017	61.187	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.006	0.017	60.842	0.001	0.001	0.000	0.000	0.000	0.000
218	A	228	LYS	1	0.874	0.900	58.962	0.031	0.031	0.000	0.000	0.000	0.000
219	A	229	GLU	-1	-0.745	-0.864	59.015	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	230	ASN	0	0.038	0.006	57.090	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	231	ALA	0	0.030	0.022	54.494	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	232	ILE	0	0.022	0.021	54.277	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	233	LYS	1	0.888	0.938	55.993	0.034	0.034	0.000	0.000	0.000	0.000
224	A	234	LEU	0	-0.029	-0.009	49.758	0.000	0.000	0.000	0.000	0.000	0.000
225	A	235	GLN	0	-0.036	-0.036	50.903	0.000	0.000	0.000	0.000	0.000	0.000
226	A	236	ASN	0	-0.052	-0.021	52.222	0.000	0.000	0.000	0.000	0.000	0.000
227	A	237	ASN	0	-0.016	0.010	49.554	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	238	ASP	-1	-0.724	-0.839	52.383	-0.035	-0.035	0.000	0.000	0.000	0.000
229	A	239	GLU	-1	-0.797	-0.881	52.921	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	240	ASP	-1	-0.784	-0.892	53.165	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	241	CYS	0	-0.149	-0.090	53.966	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	242	LYS	1	0.932	0.964	46.991	0.050	0.050	0.000	0.000	0.000	0.000
233	A	243	PHE	0	0.047	0.029	49.195	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	244	VAL	0	0.017	0.005	49.799	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	245	TRP	0	-0.025	-0.036	43.646	0.000	0.000	0.000	0.000	0.000	0.000
236	A	246	ASN	0	-0.026	-0.020	43.423	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	247	LYS	1	0.890	0.934	45.297	0.047	0.047	0.000	0.000	0.000	0.000
238	A	248	LEU	0	-0.025	-0.017	46.593	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	249	CYS	0	-0.037	-0.026	42.487	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	250	GLU	-1	-0.778	-0.852	41.781	-0.057	-0.057	0.000	0.000	0.000	0.000
241	A	251	SER	0	0.011	0.006	41.953	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	252	SER	0	-0.017	-0.016	42.714	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	253	LYS	1	0.899	0.958	38.040	0.074	0.074	0.000	0.000	0.000	0.000
244	A	254	LYS	1	0.906	0.965	38.045	0.055	0.055	0.000	0.000	0.000	0.000
245	A	255	GLU	-1	-0.874	-0.933	38.895	-0.061	-0.061	0.000	0.000	0.000	0.000
246	A	256	PHE	0	-0.004	-0.027	36.808	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	257	ASP	-1	-0.782	-0.865	34.523	-0.095	-0.095	0.000	0.000	0.000	0.000
248	A	258	LYS	1	0.802	0.902	34.332	0.058	0.058	0.000	0.000	0.000	0.000
249	A	259	LEU	0	0.005	0.002	34.622	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	260	TYR	0	0.002	-0.016	31.010	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	261	ASN	0	-0.085	-0.064	30.042	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	262	ILE	0	0.040	0.036	30.572	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	263	LEU	0	-0.047	-0.021	29.667	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	264	ASP	-1	-0.850	-0.903	25.598	-0.140	-0.140	0.000	0.000	0.000	0.000
255	A	265	ILE	0	-0.068	-0.030	25.365	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	266	LYS	1	0.951	0.966	24.863	0.147	0.147	0.000	0.000	0.000	0.000
257	A	267	LEU	0	-0.006	-0.016	25.970	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	268	GLU	-1	-0.918	-0.941	28.212	-0.119	-0.119	0.000	0.000	0.000	0.000
259	A	269	TYR	0	-0.093	-0.097	30.198	0.002	0.002	0.000	0.000	0.000	0.000
260	A	270	VAL	0	0.033	0.024	31.978	0.002	0.002	0.000	0.000	0.000	0.000
261	A	271	GLY	0	0.015	0.003	34.895	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.882	-0.959	38.339	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	273	SER	0	-0.049	-0.057	40.920	0.001	0.001	0.000	0.000	0.000	0.000
264	A	274	PHE	0	-0.029	0.001	35.120	0.003	0.003	0.000	0.000	0.000	0.000
265	A	275	TYR	0	0.060	0.015	35.038	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	276	VAL	0	-0.001	0.004	40.735	0.002	0.002	0.000	0.000	0.000	0.000
267	A	277	PRO	0	-0.043	-0.023	42.449	0.002	0.002	0.000	0.000	0.000	0.000
268	A	278	MET	0	-0.001	0.014	37.714	0.000	0.000	0.000	0.000	0.000	0.000
269	A	279	LEU	0	0.007	0.014	43.166	0.000	0.000	0.000	0.000	0.000	0.000
270	A	280	SER	0	0.035	0.016	45.095	0.000	0.000	0.000	0.000	0.000	0.000
271	A	281	THR	0	0.067	0.051	43.143	0.001	0.001	0.000	0.000	0.000	0.000
272	A	282	VAL	0	-0.013	0.004	41.121	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	LEU	0	-0.024	-0.023	43.785	0.001	0.001	0.000	0.000	0.000	0.000
274	A	284	ASP	-1	-0.853	-0.922	47.147	-0.047	-0.047	0.000	0.000	0.000	0.000
275	A	285	LEU	0	-0.003	-0.001	41.439	0.001	0.001	0.000	0.000	0.000	0.000
276	A	286	LEU	0	0.000	-0.004	42.973	0.001	0.001	0.000	0.000	0.000	0.000
277	A	287	LYS	1	0.838	0.929	46.274	0.048	0.048	0.000	0.000	0.000	0.000
278	A	288	GLU	-1	-0.868	-0.934	47.881	-0.043	-0.043	0.000	0.000	0.000	0.000
279	A	289	SER	0	-0.094	-0.051	45.371	0.000	0.000	0.000	0.000	0.000	0.000
280	A	290	LYS	1	0.799	0.886	47.306	0.045	0.045	0.000	0.000	0.000	0.000
281	A	291	LEU	0	0.024	0.027	44.060	0.001	0.001	0.000	0.000	0.000	0.000
282	A	292	LEU	0	-0.068	-0.027	47.022	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	293	THR	0	-0.018	-0.010	50.453	0.002	0.002	0.000	0.000	0.000	0.000
284	A	294	ASN	0	-0.011	-0.014	53.878	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	295	ILE	0	0.001	0.011	53.485	0.001	0.001	0.000	0.000	0.000	0.000
286	A	296	GLY	0	0.014	0.010	57.236	0.000	0.000	0.000	0.000	0.000	0.000
287	A	297	ASP	-1	-0.856	-0.918	59.954	-0.035	-0.035	0.000	0.000	0.000	0.000
288	A	298	ALA	0	-0.034	-0.004	54.521	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	299	ILE	0	-0.010	-0.007	51.511	0.000	0.000	0.000	0.000	0.000	0.000
290	A	300	CYS	0	-0.036	-0.019	50.408	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	301	TYR	0	0.030	-0.013	44.146	0.002	0.002	0.000	0.000	0.000	0.000
292	A	302	GLN	0	-0.043	-0.027	48.316	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	SER	0	-0.009	-0.019	44.437	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	GLU	-1	-0.871	-0.923	45.467	-0.054	-0.054	0.000	0.000	0.000	0.000
295	A	305	ASN	0	-0.047	-0.023	43.335	0.003	0.003	0.000	0.000	0.000	0.000
296	A	306	PHE	0	0.016	0.000	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	307	LYS	1	0.957	0.974	46.820	0.044	0.044	0.000	0.000	0.000	0.000
298	A	308	VAL	0	-0.036	-0.023	47.896	0.002	0.002	0.000	0.000	0.000	0.000
299	A	309	PRO	0	0.027	0.030	47.733	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	310	LEU	0	-0.019	0.001	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	311	PHE	0	0.028	-0.007	47.268	0.003	0.003	0.000	0.000	0.000	0.000
302	A	312	LEU	0	-0.012	-0.012	45.255	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	313	GLN	0	0.009	0.007	48.801	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	314	LYS	1	0.869	0.924	51.750	0.049	0.049	0.000	0.000	0.000	0.000
305	A	315	SER	0	0.032	-0.015	54.953	0.000	0.000	0.000	0.000	0.000	0.000
306	A	316	ASN	0	-0.093	-0.050	57.531	0.000	0.000	0.000	0.000	0.000	0.000
307	A	317	GLY	0	0.079	0.054	56.344	0.001	0.001	0.000	0.000	0.000	0.000
308	A	318	GLY	0	-0.043	-0.022	53.899	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	319	TYR	0	0.035	0.007	48.414	0.000	0.000	0.000	0.000	0.000	0.000
310	A	320	GLY	0	-0.011	-0.005	49.825	0.001	0.001	0.000	0.000	0.000	0.000
311	A	321	TYR	0	-0.035	-0.013	47.416	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	322	ASP	-1	-0.774	-0.890	44.582	-0.064	-0.064	0.000	0.000	0.000	0.000
313	A	323	SER	0	-0.058	-0.042	43.571	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	324	THR	0	0.013	-0.002	40.434	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	325	ASP	-1	-0.821	-0.892	38.936	-0.084	-0.084	0.000	0.000	0.000	0.000
316	A	326	VAL	0	-0.001	0.002	38.177	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	327	ALA	0	-0.007	0.002	38.874	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	328	ALA	0	0.036	0.013	35.610	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	329	LEU	0	-0.032	-0.014	32.457	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	330	TYR	0	0.052	0.015	34.190	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	331	TYR	0	0.023	0.014	32.328	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	332	ARG	1	0.827	0.891	30.257	0.110	0.110	0.000	0.000	0.000	0.000
323	A	333	LEU	0	0.001	0.001	30.017	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	334	THR	0	-0.062	-0.042	31.121	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	335	GLN	0	-0.037	-0.021	32.355	0.002	0.002	0.000	0.000	0.000	0.000
326	A	336	LEU	0	-0.045	-0.015	27.678	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	337	ASN	0	-0.068	-0.014	26.717	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	338	CYS	0	-0.034	-0.001	25.698	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	339	ASN	0	-0.029	-0.027	23.096	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	340	CYS	0	-0.071	-0.034	23.495	0.002	0.002	0.000	0.000	0.000	0.000
331	A	341	VAL	0	0.001	0.009	25.457	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	342	ILE	0	0.004	0.001	23.894	0.007	0.007	0.000	0.000	0.000	0.000
333	A	343	TYR	0	0.045	0.016	28.264	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	344	VAL	0	-0.003	-0.002	28.401	0.002	0.002	0.000	0.000	0.000	0.000
335	A	345	THR	0	0.013	-0.004	31.525	0.004	0.004	0.000	0.000	0.000	0.000
336	A	346	ASP	-1	-0.821	-0.895	35.266	-0.083	-0.083	0.000	0.000	0.000	0.000
337	A	347	ILE	0	0.018	-0.003	36.550	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	348	GLY	0	-0.012	-0.005	38.578	0.001	0.001	0.000	0.000	0.000	0.000
339	A	349	GLN	0	-0.068	-0.039	38.855	0.003	0.003	0.000	0.000	0.000	0.000
340	A	350	LEU	0	-0.016	0.008	36.197	0.000	0.000	0.000	0.000	0.000	0.000
341	A	351	THR	0	0.062	0.035	38.901	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	352	HIS	1	0.856	0.947	40.160	0.074	0.074	0.000	0.000	0.000	0.000
343	A	353	PHE	0	0.038	0.003	36.261	0.000	0.000	0.000	0.000	0.000	0.000
344	A	354	GLU	-1	-0.900	-0.951	37.202	-0.085	-0.085	0.000	0.000	0.000	0.000
345	A	355	THR	0	-0.050	-0.044	38.677	0.002	0.002	0.000	0.000	0.000	0.000
346	A	356	ILE	0	-0.014	-0.007	37.694	0.001	0.001	0.000	0.000	0.000	0.000
347	A	357	PHE	0	-0.038	-0.026	33.315	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	358	ASP	-1	-0.786	-0.846	37.178	-0.067	-0.067	0.000	0.000	0.000	0.000
349	A	359	LEU	0	0.008	0.017	39.976	0.002	0.002	0.000	0.000	0.000	0.000
350	A	360	ILE	0	0.001	-0.011	35.143	0.001	0.001	0.000	0.000	0.000	0.000
351	A	361	LYS	1	0.806	0.899	31.513	0.110	0.110	0.000	0.000	0.000	0.000
352	A	362	LYS	1	0.826	0.912	37.582	0.063	0.063	0.000	0.000	0.000	0.000
353	A	363	THR	0	-0.062	-0.022	38.373	0.003	0.003	0.000	0.000	0.000	0.000
354	A	364	ASN	0	-0.022	-0.025	37.945	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	365	TRP	0	-0.008	-0.011	36.037	-0.003	-0.003	0.000	0.000	0.000	0.000
356	A	366	GLY	0	0.050	0.029	32.212	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	367	ASP	-1	-0.805	-0.886	26.819	-0.140	-0.140	0.000	0.000	0.000	0.000
358	A	368	LYS	1	1.001	0.982	30.280	0.096	0.096	0.000	0.000	0.000	0.000
359	A	369	ASN	0	-0.074	-0.032	27.978	0.011	0.011	0.000	0.000	0.000	0.000
360	A	370	ALA	0	0.013	0.026	27.705	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	371	LYS	1	0.878	0.930	23.500	0.207	0.207	0.000	0.000	0.000	0.000
362	A	372	LEU	0	0.001	0.013	27.904	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	373	MET	0	-0.019	-0.007	26.076	0.000	0.000	0.000	0.000	0.000	0.000
364	A	374	HIS	0	0.016	0.006	30.207	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	375	VAL	0	-0.039	-0.027	27.810	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	376	GLY	0	0.030	0.011	31.245	0.002	0.002	0.000	0.000	0.000	0.000
367	A	377	PHE	0	-0.041	-0.030	33.172	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	378	GLY	0	0.031	0.016	35.287	0.005	0.005	0.000	0.000	0.000	0.000
369	A	379	PHE	0	-0.039	-0.030	38.228	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	380	VAL	0	-0.012	-0.002	37.553	0.000	0.000	0.000	0.000	0.000	0.000
371	A	381	LEU	0	-0.031	-0.017	40.463	0.003	0.003	0.000	0.000	0.000	0.000
372	A	396	VAL	0	0.003	-0.010	44.653	0.001	0.001	0.000	0.000	0.000	0.000
373	A	397	LYS	1	0.850	0.917	43.019	0.057	0.057	0.000	0.000	0.000	0.000
374	A	398	LEU	0	0.054	0.024	37.538	0.001	0.001	0.000	0.000	0.000	0.000
375	A	399	ILE	0	0.051	0.026	38.313	0.000	0.000	0.000	0.000	0.000	0.000
376	A	400	ASN	0	-0.002	-0.016	40.089	0.001	0.001	0.000	0.000	0.000	0.000
377	A	401	LEU	0	0.038	0.039	39.848	0.001	0.001	0.000	0.000	0.000	0.000
378	A	402	ILE	0	0.035	0.006	34.966	0.001	0.001	0.000	0.000	0.000	0.000
379	A	403	LYS	1	0.936	0.974	38.459	0.053	0.053	0.000	0.000	0.000	0.000
380	A	404	GLU	-1	-0.848	-0.902	40.524	-0.047	-0.047	0.000	0.000	0.000	0.000
381	A	405	GLY	0	0.007	-0.011	38.568	0.002	0.002	0.000	0.000	0.000	0.000
382	A	406	THR	0	-0.001	-0.017	37.167	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	407	GLU	-1	-0.838	-0.909	38.371	-0.043	-0.043	0.000	0.000	0.000	0.000
384	A	408	ARG	1	0.797	0.884	40.345	0.050	0.050	0.000	0.000	0.000	0.000
385	A	409	ALA	0	0.009	0.004	35.795	0.002	0.002	0.000	0.000	0.000	0.000
386	A	410	LYS	1	0.862	0.937	37.912	0.048	0.048	0.000	0.000	0.000	0.000
387	A	411	ARG	1	0.863	0.913	39.258	0.045	0.045	0.000	0.000	0.000	0.000
388	A	412	ASP	-1	-0.841	-0.917	38.796	-0.045	-0.045	0.000	0.000	0.000	0.000
389	A	413	LEU	0	-0.065	-0.031	34.766	0.002	0.002	0.000	0.000	0.000	0.000
390	A	414	LEU	0	0.037	0.006	38.147	0.002	0.002	0.000	0.000	0.000	0.000
391	A	415	GLN	0	0.016	0.020	41.060	0.000	0.000	0.000	0.000	0.000	0.000
392	A	416	ARG	1	0.848	0.921	34.947	0.051	0.051	0.000	0.000	0.000	0.000
393	A	417	ILE	0	-0.065	-0.035	36.698	0.002	0.002	0.000	0.000	0.000	0.000
394	A	418	GLU	-1	-0.973	-0.973	39.838	-0.023	-0.023	0.000	0.000	0.000	0.000
395	A	419	THR	0	-0.077	-0.020	40.681	0.004	0.004	0.000	0.000	0.000	0.000
396	A	427	TYR	0	0.066	-0.014	30.810	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	428	PHE	0	0.022	-0.008	33.225	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	429	GLU	-1	-0.821	-0.893	36.705	-0.025	-0.025	0.000	0.000	0.000	0.000
399	A	430	ASN	0	-0.095	-0.044	35.212	0.001	0.001	0.000	0.000	0.000	0.000
400	A	431	VAL	0	-0.056	-0.027	32.557	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	432	ASP	-1	-0.818	-0.898	33.960	-0.054	-0.054	0.000	0.000	0.000	0.000
402	A	433	ILE	0	0.012	-0.014	34.585	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	434	ASP	-1	-0.838	-0.902	36.316	-0.051	-0.051	0.000	0.000	0.000	0.000
404	A	435	GLN	0	-0.030	-0.011	30.740	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	436	LEU	0	-0.001	0.003	30.248	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	437	SER	0	-0.008	-0.032	32.243	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	438	GLU	-1	-0.926	-0.960	33.288	-0.080	-0.080	0.000	0.000	0.000	0.000
408	A	439	SER	0	0.006	0.006	27.886	-0.009	-0.009	0.000	0.000	0.000	0.000
409	A	440	LEU	0	-0.026	-0.018	29.832	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	441	CYS	0	-0.039	-0.003	31.422	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	442	VAL	0	0.042	0.024	29.142	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	443	SER	0	0.011	-0.006	27.350	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	444	ALA	0	-0.056	-0.018	28.769	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	445	ILE	0	0.004	-0.012	31.456	0.000	0.000	0.000	0.000	0.000	0.000
415	A	446	LYS	1	0.845	0.929	25.983	0.149	0.149	0.000	0.000	0.000	0.000
416	A	447	TYR	0	0.007	-0.019	26.030	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	448	PHE	0	-0.027	-0.022	28.723	0.002	0.002	0.000	0.000	0.000	0.000
418	A	449	ASP	-1	-0.787	-0.853	31.334	-0.102	-0.102	0.000	0.000	0.000	0.000
419	A	450	LEU	0	0.035	0.010	25.266	0.000	0.000	0.000	0.000	0.000	0.000
420	A	451	LYS	1	0.843	0.926	28.574	0.082	0.082	0.000	0.000	0.000	0.000
421	A	452	GLN	0	-0.119	-0.051	29.664	0.007	0.007	0.000	0.000	0.000	0.000
422	A	453	HIS	0	0.039	0.020	31.368	-0.009	-0.009	0.000	0.000	0.000	0.000
423	A	454	ARG	1	0.931	0.965	28.792	0.136	0.136	0.000	0.000	0.000	0.000
424	A	455	ASN	0	-0.014	-0.019	32.655	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	456	SER	0	-0.030	0.000	35.701	0.004	0.004	0.000	0.000	0.000	0.000
426	A	457	ASP	-1	-0.804	-0.886	37.469	-0.073	-0.073	0.000	0.000	0.000	0.000
427	A	458	TYR	0	-0.101	-0.094	35.269	0.003	0.003	0.000	0.000	0.000	0.000
428	A	459	LYS	1	0.924	0.963	39.974	0.056	0.056	0.000	0.000	0.000	0.000
429	A	460	PHE	0	0.037	0.009	37.218	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	461	SER	0	0.009	0.000	39.771	0.004	0.004	0.000	0.000	0.000	0.000
431	A	462	TYR	0	0.096	0.032	39.322	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	463	ASP	-1	-0.864	-0.931	39.370	-0.049	-0.049	0.000	0.000	0.000	0.000
433	A	464	ASN	0	-0.063	-0.038	38.832	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	465	MET	0	-0.005	0.009	34.973	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	466	LEU	0	0.010	-0.004	34.600	-0.005	-0.005	0.000	0.000	0.000	0.000
436	A	467	ASN	0	0.041	0.032	36.489	0.004	0.004	0.000	0.000	0.000	0.000
437	A	468	VAL	0	0.019	0.017	33.352	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	469	LYS	1	0.953	0.968	33.917	0.038	0.038	0.000	0.000	0.000	0.000
439	A	470	GLY	0	-0.017	0.012	35.349	0.001	0.001	0.000	0.000	0.000	0.000
440	A	471	ASN	0	0.017	0.028	30.059	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	472	THR	0	0.026	-0.002	31.595	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	473	GLY	0	0.105	0.036	28.281	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	474	ILE	0	0.016	0.011	28.356	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	475	TYR	0	-0.024	-0.012	27.639	0.005	0.005	0.000	0.000	0.000	0.000
445	A	476	ILE	0	0.013	0.005	23.982	0.002	0.002	0.000	0.000	0.000	0.000
446	A	477	ILE	0	-0.002	0.002	25.317	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	478	TYR	0	0.024	0.007	26.186	0.003	0.003	0.000	0.000	0.000	0.000
448	A	479	GLY	0	0.020	0.020	25.982	0.007	0.007	0.000	0.000	0.000	0.000
449	A	480	TYR	0	0.016	-0.026	18.373	0.001	0.001	0.000	0.000	0.000	0.000
450	A	481	SER	0	-0.012	0.011	23.121	0.009	0.009	0.000	0.000	0.000	0.000
451	A	482	ARG	1	0.862	0.938	25.549	0.046	0.046	0.000	0.000	0.000	0.000
452	A	483	ILE	0	0.031	0.022	20.073	0.011	0.011	0.000	0.000	0.000	0.000
453	A	484	CYS	0	-0.020	0.007	21.559	0.006	0.006	0.000	0.000	0.000	0.000
454	A	485	SER	0	-0.122	-0.076	22.725	0.014	0.014	0.000	0.000	0.000	0.000
455	A	486	ILE	0	-0.005	-0.010	23.451	0.008	0.008	0.000	0.000	0.000	0.000
456	A	487	PHE	0	0.008	0.003	18.385	0.004	0.004	0.000	0.000	0.000	0.000
457	A	488	ARG	1	0.819	0.900	22.774	0.043	0.043	0.000	0.000	0.000	0.000
458	A	489	LYS	1	0.900	0.950	25.536	0.013	0.013	0.000	0.000	0.000	0.000
459	A	490	SER	0	-0.003	0.035	23.833	0.004	0.004	0.000	0.000	0.000	0.000
460	A	491	THR	0	0.023	0.003	26.254	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	492	ILE	0	-0.046	-0.013	22.071	0.008	0.008	0.000	0.000	0.000	0.000
462	A	493	ASN	0	0.006	-0.005	20.371	-0.025	-0.025	0.000	0.000	0.000	0.000
463	A	494	VAL	0	0.004	-0.016	15.929	0.014	0.014	0.000	0.000	0.000	0.000
464	A	495	GLU	-1	-0.906	-0.962	15.313	0.139	0.139	0.000	0.000	0.000	0.000
465	A	496	ASP	-1	-0.831	-0.897	16.359	0.187	0.187	0.000	0.000	0.000	0.000
466	A	497	ILE	0	-0.129	-0.052	17.093	0.011	0.011	0.000	0.000	0.000	0.000
467	A	498	SER	0	0.052	0.038	14.806	0.042	0.042	0.000	0.000	0.000	0.000
468	A	499	LYS	1	0.920	0.928	7.629	-1.708	-1.708	0.000	0.000	0.000	0.000
469	A	500	ASP	-1	-0.875	-0.925	13.706	0.416	0.416	0.000	0.000	0.000	0.000
470	A	501	GLU	-1	-0.842	-0.914	16.653	0.151	0.151	0.000	0.000	0.000	0.000
471	A	502	LEU	0	-0.092	-0.034	14.403	-0.038	-0.038	0.000	0.000	0.000	0.000
472	A	503	SER	0	-0.014	-0.005	17.944	0.008	0.008	0.000	0.000	0.000	0.000
473	A	504	LEU	0	-0.076	-0.053	18.180	-0.018	-0.018	0.000	0.000	0.000	0.000
474	A	505	THR	0	-0.044	-0.033	22.125	-0.003	-0.003	0.000	0.000	0.000	0.000
475	A	506	SER	0	0.025	0.008	25.585	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	507	ILE	0	0.045	0.009	25.635	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	508	TYR	0	-0.017	-0.022	26.046	-0.008	-0.008	0.000	0.000	0.000	0.000
478	A	509	GLU	-1	-0.797	-0.883	22.063	0.039	0.039	0.000	0.000	0.000	0.000
479	A	510	ILE	0	0.035	0.026	21.073	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	511	ASN	0	-0.010	-0.016	21.440	-0.011	-0.011	0.000	0.000	0.000	0.000
481	A	512	LEU	0	-0.002	0.002	19.090	-0.017	-0.017	0.000	0.000	0.000	0.000
482	A	513	GLY	0	0.033	0.014	17.247	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	514	LEU	0	-0.003	-0.007	16.977	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	515	HIS	0	-0.018	-0.014	18.353	-0.020	-0.020	0.000	0.000	0.000	0.000
485	A	516	ILE	0	0.017	0.023	13.495	-0.036	-0.036	0.000	0.000	0.000	0.000
486	A	517	LEU	0	-0.024	-0.015	12.665	-0.058	-0.058	0.000	0.000	0.000	0.000
487	A	518	LYS	1	0.885	0.968	15.009	0.088	0.088	0.000	0.000	0.000	0.000
488	A	519	PHE	0	-0.002	0.013	12.099	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	520	PRO	0	0.057	0.010	12.246	-0.003	-0.003	0.000	0.000	0.000	0.000
490	A	521	ASP	-1	-0.760	-0.840	14.896	-0.191	-0.191	0.000	0.000	0.000	0.000
491	A	522	ILE	0	-0.025	-0.005	18.163	0.020	0.020	0.000	0.000	0.000	0.000
492	A	523	PHE	0	0.044	0.019	14.596	0.008	0.008	0.000	0.000	0.000	0.000
493	A	524	TYR	0	-0.004	0.001	17.705	0.024	0.024	0.000	0.000	0.000	0.000
494	A	525	TYR	0	-0.028	-0.026	19.108	0.025	0.025	0.000	0.000	0.000	0.000
495	A	526	ILE	0	0.002	0.015	20.191	0.017	0.017	0.000	0.000	0.000	0.000
496	A	527	LEU	0	0.037	0.018	17.101	0.018	0.018	0.000	0.000	0.000	0.000
497	A	528	LYS	1	0.872	0.946	21.557	0.182	0.182	0.000	0.000	0.000	0.000
498	A	529	ASN	0	0.015	0.003	24.764	0.008	0.008	0.000	0.000	0.000	0.000
499	A	530	MET	0	0.001	0.016	22.152	0.010	0.010	0.000	0.000	0.000	0.000
500	A	531	LEU	0	-0.056	-0.021	25.695	0.010	0.010	0.000	0.000	0.000	0.000
501	A	532	VAL	0	0.062	0.017	23.197	-0.005	-0.005	0.000	0.000	0.000	0.000
502	A	533	HIS	0	0.063	0.045	24.657	-0.011	-0.011	0.000	0.000	0.000	0.000
503	A	534	LYS	1	0.779	0.875	24.240	0.124	0.124	0.000	0.000	0.000	0.000
504	A	535	LEU	0	0.041	0.030	18.566	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	536	ALA	0	0.023	0.012	22.229	0.001	0.001	0.000	0.000	0.000	0.000
506	A	537	GLU	-1	-0.806	-0.896	24.632	-0.110	-0.110	0.000	0.000	0.000	0.000
507	A	538	TYR	0	0.004	-0.012	16.915	-0.005	-0.005	0.000	0.000	0.000	0.000
508	A	539	MET	0	0.012	0.023	20.743	0.005	0.005	0.000	0.000	0.000	0.000
509	A	540	TYR	0	-0.001	-0.012	21.961	0.014	0.014	0.000	0.000	0.000	0.000
510	A	541	ASP	-1	-0.871	-0.932	23.980	-0.091	-0.091	0.000	0.000	0.000	0.000
511	A	542	LEU	0	-0.040	0.000	17.778	0.014	0.014	0.000	0.000	0.000	0.000
512	A	543	THR	0	-0.054	-0.031	21.817	0.019	0.019	0.000	0.000	0.000	0.000
513	A	544	THR	0	0.016	0.005	24.116	0.012	0.012	0.000	0.000	0.000	0.000
514	A	545	THR	0	0.008	-0.005	22.889	0.013	0.013	0.000	0.000	0.000	0.000
515	A	546	PHE	0	0.019	0.005	21.024	0.012	0.012	0.000	0.000	0.000	0.000
516	A	547	THR	0	-0.057	-0.036	23.698	0.013	0.013	0.000	0.000	0.000	0.000
517	A	548	ALA	0	-0.021	-0.006	27.270	0.008	0.008	0.000	0.000	0.000	0.000
518	A	549	PHE	0	0.029	0.014	22.538	0.008	0.008	0.000	0.000	0.000	0.000
519	A	550	TYR	0	0.009	0.012	26.067	0.007	0.007	0.000	0.000	0.000	0.000
520	A	551	GLU	-1	-0.813	-0.929	27.376	-0.013	-0.013	0.000	0.000	0.000	0.000
521	A	552	ASN	0	-0.047	-0.032	29.591	0.004	0.004	0.000	0.000	0.000	0.000
522	A	553	CYS	0	-0.045	-0.022	27.034	0.006	0.006	0.000	0.000	0.000	0.000
523	A	554	LYS	1	0.796	0.903	29.063	0.013	0.013	0.000	0.000	0.000	0.000
524	A	555	VAL	0	-0.008	-0.004	30.549	0.001	0.001	0.000	0.000	0.000	0.000
525	A	556	LEU	0	-0.029	0.004	28.501	0.002	0.002	0.000	0.000	0.000	0.000
526	A	557	ASN	0	-0.004	-0.015	31.337	0.001	0.001	0.000	0.000	0.000	0.000
527	A	558	ASN	0	0.027	-0.006	29.081	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	559	GLU	-1	-0.861	-0.893	27.822	0.076	0.076	0.000	0.000	0.000	0.000
529	A	560	ASN	0	0.002	-0.008	23.385	0.022	0.022	0.000	0.000	0.000	0.000
530	A	561	GLU	-1	-0.951	-0.980	23.802	0.064	0.064	0.000	0.000	0.000	0.000
531	A	562	LYS	1	0.915	0.947	20.641	-0.177	-0.177	0.000	0.000	0.000	0.000
532	A	563	SER	0	0.045	0.049	19.058	0.007	0.007	0.000	0.000	0.000	0.000
533	A	564	ARG	1	0.904	0.941	19.175	-0.060	-0.060	0.000	0.000	0.000	0.000
534	A	565	LEU	0	0.025	0.027	19.739	-0.019	-0.019	0.000	0.000	0.000	0.000
535	A	566	LEU	0	0.070	0.024	14.331	-0.025	-0.025	0.000	0.000	0.000	0.000
536	A	567	LEU	0	0.001	0.003	15.556	-0.027	-0.027	0.000	0.000	0.000	0.000
537	A	568	CYS	0	-0.078	-0.030	17.298	-0.037	-0.037	0.000	0.000	0.000	0.000
538	A	569	SER	0	-0.006	0.002	14.626	-0.044	-0.044	0.000	0.000	0.000	0.000
539	A	570	ILE	0	0.024	0.012	11.686	-0.049	-0.049	0.000	0.000	0.000	0.000
540	A	571	THR	0	-0.009	-0.022	13.628	-0.060	-0.060	0.000	0.000	0.000	0.000
541	A	572	LYS	1	0.857	0.916	16.621	0.084	0.084	0.000	0.000	0.000	0.000
542	A	573	SER	0	0.006	-0.001	11.534	-0.009	-0.009	0.000	0.000	0.000	0.000
543	A	574	LEU	0	0.016	0.015	13.155	-0.045	-0.045	0.000	0.000	0.000	0.000
544	A	575	LEU	0	-0.006	0.003	14.385	-0.010	-0.010	0.000	0.000	0.000	0.000
545	A	576	LYS	1	0.883	0.919	15.143	0.253	0.253	0.000	0.000	0.000	0.000
546	A	577	LEU	0	0.021	0.022	11.266	0.008	0.008	0.000	0.000	0.000	0.000
547	A	578	CYS	0	-0.044	-0.032	15.210	0.003	0.003	0.000	0.000	0.000	0.000
548	A	579	MET	0	0.006	-0.007	17.938	0.020	0.020	0.000	0.000	0.000	0.000
549	A	580	GLU	-1	-0.838	-0.891	16.332	-0.277	-0.277	0.000	0.000	0.000	0.000
550	A	581	LEU	0	-0.024	-0.003	14.988	0.012	0.012	0.000	0.000	0.000	0.000
551	A	582	LEU	0	-0.026	-0.011	18.837	0.016	0.016	0.000	0.000	0.000	0.000
552	A	583	GLY	0	-0.005	-0.002	21.747	0.020	0.020	0.000	0.000	0.000	0.000
553	A	584	MET	0	-0.104	-0.039	22.956	0.018	0.018	0.000	0.000	0.000	0.000
554	A	585	LYS	1	0.889	0.936	22.442	0.106	0.106	0.000	0.000	0.000	0.000
555	A	586	PRO	0	-0.023	-0.013	19.425	0.016	0.016	0.000	0.000	0.000	0.000
556	A	587	ILE	0	0.024	0.027	22.673	0.004	0.004	0.000	0.000	0.000	0.000
557	A	588	GLU	-1	-0.767	-0.884	20.266	-0.116	-0.116	0.000	0.000	0.000	0.000
558	A	589	LYS	1	0.811	0.931	24.309	0.039	0.039	0.000	0.000	0.000	0.000
559	A	590	LEU	0	0.026	0.028	27.897	0.000	0.000	0.000	0.000	0.000	0.000

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