FMO DATABASE

FMODB ID: 6N36Z

Calculation Name: 5I4A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5I4A

Chain ID: A

ChEMBL ID:

UniProt ID: H2J4R4

Base Structure: X-ray

Registration Date: 2023-06-21

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	639
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15604028.013807
FMO2-HF: Nuclear repulsion	15343952.240165
FMO2-HF: Total energy	-260075.773642
FMO2-MP2: Total energy	-260855.028763

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.
-6.746	0.92	4.145	-4.697	-7.114	-0.016

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 : 0.019 / q_NPA : 0.012

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	LEU	0	0.020	0.024	3.805	-0.379	1.696	-0.017	-1.037	-1.020	0.006
4	A	4	ASN	0	-0.024	-0.007	6.382	0.033	0.033	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.024	-0.025	9.234	0.284	0.284	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.052	0.028	11.346	-0.200	-0.200	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.895	0.934	14.117	0.507	0.507	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.049	-0.003	15.972	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.917	-0.955	19.735	-0.329	-0.329	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.001	0.003	21.829	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.021	0.004	25.422	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.872	0.942	21.348	0.301	0.301	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.871	0.921	27.873	0.157	0.157	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.058	-0.016	29.844	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.886	0.947	33.235	0.120	0.120	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.801	0.877	36.554	0.091	0.091	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.003	0.008	39.241	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.012	-0.047	41.974	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.014	-0.015	42.645	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.012	-0.005	47.714	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.006	-0.016	51.209	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.028	0.022	53.157	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.891	-0.940	56.254	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.094	-0.040	51.389	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.852	-0.914	52.971	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.067	0.028	49.780	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.835	0.891	46.064	0.061	0.061	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.024	-0.010	47.098	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.068	0.018	47.939	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.059	0.032	43.811	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.920	0.979	43.193	0.066	0.066	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.008	-0.011	43.368	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.045	0.037	42.823	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.034	-0.027	39.263	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.847	0.921	38.901	0.073	0.073	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	0.003	39.784	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.005	0.010	37.697	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.028	0.001	34.005	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.018	-0.010	31.705	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.896	0.950	35.445	0.096	0.096	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.055	0.030	37.478	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.069	-0.020	40.350	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.775	-0.883	42.076	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.035	-0.012	45.839	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.029	0.008	48.393	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.858	-0.921	51.427	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.033	-0.013	48.172	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.025	-0.017	44.661	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.008	0.001	39.203	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.045	-0.022	36.962	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.807	-0.882	35.143	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.018	-0.010	33.455	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.039	0.004	29.212	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.861	-0.907	31.150	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.038	-0.027	28.494	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.851	-0.909	31.948	-0.129	-0.129	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.014	-0.027	33.340	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.052	-0.032	35.544	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.040	-0.018	38.311	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.024	0.012	40.186	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.037	-0.008	42.337	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	1.044	1.008	44.963	0.080	0.080	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.024	-0.022	45.903	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.040	0.023	44.135	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.015	-0.002	46.882	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.009	0.011	48.124	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.010	-0.003	49.354	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.816	0.914	44.213	0.084	0.084	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.025	-0.002	47.899	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.942	-0.979	47.730	-0.068	-0.068	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.913	0.962	45.608	0.070	0.070	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.784	-0.891	41.671	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.798	-0.850	40.807	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.007	-0.010	35.768	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.001	0.008	34.201	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.880	0.927	32.190	0.101	0.101	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.818	-0.886	25.932	-0.182	-0.182	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.873	-0.931	29.547	-0.120	-0.120	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.876	-0.932	30.644	-0.098	-0.098	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.832	-0.920	31.876	-0.109	-0.109	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.928	0.956	24.443	0.167	0.167	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.943	0.963	27.850	0.099	0.099	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.001	0.012	29.344	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.057	0.035	24.009	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.017	0.009	24.046	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.820	0.902	26.392	0.108	0.108	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.048	-0.034	29.241	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.072	0.035	22.904	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	0.001	-0.009	21.974	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.789	0.908	26.435	0.128	0.128	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.005	0.010	27.252	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.033	0.012	22.544	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.880	0.946	26.161	0.140	0.140	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.815	0.895	28.249	0.147	0.147	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.015	0.022	26.360	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.024	0.006	21.626	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.068	-0.035	27.804	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.824	-0.888	31.354	-0.140	-0.140	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.116	-0.060	28.639	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.894	-0.937	30.291	-0.126	-0.126	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.012	0.001	24.087	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.038	0.020	29.335	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.021	0.013	27.743	-0.011	-0.011	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.950	0.991	27.180	0.121	0.121	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.965	0.987	27.136	0.078	0.078	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.015	-0.016	24.814	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.031	-0.004	22.882	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.008	0.005	22.441	-0.034	-0.034	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.049	0.017	23.044	0.022	0.022	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.012	-0.010	24.178	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.058	0.034	25.086	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.030	-0.026	27.036	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.017	0.023	27.663	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.935	-0.957	23.971	-0.191	-0.191	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.026	-0.017	26.505	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.012	0.002	24.897	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.014	-0.004	30.256	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.092	-0.040	28.542	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.856	-0.926	31.473	-0.051	-0.051	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.118	-0.061	32.595	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.050	-0.053	34.315	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.728	-0.840	35.243	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.062	-0.026	37.359	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.049	-0.026	31.580	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.069	0.040	31.709	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.024	-0.019	26.586	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.012	-0.016	27.113	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.003	0.006	19.756	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.030	-0.041	21.902	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.021	0.002	16.899	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.815	0.912	18.175	0.264	0.264	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.014	0.027	17.819	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.807	0.889	17.573	0.264	0.264	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.041	0.032	17.958	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	135	HIS	0	0.003	0.017	15.539	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.037	-0.021	17.574	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.027	0.021	12.109	0.017	0.017	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.026	-0.005	14.737	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.022	-0.012	17.160	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.764	-0.852	17.219	-0.345	-0.345	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.094	-0.069	18.150	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.005	-0.007	12.920	-0.085	-0.085	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.004	-0.010	15.804	0.076	0.076	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.015	-0.002	13.480	-0.063	-0.063	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.011	-0.002	13.699	0.102	0.102	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.046	-0.020	12.921	-0.071	-0.071	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.003	0.011	13.577	0.062	0.062	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.830	0.905	16.288	0.208	0.208	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.072	0.030	19.036	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.101	-0.044	22.629	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.059	0.044	24.521	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.020	-0.012	28.968	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.013	0.010	32.303	0.000	0.000	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.854	0.940	35.873	0.057	0.057	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.855	-0.921	36.975	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.023	0.008	39.526	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.003	-0.009	40.835	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.038	-0.041	41.880	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.925	-0.952	44.307	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.043	-0.008	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.020	0.014	42.495	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.022	0.006	36.600	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.899	0.950	39.824	0.038	0.038	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.028	-0.028	34.936	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.047	0.025	36.578	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.041	-0.023	34.108	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.024	0.030	35.738	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.063	-0.073	31.087	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.032	0.046	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.032	0.025	34.626	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.896	0.947	34.864	0.078	0.078	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.082	-0.066	35.617	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.028	0.019	32.015	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.882	0.934	31.617	0.075	0.075	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.001	-0.016	32.419	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.020	-0.006	34.466	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.031	0.023	37.637	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.011	-0.007	39.074	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.016	0.004	41.275	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.029	0.005	44.799	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.027	-0.025	46.657	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.018	0.001	47.508	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.856	-0.929	51.123	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.021	-0.005	50.864	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.006	0.018	50.530	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.039	-0.025	42.640	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.872	0.924	46.547	0.031	0.031	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.034	-0.018	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.860	-0.941	41.336	-0.037	-0.037	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.038	-0.027	41.082	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.018	-0.022	40.100	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.097	-0.060	40.896	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.029	0.010	43.640	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.025	0.043	45.388	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.046	0.028	45.761	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.032	-0.020	46.047	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.818	-0.901	47.103	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.040	-0.027	44.162	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.012	0.012	47.285	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.014	-0.006	44.899	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.015	-0.014	44.102	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.750	-0.884	43.185	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.072	-0.022	40.193	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.032	-0.024	38.540	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.086	0.059	34.437	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.006	0.018	36.181	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.020	-0.005	29.520	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.003	-0.009	31.083	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.075	-0.070	28.063	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.041	-0.005	24.034	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.994	1.005	27.356	0.020	0.020	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.792	-0.872	30.607	-0.041	-0.041	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.046	0.043	29.232	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.951	-0.986	28.505	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.844	0.933	32.142	0.027	0.027	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.053	-0.045	34.881	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.028	0.028	34.876	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.041	0.016	30.554	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.008	-0.014	28.454	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.859	0.917	27.345	0.017	0.017	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.709	-0.858	26.827	-0.059	-0.059	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.027	-0.008	25.010	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.020	-0.028	23.028	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.838	-0.906	21.894	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.020	0.001	21.670	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.023	-0.030	18.054	-0.032	-0.032	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.871	0.965	17.493	-0.040	-0.040	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.030	-0.033	16.034	0.015	0.015	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.986	1.010	17.756	0.121	0.121	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.029	0.031	14.294	-0.021	-0.021	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.009	-0.001	9.556	-0.028	-0.028	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.852	-0.944	13.657	-0.270	-0.270	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.049	0.023	16.379	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.040	-0.002	10.951	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.951	0.984	13.323	0.405	0.405	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.848	0.923	14.356	0.236	0.236	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.020	0.012	13.592	0.037	0.037	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.021	0.004	15.477	0.045	0.045	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.962	0.983	18.371	0.257	0.257	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.002	-0.005	20.841	0.020	0.020	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.032	-0.014	18.617	0.024	0.024	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.080	0.054	21.941	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.005	0.005	23.253	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.046	-0.033	20.165	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.000	-0.014	22.047	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.910	0.973	23.086	0.197	0.197	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.010	-0.010	21.726	0.011	0.011	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.032	-0.040	17.642	-0.039	-0.039	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.050	0.019	17.046	0.036	0.036	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.034	-0.022	15.818	-0.084	-0.084	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.052	-0.031	14.473	-0.058	-0.058	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.900	-0.916	12.450	-0.630	-0.630	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.030	-0.021	8.161	0.052	0.052	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.037	0.030	6.454	0.089	0.089	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.009	-0.007	3.074	-1.249	-0.545	0.073	-0.242	-0.536	0.000
256	A	256	LEU	0	-0.021	-0.015	2.310	0.513	1.519	2.239	-0.940	-2.305	-0.001
257	A	257	LYS	1	0.929	0.975	4.048	1.447	1.575	-0.001	-0.011	-0.116	0.000
258	A	258	ASP	-1	-0.851	-0.937	6.017	0.818	0.818	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.008	-0.003	6.905	0.450	0.450	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.029	-0.013	6.673	-0.164	-0.164	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.913	0.969	2.777	-4.250	-3.639	0.566	-0.304	-0.873	0.001
262	A	262	ILE	0	0.035	0.026	6.560	0.266	0.266	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.001	0.003	9.905	-0.084	-0.084	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.015	0.012	11.258	-0.064	-0.064	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.015	0.011	14.847	0.007	0.007	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.011	0.001	17.512	-0.027	-0.027	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.057	-0.026	20.444	0.006	0.006	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.061	-0.048	22.837	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.848	0.926	26.814	-0.119	-0.119	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.013	-0.020	28.533	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.967	1.001	33.039	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.047	-0.028	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.030	0.007	33.034	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.815	-0.897	28.015	0.153	0.153	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.024	-0.044	26.223	0.010	0.010	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.937	0.987	18.424	-0.339	-0.339	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.063	-0.034	21.156	0.004	0.004	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.116	0.061	24.683	-0.010	-0.010	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.973	0.972	26.120	-0.158	-0.158	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.834	-0.893	28.327	0.149	0.149	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.056	0.036	30.252	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.067	-0.045	32.439	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.829	0.919	29.443	-0.147	-0.147	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.032	-0.018	30.239	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.026	0.008	35.310	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.036	-0.016	35.409	0.006	0.006	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.044	-0.016	34.014	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.923	0.966	36.056	-0.057	-0.057	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.022	-0.020	39.307	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.843	-0.890	41.820	0.058	0.058	0.000	0.000	0.000	0.000
291	A	291	GLN	0	-0.013	-0.003	43.956	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.038	-0.014	46.087	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.002	0.002	43.377	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.853	0.910	46.680	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.009	-0.005	47.404	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.012	0.002	49.350	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.045	-0.013	48.462	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.038	0.011	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.003	-0.017	50.183	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.012	-0.016	50.883	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.020	-0.001	52.828	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.999	0.982	55.558	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.892	0.942	54.163	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.042	0.021	49.072	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	PHE	0	0.002	0.000	52.542	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.032	-0.039	54.115	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.796	-0.868	51.682	0.013	0.013	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.044	0.029	48.514	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.014	0.013	51.094	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.864	0.912	50.006	-0.029	-0.029	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.075	0.038	47.321	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.034	-0.009	49.001	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.882	0.939	50.629	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.800	-0.887	48.711	0.034	0.034	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.028	-0.010	44.050	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.031	0.025	45.964	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.013	-0.006	50.443	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.041	0.043	49.668	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.943	0.959	50.194	-0.032	-0.032	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.063	0.037	48.484	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.053	-0.041	46.632	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	VAL	0	0.003	-0.014	40.113	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	PHE	0	0.052	0.021	42.099	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.021	-0.021	43.520	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.915	0.955	42.061	-0.057	-0.057	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.004	0.014	39.126	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.036	0.010	40.124	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.024	0.009	42.506	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.852	-0.929	38.233	0.078	0.078	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.049	-0.021	35.489	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.041	0.031	38.952	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.051	-0.014	40.509	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.009	0.004	44.363	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.849	0.921	47.850	-0.034	-0.034	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.002	0.001	46.541	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.893	-0.947	49.220	0.030	0.030	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.002	-0.003	48.187	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.015	0.025	53.054	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.892	0.919	55.541	-0.022	-0.022	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.740	-0.832	58.645	0.015	0.015	0.000	0.000	0.000	0.000
341	A	341	SER	0	0.015	0.005	61.132	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.834	0.925	64.513	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.050	-0.065	62.079	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.901	0.956	63.252	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.014	0.015	58.997	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.063	0.028	54.451	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.067	-0.024	54.509	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.000	-0.001	54.684	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.046	-0.022	54.705	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.047	-0.039	48.483	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.050	0.025	54.244	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.022	-0.021	51.285	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.969	-0.972	51.142	0.000	0.000	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.926	-0.964	52.607	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.060	-0.039	47.850	0.000	0.000	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.038	0.026	51.154	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.029	0.003	52.415	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.925	0.978	55.295	-0.010	-0.010	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.090	0.030	58.393	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	THR	0	-0.041	-0.028	59.295	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.809	-0.903	60.556	0.013	0.013	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.029	0.011	56.487	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.028	0.004	54.863	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.035	-0.011	56.214	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.028	-0.019	57.715	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.090	-0.025	52.694	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.851	-0.909	53.792	0.019	0.019	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.859	-0.927	50.559	0.028	0.028	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.028	-0.009	45.739	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.013	-0.013	47.766	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	MET	0	-0.033	-0.001	42.251	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.019	0.007	46.213	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.005	-0.006	45.132	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	VAL	0	-0.010	0.003	45.551	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.014	0.010	45.281	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.007	0.021	41.903	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.760	-0.852	45.402	0.013	0.013	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.955	0.976	43.578	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	379	TYR	0	0.024	0.006	35.580	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.023	-0.002	41.010	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.024	-0.008	40.363	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ASN	0	0.053	0.013	40.572	0.000	0.000	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.037	0.012	39.885	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.762	-0.888	41.744	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.020	-0.014	43.844	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.022	0.018	44.470	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.042	-0.037	41.824	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.892	0.962	45.298	0.003	0.003	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.034	-0.022	47.673	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	PHE	0	-0.061	-0.022	47.951	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	PRO	0	-0.005	-0.011	50.035	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.879	-0.943	48.960	0.012	0.012	0.000	0.000	0.000	0.000
393	A	393	ASN	0	-0.084	-0.043	48.956	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.049	-0.016	48.963	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	ILE	0	0.032	0.016	42.585	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.006	0.005	43.399	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	GLN	0	0.024	0.017	39.586	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.009	0.013	40.708	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.045	-0.020	40.249	0.003	0.003	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.065	-0.021	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.875	0.923	42.190	-0.011	-0.011	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.786	-0.910	41.087	0.019	0.019	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.855	0.922	35.159	-0.028	-0.028	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.028	-0.016	41.099	0.003	0.003	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.897	-0.956	44.145	0.021	0.021	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.852	-0.914	41.195	0.032	0.032	0.000	0.000	0.000	0.000
407	A	407	ILE	0	-0.087	-0.031	41.859	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.933	0.960	36.469	-0.035	-0.035	0.000	0.000	0.000	0.000
409	A	409	PRO	0	0.050	0.015	36.885	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	PHE	0	0.035	0.010	32.168	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	ILE	0	0.006	0.018	34.377	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.034	0.027	35.990	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.830	0.916	34.790	-0.081	-0.081	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.035	-0.036	32.851	0.003	0.003	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.058	-0.037	34.685	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	VAL	0	0.021	0.009	37.839	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.033	0.004	31.355	0.003	0.003	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.821	0.908	35.250	-0.033	-0.033	0.000	0.000	0.000	0.000
419	A	419	MET	0	-0.018	-0.012	36.231	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.024	0.011	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.029	-0.033	32.907	0.005	0.005	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.032	-0.035	35.810	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	ILE	0	-0.022	0.003	39.203	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	PRO	0	0.046	0.027	40.133	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.828	-0.909	40.796	0.040	0.040	0.000	0.000	0.000	0.000
426	A	426	CYS	0	-0.141	-0.053	38.965	0.003	0.003	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.843	0.891	33.343	-0.066	-0.066	0.000	0.000	0.000	0.000
428	A	428	PRO	0	-0.003	-0.007	32.410	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	PHE	0	-0.031	-0.040	27.836	0.007	0.007	0.000	0.000	0.000	0.000
430	A	430	ILE	0	0.040	0.046	30.399	-0.005	-0.005	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.021	-0.017	23.681	0.011	0.011	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.946	0.967	25.506	-0.165	-0.165	0.000	0.000	0.000	0.000
433	A	433	LYS	1	0.843	0.908	18.706	-0.285	-0.285	0.000	0.000	0.000	0.000
434	A	434	MET	0	-0.003	0.002	25.155	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.852	-0.922	27.276	0.103	0.103	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.811	-0.885	28.320	0.111	0.111	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.754	0.854	25.161	-0.128	-0.128	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.888	-0.943	30.091	0.055	0.055	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.953	1.011	30.690	-0.070	-0.070	0.000	0.000	0.000	0.000
440	A	440	ASN	0	0.003	-0.010	28.722	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.042	0.037	31.751	0.002	0.002	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.041	-0.029	26.295	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.038	0.013	29.666	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.054	-0.016	28.594	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	ILE	0	-0.005	-0.015	28.946	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.844	-0.924	29.225	-0.032	-0.032	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.015	-0.006	31.040	0.003	0.003	0.000	0.000	0.000	0.000
448	A	448	SER	0	-0.020	-0.001	31.877	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.020	0.010	33.539	0.006	0.006	0.000	0.000	0.000	0.000
450	A	450	ASP	-1	-0.915	-0.972	35.374	-0.059	-0.059	0.000	0.000	0.000	0.000
451	A	451	THR	0	-0.029	-0.001	35.995	0.003	0.003	0.000	0.000	0.000	0.000
452	A	452	TYR	0	-0.058	-0.025	38.287	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.027	0.023	41.375	0.003	0.003	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.943	0.958	41.047	0.044	0.044	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.817	0.890	41.286	0.032	0.032	0.000	0.000	0.000	0.000
456	A	456	THR	0	0.030	0.002	37.511	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	457	ASN	0	-0.044	-0.014	36.428	0.006	0.006	0.000	0.000	0.000	0.000
458	A	458	LEU	0	0.045	0.030	35.413	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	459	CYS	0	-0.071	-0.045	34.171	0.004	0.004	0.000	0.000	0.000	0.000
460	A	460	ILE	0	-0.001	0.011	33.502	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	461	ALA	0	0.013	0.001	31.863	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	ALA	0	0.037	0.033	32.185	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	VAL	0	-0.036	-0.020	29.586	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.627	-0.785	32.282	0.056	0.056	0.000	0.000	0.000	0.000
465	A	465	ASN	0	-0.034	-0.031	29.717	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	466	THR	0	-0.049	-0.046	29.741	0.010	0.010	0.000	0.000	0.000	0.000
467	A	467	GLY	0	-0.029	-0.010	30.658	0.003	0.003	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.846	-0.890	31.336	0.050	0.050	0.000	0.000	0.000	0.000
469	A	469	ILE	0	-0.076	-0.051	33.556	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.002	0.008	35.413	-0.001	-0.001	0.000	0.000	0.000	0.000
471	A	471	TYR	0	-0.025	-0.039	36.839	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	472	ILE	0	-0.043	-0.018	35.784	0.001	0.001	0.000	0.000	0.000	0.000
473	A	473	GLY	0	0.028	0.036	37.440	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.845	0.934	37.699	0.007	0.007	0.000	0.000	0.000	0.000
475	A	475	HIS	1	0.839	0.899	39.542	0.010	0.010	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.871	0.915	40.184	0.012	0.012	0.000	0.000	0.000	0.000
477	A	477	ASN	0	-0.052	-0.029	41.621	0.002	0.002	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.070	0.049	40.752	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	GLU	-1	-0.797	-0.883	42.877	-0.031	-0.031	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.046	-0.018	38.814	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	ASN	0	0.010	-0.014	42.174	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.798	-0.892	37.494	-0.043	-0.043	0.000	0.000	0.000	0.000
483	A	483	LYS	1	0.924	0.948	40.656	0.024	0.024	0.000	0.000	0.000	0.000
484	A	484	MET	0	-0.005	-0.009	43.277	0.003	0.003	0.000	0.000	0.000	0.000
485	A	485	ASN	0	-0.029	-0.037	39.017	0.004	0.004	0.000	0.000	0.000	0.000
486	A	486	LEU	0	0.030	0.014	36.435	0.003	0.003	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.796	-0.861	39.845	-0.016	-0.016	0.000	0.000	0.000	0.000
488	A	488	ILE	0	-0.027	-0.023	41.315	0.003	0.003	0.000	0.000	0.000	0.000
489	A	489	LEU	0	-0.030	-0.010	34.393	0.003	0.003	0.000	0.000	0.000	0.000
490	A	490	GLU	-1	-0.820	-0.896	38.679	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.799	0.889	40.253	0.015	0.015	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.775	-0.857	38.992	0.001	0.001	0.000	0.000	0.000	0.000
493	A	493	TYR	0	-0.052	-0.039	34.291	0.004	0.004	0.000	0.000	0.000	0.000
494	A	494	ILE	0	0.073	0.027	38.230	0.003	0.003	0.000	0.000	0.000	0.000
495	A	495	LYS	1	0.808	0.903	41.350	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	ALA	0	-0.027	-0.021	36.804	0.003	0.003	0.000	0.000	0.000	0.000
497	A	497	PHE	0	0.012	-0.003	37.079	0.004	0.004	0.000	0.000	0.000	0.000
498	A	498	GLU	-1	-0.821	-0.901	39.376	0.016	0.016	0.000	0.000	0.000	0.000
499	A	499	LYS	1	0.765	0.874	40.175	-0.016	-0.016	0.000	0.000	0.000	0.000
500	A	500	TYR	0	-0.019	-0.021	35.187	0.001	0.001	0.000	0.000	0.000	0.000
501	A	501	ILE	0	0.040	0.035	39.532	0.003	0.003	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.874	-0.910	42.521	0.021	0.021	0.000	0.000	0.000	0.000
503	A	503	LYS	1	0.771	0.883	37.594	-0.045	-0.045	0.000	0.000	0.000	0.000
504	A	504	PHE	0	-0.043	-0.044	36.809	0.003	0.003	0.000	0.000	0.000	0.000
505	A	505	ASN	0	-0.072	-0.030	41.828	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	VAL	0	-0.014	-0.009	39.976	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	SER	0	0.052	0.012	39.780	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	PRO	0	-0.054	-0.006	34.840	0.003	0.003	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.839	-0.912	34.149	0.032	0.032	0.000	0.000	0.000	0.000
510	A	510	ASN	0	-0.047	-0.037	30.116	-0.006	-0.006	0.000	0.000	0.000	0.000
511	A	511	VAL	0	0.030	0.012	31.636	0.003	0.003	0.000	0.000	0.000	0.000
512	A	512	PHE	0	-0.031	-0.022	23.981	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	513	ILE	0	0.028	0.024	28.116	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	LEU	0	-0.027	-0.023	23.574	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	515	ARG	1	0.826	0.901	25.405	0.048	0.048	0.000	0.000	0.000	0.000
516	A	516	ASP	-1	-0.807	-0.875	24.699	-0.049	-0.049	0.000	0.000	0.000	0.000
517	A	517	GLY	0	-0.054	-0.028	23.777	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	518	ARG	1	0.905	0.942	24.275	0.122	0.122	0.000	0.000	0.000	0.000
519	A	519	PHE	0	0.056	0.007	25.751	0.004	0.004	0.000	0.000	0.000	0.000
520	A	520	ILE	0	-0.134	-0.069	28.652	-0.011	-0.011	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.728	-0.839	31.366	-0.052	-0.052	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.894	-0.955	33.648	-0.046	-0.046	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.002	-0.011	29.934	0.004	0.004	0.000	0.000	0.000	0.000
524	A	524	GLU	-1	-0.862	-0.933	33.485	-0.036	-0.036	0.000	0.000	0.000	0.000
525	A	525	ILE	0	-0.036	-0.011	35.954	0.005	0.005	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.038	-0.028	33.011	0.003	0.003	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.841	0.925	32.348	0.031	0.031	0.000	0.000	0.000	0.000
528	A	528	ASN	0	-0.013	0.005	34.719	0.004	0.004	0.000	0.000	0.000	0.000
529	A	529	PHE	0	0.031	0.015	37.004	0.003	0.003	0.000	0.000	0.000	0.000
530	A	530	ILE	0	-0.042	-0.010	32.520	0.003	0.003	0.000	0.000	0.000	0.000
531	A	531	SER	0	-0.016	0.017	36.378	0.005	0.005	0.000	0.000	0.000	0.000
532	A	532	TYR	0	-0.042	-0.077	38.103	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	ASN	0	-0.041	-0.011	40.997	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	534	ASP	-1	-0.978	-0.961	39.820	0.007	0.007	0.000	0.000	0.000	0.000
535	A	535	THR	0	-0.001	0.004	35.993	0.003	0.003	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.850	0.914	32.134	-0.038	-0.038	0.000	0.000	0.000	0.000
537	A	537	TYR	0	0.030	0.003	30.332	0.003	0.003	0.000	0.000	0.000	0.000
538	A	538	THR	0	-0.040	-0.028	25.180	0.000	0.000	0.000	0.000	0.000	0.000
539	A	539	LEU	0	-0.026	0.004	26.706	0.001	0.001	0.000	0.000	0.000	0.000
540	A	540	VAL	0	0.015	-0.001	21.283	-0.006	-0.006	0.000	0.000	0.000	0.000
541	A	541	GLU	-1	-0.788	-0.886	21.936	-0.096	-0.096	0.000	0.000	0.000	0.000
542	A	542	VAL	0	0.011	0.003	19.676	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	543	ASN	0	-0.015	-0.008	17.972	0.010	0.010	0.000	0.000	0.000	0.000
544	A	544	LYS	1	0.817	0.887	17.842	0.034	0.034	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.082	-0.055	18.459	0.006	0.006	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.015	-0.019	13.161	-0.043	-0.043	0.000	0.000	0.000	0.000
547	A	547	ASN	0	-0.065	-0.047	14.992	0.059	0.059	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.051	0.044	9.025	-0.053	-0.053	0.000	0.000	0.000	0.000
549	A	549	ASN	0	-0.029	-0.023	8.824	0.145	0.145	0.000	0.000	0.000	0.000
550	A	550	SER	0	0.007	-0.019	4.282	-0.007	0.014	-0.001	-0.003	-0.016	0.000
551	A	551	TYR	0	-0.005	0.001	5.588	0.290	0.290	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.847	-0.912	2.611	-4.928	-2.223	1.236	-2.071	-1.871	-0.022
553	A	553	ASP	-1	-0.829	-0.908	5.822	0.309	0.309	0.000	0.000	0.000	0.000
554	A	554	LEU	0	-0.037	-0.028	3.028	0.172	0.519	0.051	-0.085	-0.313	0.000
555	A	555	LYS	1	0.819	0.898	6.889	-0.302	-0.302	0.000	0.000	0.000	0.000
556	A	556	GLU	-1	-0.858	-0.922	10.649	0.425	0.425	0.000	0.000	0.000	0.000
557	A	557	TRP	0	-0.031	-0.008	7.336	0.290	0.290	0.000	0.000	0.000	0.000
558	A	558	ILE	0	-0.003	-0.015	9.511	-0.154	-0.154	0.000	0.000	0.000	0.000
559	A	559	ILE	0	-0.022	-0.022	4.565	0.099	0.168	-0.001	-0.004	-0.064	0.000
560	A	560	LYS	1	0.812	0.921	7.950	-0.104	-0.104	0.000	0.000	0.000	0.000
561	A	561	LEU	0	-0.065	-0.035	8.875	-0.147	-0.147	0.000	0.000	0.000	0.000
562	A	562	ASP	-1	-0.794	-0.907	10.896	-0.295	-0.295	0.000	0.000	0.000	0.000
563	A	563	GLU	-1	-0.832	-0.899	13.992	0.001	0.001	0.000	0.000	0.000	0.000
564	A	564	ASN	0	0.005	-0.008	16.713	0.035	0.035	0.000	0.000	0.000	0.000
565	A	565	THR	0	-0.054	-0.031	14.735	0.016	0.016	0.000	0.000	0.000	0.000
566	A	566	TYR	0	0.035	-0.002	12.036	-0.014	-0.014	0.000	0.000	0.000	0.000
567	A	567	ILE	0	-0.025	-0.008	9.998	-0.033	-0.033	0.000	0.000	0.000	0.000
568	A	568	TYR	0	-0.008	-0.005	10.518	0.082	0.082	0.000	0.000	0.000	0.000
569	A	569	TYR	0	0.009	-0.014	8.120	-0.106	-0.106	0.000	0.000	0.000	0.000
570	A	570	PRO	0	-0.005	0.021	11.825	0.079	0.079	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.855	0.927	14.643	-0.243	-0.243	0.000	0.000	0.000	0.000
572	A	572	THR	0	-0.062	-0.046	15.930	-0.050	-0.050	0.000	0.000	0.000	0.000
573	A	573	PHE	0	0.041	0.026	16.644	0.017	0.017	0.000	0.000	0.000	0.000
574	A	574	LEU	0	-0.027	-0.008	18.524	-0.014	-0.014	0.000	0.000	0.000	0.000
575	A	575	ASN	0	0.028	0.008	15.774	0.023	0.023	0.000	0.000	0.000	0.000
576	A	576	GLN	0	0.011	0.010	7.568	0.172	0.172	0.000	0.000	0.000	0.000
577	A	577	LYS	1	0.889	0.943	12.879	0.014	0.014	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.053	0.022	12.359	0.046	0.046	0.000	0.000	0.000	0.000
579	A	579	VAL	0	-0.076	-0.038	13.033	-0.019	-0.019	0.000	0.000	0.000	0.000
580	A	580	GLU	-1	-0.818	-0.887	14.235	-0.233	-0.233	0.000	0.000	0.000	0.000
581	A	581	VAL	0	0.000	-0.005	15.568	0.018	0.018	0.000	0.000	0.000	0.000
582	A	582	LYS	1	0.898	0.951	16.661	0.104	0.104	0.000	0.000	0.000	0.000
583	A	583	ILE	0	0.011	0.014	19.171	0.009	0.009	0.000	0.000	0.000	0.000
584	A	584	LEU	0	-0.074	-0.035	21.550	-0.013	-0.013	0.000	0.000	0.000	0.000
585	A	585	GLU	-1	-0.780	-0.893	24.421	-0.033	-0.033	0.000	0.000	0.000	0.000
586	A	586	ASN	0	-0.012	-0.009	24.723	0.009	0.009	0.000	0.000	0.000	0.000
587	A	587	ASN	0	-0.005	0.020	26.984	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	THR	0	0.006	0.002	26.921	0.007	0.007	0.000	0.000	0.000	0.000
589	A	589	ASP	-1	-0.865	-0.924	28.562	0.038	0.038	0.000	0.000	0.000	0.000
590	A	590	TYR	0	-0.045	-0.010	24.243	0.007	0.007	0.000	0.000	0.000	0.000
591	A	591	THR	0	0.018	-0.011	20.033	-0.008	-0.008	0.000	0.000	0.000	0.000
592	A	592	ILE	0	0.035	0.012	17.513	0.006	0.006	0.000	0.000	0.000	0.000
593	A	593	GLU	-1	-0.797	-0.900	15.607	0.087	0.087	0.000	0.000	0.000	0.000
594	A	594	GLU	-1	-0.841	-0.916	17.698	0.131	0.131	0.000	0.000	0.000	0.000
595	A	595	ILE	0	-0.015	-0.005	20.690	0.006	0.006	0.000	0.000	0.000	0.000
596	A	596	ILE	0	-0.036	-0.024	14.651	0.001	0.001	0.000	0.000	0.000	0.000
597	A	597	GLU	-1	-0.845	-0.913	17.547	0.257	0.257	0.000	0.000	0.000	0.000
598	A	598	GLN	0	0.037	0.018	18.414	-0.002	-0.002	0.000	0.000	0.000	0.000
599	A	599	ILE	0	0.004	0.008	19.534	-0.006	-0.006	0.000	0.000	0.000	0.000
600	A	600	TYR	0	0.032	0.006	15.480	-0.006	-0.006	0.000	0.000	0.000	0.000
601	A	601	LEU	0	-0.003	0.006	18.687	0.004	0.004	0.000	0.000	0.000	0.000
602	A	602	LEU	0	0.039	0.035	21.493	-0.007	-0.007	0.000	0.000	0.000	0.000
603	A	603	THR	0	-0.144	-0.069	18.866	-0.007	-0.007	0.000	0.000	0.000	0.000
604	A	604	ARG	1	0.774	0.860	17.331	-0.212	-0.212	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.020	0.017	23.567	0.002	0.002	0.000	0.000	0.000	0.000
606	A	606	ALA	0	0.041	0.026	26.648	-0.007	-0.007	0.000	0.000	0.000	0.000
607	A	607	HIS	0	-0.037	-0.013	24.185	0.017	0.017	0.000	0.000	0.000	0.000
608	A	608	SER	0	0.031	0.031	28.165	-0.007	-0.007	0.000	0.000	0.000	0.000
609	A	609	THR	0	-0.030	-0.029	28.848	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	610	PRO	0	0.036	0.028	28.053	0.004	0.004	0.000	0.000	0.000	0.000
611	A	611	TYR	0	-0.047	-0.027	26.430	0.014	0.014	0.000	0.000	0.000	0.000
612	A	612	THR	0	-0.062	-0.018	23.715	0.000	0.000	0.000	0.000	0.000	0.000
613	A	613	ASN	0	0.019	0.010	19.042	0.021	0.021	0.000	0.000	0.000	0.000
614	A	614	TYR	0	0.021	0.012	22.240	-0.010	-0.010	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.934	0.964	18.760	-0.024	-0.024	0.000	0.000	0.000	0.000
616	A	616	LEU	0	0.053	0.037	19.058	0.001	0.001	0.000	0.000	0.000	0.000
617	A	617	PRO	0	0.068	0.035	20.809	0.010	0.010	0.000	0.000	0.000	0.000
618	A	618	TYR	0	0.054	0.019	23.291	-0.012	-0.012	0.000	0.000	0.000	0.000
619	A	619	PRO	0	0.087	0.039	26.415	-0.006	-0.006	0.000	0.000	0.000	0.000
620	A	620	LEU	0	0.044	0.014	23.687	-0.006	-0.006	0.000	0.000	0.000	0.000
621	A	621	HIS	0	-0.107	-0.039	25.468	-0.009	-0.009	0.000	0.000	0.000	0.000
622	A	622	ILE	0	0.008	0.001	27.077	-0.005	-0.005	0.000	0.000	0.000	0.000
623	A	623	ALA	0	0.012	0.018	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
624	A	624	ASN	0	-0.042	-0.052	26.351	-0.005	-0.005	0.000	0.000	0.000	0.000
625	A	625	LYS	1	0.830	0.921	29.674	-0.017	-0.017	0.000	0.000	0.000	0.000
626	A	626	VAL	0	0.013	0.000	31.801	-0.002	-0.002	0.000	0.000	0.000	0.000
627	A	627	ALA	0	0.010	0.005	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
628	A	628	LEU	0	-0.075	-0.021	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
629	A	629	THR	0	0.010	-0.006	34.506	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	630	ASP	-1	-0.829	-0.902	37.889	-0.010	-0.010	0.000	0.000	0.000	0.000
631	A	631	TYR	0	0.009	-0.008	41.231	0.001	0.001	0.000	0.000	0.000	0.000
632	A	632	GLU	-1	-0.831	-0.883	35.589	0.005	0.005	0.000	0.000	0.000	0.000
633	A	633	TRP	0	0.021	0.010	35.658	0.005	0.005	0.000	0.000	0.000	0.000
634	A	634	LYS	1	0.961	0.981	36.573	-0.006	-0.006	0.000	0.000	0.000	0.000
635	A	635	LEU	0	-0.026	-0.001	37.648	0.003	0.003	0.000	0.000	0.000	0.000
636	A	636	TYR	0	-0.116	-0.102	32.828	0.005	0.005	0.000	0.000	0.000	0.000
637	A	637	ILE	0	-0.036	-0.009	31.766	0.005	0.005	0.000	0.000	0.000	0.000
638	A	638	PRO	0	-0.010	0.015	34.535	-0.003	-0.003	0.000	0.000	0.000	0.000
639	A	639	TYR	0	0.062	0.032	37.717	0.001	0.001	0.000	0.000	0.000	0.000

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Support

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