FMO DATABASE

FMODB ID: 2JK2R

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	639
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15602980.040631
FMO2-HF: Nuclear repulsion	15342908.68879
FMO2-HF: Total energy	-260071.351841
FMO2-MP2: Total energy	-260850.472427

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.
-5.278	1.576	2.916	-3.637	-6.134	-0.01

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 : -0.007 / q_NPA : -0.010

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	0.004	0.004	3.805	-0.885	0.571	-0.014	-0.647	-0.795	0.003
4	A	4	ASN	0	-0.021	-0.003	6.289	0.175	0.175	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.037	-0.030	9.274	0.147	0.147	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.057	0.029	11.346	-0.042	-0.042	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.936	0.961	14.117	0.166	0.166	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.051	0.018	15.985	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.956	-0.971	19.748	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.012	0.006	21.838	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.061	0.020	25.433	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.960	22.091	0.098	0.098	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.913	0.957	27.885	0.044	0.044	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.057	-0.015	29.853	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.976	1.007	33.166	0.033	0.033	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.800	0.859	36.484	0.038	0.038	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.003	-0.001	39.173	0.002	0.002	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.041	-0.078	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.030	-0.023	42.510	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.008	-0.007	47.649	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.009	-0.015	51.136	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.030	0.023	53.062	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.910	-0.941	56.158	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.107	-0.042	51.323	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.862	-0.923	53.007	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.076	0.036	49.747	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.914	0.950	46.181	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.042	-0.019	47.007	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.077	0.023	47.850	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.056	0.030	43.697	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.924	0.985	42.904	0.024	0.024	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.003	-0.022	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.043	0.034	42.704	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.037	-0.039	39.147	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.886	0.945	38.814	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.019	-0.003	39.702	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.002	0.009	37.598	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.005	0.009	33.862	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.010	-0.009	31.695	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.867	0.931	35.355	0.042	0.042	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.085	0.039	37.386	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.098	-0.039	40.176	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.838	-0.929	41.979	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.023	0.002	45.743	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.020	-0.008	48.319	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.848	-0.917	51.341	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.045	-0.014	48.056	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.019	-0.013	44.429	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.008	0.005	38.951	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.053	-0.031	36.811	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.852	-0.901	35.112	-0.045	-0.045	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.009	-0.019	33.383	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.028	-0.003	29.094	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.894	-0.936	31.170	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.039	-0.026	28.542	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.904	-0.948	31.961	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.028	-0.030	33.300	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	GLN	0	0.001	0.004	35.544	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.027	-0.012	38.311	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.024	0.012	40.265	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.045	-0.004	42.337	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LYS	1	1.035	1.006	44.962	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.022	-0.010	45.903	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.083	0.042	44.163	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.002	-0.007	46.903	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.038	-0.015	48.124	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	TYR	0	0.017	0.010	49.248	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.820	0.919	44.151	0.022	0.022	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.013	-0.005	47.834	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.958	-0.985	47.674	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.939	0.987	45.843	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.835	-0.930	42.253	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.809	-0.847	40.720	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.003	-0.014	35.708	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.006	0.006	34.408	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.954	0.967	32.139	0.042	0.042	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.823	-0.876	25.878	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.950	-0.981	29.481	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.881	-0.933	30.576	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.846	-0.928	31.818	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.978	1.005	23.967	0.107	0.107	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.933	0.956	27.788	0.078	0.078	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.013	0.026	29.285	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.065	0.050	23.973	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.013	0.007	24.032	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.925	0.957	26.331	0.054	0.054	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.050	-0.045	29.183	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.064	0.034	22.792	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.009	-0.008	21.802	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.776	0.899	26.339	0.053	0.053	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.046	0.030	27.130	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.037	0.015	22.484	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.908	0.953	26.070	0.057	0.057	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.816	0.896	28.163	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.006	0.021	26.342	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.014	0.013	21.573	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.070	-0.039	27.727	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.812	-0.882	31.277	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.124	-0.069	28.610	0.007	0.007	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.882	-0.937	30.276	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.032	-0.005	24.105	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.042	0.016	29.271	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.002	0.005	27.189	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.998	1.025	26.742	0.060	0.060	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.966	0.981	27.066	0.049	0.049	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.045	-0.032	24.747	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.015	-0.011	22.851	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.013	0.006	22.121	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.065	0.024	22.893	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.026	-0.012	24.118	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.055	0.033	25.122	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.029	-0.027	26.984	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.018	0.021	27.859	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.924	-0.949	24.000	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.029	-0.018	26.486	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.006	-0.002	24.899	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.055	0.024	30.238	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.104	-0.047	28.467	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.839	-0.923	31.093	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.139	-0.070	32.688	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.044	-0.054	34.329	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.835	-0.906	35.236	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.071	-0.031	37.345	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.047	-0.023	31.546	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.063	0.035	31.717	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.019	-0.011	26.529	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.003	-0.005	27.079	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.025	0.024	19.841	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.065	-0.006	21.846	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.041	0.010	16.864	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.877	0.954	18.440	0.131	0.131	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.014	0.028	17.745	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.829	0.907	17.362	0.144	0.144	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.040	0.031	17.863	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	HIS	0	0.043	0.084	15.439	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.037	-0.023	17.516	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.044	0.027	12.132	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.031	0.002	14.831	0.008	0.008	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.015	0.009	17.097	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.893	-0.917	17.024	-0.118	-0.118	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.108	-0.117	18.081	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.001	-0.006	13.041	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.002	-0.014	15.764	0.021	0.021	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.003	-0.064	13.484	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.018	-0.006	13.622	0.049	0.049	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.047	-0.019	13.033	-0.026	-0.026	0.000	0.000	0.000	0.000
147	A	147	PRO	0	-0.012	0.003	13.495	0.028	0.028	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.856	0.908	16.249	0.092	0.092	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.045	0.018	18.999	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.090	-0.086	22.598	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.025	0.022	24.520	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.016	-0.012	28.941	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.010	0.003	32.270	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.943	0.969	35.843	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.851	-0.916	36.945	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.031	0.011	39.491	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.006	-0.011	40.785	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.039	-0.034	41.842	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.929	-0.950	44.262	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.048	-0.002	40.178	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.013	-0.004	42.467	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.033	-0.001	36.554	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.913	0.965	39.792	0.013	0.013	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.016	-0.019	35.075	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.061	0.031	36.539	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.044	-0.027	34.053	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.022	0.029	35.700	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.072	-0.067	31.240	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.027	0.034	34.540	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.054	0.032	34.582	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.917	0.969	34.799	0.023	0.023	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.100	-0.053	35.545	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.039	0.017	31.942	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.882	0.923	31.553	0.035	0.035	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.004	-0.011	32.325	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.010	-0.005	34.411	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.022	0.023	37.631	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.001	-0.010	39.030	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.018	0.010	41.236	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.037	0.001	44.760	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.031	-0.023	46.620	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.023	-0.003	47.471	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.852	-0.928	51.088	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.019	-0.003	50.834	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.019	0.025	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.037	-0.026	42.584	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.951	0.975	46.510	0.016	0.016	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.033	-0.020	41.622	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.881	-0.947	41.192	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.032	-0.021	41.028	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.016	-0.022	40.191	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.106	-0.067	40.839	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.034	0.013	43.592	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.046	0.051	45.345	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.029	0.020	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.032	-0.023	46.022	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.901	-0.948	47.049	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.050	-0.030	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.020	0.016	47.228	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.034	-0.025	44.789	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.002	-0.023	44.045	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.748	-0.873	43.136	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.070	-0.036	40.059	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.045	-0.026	38.499	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.071	0.054	34.529	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.005	0.014	36.145	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.030	-0.019	29.037	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.004	-0.002	30.970	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.055	-0.039	28.043	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.027	-0.009	24.023	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.989	0.998	27.347	0.033	0.033	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.804	-0.899	30.600	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.037	0.042	29.247	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.977	-0.995	28.826	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.853	0.946	32.148	0.019	0.019	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.045	-0.051	34.869	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.025	0.026	34.888	0.001	0.001	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.061	0.030	30.394	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.012	-0.022	28.506	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.958	0.985	27.358	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.707	-0.846	26.847	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.040	-0.014	24.926	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.022	-0.028	23.042	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.910	-0.962	21.912	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.026	-0.002	21.648	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.029	-0.034	18.159	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.888	0.978	17.501	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.043	-0.045	16.137	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	1.022	1.025	17.737	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.030	0.028	14.225	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.007	0.000	9.676	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.894	-0.955	13.640	0.023	0.023	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.030	0.019	16.345	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.040	-0.001	10.993	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.958	0.990	13.307	-0.170	-0.170	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.864	0.922	14.349	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.006	0.013	13.550	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.026	0.007	15.466	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.966	0.983	18.368	-0.015	-0.015	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.018	-0.015	20.802	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.027	-0.011	18.693	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.081	0.054	21.931	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.007	0.004	23.248	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.042	-0.035	20.152	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.007	-0.012	22.106	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.905	0.972	23.125	0.033	0.033	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.005	-0.005	21.808	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.029	-0.067	17.707	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.092	0.063	17.167	0.018	0.018	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.045	-0.026	15.955	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.040	-0.027	14.855	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.957	-0.960	12.878	0.042	0.042	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.028	-0.025	8.275	-0.142	-0.142	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.022	0.020	6.457	0.080	0.080	0.000	0.000	0.000	0.000
255	A	255	GLN	0	0.001	-0.002	3.064	-0.471	0.176	0.052	-0.199	-0.500	0.000
256	A	256	LEU	0	-0.023	-0.010	2.387	-0.753	0.535	1.546	-0.801	-2.033	0.000
257	A	257	LYS	1	0.935	0.972	4.015	1.284	1.444	-0.001	-0.018	-0.141	0.000
258	A	258	ASP	-1	-0.851	-0.939	5.987	-0.405	-0.405	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.011	-0.003	6.889	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.039	-0.016	6.564	0.078	0.078	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.923	0.970	2.647	-1.276	-0.720	0.794	-0.375	-0.975	0.002
262	A	262	ILE	0	0.036	0.024	6.579	0.031	0.031	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.008	0.007	9.940	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.029	0.020	11.236	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.019	0.005	14.817	0.013	0.013	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.001	-0.010	17.493	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.051	-0.024	20.417	0.005	0.005	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.083	-0.080	23.029	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.952	0.983	26.788	0.024	0.024	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.025	-0.020	28.639	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.967	1.007	33.017	0.011	0.011	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.036	-0.032	36.193	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.026	0.000	33.021	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.884	-0.942	27.849	-0.021	-0.021	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.027	-0.051	26.217	0.002	0.002	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.949	0.995	18.714	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.073	-0.047	21.665	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.111	0.062	24.666	0.001	0.001	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.962	0.962	25.993	0.005	0.005	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.823	-0.888	28.235	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.030	0.023	30.237	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.069	-0.043	32.417	0.000	0.000	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.878	0.956	30.134	0.003	0.003	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.037	-0.012	30.602	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.025	0.028	35.297	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.012	-0.013	35.464	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.046	-0.018	34.010	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.968	0.991	36.027	0.021	0.021	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.016	-0.011	39.273	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.890	-0.937	41.820	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	291	GLN	0	0.003	0.008	44.052	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.053	-0.019	46.119	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.001	0.003	43.479	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.921	0.963	46.708	0.014	0.014	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.008	-0.003	47.421	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.000	0.007	49.372	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.047	-0.011	48.487	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.034	0.009	50.023	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	PHE	0	-0.004	-0.019	50.198	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.013	-0.009	50.881	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.015	-0.007	52.838	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.994	0.981	55.575	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.968	0.999	55.468	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	GLN	0	0.070	0.029	49.115	0.000	0.000	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.013	-0.004	52.566	0.000	0.000	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.039	-0.043	54.144	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.905	-0.950	51.640	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.041	0.025	48.501	0.000	0.000	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.001	0.011	51.127	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.899	0.932	50.701	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.074	0.035	47.201	0.000	0.000	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.024	-0.004	49.043	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.908	0.958	50.667	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.841	-0.914	48.609	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.017	-0.006	44.064	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.021	0.043	46.088	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.013	-0.008	50.484	0.000	0.000	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.039	0.039	49.729	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.951	0.966	50.244	0.006	0.006	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.057	0.036	48.543	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.067	-0.073	46.767	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.006	-0.018	40.227	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	PHE	0	0.052	0.021	42.149	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.017	-0.010	43.563	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.913	0.954	41.963	0.004	0.004	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.008	0.016	39.196	0.000	0.000	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.033	0.009	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.026	0.009	42.549	0.000	0.000	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.953	-0.985	38.276	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.037	-0.030	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.004	0.013	38.961	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.035	-0.006	40.582	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.003	0.007	44.400	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.931	0.959	47.855	0.011	0.011	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.003	0.006	46.631	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.966	-0.985	49.256	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.026	-0.015	48.445	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.028	0.027	53.083	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.920	0.936	55.564	0.008	0.008	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.743	-0.861	58.669	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	341	SER	0	-0.008	-0.003	61.151	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.935	0.977	64.534	0.009	0.009	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.075	-0.061	62.051	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.914	0.966	63.305	0.007	0.007	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.017	0.010	58.906	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.055	0.030	54.246	0.000	0.000	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.055	-0.021	54.531	0.000	0.000	0.000	0.000	0.000	0.000
348	A	348	PHE	0	-0.016	-0.008	54.686	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.055	-0.024	54.720	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.041	-0.034	48.617	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.041	0.029	54.248	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.014	-0.023	51.281	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.973	-0.974	51.138	-0.012	-0.012	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.926	-0.966	52.596	-0.015	-0.015	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.073	-0.043	47.587	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.036	0.020	51.147	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.040	0.004	52.440	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.924	0.978	55.293	0.010	0.010	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.098	0.031	58.255	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	THR	0	-0.070	-0.038	59.293	0.001	0.001	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.855	-0.924	60.558	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.032	0.012	56.398	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.018	0.002	54.897	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	ASN	0	-0.046	-0.018	56.218	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.017	-0.014	57.715	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.095	-0.032	52.732	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.859	-0.921	53.765	-0.014	-0.014	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.928	-0.978	50.605	-0.014	-0.014	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.024	-0.010	45.687	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.012	-0.007	47.778	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	MET	0	-0.041	-0.008	42.369	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.022	0.010	46.218	0.001	0.001	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.004	-0.006	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	374	VAL	0	-0.008	0.004	45.570	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.006	0.008	45.294	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.003	0.020	41.843	0.000	0.000	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.785	-0.876	45.417	-0.011	-0.011	0.000	0.000	0.000	0.000
378	A	378	LYS	1	1.010	1.001	43.592	0.016	0.016	0.000	0.000	0.000	0.000
379	A	379	TYR	0	0.001	-0.007	35.648	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.031	-0.009	41.014	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.025	-0.006	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	ASN	0	0.064	0.017	40.556	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.030	0.012	39.969	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.793	-0.905	41.701	-0.027	-0.027	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.031	-0.019	43.826	0.000	0.000	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.020	0.019	44.343	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.046	-0.039	41.857	0.000	0.000	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.893	0.963	45.287	0.021	0.021	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.019	-0.014	47.655	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	PHE	0	-0.069	-0.029	47.996	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.001	-0.003	50.028	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.870	-0.938	48.955	-0.019	-0.019	0.000	0.000	0.000	0.000
393	A	393	ASN	0	-0.082	-0.032	48.951	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.049	-0.020	48.967	0.001	0.001	0.000	0.000	0.000	0.000
395	A	395	ILE	0	0.031	0.016	42.605	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	LEU	0	0.002	0.002	43.462	0.001	0.001	0.000	0.000	0.000	0.000
397	A	397	GLN	0	-0.008	-0.009	39.504	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.007	0.012	40.656	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.045	-0.021	40.268	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.049	-0.020	38.432	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.933	0.970	42.208	0.011	0.011	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.814	-0.910	41.193	-0.012	-0.012	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.846	0.916	35.188	0.018	0.018	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.035	-0.024	41.130	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.906	-0.956	44.178	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.922	-0.958	41.557	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	407	ILE	0	-0.092	-0.028	41.929	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	LYS	1	1.019	1.005	35.477	0.009	0.009	0.000	0.000	0.000	0.000
409	A	409	PRO	0	0.062	0.016	37.066	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	PHE	0	0.013	0.001	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	ILE	0	0.012	0.014	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.041	0.038	36.029	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.921	0.969	34.318	0.007	0.007	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.035	-0.037	32.818	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.050	-0.030	34.720	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	416	VAL	0	0.032	0.013	37.869	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.038	0.009	31.059	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.872	0.941	35.323	0.023	0.023	0.000	0.000	0.000	0.000
419	A	419	MET	0	-0.021	-0.011	36.252	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.028	0.015	38.640	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.034	-0.033	32.364	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.052	-0.039	36.019	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	ILE	0	-0.026	0.000	39.213	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	PRO	0	0.053	0.030	40.149	0.000	0.000	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.845	-0.918	40.806	-0.020	-0.020	0.000	0.000	0.000	0.000
426	A	426	CYS	0	-0.125	-0.046	38.993	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.844	0.905	33.207	0.029	0.029	0.000	0.000	0.000	0.000
428	A	428	PRO	0	-0.005	-0.007	32.476	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	PHE	0	-0.024	-0.035	27.533	0.002	0.002	0.000	0.000	0.000	0.000
430	A	430	ILE	0	0.066	0.054	30.397	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.031	-0.020	23.677	0.002	0.002	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.976	0.982	25.411	0.025	0.025	0.000	0.000	0.000	0.000
433	A	433	LYS	1	0.888	0.951	18.920	0.058	0.058	0.000	0.000	0.000	0.000
434	A	434	MET	0	0.007	0.005	25.123	-0.005	-0.005	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.919	-0.942	27.308	-0.026	-0.026	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.833	-0.898	28.480	-0.042	-0.042	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.756	0.855	25.340	0.051	0.051	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.895	-0.943	30.113	-0.032	-0.032	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.952	1.021	30.899	0.045	0.045	0.000	0.000	0.000	0.000
440	A	440	ASN	0	0.013	0.001	28.622	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.043	0.037	31.761	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.048	-0.040	26.388	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.042	0.011	29.680	0.003	0.003	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.055	-0.019	28.551	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	445	ILE	0	-0.005	-0.017	28.902	0.005	0.005	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.840	-0.910	29.172	-0.065	-0.065	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.018	-0.003	30.988	0.005	0.005	0.000	0.000	0.000	0.000
448	A	448	SER	0	-0.033	-0.006	31.812	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	449	HIS	0	0.060	0.052	33.475	0.005	0.005	0.000	0.000	0.000	0.000
450	A	450	ASP	-1	-0.920	-0.974	35.234	-0.050	-0.050	0.000	0.000	0.000	0.000
451	A	451	THR	0	-0.037	-0.003	35.909	0.003	0.003	0.000	0.000	0.000	0.000
452	A	452	TYR	0	-0.052	-0.024	38.140	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.024	0.021	41.353	0.002	0.002	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.948	0.958	40.501	0.036	0.036	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.839	0.915	41.205	0.032	0.032	0.000	0.000	0.000	0.000
456	A	456	THR	0	0.021	-0.018	37.693	-0.002	-0.002	0.000	0.000	0.000	0.000
457	A	457	ASN	0	-0.058	-0.021	36.258	0.004	0.004	0.000	0.000	0.000	0.000
458	A	458	LEU	0	0.049	0.030	35.238	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	459	CYS	0	-0.080	-0.036	34.218	0.003	0.003	0.000	0.000	0.000	0.000
460	A	460	ILE	0	0.002	0.016	33.469	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	461	ALA	0	0.011	-0.003	31.818	0.003	0.003	0.000	0.000	0.000	0.000
462	A	462	ALA	0	0.038	0.032	32.152	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	463	VAL	0	-0.044	-0.020	29.603	0.002	0.002	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.630	-0.779	32.297	-0.037	-0.037	0.000	0.000	0.000	0.000
465	A	465	ASN	0	-0.026	-0.032	29.736	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	466	THR	0	-0.078	-0.066	29.771	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	GLY	0	-0.024	-0.006	30.656	0.001	0.001	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.864	-0.920	31.336	-0.029	-0.029	0.000	0.000	0.000	0.000
469	A	469	ILE	0	-0.073	-0.051	33.532	-0.002	-0.002	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.003	0.006	35.507	0.002	0.002	0.000	0.000	0.000	0.000
471	A	471	TYR	0	-0.095	-0.118	36.814	0.002	0.002	0.000	0.000	0.000	0.000
472	A	472	ILE	0	-0.037	-0.015	35.635	-0.003	-0.003	0.000	0.000	0.000	0.000
473	A	473	GLY	0	0.026	0.034	37.402	0.002	0.002	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.841	0.928	37.658	0.033	0.033	0.000	0.000	0.000	0.000
475	A	475	HIS	1	0.836	0.895	39.493	0.036	0.036	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.886	0.929	40.133	0.029	0.029	0.000	0.000	0.000	0.000
477	A	477	ASN	0	-0.049	-0.024	41.558	0.002	0.002	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.064	0.042	40.563	0.002	0.002	0.000	0.000	0.000	0.000
479	A	479	GLU	-1	-0.797	-0.891	42.811	-0.031	-0.031	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.047	-0.024	38.747	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	ASN	0	0.017	-0.003	42.132	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.824	-0.907	37.327	-0.051	-0.051	0.000	0.000	0.000	0.000
483	A	483	LYS	1	0.927	0.967	40.624	0.032	0.032	0.000	0.000	0.000	0.000
484	A	484	MET	0	-0.006	-0.012	43.247	0.001	0.001	0.000	0.000	0.000	0.000
485	A	485	ASN	0	-0.044	-0.045	38.997	0.002	0.002	0.000	0.000	0.000	0.000
486	A	486	LEU	0	0.035	0.008	36.469	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.836	-0.897	39.821	-0.034	-0.034	0.000	0.000	0.000	0.000
488	A	488	ILE	0	-0.034	-0.030	41.023	0.000	0.000	0.000	0.000	0.000	0.000
489	A	489	LEU	0	-0.026	-0.007	34.486	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLU	-1	-0.868	-0.929	38.666	-0.037	-0.037	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.890	0.950	40.237	0.035	0.035	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.764	-0.814	38.975	-0.034	-0.034	0.000	0.000	0.000	0.000
493	A	493	TYR	0	-0.063	-0.044	34.896	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	494	ILE	0	0.064	0.024	38.223	0.000	0.000	0.000	0.000	0.000	0.000
495	A	495	LYS	1	0.883	0.953	41.344	0.031	0.031	0.000	0.000	0.000	0.000
496	A	496	ALA	0	-0.026	-0.022	36.813	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	PHE	0	0.006	-0.004	37.111	0.000	0.000	0.000	0.000	0.000	0.000
498	A	498	GLU	-1	-0.841	-0.921	39.377	-0.028	-0.028	0.000	0.000	0.000	0.000
499	A	499	LYS	1	0.883	0.953	39.976	0.029	0.029	0.000	0.000	0.000	0.000
500	A	500	TYR	0	-0.014	-0.032	35.047	0.001	0.001	0.000	0.000	0.000	0.000
501	A	501	ILE	0	0.035	0.030	39.543	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.994	-0.983	42.530	-0.024	-0.024	0.000	0.000	0.000	0.000
503	A	503	LYS	1	0.783	0.901	37.618	0.031	0.031	0.000	0.000	0.000	0.000
504	A	504	PHE	0	-0.034	-0.045	36.934	0.000	0.000	0.000	0.000	0.000	0.000
505	A	505	ASN	0	-0.059	-0.024	41.845	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	VAL	0	-0.014	-0.007	40.529	0.001	0.001	0.000	0.000	0.000	0.000
507	A	507	SER	0	0.059	0.014	39.732	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	508	PRO	0	-0.061	-0.006	34.888	0.000	0.000	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.905	-0.959	34.117	-0.039	-0.039	0.000	0.000	0.000	0.000
510	A	510	ASN	0	-0.056	-0.048	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
511	A	511	VAL	0	0.029	0.017	31.657	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	PHE	0	-0.032	-0.026	24.294	-0.005	-0.005	0.000	0.000	0.000	0.000
513	A	513	ILE	0	0.027	0.025	28.107	0.003	0.003	0.000	0.000	0.000	0.000
514	A	514	LEU	0	-0.032	-0.029	23.818	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	515	ARG	1	0.847	0.918	25.406	0.076	0.076	0.000	0.000	0.000	0.000
516	A	516	ASP	-1	-0.873	-0.939	24.640	-0.090	-0.090	0.000	0.000	0.000	0.000
517	A	517	GLY	0	-0.050	-0.026	23.707	0.004	0.004	0.000	0.000	0.000	0.000
518	A	518	ARG	1	0.912	0.942	24.311	0.093	0.093	0.000	0.000	0.000	0.000
519	A	519	PHE	0	0.033	-0.011	25.721	0.006	0.006	0.000	0.000	0.000	0.000
520	A	520	ILE	0	-0.151	-0.074	28.568	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.727	-0.854	31.330	-0.060	-0.060	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.909	-0.958	33.611	-0.051	-0.051	0.000	0.000	0.000	0.000
523	A	523	ILE	0	0.015	0.003	29.976	0.001	0.001	0.000	0.000	0.000	0.000
524	A	524	GLU	-1	-0.868	-0.934	33.450	-0.057	-0.057	0.000	0.000	0.000	0.000
525	A	525	ILE	0	-0.033	-0.010	35.918	0.002	0.002	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.032	-0.035	32.886	0.001	0.001	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.909	0.941	32.379	0.056	0.056	0.000	0.000	0.000	0.000
528	A	528	ASN	0	-0.030	-0.005	34.691	0.001	0.001	0.000	0.000	0.000	0.000
529	A	529	PHE	0	0.036	0.025	37.017	0.000	0.000	0.000	0.000	0.000	0.000
530	A	530	ILE	0	-0.024	-0.006	32.577	0.000	0.000	0.000	0.000	0.000	0.000
531	A	531	SER	0	-0.013	0.018	36.361	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	532	TYR	0	-0.014	-0.057	38.087	0.001	0.001	0.000	0.000	0.000	0.000
533	A	533	ASN	0	-0.046	-0.015	40.979	0.002	0.002	0.000	0.000	0.000	0.000
534	A	534	ASP	-1	-0.981	-0.956	39.853	-0.035	-0.035	0.000	0.000	0.000	0.000
535	A	535	THR	0	0.007	0.012	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.955	0.995	32.225	0.044	0.044	0.000	0.000	0.000	0.000
537	A	537	TYR	0	0.043	0.030	30.367	0.000	0.000	0.000	0.000	0.000	0.000
538	A	538	THR	0	-0.038	-0.023	25.141	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	539	LEU	0	-0.016	0.007	26.668	0.002	0.002	0.000	0.000	0.000	0.000
540	A	540	VAL	0	0.023	0.001	21.217	-0.009	-0.009	0.000	0.000	0.000	0.000
541	A	541	GLU	-1	-0.827	-0.909	22.017	-0.105	-0.105	0.000	0.000	0.000	0.000
542	A	542	VAL	0	0.008	0.003	19.613	-0.014	-0.014	0.000	0.000	0.000	0.000
543	A	543	ASN	0	0.015	0.010	18.257	0.020	0.020	0.000	0.000	0.000	0.000
544	A	544	LYS	1	0.890	0.946	17.783	0.066	0.066	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.111	-0.059	18.411	0.003	0.003	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.054	-0.046	13.235	-0.008	-0.008	0.000	0.000	0.000	0.000
547	A	547	ASN	0	-0.081	-0.065	14.917	0.022	0.022	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.040	0.038	8.946	-0.009	-0.009	0.000	0.000	0.000	0.000
549	A	549	ASN	0	-0.032	-0.026	8.762	0.031	0.031	0.000	0.000	0.000	0.000
550	A	550	SER	0	0.017	0.013	4.119	0.108	0.134	-0.001	-0.005	-0.021	0.000
551	A	551	TYR	0	-0.012	-0.002	5.844	0.155	0.155	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.881	-0.939	2.808	-3.174	-0.870	0.479	-1.500	-1.282	-0.015
553	A	553	ASP	-1	-0.909	-0.964	5.862	-0.054	-0.054	0.000	0.000	0.000	0.000
554	A	554	LEU	0	-0.051	-0.034	2.994	-0.206	0.144	0.062	-0.088	-0.325	0.000
555	A	555	LYS	1	0.903	0.945	6.916	0.014	0.014	0.000	0.000	0.000	0.000
556	A	556	GLU	-1	-0.985	-1.008	10.695	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	557	TRP	0	-0.034	-0.005	7.398	0.040	0.040	0.000	0.000	0.000	0.000
558	A	558	ILE	0	0.000	-0.015	9.529	-0.026	-0.026	0.000	0.000	0.000	0.000
559	A	559	ILE	0	-0.021	-0.020	4.536	-0.062	0.005	-0.001	-0.004	-0.062	0.000
560	A	560	LYS	1	0.915	0.975	7.945	0.278	0.278	0.000	0.000	0.000	0.000
561	A	561	LEU	0	-0.066	-0.031	8.834	-0.121	-0.121	0.000	0.000	0.000	0.000
562	A	562	ASP	-1	-0.809	-0.921	10.848	-0.253	-0.253	0.000	0.000	0.000	0.000
563	A	563	GLU	-1	-0.875	-0.928	13.944	-0.185	-0.185	0.000	0.000	0.000	0.000
564	A	564	ASN	0	-0.018	-0.018	16.674	0.011	0.011	0.000	0.000	0.000	0.000
565	A	565	THR	0	-0.043	-0.024	14.672	0.023	0.023	0.000	0.000	0.000	0.000
566	A	566	TYR	0	0.063	0.014	12.004	-0.054	-0.054	0.000	0.000	0.000	0.000
567	A	567	ILE	0	-0.026	-0.010	9.967	0.025	0.025	0.000	0.000	0.000	0.000
568	A	568	TYR	0	-0.001	-0.012	10.519	-0.004	-0.004	0.000	0.000	0.000	0.000
569	A	569	TYR	0	0.001	-0.017	8.082	-0.028	-0.028	0.000	0.000	0.000	0.000
570	A	570	PRO	0	0.001	0.023	11.815	0.026	0.026	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.925	0.956	14.655	0.035	0.035	0.000	0.000	0.000	0.000
572	A	572	THR	0	-0.053	-0.036	15.970	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	573	PHE	0	0.021	0.014	16.677	0.002	0.002	0.000	0.000	0.000	0.000
574	A	574	LEU	0	-0.028	-0.012	18.558	0.002	0.002	0.000	0.000	0.000	0.000
575	A	575	ASN	0	0.023	0.003	15.797	0.004	0.004	0.000	0.000	0.000	0.000
576	A	576	GLN	0	0.034	0.030	7.775	0.063	0.063	0.000	0.000	0.000	0.000
577	A	577	LYS	1	0.921	0.963	12.879	0.083	0.083	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.076	0.036	12.312	0.008	0.008	0.000	0.000	0.000	0.000
579	A	579	VAL	0	-0.066	-0.032	12.993	0.017	0.017	0.000	0.000	0.000	0.000
580	A	580	GLU	-1	-0.875	-0.909	14.162	-0.250	-0.250	0.000	0.000	0.000	0.000
581	A	581	VAL	0	0.001	-0.002	15.554	0.027	0.027	0.000	0.000	0.000	0.000
582	A	582	LYS	1	0.954	0.992	16.639	0.116	0.116	0.000	0.000	0.000	0.000
583	A	583	ILE	0	-0.002	0.004	19.143	0.013	0.013	0.000	0.000	0.000	0.000
584	A	584	LEU	0	-0.067	-0.038	21.524	-0.005	-0.005	0.000	0.000	0.000	0.000
585	A	585	GLU	-1	-0.861	-0.926	24.389	-0.076	-0.076	0.000	0.000	0.000	0.000
586	A	586	ASN	0	-0.008	-0.009	24.323	0.003	0.003	0.000	0.000	0.000	0.000
587	A	587	ASN	0	-0.022	0.010	26.962	0.004	0.004	0.000	0.000	0.000	0.000
588	A	588	THR	0	-0.012	-0.017	26.971	0.003	0.003	0.000	0.000	0.000	0.000
589	A	589	ASP	-1	-0.880	-0.941	28.549	-0.052	-0.052	0.000	0.000	0.000	0.000
590	A	590	TYR	0	-0.061	-0.019	24.227	0.002	0.002	0.000	0.000	0.000	0.000
591	A	591	THR	0	0.063	0.019	20.412	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	592	ILE	0	0.031	0.006	17.471	0.000	0.000	0.000	0.000	0.000	0.000
593	A	593	GLU	-1	-0.894	-0.956	15.722	-0.149	-0.149	0.000	0.000	0.000	0.000
594	A	594	GLU	-1	-0.843	-0.914	17.696	-0.073	-0.073	0.000	0.000	0.000	0.000
595	A	595	ILE	0	-0.022	-0.010	20.697	0.005	0.005	0.000	0.000	0.000	0.000
596	A	596	ILE	0	-0.044	-0.029	14.710	0.002	0.002	0.000	0.000	0.000	0.000
597	A	597	GLU	-1	-0.927	-0.970	17.585	-0.074	-0.074	0.000	0.000	0.000	0.000
598	A	598	GLN	0	0.046	0.029	18.432	0.011	0.011	0.000	0.000	0.000	0.000
599	A	599	ILE	0	0.006	0.010	19.550	0.006	0.006	0.000	0.000	0.000	0.000
600	A	600	TYR	0	0.020	0.003	15.035	0.004	0.004	0.000	0.000	0.000	0.000
601	A	601	LEU	0	-0.013	-0.001	18.707	0.009	0.009	0.000	0.000	0.000	0.000
602	A	602	LEU	0	0.036	0.034	21.515	0.007	0.007	0.000	0.000	0.000	0.000
603	A	603	THR	0	-0.137	-0.063	19.030	0.006	0.006	0.000	0.000	0.000	0.000
604	A	604	ARG	1	0.850	0.905	17.852	0.052	0.052	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.022	0.016	23.579	0.004	0.004	0.000	0.000	0.000	0.000
606	A	606	ALA	0	0.056	0.033	26.652	0.003	0.003	0.000	0.000	0.000	0.000
607	A	607	HIS	0	-0.032	0.015	23.938	-0.004	-0.004	0.000	0.000	0.000	0.000
608	A	608	SER	0	-0.010	0.015	28.177	0.002	0.002	0.000	0.000	0.000	0.000
609	A	609	THR	0	0.013	-0.012	28.871	0.002	0.002	0.000	0.000	0.000	0.000
610	A	610	PRO	0	0.032	0.023	28.082	-0.002	-0.002	0.000	0.000	0.000	0.000
611	A	611	TYR	0	-0.049	-0.026	26.479	0.001	0.001	0.000	0.000	0.000	0.000
612	A	612	THR	0	-0.057	-0.016	23.746	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	613	ASN	0	-0.006	0.011	19.101	0.007	0.007	0.000	0.000	0.000	0.000
614	A	614	TYR	0	0.025	0.017	22.251	-0.001	-0.001	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.956	0.974	18.619	0.063	0.063	0.000	0.000	0.000	0.000
616	A	616	LEU	0	0.052	0.049	19.041	-0.011	-0.011	0.000	0.000	0.000	0.000
617	A	617	PRO	0	0.073	0.039	20.798	0.007	0.007	0.000	0.000	0.000	0.000
618	A	618	TYR	0	0.050	0.018	23.270	0.001	0.001	0.000	0.000	0.000	0.000
619	A	619	PRO	0	0.084	0.040	26.383	0.002	0.002	0.000	0.000	0.000	0.000
620	A	620	LEU	0	0.050	0.018	23.433	0.002	0.002	0.000	0.000	0.000	0.000
621	A	621	HIS	0	-0.101	-0.032	25.506	-0.001	-0.001	0.000	0.000	0.000	0.000
622	A	622	ILE	0	0.003	-0.006	27.053	0.003	0.003	0.000	0.000	0.000	0.000
623	A	623	ALA	0	0.025	0.022	29.814	0.002	0.002	0.000	0.000	0.000	0.000
624	A	624	ASN	0	-0.065	-0.072	26.199	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	625	LYS	1	0.850	0.932	29.126	0.045	0.045	0.000	0.000	0.000	0.000
626	A	626	VAL	0	0.017	0.000	31.774	0.002	0.002	0.000	0.000	0.000	0.000
627	A	627	ALA	0	0.004	-0.001	33.040	0.003	0.003	0.000	0.000	0.000	0.000
628	A	628	LEU	0	-0.080	-0.022	30.718	0.001	0.001	0.000	0.000	0.000	0.000
629	A	629	THR	0	0.016	0.001	34.470	0.001	0.001	0.000	0.000	0.000	0.000
630	A	630	ASP	-1	-0.861	-0.930	37.858	-0.030	-0.030	0.000	0.000	0.000	0.000
631	A	631	TYR	0	0.012	-0.006	41.200	0.000	0.000	0.000	0.000	0.000	0.000
632	A	632	GLU	-1	-0.822	-0.879	35.890	-0.031	-0.031	0.000	0.000	0.000	0.000
633	A	633	TRP	0	0.001	0.007	35.456	0.000	0.000	0.000	0.000	0.000	0.000
634	A	634	LYS	1	0.995	0.994	36.561	0.025	0.025	0.000	0.000	0.000	0.000
635	A	635	LEU	0	-0.011	0.004	37.606	0.001	0.001	0.000	0.000	0.000	0.000
636	A	636	TYR	0	-0.177	-0.130	32.855	0.001	0.001	0.000	0.000	0.000	0.000
637	A	637	ILE	0	-0.032	-0.006	31.699	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	638	PRO	0	0.010	0.023	34.502	0.001	0.001	0.000	0.000	0.000	0.000
639	A	639	TYR	0	0.053	0.024	37.715	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)