FMO DATABASE

FMODB ID: Z62YN

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-15614474.154222
FMO2-HF: Nuclear repulsion	15354396.741581
FMO2-HF: Total energy	-260077.412641
FMO2-MP2: Total energy	-260856.435386

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.
-7.845	-0.145	4.416	-4.988	-7.128	-0.025

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 : 0.030 / q_NPA : 0.020

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	0.002	0.002	3.638	-0.652	1.502	0.002	-1.159	-0.996	0.004
4	A	4	ASN	0	-0.010	-0.013	6.379	-0.003	-0.003	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.025	-0.021	9.587	0.251	0.251	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.056	0.027	11.268	-0.209	-0.209	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.864	0.911	14.005	0.522	0.522	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.049	-0.009	16.020	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.927	-0.954	19.768	-0.338	-0.338	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.030	0.022	22.141	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.026	0.005	25.779	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.941	21.795	0.314	0.314	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.866	0.919	27.884	0.160	0.160	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.059	-0.015	29.913	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.877	0.939	33.184	0.123	0.123	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.810	0.877	36.672	0.092	0.092	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.018	0.017	39.386	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.025	-0.055	42.115	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.003	-0.008	43.061	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.038	0.010	48.073	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.006	-0.019	51.364	0.001	0.001	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.019	0.027	53.521	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.828	-0.890	56.004	-0.051	-0.051	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.082	-0.041	51.575	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.864	-0.921	52.909	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.066	0.036	50.045	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.840	0.892	46.482	0.060	0.060	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.011	-0.004	47.315	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	PHE	0	0.071	0.032	48.295	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.065	0.030	44.023	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.901	0.970	42.883	0.064	0.064	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.005	-0.013	43.716	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.043	0.030	43.008	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.036	-0.031	39.584	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.845	0.927	38.951	0.070	0.070	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.020	-0.009	39.643	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.026	0.007	37.777	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.034	-0.005	33.788	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.006	-0.012	31.863	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.900	0.952	35.447	0.093	0.093	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.047	0.021	37.479	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	GLN	0	-0.074	-0.033	40.401	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.778	-0.875	42.327	-0.066	-0.066	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.001	0.000	45.988	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.015	0.007	48.843	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.841	-0.909	52.070	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.038	-0.016	48.523	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.046	-0.028	44.963	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.032	-0.022	39.616	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.031	-0.017	37.342	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.798	-0.866	35.336	-0.110	-0.110	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.042	-0.010	33.680	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.052	0.019	29.373	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.870	-0.921	31.426	-0.138	-0.138	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.025	-0.015	28.808	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.857	-0.916	32.260	-0.131	-0.131	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.009	-0.035	33.306	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.021	-0.020	35.820	0.014	0.014	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.037	-0.008	38.680	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.034	0.014	40.237	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.028	-0.002	42.403	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	1.018	0.985	45.084	0.082	0.082	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.003	-0.012	46.003	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.020	0.014	44.398	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.028	0.003	47.359	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	GLN	0	-0.013	0.011	48.583	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	TYR	0	-0.055	-0.043	49.777	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.801	0.908	44.666	0.084	0.084	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.015	0.005	48.442	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.844	-0.934	48.233	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.840	0.920	45.779	0.069	0.069	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.822	-0.910	41.816	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.786	-0.844	41.208	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.012	-0.023	35.980	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.001	0.015	34.352	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.840	0.897	32.206	0.112	0.112	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.813	-0.884	25.906	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.835	-0.911	29.505	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.872	-0.918	30.771	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.833	-0.927	32.144	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.918	0.941	24.295	0.182	0.182	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.914	0.959	27.684	0.098	0.098	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.000	0.007	29.509	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.049	0.031	24.039	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.020	0.012	23.973	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.821	0.899	26.412	0.108	0.108	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.050	-0.036	29.455	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.067	0.035	23.391	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.008	-0.008	22.101	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.785	0.923	26.706	0.128	0.128	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.009	0.017	27.672	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.032	0.012	22.619	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.875	0.943	26.198	0.134	0.134	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.808	0.888	28.397	0.145	0.145	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.003	0.005	26.312	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	PHE	0	0.011	0.004	21.540	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.036	-0.017	27.715	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.831	-0.893	31.402	-0.138	-0.138	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.089	-0.049	28.814	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.858	-0.926	30.386	-0.117	-0.117	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.012	0.004	23.885	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.012	0.016	28.987	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.022	0.005	27.957	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.930	0.984	27.229	0.109	0.109	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.974	0.987	27.159	0.069	0.069	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.004	-0.002	25.013	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.049	-0.003	22.772	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.001	0.000	22.452	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	109	PHE	0	0.038	0.010	23.249	0.017	0.017	0.000	0.000	0.000	0.000
110	A	110	ILE	0	0.002	0.001	24.063	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.036	0.022	25.094	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.020	-0.023	27.018	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.002	0.002	27.245	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.895	-0.925	23.731	-0.179	-0.179	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.039	-0.024	26.207	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.030	0.018	25.123	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.033	-0.015	30.414	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.082	-0.030	28.289	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.853	-0.922	31.502	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.105	-0.058	32.357	0.007	0.007	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.082	-0.062	34.106	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.725	-0.831	35.223	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.054	-0.021	37.226	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.047	-0.023	31.657	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	ASN	0	0.054	0.040	31.282	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.011	-0.022	26.440	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.011	0.003	27.081	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.022	-0.005	19.581	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	THR	0	-0.031	-0.042	21.796	0.004	0.004	0.000	0.000	0.000	0.000
130	A	130	TYR	0	0.018	-0.005	16.990	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.806	0.901	18.015	0.247	0.247	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.007	0.028	17.812	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.804	0.885	17.718	0.253	0.253	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.047	0.038	17.880	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	135	HIS	0	-0.012	0.002	15.966	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.044	-0.027	18.087	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.019	0.010	12.790	0.018	0.018	0.000	0.000	0.000	0.000
138	A	138	SER	0	0.004	-0.023	14.866	-0.025	-0.025	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.036	-0.011	17.410	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.705	-0.821	17.764	-0.347	-0.347	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.085	-0.070	18.582	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	TYR	0	0.021	0.013	13.221	-0.091	-0.091	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.009	-0.004	16.247	0.073	0.073	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.013	0.002	13.523	-0.067	-0.067	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.009	-0.008	13.742	0.101	0.101	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.031	-0.010	12.909	-0.063	-0.063	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.001	0.014	13.528	0.059	0.059	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.821	0.912	16.203	0.189	0.189	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.085	0.036	18.990	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.106	-0.058	22.595	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	PHE	0	0.054	0.041	24.262	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.020	-0.008	29.017	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.010	0.006	32.354	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.812	0.912	35.887	0.050	0.050	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.821	-0.891	36.732	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.015	-0.002	39.322	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.026	-0.016	40.808	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.024	-0.018	41.807	0.003	0.003	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.871	-0.948	44.416	-0.044	-0.044	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.057	-0.021	40.220	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.049	0.027	42.345	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.041	0.003	36.675	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.877	0.941	39.764	0.032	0.032	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.036	-0.023	34.745	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.024	0.012	36.418	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.039	-0.025	34.169	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.027	0.032	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.039	-0.038	31.161	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ASN	0	0.034	0.035	34.418	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.023	0.025	34.292	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LYS	1	0.920	0.951	34.878	0.072	0.072	0.000	0.000	0.000	0.000
172	A	172	SER	0	-0.076	-0.056	35.884	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	GLY	0	-0.005	0.006	31.793	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.933	0.965	31.477	0.070	0.070	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.025	-0.041	32.453	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.002	0.010	34.586	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.037	0.026	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.008	-0.004	39.249	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.027	-0.005	41.371	0.002	0.002	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.004	-0.010	45.004	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.001	-0.021	46.393	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.007	0.011	47.403	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.874	-0.939	51.041	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.002	0.011	51.631	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.016	0.000	50.485	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.020	-0.013	42.627	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.860	0.930	46.401	0.027	0.027	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.005	-0.001	41.607	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.818	-0.924	42.005	-0.032	-0.032	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.049	-0.033	41.367	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.002	-0.007	40.527	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.058	-0.034	41.037	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.004	0.021	43.782	0.003	0.003	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.017	-0.004	45.237	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.029	0.007	46.012	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.035	-0.019	45.945	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.834	-0.912	47.179	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.058	-0.034	44.115	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.031	0.008	47.206	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.032	-0.004	45.364	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.045	0.001	44.266	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.750	-0.872	43.018	-0.058	-0.058	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.120	-0.052	39.963	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.015	-0.023	38.386	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.066	0.044	34.575	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	PHE	0	0.006	0.007	35.679	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ASN	0	-0.017	-0.009	29.622	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.011	0.004	31.138	0.007	0.007	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.072	-0.071	28.209	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	THR	0	0.043	0.003	24.190	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	ARG	1	1.007	1.009	27.499	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.806	-0.878	30.721	-0.032	-0.032	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.044	0.023	29.258	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.970	-0.992	28.236	0.005	0.005	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.856	0.932	32.172	0.020	0.020	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.053	-0.040	34.778	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.027	0.023	34.862	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	PHE	0	0.056	0.028	30.516	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	SER	0	-0.039	-0.026	28.378	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.853	0.908	27.130	0.002	0.002	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.711	-0.858	26.404	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.014	-0.002	24.770	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.019	-0.020	22.718	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.827	-0.895	21.505	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.011	0.001	21.255	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	226	TYR	0	-0.038	-0.037	17.985	-0.029	-0.029	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.872	0.954	17.226	-0.067	-0.067	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.017	-0.028	16.478	0.029	0.029	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.928	1.001	17.970	0.099	0.099	0.000	0.000	0.000	0.000
230	A	230	VAL	0	0.022	0.013	13.996	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.009	0.000	9.730	-0.037	-0.037	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.844	-0.930	14.193	-0.233	-0.233	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.038	0.017	17.129	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.040	0.002	10.870	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.968	0.987	13.675	0.367	0.367	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.846	0.916	14.463	0.210	0.210	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.008	0.021	13.762	0.037	0.037	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.008	-0.008	15.514	0.041	0.041	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.938	0.978	18.427	0.247	0.247	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.001	-0.012	20.907	0.019	0.019	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.011	0.000	18.661	0.020	0.020	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.051	0.032	22.111	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	243	PHE	0	0.015	0.004	23.210	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	LEU	0	-0.039	-0.023	20.246	0.010	0.010	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.024	0.004	22.381	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.905	0.964	23.394	0.189	0.189	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.019	-0.011	22.132	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.030	-0.033	17.720	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.052	0.022	17.512	0.033	0.033	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.013	-0.011	16.001	-0.082	-0.082	0.000	0.000	0.000	0.000
251	A	251	ASN	0	-0.037	-0.024	14.728	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.907	-0.924	12.779	-0.694	-0.694	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.069	-0.044	8.713	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.025	0.031	6.912	-0.134	-0.134	0.000	0.000	0.000	0.000
255	A	255	GLN	0	-0.004	0.001	3.318	-1.507	-0.639	0.045	-0.311	-0.602	-0.001
256	A	256	LEU	0	-0.032	-0.021	2.262	0.673	1.755	1.761	-0.811	-2.032	0.000
257	A	257	LYS	1	0.916	0.949	4.102	1.367	1.492	-0.001	-0.010	-0.114	0.000
258	A	258	ASP	-1	-0.860	-0.931	5.780	0.615	0.615	0.000	0.000	0.000	0.000
259	A	259	GLY	0	0.001	0.005	6.955	0.430	0.430	0.000	0.000	0.000	0.000
260	A	260	TYR	0	-0.034	-0.022	6.692	-0.115	-0.115	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.872	0.954	2.812	-4.030	-3.419	0.429	-0.258	-0.782	0.001
262	A	262	ILE	0	0.043	0.022	6.515	0.263	0.263	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.002	0.008	9.724	-0.126	-0.126	0.000	0.000	0.000	0.000
264	A	264	ILE	0	0.004	0.010	11.174	-0.066	-0.066	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.034	0.017	14.761	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.012	0.007	17.225	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.053	-0.028	20.360	0.012	0.012	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.067	-0.040	22.916	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.827	0.910	26.835	-0.124	-0.124	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.007	-0.021	28.708	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.978	1.009	33.176	-0.079	-0.079	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.036	-0.016	36.235	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.030	0.009	33.128	0.002	0.002	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.805	-0.894	28.156	0.158	0.158	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.039	-0.048	26.122	0.012	0.012	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.940	0.974	18.554	-0.357	-0.357	0.000	0.000	0.000	0.000
277	A	277	TYR	0	-0.052	-0.030	20.912	0.007	0.007	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.103	0.058	24.516	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.956	0.966	25.836	-0.179	-0.179	0.000	0.000	0.000	0.000
280	A	280	ASP	-1	-0.820	-0.884	28.008	0.166	0.166	0.000	0.000	0.000	0.000
281	A	281	VAL	0	0.055	0.040	30.108	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.052	-0.043	32.552	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.807	0.909	28.941	-0.164	-0.164	0.000	0.000	0.000	0.000
284	A	284	TYR	0	-0.023	-0.020	29.903	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.024	0.003	35.088	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	286	PHE	0	-0.031	-0.010	35.084	0.007	0.007	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.085	-0.051	33.749	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.903	0.951	35.957	-0.061	-0.061	0.000	0.000	0.000	0.000
289	A	289	ASN	0	0.020	-0.018	39.209	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.813	-0.878	41.765	0.062	0.062	0.000	0.000	0.000	0.000
291	A	291	GLN	0	0.006	0.021	44.157	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.011	-0.002	46.469	0.002	0.002	0.000	0.000	0.000	0.000
293	A	293	LEU	0	0.009	-0.001	43.636	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.789	0.877	46.808	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.026	-0.013	47.586	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.013	0.005	49.481	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	PHE	0	-0.045	-0.016	48.438	0.001	0.001	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.021	0.005	50.342	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	PHE	0	0.003	-0.008	50.361	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.026	-0.006	51.124	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	301	SER	0	0.021	0.006	53.018	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.992	0.977	55.708	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.873	0.935	53.458	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	304	GLN	0	-0.009	-0.020	49.322	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.006	-0.005	52.695	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.032	-0.035	54.402	0.001	0.001	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.787	-0.864	51.717	0.018	0.018	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.056	0.030	48.601	0.001	0.001	0.000	0.000	0.000	0.000
309	A	309	GLN	0	-0.017	0.006	51.021	0.002	0.002	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.855	0.908	49.474	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	311	SER	0	0.078	0.036	47.179	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	LEU	0	-0.035	-0.009	48.972	0.002	0.002	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.893	0.946	50.844	-0.026	-0.026	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.788	-0.885	48.699	0.040	0.040	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.017	-0.005	44.126	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.038	0.030	46.176	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.018	0.009	50.721	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	ASN	0	0.038	0.012	49.416	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	LYS	1	0.920	0.960	50.383	-0.035	-0.035	0.000	0.000	0.000	0.000
320	A	320	HIS	0	0.073	0.048	48.566	0.003	0.003	0.000	0.000	0.000	0.000
321	A	321	SER	0	-0.050	-0.027	46.783	0.004	0.004	0.000	0.000	0.000	0.000
322	A	322	VAL	0	-0.011	-0.019	40.113	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	PHE	0	0.053	0.027	42.043	0.003	0.003	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.013	-0.022	43.728	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.911	0.950	41.888	-0.063	-0.063	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.013	0.015	39.385	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.019	0.002	40.368	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.015	0.010	42.849	0.001	0.001	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.853	-0.919	38.105	0.086	0.086	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.043	-0.011	35.682	0.005	0.005	0.000	0.000	0.000	0.000
331	A	331	GLY	0	0.034	0.034	39.104	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	PHE	0	-0.032	-0.011	40.777	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	333	SER	0	-0.043	-0.031	44.656	0.000	0.000	0.000	0.000	0.000	0.000
334	A	334	LYS	1	0.817	0.901	48.151	-0.038	-0.038	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.001	-0.004	46.784	0.001	0.001	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.862	-0.925	49.407	0.034	0.034	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.002	-0.001	48.085	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.029	0.031	53.015	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.857	0.895	55.468	-0.025	-0.025	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.727	-0.816	58.579	0.018	0.018	0.000	0.000	0.000	0.000
341	A	341	SER	0	-0.009	-0.011	61.320	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.832	0.913	64.674	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.066	-0.077	62.456	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	LYS	1	0.928	0.972	63.626	-0.019	-0.019	0.000	0.000	0.000	0.000
345	A	345	SER	0	0.008	0.015	58.889	0.002	0.002	0.000	0.000	0.000	0.000
346	A	346	SER	0	0.061	0.029	54.691	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	ALA	0	-0.050	-0.013	54.450	0.001	0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.001	0.007	54.837	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.051	-0.038	55.168	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	TYR	0	-0.039	-0.040	48.633	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	ASN	0	0.051	0.034	54.169	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.027	-0.032	51.376	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLU	-1	-0.974	-0.972	51.240	0.003	0.003	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.910	-0.964	52.607	0.003	0.003	0.000	0.000	0.000	0.000
355	A	355	PHE	0	-0.060	-0.032	47.959	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	THR	0	0.047	0.031	51.263	0.001	0.001	0.000	0.000	0.000	0.000
357	A	357	VAL	0	0.020	0.003	52.390	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.936	0.978	55.195	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	359	ASN	0	0.078	0.023	58.326	0.002	0.002	0.000	0.000	0.000	0.000
360	A	360	THR	0	-0.063	-0.043	59.164	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.827	-0.906	60.833	0.016	0.016	0.000	0.000	0.000	0.000
362	A	362	PHE	0	0.036	0.017	56.716	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	ILE	0	0.017	0.006	55.230	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	ASN	0	0.014	0.004	56.553	0.000	0.000	0.000	0.000	0.000	0.000
365	A	365	GLN	0	-0.033	-0.009	58.456	0.000	0.000	0.000	0.000	0.000	0.000
366	A	366	ILE	0	-0.085	-0.024	52.914	0.001	0.001	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.818	-0.897	54.079	0.022	0.022	0.000	0.000	0.000	0.000
368	A	368	ASP	-1	-0.845	-0.913	50.803	0.032	0.032	0.000	0.000	0.000	0.000
369	A	369	ASN	0	-0.028	-0.014	45.960	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.011	-0.006	47.995	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	MET	0	-0.032	0.007	42.340	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ALA	0	0.015	0.003	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.010	-0.004	45.346	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	VAL	0	-0.001	0.005	45.836	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.028	0.017	45.566	0.001	0.001	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.016	0.034	42.202	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	377	ASP	-1	-0.768	-0.867	45.138	0.018	0.018	0.000	0.000	0.000	0.000
378	A	378	LYS	1	0.931	0.971	43.552	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	379	TYR	0	0.037	0.014	36.119	0.002	0.002	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.016	0.001	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	381	GLY	0	-0.024	-0.013	40.370	0.000	0.000	0.000	0.000	0.000	0.000
382	A	382	ASN	0	0.041	0.008	40.788	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	ILE	0	0.044	0.023	40.068	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ASP	-1	-0.735	-0.871	41.706	0.005	0.005	0.000	0.000	0.000	0.000
385	A	385	PRO	0	-0.017	-0.015	43.720	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	LEU	0	0.025	0.015	44.954	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	VAL	0	-0.045	-0.034	42.165	0.001	0.001	0.000	0.000	0.000	0.000
388	A	388	ARG	1	0.905	0.954	45.643	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	389	ASN	0	-0.041	-0.015	47.947	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	PHE	0	-0.048	-0.025	48.279	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	PRO	0	0.008	-0.001	50.322	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.877	-0.938	49.031	0.016	0.016	0.000	0.000	0.000	0.000
393	A	393	ASN	0	-0.082	-0.041	49.045	0.001	0.001	0.000	0.000	0.000	0.000
394	A	394	LEU	0	-0.046	-0.020	49.338	0.002	0.002	0.000	0.000	0.000	0.000
395	A	395	ILE	0	0.035	0.013	42.951	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	LEU	0	-0.001	-0.001	43.819	0.002	0.002	0.000	0.000	0.000	0.000
397	A	397	GLN	0	0.019	0.019	39.768	0.002	0.002	0.000	0.000	0.000	0.000
398	A	398	PRO	0	0.007	0.014	41.116	0.001	0.001	0.000	0.000	0.000	0.000
399	A	399	ILE	0	-0.050	-0.023	40.618	0.003	0.003	0.000	0.000	0.000	0.000
400	A	400	LEU	0	-0.020	-0.008	38.211	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.833	0.910	42.134	-0.017	-0.017	0.000	0.000	0.000	0.000
402	A	402	GLU	-1	-0.738	-0.885	40.219	0.030	0.030	0.000	0.000	0.000	0.000
403	A	403	LYS	1	0.802	0.904	35.569	-0.033	-0.033	0.000	0.000	0.000	0.000
404	A	404	LEU	0	-0.022	-0.006	40.962	0.004	0.004	0.000	0.000	0.000	0.000
405	A	405	GLU	-1	-0.891	-0.957	44.016	0.027	0.027	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.832	-0.918	41.080	0.040	0.040	0.000	0.000	0.000	0.000
407	A	407	ILE	0	-0.084	-0.029	42.161	0.003	0.003	0.000	0.000	0.000	0.000
408	A	408	LYS	1	0.927	0.958	36.712	-0.042	-0.042	0.000	0.000	0.000	0.000
409	A	409	PRO	0	0.031	0.013	37.093	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	PHE	0	0.034	0.006	32.531	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	ILE	0	0.013	0.023	34.477	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.026	0.022	36.091	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.820	0.905	35.140	-0.089	-0.089	0.000	0.000	0.000	0.000
414	A	414	SER	0	-0.030	-0.035	32.944	0.004	0.004	0.000	0.000	0.000	0.000
415	A	415	TYR	0	-0.055	-0.033	34.758	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	VAL	0	0.021	0.006	37.992	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	417	TYR	0	0.014	-0.017	31.520	0.003	0.003	0.000	0.000	0.000	0.000
418	A	418	LYS	1	0.809	0.897	35.340	-0.042	-0.042	0.000	0.000	0.000	0.000
419	A	419	MET	0	-0.015	-0.016	36.463	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	420	GLY	0	0.046	0.028	38.876	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	ASN	0	-0.048	-0.029	33.022	0.007	0.007	0.000	0.000	0.000	0.000
422	A	422	PHE	0	-0.018	-0.025	35.928	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.007	0.013	39.489	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	424	PRO	0	0.034	0.024	40.377	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	GLU	-1	-0.801	-0.897	41.164	0.044	0.044	0.000	0.000	0.000	0.000
426	A	426	CYS	0	-0.133	-0.048	39.239	0.003	0.003	0.000	0.000	0.000	0.000
427	A	427	LYS	1	0.829	0.884	33.669	-0.071	-0.071	0.000	0.000	0.000	0.000
428	A	428	PRO	0	0.002	-0.003	32.675	0.004	0.004	0.000	0.000	0.000	0.000
429	A	429	PHE	0	-0.023	-0.029	28.460	0.007	0.007	0.000	0.000	0.000	0.000
430	A	430	ILE	0	0.042	0.041	30.169	-0.006	-0.006	0.000	0.000	0.000	0.000
431	A	431	LEU	0	-0.005	-0.006	23.542	0.011	0.011	0.000	0.000	0.000	0.000
432	A	432	LYS	1	0.922	0.947	25.619	-0.168	-0.168	0.000	0.000	0.000	0.000
433	A	433	LYS	1	0.792	0.889	18.747	-0.298	-0.298	0.000	0.000	0.000	0.000
434	A	434	MET	0	0.000	0.008	25.096	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.808	-0.903	27.507	0.107	0.107	0.000	0.000	0.000	0.000
436	A	436	ASP	-1	-0.790	-0.876	28.155	0.114	0.114	0.000	0.000	0.000	0.000
437	A	437	LYS	1	0.734	0.846	25.088	-0.133	-0.133	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.893	-0.947	30.128	0.057	0.057	0.000	0.000	0.000	0.000
439	A	439	LYS	1	0.881	0.975	30.599	-0.065	-0.065	0.000	0.000	0.000	0.000
440	A	440	ASN	0	0.010	-0.004	29.046	-0.010	-0.010	0.000	0.000	0.000	0.000
441	A	441	LEU	0	0.032	0.033	32.020	0.002	0.002	0.000	0.000	0.000	0.000
442	A	442	TYR	0	-0.053	-0.040	26.377	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	ILE	0	0.031	0.007	29.643	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.039	-0.009	28.556	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	ILE	0	0.002	-0.009	29.041	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.840	-0.918	29.413	-0.027	-0.027	0.000	0.000	0.000	0.000
447	A	447	LEU	0	0.034	0.005	31.355	0.003	0.003	0.000	0.000	0.000	0.000
448	A	448	SER	0	-0.025	0.002	32.174	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	449	HIS	0	-0.006	-0.009	33.808	0.005	0.005	0.000	0.000	0.000	0.000
450	A	450	ASP	-1	-0.897	-0.959	35.338	-0.052	-0.052	0.000	0.000	0.000	0.000
451	A	451	THR	0	-0.043	-0.027	36.630	0.002	0.002	0.000	0.000	0.000	0.000
452	A	452	TYR	0	-0.070	-0.021	38.453	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.043	0.026	42.032	0.002	0.002	0.000	0.000	0.000	0.000
454	A	454	ARG	1	0.913	0.938	41.766	0.042	0.042	0.000	0.000	0.000	0.000
455	A	455	LYS	1	0.797	0.877	41.477	0.031	0.031	0.000	0.000	0.000	0.000
456	A	456	THR	0	0.033	0.017	37.408	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	457	ASN	0	-0.034	-0.009	36.749	0.006	0.006	0.000	0.000	0.000	0.000
458	A	458	LEU	0	0.042	0.017	35.580	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	459	CYS	0	-0.103	-0.043	34.422	0.004	0.004	0.000	0.000	0.000	0.000
460	A	460	ILE	0	0.023	0.022	33.629	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	461	ALA	0	0.007	-0.002	32.361	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	ALA	0	0.019	0.012	32.417	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	463	VAL	0	-0.035	-0.023	29.484	0.002	0.002	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.599	-0.770	32.157	0.060	0.060	0.000	0.000	0.000	0.000
465	A	465	ASN	0	-0.034	-0.033	29.405	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	466	THR	0	-0.057	-0.053	29.756	0.010	0.010	0.000	0.000	0.000	0.000
467	A	467	GLY	0	-0.038	-0.022	30.618	0.002	0.002	0.000	0.000	0.000	0.000
468	A	468	ASP	-1	-0.839	-0.890	31.296	0.055	0.055	0.000	0.000	0.000	0.000
469	A	469	ILE	0	-0.061	-0.047	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	LEU	0	0.014	0.027	35.262	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	471	TYR	0	-0.023	-0.034	36.859	-0.003	-0.003	0.000	0.000	0.000	0.000
472	A	472	ILE	0	-0.042	-0.023	35.952	0.001	0.001	0.000	0.000	0.000	0.000
473	A	473	GLY	0	0.051	0.054	37.849	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	LYS	1	0.784	0.898	38.084	0.003	0.003	0.000	0.000	0.000	0.000
475	A	475	HIS	1	0.843	0.899	39.771	0.007	0.007	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.871	0.926	40.113	0.008	0.008	0.000	0.000	0.000	0.000
477	A	477	ASN	0	-0.036	-0.027	41.816	0.002	0.002	0.000	0.000	0.000	0.000
478	A	478	LEU	0	0.075	0.054	40.806	0.001	0.001	0.000	0.000	0.000	0.000
479	A	479	GLU	-1	-0.804	-0.890	43.336	-0.028	-0.028	0.000	0.000	0.000	0.000
480	A	480	LEU	0	-0.047	0.001	38.883	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	ASN	0	-0.009	-0.023	42.569	-0.002	-0.002	0.000	0.000	0.000	0.000
482	A	482	GLU	-1	-0.781	-0.889	37.813	-0.041	-0.041	0.000	0.000	0.000	0.000
483	A	483	LYS	1	0.918	0.955	41.041	0.023	0.023	0.000	0.000	0.000	0.000
484	A	484	MET	0	0.023	0.005	43.496	0.003	0.003	0.000	0.000	0.000	0.000
485	A	485	ASN	0	-0.007	-0.022	39.027	0.005	0.005	0.000	0.000	0.000	0.000
486	A	486	LEU	0	0.017	0.012	37.100	0.003	0.003	0.000	0.000	0.000	0.000
487	A	487	ASP	-1	-0.821	-0.891	40.106	-0.015	-0.015	0.000	0.000	0.000	0.000
488	A	488	ILE	0	-0.024	-0.022	41.163	0.003	0.003	0.000	0.000	0.000	0.000
489	A	489	LEU	0	-0.016	-0.007	34.440	0.003	0.003	0.000	0.000	0.000	0.000
490	A	490	GLU	-1	-0.834	-0.900	38.649	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	491	LYS	1	0.814	0.892	40.402	0.015	0.015	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.799	-0.858	39.059	0.004	0.004	0.000	0.000	0.000	0.000
493	A	493	TYR	0	-0.033	-0.027	34.229	0.004	0.004	0.000	0.000	0.000	0.000
494	A	494	ILE	0	0.062	0.023	38.221	0.003	0.003	0.000	0.000	0.000	0.000
495	A	495	LYS	1	0.820	0.907	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	ALA	0	-0.022	-0.019	36.555	0.003	0.003	0.000	0.000	0.000	0.000
497	A	497	PHE	0	0.002	-0.006	37.057	0.004	0.004	0.000	0.000	0.000	0.000
498	A	498	GLU	-1	-0.808	-0.895	39.144	0.017	0.017	0.000	0.000	0.000	0.000
499	A	499	LYS	1	0.764	0.861	40.225	-0.019	-0.019	0.000	0.000	0.000	0.000
500	A	500	TYR	0	-0.054	-0.037	35.216	0.002	0.002	0.000	0.000	0.000	0.000
501	A	501	ILE	0	0.012	0.016	39.426	0.003	0.003	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.866	-0.911	42.677	0.023	0.023	0.000	0.000	0.000	0.000
503	A	503	LYS	1	0.777	0.893	37.269	-0.050	-0.050	0.000	0.000	0.000	0.000
504	A	504	PHE	0	-0.016	-0.021	36.743	0.003	0.003	0.000	0.000	0.000	0.000
505	A	505	ASN	0	-0.062	-0.022	41.992	0.000	0.000	0.000	0.000	0.000	0.000
506	A	506	VAL	0	-0.009	0.000	40.252	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	507	SER	0	0.060	0.012	39.973	0.000	0.000	0.000	0.000	0.000	0.000
508	A	508	PRO	0	-0.053	0.001	34.853	0.003	0.003	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.818	-0.895	34.274	0.030	0.030	0.000	0.000	0.000	0.000
510	A	510	ASN	0	-0.054	-0.050	30.344	-0.007	-0.007	0.000	0.000	0.000	0.000
511	A	511	VAL	0	0.008	0.002	31.678	0.005	0.005	0.000	0.000	0.000	0.000
512	A	512	PHE	0	-0.013	-0.014	24.412	-0.003	-0.003	0.000	0.000	0.000	0.000
513	A	513	ILE	0	0.003	0.010	28.322	0.002	0.002	0.000	0.000	0.000	0.000
514	A	514	LEU	0	-0.014	-0.012	23.659	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	515	ARG	1	0.799	0.867	25.660	0.047	0.047	0.000	0.000	0.000	0.000
516	A	516	ASP	-1	-0.803	-0.879	24.850	-0.040	-0.040	0.000	0.000	0.000	0.000
517	A	517	GLY	0	-0.071	-0.034	23.679	-0.006	-0.006	0.000	0.000	0.000	0.000
518	A	518	ARG	1	0.916	0.943	23.781	0.111	0.111	0.000	0.000	0.000	0.000
519	A	519	PHE	0	0.044	0.018	25.861	0.005	0.005	0.000	0.000	0.000	0.000
520	A	520	ILE	0	-0.137	-0.086	28.909	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.692	-0.797	31.698	-0.052	-0.052	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.882	-0.944	33.983	-0.046	-0.046	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.016	-0.017	29.924	0.004	0.004	0.000	0.000	0.000	0.000
524	A	524	GLU	-1	-0.855	-0.930	33.572	-0.040	-0.040	0.000	0.000	0.000	0.000
525	A	525	ILE	0	-0.033	-0.015	36.074	0.005	0.005	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.038	-0.029	33.012	0.004	0.004	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.833	0.924	32.062	0.035	0.035	0.000	0.000	0.000	0.000
528	A	528	ASN	0	-0.020	0.004	34.790	0.004	0.004	0.000	0.000	0.000	0.000
529	A	529	PHE	0	0.024	0.006	37.050	0.003	0.003	0.000	0.000	0.000	0.000
530	A	530	ILE	0	-0.042	-0.021	32.528	0.003	0.003	0.000	0.000	0.000	0.000
531	A	531	SER	0	-0.016	0.006	36.545	0.005	0.005	0.000	0.000	0.000	0.000
532	A	532	TYR	0	-0.071	-0.054	38.533	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	533	ASN	0	-0.033	-0.029	41.143	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	534	ASP	-1	-0.925	-0.962	40.107	0.006	0.006	0.000	0.000	0.000	0.000
535	A	535	THR	0	-0.049	0.002	36.080	0.002	0.002	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.835	0.895	32.432	-0.034	-0.034	0.000	0.000	0.000	0.000
537	A	537	TYR	0	-0.040	-0.048	30.773	0.002	0.002	0.000	0.000	0.000	0.000
538	A	538	THR	0	-0.036	-0.032	25.449	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	539	LEU	0	-0.005	0.011	27.090	0.003	0.003	0.000	0.000	0.000	0.000
540	A	540	VAL	0	-0.013	-0.019	21.569	-0.007	-0.007	0.000	0.000	0.000	0.000
541	A	541	GLU	-1	-0.796	-0.885	22.053	-0.096	-0.096	0.000	0.000	0.000	0.000
542	A	542	VAL	0	0.029	0.013	20.139	0.001	0.001	0.000	0.000	0.000	0.000
543	A	543	ASN	0	0.003	0.004	18.252	0.018	0.018	0.000	0.000	0.000	0.000
544	A	544	LYS	1	0.816	0.881	18.138	0.019	0.019	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.060	-0.042	18.811	0.013	0.013	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.009	-0.020	13.621	-0.041	-0.041	0.000	0.000	0.000	0.000
547	A	547	ASN	0	-0.079	-0.058	15.182	0.066	0.066	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.061	0.060	9.326	-0.055	-0.055	0.000	0.000	0.000	0.000
549	A	549	ASN	0	-0.029	-0.020	8.900	0.159	0.159	0.000	0.000	0.000	0.000
550	A	550	SER	0	0.000	-0.005	4.061	-0.020	0.003	-0.001	-0.005	-0.016	0.000
551	A	551	TYR	0	0.008	0.005	5.758	0.314	0.314	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.820	-0.897	2.601	-5.311	-2.658	2.178	-2.397	-2.434	-0.029
553	A	553	ASP	-1	-0.824	-0.905	5.221	0.436	0.410	-0.001	-0.001	0.027	0.000
554	A	554	LEU	0	-0.026	-0.021	3.642	0.406	0.616	0.004	-0.036	-0.179	0.000
555	A	555	LYS	1	0.807	0.885	7.101	-0.374	-0.374	0.000	0.000	0.000	0.000
556	A	556	GLU	-1	-0.805	-0.890	10.912	0.428	0.428	0.000	0.000	0.000	0.000
557	A	557	TRP	0	-0.032	-0.010	7.173	0.281	0.281	0.000	0.000	0.000	0.000
558	A	558	ILE	0	-0.014	-0.009	9.941	-0.148	-0.148	0.000	0.000	0.000	0.000
559	A	559	ILE	0	-0.024	-0.025	5.030	0.197	0.197	0.000	0.000	0.000	0.000
560	A	560	LYS	1	0.812	0.919	8.329	-0.063	-0.063	0.000	0.000	0.000	0.000
561	A	561	LEU	0	-0.071	-0.040	9.050	-0.164	-0.164	0.000	0.000	0.000	0.000
562	A	562	ASP	-1	-0.793	-0.904	11.340	-0.306	-0.306	0.000	0.000	0.000	0.000
563	A	563	GLU	-1	-0.817	-0.901	14.500	-0.031	-0.031	0.000	0.000	0.000	0.000
564	A	564	ASN	0	-0.002	-0.001	17.191	0.031	0.031	0.000	0.000	0.000	0.000
565	A	565	THR	0	-0.063	-0.034	15.124	0.024	0.024	0.000	0.000	0.000	0.000
566	A	566	TYR	0	0.042	-0.010	12.103	-0.027	-0.027	0.000	0.000	0.000	0.000
567	A	567	ILE	0	-0.040	-0.014	9.875	-0.034	-0.034	0.000	0.000	0.000	0.000
568	A	568	TYR	0	0.003	-0.003	11.157	0.081	0.081	0.000	0.000	0.000	0.000
569	A	569	TYR	0	0.025	-0.014	8.760	-0.092	-0.092	0.000	0.000	0.000	0.000
570	A	570	PRO	0	-0.021	0.015	12.385	0.077	0.077	0.000	0.000	0.000	0.000
571	A	571	LYS	1	0.875	0.934	15.241	-0.279	-0.279	0.000	0.000	0.000	0.000
572	A	572	THR	0	-0.038	-0.035	16.379	-0.051	-0.051	0.000	0.000	0.000	0.000
573	A	573	PHE	0	0.004	0.014	16.911	0.015	0.015	0.000	0.000	0.000	0.000
574	A	574	LEU	0	-0.011	-0.008	18.008	-0.018	-0.018	0.000	0.000	0.000	0.000
575	A	575	ASN	0	0.026	0.007	15.656	0.029	0.029	0.000	0.000	0.000	0.000
576	A	576	GLN	0	0.009	0.013	7.413	0.174	0.174	0.000	0.000	0.000	0.000
577	A	577	LYS	1	0.871	0.930	12.893	-0.011	-0.011	0.000	0.000	0.000	0.000
578	A	578	GLY	0	0.046	0.020	12.832	0.048	0.048	0.000	0.000	0.000	0.000
579	A	579	VAL	0	-0.072	-0.031	13.683	-0.023	-0.023	0.000	0.000	0.000	0.000
580	A	580	GLU	-1	-0.776	-0.863	14.318	-0.236	-0.236	0.000	0.000	0.000	0.000
581	A	581	VAL	0	-0.033	-0.024	15.628	0.020	0.020	0.000	0.000	0.000	0.000
582	A	582	LYS	1	0.896	0.945	16.708	0.110	0.110	0.000	0.000	0.000	0.000
583	A	583	ILE	0	0.034	0.025	19.215	0.009	0.009	0.000	0.000	0.000	0.000
584	A	584	LEU	0	-0.068	-0.033	21.771	-0.015	-0.015	0.000	0.000	0.000	0.000
585	A	585	GLU	-1	-0.732	-0.854	24.631	-0.033	-0.033	0.000	0.000	0.000	0.000
586	A	586	ASN	0	-0.006	0.005	24.946	0.011	0.011	0.000	0.000	0.000	0.000
587	A	587	ASN	0	-0.002	0.023	27.194	0.001	0.001	0.000	0.000	0.000	0.000
588	A	588	THR	0	0.022	0.004	27.103	0.007	0.007	0.000	0.000	0.000	0.000
589	A	589	ASP	-1	-0.819	-0.884	28.830	0.041	0.041	0.000	0.000	0.000	0.000
590	A	590	TYR	0	-0.023	0.007	24.358	0.005	0.005	0.000	0.000	0.000	0.000
591	A	591	THR	0	0.005	-0.026	19.926	-0.008	-0.008	0.000	0.000	0.000	0.000
592	A	592	ILE	0	0.026	0.007	17.584	0.007	0.007	0.000	0.000	0.000	0.000
593	A	593	GLU	-1	-0.772	-0.862	15.603	0.069	0.069	0.000	0.000	0.000	0.000
594	A	594	GLU	-1	-0.816	-0.903	17.709	0.127	0.127	0.000	0.000	0.000	0.000
595	A	595	ILE	0	-0.018	0.010	20.797	0.006	0.006	0.000	0.000	0.000	0.000
596	A	596	ILE	0	-0.021	-0.014	14.849	0.003	0.003	0.000	0.000	0.000	0.000
597	A	597	GLU	-1	-0.816	-0.905	17.364	0.275	0.275	0.000	0.000	0.000	0.000
598	A	598	GLN	0	0.029	0.011	18.376	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	599	ILE	0	0.008	0.010	19.382	-0.004	-0.004	0.000	0.000	0.000	0.000
600	A	600	TYR	0	0.031	0.009	15.344	-0.003	-0.003	0.000	0.000	0.000	0.000
601	A	601	LEU	0	-0.020	0.002	18.599	0.007	0.007	0.000	0.000	0.000	0.000
602	A	602	LEU	0	0.031	0.026	21.455	-0.006	-0.006	0.000	0.000	0.000	0.000
603	A	603	THR	0	-0.119	-0.059	19.021	-0.006	-0.006	0.000	0.000	0.000	0.000
604	A	604	ARG	1	0.739	0.844	17.258	-0.231	-0.231	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.037	0.024	24.068	0.001	0.001	0.000	0.000	0.000	0.000
606	A	606	ALA	0	0.052	0.041	27.246	-0.006	-0.006	0.000	0.000	0.000	0.000
607	A	607	HIS	0	-0.025	-0.013	24.432	0.020	0.020	0.000	0.000	0.000	0.000
608	A	608	SER	0	0.015	0.026	28.203	-0.009	-0.009	0.000	0.000	0.000	0.000
609	A	609	THR	0	-0.005	-0.009	28.858	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	610	PRO	0	0.012	0.023	28.131	0.007	0.007	0.000	0.000	0.000	0.000
611	A	611	TYR	0	-0.034	-0.023	26.475	0.016	0.016	0.000	0.000	0.000	0.000
612	A	612	THR	0	-0.069	-0.032	23.922	0.002	0.002	0.000	0.000	0.000	0.000
613	A	613	ASN	0	-0.020	-0.008	19.323	0.013	0.013	0.000	0.000	0.000	0.000
614	A	614	TYR	0	0.024	0.014	22.795	-0.011	-0.011	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.934	0.956	19.354	-0.044	-0.044	0.000	0.000	0.000	0.000
616	A	616	LEU	0	0.031	0.030	19.513	-0.003	-0.003	0.000	0.000	0.000	0.000
617	A	617	PRO	0	0.078	0.040	21.135	0.011	0.011	0.000	0.000	0.000	0.000
618	A	618	TYR	0	0.049	0.004	23.596	-0.012	-0.012	0.000	0.000	0.000	0.000
619	A	619	PRO	0	0.077	0.041	26.727	-0.005	-0.005	0.000	0.000	0.000	0.000
620	A	620	LEU	0	0.027	0.005	24.115	-0.007	-0.007	0.000	0.000	0.000	0.000
621	A	621	HIS	0	-0.091	-0.028	25.887	-0.007	-0.007	0.000	0.000	0.000	0.000
622	A	622	ILE	0	0.011	0.003	27.505	-0.005	-0.005	0.000	0.000	0.000	0.000
623	A	623	ALA	0	0.015	0.019	30.226	-0.004	-0.004	0.000	0.000	0.000	0.000
624	A	624	ASN	0	-0.034	-0.042	26.903	-0.003	-0.003	0.000	0.000	0.000	0.000
625	A	625	LYS	1	0.806	0.909	30.447	-0.023	-0.023	0.000	0.000	0.000	0.000
626	A	626	VAL	0	0.026	0.007	32.248	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	627	ALA	0	0.017	0.007	33.244	-0.002	-0.002	0.000	0.000	0.000	0.000
628	A	628	LEU	0	-0.079	-0.031	31.265	-0.002	-0.002	0.000	0.000	0.000	0.000
629	A	629	THR	0	0.017	0.007	34.952	-0.001	-0.001	0.000	0.000	0.000	0.000
630	A	630	ASP	-1	-0.778	-0.885	38.277	-0.005	-0.005	0.000	0.000	0.000	0.000
631	A	631	TYR	0	-0.041	-0.028	41.522	0.001	0.001	0.000	0.000	0.000	0.000
632	A	632	GLU	-1	-0.815	-0.890	35.543	0.014	0.014	0.000	0.000	0.000	0.000
633	A	633	TRP	0	0.018	0.009	35.998	0.005	0.005	0.000	0.000	0.000	0.000
634	A	634	LYS	1	0.975	0.992	36.707	-0.008	-0.008	0.000	0.000	0.000	0.000
635	A	635	LEU	0	-0.016	0.003	37.751	0.003	0.003	0.000	0.000	0.000	0.000
636	A	636	TYR	0	-0.115	-0.102	32.906	0.005	0.005	0.000	0.000	0.000	0.000
637	A	637	ILE	0	-0.050	-0.009	32.140	0.005	0.005	0.000	0.000	0.000	0.000
638	A	638	PRO	0	-0.004	0.022	34.809	-0.004	-0.004	0.000	0.000	0.000	0.000
639	A	639	TYR	0	0.033	0.008	37.975	0.001	0.001	0.000	0.000	0.000	0.000

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