FMO DATABASE

FMODB ID: 6GG5Z

Calculation Name: 4WO8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WO8

Chain ID: A

ChEMBL ID:

UniProt ID: P16641

Base Structure: X-ray

Registration Date: 2023-09-27

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	706
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16354478.725976
FMO2-HF: Nuclear repulsion	16075075.232981
FMO2-HF: Total energy	-279403.492995
FMO2-MP2: Total energy	-280214.282033

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:MET)

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

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.
-15.561	-8.223	14.6	-4.257	-17.685	-0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : 0.009

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	VAL	0	-0.005	0.007	2.210	-3.161	-0.750	1.709	-1.159	-2.962	-0.001
4	A	4	GLU	-1	-0.844	-0.935	4.658	-0.243	-0.105	-0.001	-0.019	-0.119	0.000
5	A	5	SER	0	0.030	0.011	8.202	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.057	0.014	10.420	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.041	0.022	11.310	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.009	-0.002	11.632	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	0.006	6.720	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.036	-0.020	10.914	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.002	0.003	14.113	0.018	0.018	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.928	0.964	10.947	0.646	0.646	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.019	-0.008	10.551	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.897	0.935	14.458	0.232	0.232	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.015	-0.003	17.789	0.036	0.036	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.790	-0.865	16.043	-0.386	-0.386	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.924	-0.968	18.338	-0.189	-0.189	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.812	0.884	16.216	0.397	0.397	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.004	0.030	13.341	0.038	0.038	0.000	0.000	0.000	0.000
20	A	20	HIS	0	0.028	0.009	17.525	0.027	0.027	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.042	-0.016	14.473	0.023	0.023	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.022	-0.014	16.387	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.002	-0.025	11.310	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.865	0.953	14.384	0.281	0.281	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.804	0.928	16.499	0.140	0.140	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.019	-0.056	17.518	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.013	0.014	12.501	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.016	-0.011	16.542	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.807	-0.913	18.882	-0.152	-0.152	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.925	-0.956	20.560	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.035	-0.006	16.142	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.004	-0.009	15.093	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.958	0.974	16.998	0.061	0.061	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.828	0.913	19.763	0.031	0.031	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.030	0.001	14.689	0.015	0.015	0.000	0.000	0.000	0.000
36	A	36	GLN	0	-0.026	0.005	14.104	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.025	-0.013	13.608	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.042	-0.020	13.959	0.019	0.019	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.910	0.958	9.061	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.035	-0.052	10.152	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.010	-0.002	11.739	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.022	-0.011	9.644	0.016	0.016	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.005	0.005	7.857	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.005	-0.005	6.350	-0.124	-0.124	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.011	-0.011	6.309	0.006	0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.077	0.026	8.048	0.217	0.217	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.021	0.003	7.439	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.012	-0.014	2.679	-1.029	1.131	0.909	-0.880	-2.189	-0.002
49	A	49	CYS	0	-0.089	0.006	4.128	-0.679	-0.371	0.002	-0.042	-0.268	0.000
50	A	50	VAL	0	0.020	-0.001	6.863	-0.276	-0.276	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.025	0.010	3.049	-0.317	0.472	0.236	-0.313	-0.712	-0.002
52	A	52	THR	0	-0.007	-0.042	4.909	0.110	0.110	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.014	-0.016	6.069	0.284	0.284	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.025	-0.011	8.340	0.153	0.153	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.042	-0.015	5.939	0.127	0.127	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.058	-0.029	8.312	0.253	0.253	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.012	0.005	11.513	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.003	0.005	14.470	0.048	0.048	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.029	-0.006	11.559	0.046	0.046	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.017	0.004	13.497	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.017	-0.014	13.113	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.035	0.048	9.425	-0.093	-0.093	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.871	0.940	6.425	0.315	0.315	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.017	-0.013	8.376	0.013	0.013	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.023	0.015	6.296	0.086	0.086	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.695	-0.823	7.247	0.215	0.215	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.066	0.028	10.154	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.005	-0.001	13.117	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.002	-0.005	11.004	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.035	-0.033	13.015	-0.055	-0.055	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.927	-0.961	16.095	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.020	-0.014	14.161	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.034	-0.035	10.750	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.908	0.956	16.122	-0.031	-0.031	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.826	-0.901	19.067	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.050	-0.016	12.191	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.010	-0.021	10.756	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.767	-0.862	16.703	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.025	0.021	19.866	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.013	-0.005	15.060	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.033	-0.022	17.395	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.005	-0.013	19.705	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.836	-0.869	20.993	-0.110	-0.110	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.008	-0.010	19.117	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.108	-0.069	19.220	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.885	0.953	23.518	0.088	0.088	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.010	0.000	24.869	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	PRO	0	-0.034	-0.023	27.520	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.909	-0.953	31.048	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.028	0.022	26.755	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.922	0.962	27.362	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.061	-0.021	22.383	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.020	-0.012	26.399	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.041	0.040	25.869	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.007	0.027	27.987	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.891	0.921	29.465	-0.027	-0.027	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.046	-0.022	28.620	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.028	-0.008	30.346	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.044	0.016	28.084	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.051	0.036	33.664	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.913	-0.954	37.366	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.055	0.011	35.580	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.947	0.969	39.687	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.035	-0.006	43.289	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.015	0.018	37.310	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.031	-0.029	41.781	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.025	0.018	36.675	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.006	-0.022	41.123	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.802	-0.909	41.023	-0.020	-0.020	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.011	-0.001	36.225	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ASN	0	-0.008	-0.004	40.200	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.047	-0.036	42.221	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.021	0.004	41.774	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.060	0.019	43.192	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.075	-0.019	43.293	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.025	0.019	39.813	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.019	-0.008	35.593	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.016	-0.013	34.689	0.003	0.003	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.035	-0.020	32.072	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.005	-0.013	32.437	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.942	0.974	21.838	0.047	0.047	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.007	0.009	27.653	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.895	0.959	18.928	0.043	0.043	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.011	0.013	23.156	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.013	0.003	19.217	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.901	0.966	19.372	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.025	-0.018	15.205	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.034	-0.021	17.000	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.928	-0.987	16.886	0.114	0.114	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.010	-0.008	16.546	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.015	0.002	12.855	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.058	0.027	9.290	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.012	0.009	8.270	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.005	-0.004	5.956	-0.206	-0.206	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.012	-0.017	2.346	-1.739	-1.342	4.979	-1.704	-3.671	0.002
136	A	136	THR	0	-0.023	-0.019	2.941	-5.241	-4.765	0.519	0.441	-1.437	-0.012
137	A	137	LEU	0	-0.074	-0.006	5.391	0.140	0.149	-0.001	-0.006	-0.003	0.000
138	A	138	THR	0	0.050	0.025	5.316	-0.258	-0.258	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.993	0.984	7.501	-0.395	-0.395	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.930	-0.968	9.783	0.305	0.305	0.000	0.000	0.000	0.000
141	A	141	THR	0	0.071	0.046	9.942	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.884	0.965	6.497	-0.380	-0.380	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.030	0.011	12.020	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.916	-0.957	15.005	0.201	0.201	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.067	-0.030	13.405	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.837	-0.919	16.022	0.105	0.105	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.007	0.002	17.830	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.916	0.975	19.513	-0.141	-0.141	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.002	-0.004	17.722	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.018	0.009	21.746	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.010	-0.005	23.692	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.034	-0.026	24.950	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.046	-0.036	23.370	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	HIS	0	-0.018	-0.001	27.285	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.049	-0.018	29.629	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.059	-0.016	28.865	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.041	0.026	32.281	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.047	0.021	35.317	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.975	-0.987	36.405	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.052	-0.063	31.756	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.807	-0.894	32.226	0.027	0.027	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.025	-0.030	31.895	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.036	0.007	28.985	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	TYR	0	-0.041	-0.057	19.982	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.002	-0.014	24.703	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.036	0.031	20.982	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.007	-0.011	16.458	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.048	-0.030	17.522	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.014	0.006	19.737	0.003	0.003	0.000	0.000	0.000	0.000
170	A	170	MET	0	-0.036	0.013	22.601	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.038	0.028	24.446	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.939	-0.999	25.120	-0.032	-0.032	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.910	-0.951	26.114	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.886	-0.951	27.359	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.929	0.960	21.147	0.029	0.029	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.008	-0.002	24.622	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.995	1.002	26.576	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.027	-0.022	25.152	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.017	-0.008	22.446	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.019	0.000	24.590	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.979	-0.984	28.048	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.087	-0.038	24.971	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	PHE	0	0.000	-0.021	24.878	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.015	0.009	20.343	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.019	0.022	14.656	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.970	0.962	16.397	0.133	0.133	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.001	0.002	11.600	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.924	-0.971	12.869	-0.266	-0.266	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.803	-0.891	11.930	-0.469	-0.469	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.020	-0.034	9.527	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.031	0.025	8.117	-0.245	-0.245	0.000	0.000	0.000	0.000
192	A	192	LEU	0	0.006	0.050	6.712	-0.351	-0.351	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.856	0.923	5.979	0.689	0.689	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.842	-0.913	3.867	-2.764	-2.417	0.005	-0.111	-0.240	0.000
195	A	195	ALA	0	-0.058	-0.025	2.609	-4.015	-2.868	1.309	-0.923	-1.534	-0.012
196	A	196	GLY	0	0.037	0.000	2.776	1.490	1.908	3.096	-1.313	-2.201	0.000
197	A	197	GLY	0	0.005	-0.002	3.203	1.787	-0.150	0.124	2.206	-0.393	-0.001
198	A	198	TYR	0	-0.001	0.014	6.164	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.005	0.008	2.424	-1.195	-0.520	1.714	-0.434	-1.956	-0.002
200	A	200	ASP	-1	-0.827	-0.925	6.676	0.596	0.596	0.000	0.000	0.000	0.000
201	A	201	TRP	0	-0.012	0.036	9.696	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.010	-0.019	12.105	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	THR	0	-0.042	-0.050	12.358	0.016	0.016	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.070	0.025	12.907	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.806	0.916	8.692	-0.192	-0.192	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.091	0.043	16.080	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.052	-0.011	19.661	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.010	0.011	22.491	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.011	0.004	25.643	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	ASN	0	0.018	0.001	28.825	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LYS	1	0.919	0.935	32.213	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.062	-0.028	35.499	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.930	0.984	31.984	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.007	0.013	32.141	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.008	-0.015	28.218	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.016	0.008	23.917	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	VAL	0	0.008	-0.001	22.115	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.100	-0.045	17.765	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.023	0.002	16.571	0.007	0.007	0.000	0.000	0.000	0.000
220	A	220	ASN	0	-0.059	-0.058	12.634	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.943	-0.964	12.965	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	222	GLU	-1	-0.897	-0.960	10.985	-0.118	-0.118	0.000	0.000	0.000	0.000
223	A	223	ASP	-1	-0.876	-0.939	11.499	0.166	0.166	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.010	0.003	12.194	-0.039	-0.039	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.023	0.020	15.576	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.862	0.946	15.155	0.012	0.012	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.025	0.019	19.991	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ILE	0	-0.031	-0.032	21.657	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	229	SER	0	0.009	0.023	25.682	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.032	-0.036	27.193	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.070	0.057	30.955	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.979	0.979	33.540	0.031	0.031	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.031	0.017	36.469	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.061	0.041	36.564	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.063	0.045	38.239	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.010	-0.018	33.183	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.029	0.021	35.654	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ALA	0	0.039	0.011	37.260	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.039	0.001	31.657	0.002	0.002	0.000	0.000	0.000	0.000
240	A	240	TYR	0	0.008	-0.022	31.351	0.002	0.002	0.000	0.000	0.000	0.000
241	A	241	LYS	1	0.868	0.939	33.041	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.931	0.996	32.883	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.025	-0.007	26.616	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.027	-0.017	30.327	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.868	-0.948	32.069	0.017	0.017	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.027	0.028	29.878	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	ILE	0	-0.027	-0.010	25.139	0.006	0.006	0.000	0.000	0.000	0.000
248	A	248	GLN	0	-0.025	0.011	28.859	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.912	-0.966	31.598	0.031	0.031	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.025	0.000	25.365	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.084	-0.071	27.019	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.902	0.962	28.084	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	253	SER	0	-0.018	-0.002	27.205	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.052	-0.018	22.343	0.009	0.009	0.000	0.000	0.000	0.000
255	A	255	LYS	1	0.957	0.986	22.776	-0.086	-0.086	0.000	0.000	0.000	0.000
256	A	256	PHE	0	0.019	0.002	21.252	0.010	0.010	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.023	0.013	18.800	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.018	-0.015	20.763	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ASN	0	0.023	0.022	21.161	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	260	ASP	-1	-0.790	-0.904	24.500	0.026	0.026	0.000	0.000	0.000	0.000
261	A	261	ARG	1	0.824	0.910	20.153	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.004	-0.021	18.629	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.053	0.024	22.041	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.066	-0.027	21.168	0.010	0.010	0.000	0.000	0.000	0.000
265	A	265	ILE	0	-0.021	-0.003	15.460	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.000	0.020	15.390	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	PHE	0	0.062	0.033	5.930	-0.041	-0.041	0.000	0.000	0.000	0.000
268	A	268	CYS	0	-0.001	0.034	10.871	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.089	0.036	12.081	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.031	-0.047	15.272	0.007	0.007	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.072	-0.047	15.720	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	0.076	0.056	16.755	0.013	0.013	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.042	0.011	19.589	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	THR	0	-0.020	-0.021	23.278	0.006	0.006	0.000	0.000	0.000	0.000
275	A	275	THR	0	-0.088	-0.036	20.290	0.006	0.006	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.013	-0.006	21.860	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.709	0.815	22.062	0.056	0.056	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.019	0.012	24.921	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	SER	0	0.011	-0.027	27.277	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.006	0.012	29.348	0.004	0.004	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.029	0.003	27.367	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.008	-0.007	32.203	0.005	0.005	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.922	0.962	35.050	0.036	0.036	0.000	0.000	0.000	0.000
284	A	284	ILE	0	0.017	0.013	34.315	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.047	0.016	37.933	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.009	0.017	38.968	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.023	0.010	37.201	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.048	-0.037	34.872	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.095	-0.041	35.966	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.016	-0.005	38.622	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	PRO	0	-0.004	-0.008	37.553	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	292	ASN	0	0.018	0.033	36.378	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	293	PHE	0	0.065	0.045	31.734	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LYS	1	0.936	0.959	27.443	0.100	0.100	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.810	-0.918	32.347	-0.072	-0.072	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.027	-0.006	34.375	0.004	0.004	0.000	0.000	0.000	0.000
297	A	297	CYS	0	-0.039	0.008	31.984	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.903	-0.942	30.088	-0.064	-0.064	0.000	0.000	0.000	0.000
299	A	299	LYS	1	0.895	0.944	32.184	0.053	0.053	0.000	0.000	0.000	0.000
300	A	300	HIS	0	-0.068	-0.034	35.272	0.006	0.006	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.001	-0.003	32.169	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	-0.028	-0.004	30.661	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	GLN	0	-0.061	-0.038	24.532	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	PRO	0	0.008	0.006	28.016	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.895	0.935	21.102	0.093	0.093	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.043	0.025	26.580	0.008	0.008	0.000	0.000	0.000	0.000
307	A	307	THR	0	0.007	0.004	26.582	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	308	HIS	0	0.023	0.003	27.418	0.008	0.008	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.036	0.021	26.881	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.922	-0.957	26.085	-0.085	-0.085	0.000	0.000	0.000	0.000
311	A	311	HIS	1	0.806	0.882	29.528	0.076	0.076	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.042	0.022	33.190	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.885	-0.943	35.908	-0.075	-0.075	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.016	-0.007	36.960	0.000	0.000	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.060	-0.014	36.078	0.003	0.003	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.062	0.027	35.469	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.013	-0.024	35.412	0.004	0.004	0.000	0.000	0.000	0.000
318	A	318	ILE	0	-0.007	0.003	32.264	0.004	0.004	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.029	-0.004	30.278	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.760	-0.832	26.815	-0.063	-0.063	0.000	0.000	0.000	0.000
321	A	321	LEU	0	-0.017	-0.008	28.845	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	322	SER	0	0.007	-0.012	26.308	0.002	0.002	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.067	0.051	26.630	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.840	0.928	26.445	0.047	0.047	0.000	0.000	0.000	0.000
325	A	325	ARG	1	0.932	0.976	25.491	0.033	0.033	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.887	0.958	21.494	0.051	0.051	0.000	0.000	0.000	0.000
327	A	327	LEU	0	0.034	0.038	22.223	0.009	0.009	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.006	-0.003	25.082	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.084	-0.034	28.091	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	330	THR	0	0.025	0.013	29.078	0.002	0.002	0.000	0.000	0.000	0.000
331	A	331	GLU	-1	-0.759	-0.898	28.013	0.009	0.009	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.014	0.018	30.325	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.810	-0.908	32.439	-0.011	-0.011	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.033	-0.013	28.701	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	VAL	0	-0.020	-0.013	30.782	-0.005	-0.005	0.000	0.000	0.000	0.000
336	A	336	THR	0	0.003	-0.012	32.435	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	GLU	-1	-0.861	-0.941	30.207	-0.039	-0.039	0.000	0.000	0.000	0.000
338	A	338	MET	0	-0.052	-0.024	30.910	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	339	HIS	0	0.005	-0.003	32.894	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	SER	0	-0.005	-0.009	36.302	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.029	0.015	35.469	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	VAL	0	-0.014	-0.021	33.496	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	343	ARG	1	0.879	0.941	36.301	0.021	0.021	0.000	0.000	0.000	0.000
344	A	344	ALA	0	0.022	0.020	39.529	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.033	-0.019	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.015	-0.016	37.645	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	GLU	-1	-0.845	-0.923	40.524	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.043	-0.014	40.610	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.736	-0.868	40.596	-0.046	-0.046	0.000	0.000	0.000	0.000
350	A	350	VAL	0	-0.014	-0.002	42.694	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	MET	0	-0.016	-0.015	45.855	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.040	-0.005	42.385	0.000	0.000	0.000	0.000	0.000	0.000
353	A	353	GLN	0	-0.016	-0.038	43.276	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.971	-0.971	47.566	-0.025	-0.025	0.000	0.000	0.000	0.000
355	A	355	TYR	0	-0.079	-0.057	50.051	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ASN	0	-0.077	-0.064	48.129	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.982	1.002	50.759	0.025	0.025	0.000	0.000	0.000	0.000
358	A	358	GLY	0	-0.015	-0.006	52.364	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	ALA	0	-0.046	-0.006	51.065	0.001	0.001	0.000	0.000	0.000	0.000
360	A	360	PRO	0	0.004	-0.006	52.061	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	GLU	-1	-0.863	-0.933	47.544	-0.045	-0.045	0.000	0.000	0.000	0.000
362	A	362	GLY	0	-0.041	-0.020	46.079	0.000	0.000	0.000	0.000	0.000	0.000
363	A	363	VAL	0	-0.035	-0.023	46.808	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	364	MET	0	-0.098	-0.022	43.621	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	PRO	0	0.054	0.058	43.915	0.002	0.002	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.041	-0.030	45.887	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.693	-0.806	43.526	-0.042	-0.042	0.000	0.000	0.000	0.000
368	A	368	PRO	0	0.048	0.008	47.401	0.001	0.001	0.000	0.000	0.000	0.000
369	A	369	LEU	0	0.044	0.025	50.455	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.006	-0.004	52.643	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	TYR	0	0.025	0.017	42.883	0.000	0.000	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.017	-0.015	46.277	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	ALA	0	0.016	0.004	49.095	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.979	0.996	48.439	0.025	0.025	0.000	0.000	0.000	0.000
375	A	375	LEU	0	-0.010	-0.003	43.960	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.032	-0.012	47.431	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	377	GLU	-1	-0.984	-0.987	50.032	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	378	GLY	0	-0.004	0.014	47.750	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	ALA	0	-0.050	-0.021	48.815	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	SER	0	-0.039	-0.007	50.661	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ILE	0	0.050	0.011	53.682	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.889	-0.949	56.943	-0.022	-0.022	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.908	0.946	52.289	0.029	0.029	0.000	0.000	0.000	0.000
384	A	384	CYS	0	-0.099	-0.016	52.027	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	TYR	0	0.061	0.029	54.826	0.001	0.001	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.000	-0.009	52.139	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.975	0.975	53.333	0.026	0.026	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.871	0.955	55.638	0.024	0.024	0.000	0.000	0.000	0.000
389	A	389	TYR	0	-0.054	-0.102	59.065	0.001	0.001	0.000	0.000	0.000	0.000
390	A	390	LEU	0	-0.040	-0.011	54.814	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	THR	0	0.045	0.020	58.897	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.045	0.005	61.072	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	GLU	-1	-0.870	-0.934	62.189	-0.019	-0.019	0.000	0.000	0.000	0.000
394	A	394	ILE	0	-0.022	0.000	60.108	0.000	0.000	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.003	-0.012	57.189	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	396	LYS	1	0.929	0.966	60.026	0.018	0.018	0.000	0.000	0.000	0.000
397	A	397	LYS	1	0.878	0.956	62.690	0.020	0.020	0.000	0.000	0.000	0.000
398	A	398	TYR	0	0.003	-0.016	60.168	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.829	-0.888	56.487	-0.027	-0.027	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.009	0.010	57.290	0.001	0.001	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.886	0.958	58.615	0.024	0.024	0.000	0.000	0.000	0.000
402	A	402	ARG	1	0.853	0.913	51.653	0.032	0.032	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.111	-0.101	58.391	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.005	-0.006	59.518	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	HIS	0	-0.051	-0.033	57.115	0.000	0.000	0.000	0.000	0.000	0.000
406	A	406	GLY	0	0.014	0.006	55.047	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	ALA	0	-0.015	-0.003	54.121	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	THR	0	0.039	-0.011	52.752	0.002	0.002	0.000	0.000	0.000	0.000
409	A	409	LEU	0	0.038	0.008	54.627	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	ALA	0	0.023	0.008	51.047	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	HIS	0	0.004	-0.004	48.847	0.000	0.000	0.000	0.000	0.000	0.000
412	A	412	MET	0	-0.037	0.007	50.047	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	413	ILE	0	0.006	0.003	50.789	0.000	0.000	0.000	0.000	0.000	0.000
414	A	414	ARG	1	0.794	0.868	41.124	0.047	0.047	0.000	0.000	0.000	0.000
415	A	415	ASN	0	-0.018	-0.017	45.659	0.000	0.000	0.000	0.000	0.000	0.000
416	A	416	GLY	0	0.015	0.001	45.981	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	417	ALA	0	-0.009	-0.001	46.908	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	TYR	0	-0.047	-0.065	41.239	0.000	0.000	0.000	0.000	0.000	0.000
419	A	419	ASN	0	-0.072	-0.046	41.900	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	420	ASN	0	0.020	0.008	44.398	0.001	0.001	0.000	0.000	0.000	0.000
421	A	421	ARG	1	0.953	0.966	44.358	0.041	0.041	0.000	0.000	0.000	0.000
422	A	422	SER	0	-0.026	-0.003	47.237	0.000	0.000	0.000	0.000	0.000	0.000
423	A	423	ILE	0	0.002	-0.007	48.850	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	CYS	0	-0.008	-0.004	52.023	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	PRO	0	0.042	0.035	51.784	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	426	ARG	1	0.859	0.929	48.988	0.040	0.040	0.000	0.000	0.000	0.000
427	A	427	THR	0	-0.004	-0.033	52.122	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	GLY	0	0.052	0.011	52.854	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	GLU	-1	-0.729	-0.832	53.875	-0.033	-0.033	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.054	0.020	56.959	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLU	-1	-0.802	-0.887	60.350	-0.026	-0.026	0.000	0.000	0.000	0.000
432	A	432	CYS	0	-0.007	0.013	57.475	0.001	0.001	0.000	0.000	0.000	0.000
433	A	433	TYR	0	0.003	-0.005	57.932	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	SER	0	-0.090	-0.040	62.745	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	THR	0	0.024	-0.003	62.060	0.001	0.001	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.030	-0.026	58.193	0.001	0.001	0.000	0.000	0.000	0.000
437	A	437	ILE	0	0.021	0.021	62.511	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	ASP	-1	-0.848	-0.931	65.228	-0.021	-0.021	0.000	0.000	0.000	0.000
439	A	439	TYR	0	-0.082	-0.051	56.278	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	LEU	0	-0.018	-0.033	58.202	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	ASP	-1	-0.786	-0.843	61.991	-0.022	-0.022	0.000	0.000	0.000	0.000
442	A	442	PRO	0	0.024	0.022	64.311	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	LEU	0	0.005	0.010	57.544	0.000	0.000	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.052	-0.031	61.844	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	445	CYS	0	-0.051	-0.027	63.248	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ASP	-1	-0.766	-0.812	62.860	-0.023	-0.023	0.000	0.000	0.000	0.000
447	A	447	TYR	0	-0.027	-0.023	56.447	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	448	HIS	0	-0.121	-0.084	60.836	0.000	0.000	0.000	0.000	0.000	0.000
449	A	449	GLY	0	-0.020	0.018	64.252	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	VAL	0	-0.049	-0.022	67.136	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.931	0.944	69.558	0.019	0.019	0.000	0.000	0.000	0.000
452	A	452	ASH	0	-0.029	-0.046	70.015	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	SER	0	-0.006	0.004	72.838	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	ALA	0	0.011	0.005	75.259	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	PHE	0	-0.049	-0.025	77.016	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	LYS	1	0.951	0.977	74.382	0.020	0.020	0.000	0.000	0.000	0.000
457	A	457	HIS	0	-0.009	-0.010	68.542	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	PRO	0	-0.020	0.001	72.076	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	ALA	0	0.046	0.020	71.645	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	PRO	0	0.009	-0.010	68.574	0.000	0.000	0.000	0.000	0.000	0.000
461	A	461	THR	0	-0.033	0.002	70.356	0.001	0.001	0.000	0.000	0.000	0.000
462	A	462	PHE	0	0.025	0.001	66.148	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.060	0.050	70.424	0.000	0.000	0.000	0.000	0.000	0.000
464	A	464	ASP	-1	-0.837	-0.906	73.498	-0.023	-0.023	0.000	0.000	0.000	0.000
465	A	465	LEU	0	-0.015	-0.027	69.015	0.000	0.000	0.000	0.000	0.000	0.000
466	A	466	SER	0	-0.080	-0.037	72.238	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	LYS	1	0.938	0.972	74.858	0.020	0.020	0.000	0.000	0.000	0.000
468	A	468	LEU	0	-0.009	0.002	69.627	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	PRO	0	-0.023	-0.003	72.730	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	PHE	0	0.045	0.012	68.073	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	GLY	0	0.040	0.007	70.531	0.000	0.000	0.000	0.000	0.000	0.000
472	A	472	ASP	-1	-0.931	-0.970	66.552	-0.029	-0.029	0.000	0.000	0.000	0.000
473	A	473	LEU	0	-0.027	-0.023	64.849	0.001	0.001	0.000	0.000	0.000	0.000
474	A	474	ASP	-1	-0.728	-0.901	63.571	-0.029	-0.029	0.000	0.000	0.000	0.000
475	A	475	PRO	0	0.024	0.023	65.978	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	476	THR	0	-0.074	-0.023	66.772	0.000	0.000	0.000	0.000	0.000	0.000
477	A	477	GLY	0	0.073	0.028	64.865	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	LYS	1	0.842	0.919	57.813	0.033	0.033	0.000	0.000	0.000	0.000
479	A	479	PHE	0	-0.042	0.006	61.620	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	ILE	0	-0.010	0.020	59.848	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	481	VAL	0	-0.070	-0.048	53.766	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	SER	0	-0.010	-0.005	54.820	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	483	THR	0	0.056	0.034	57.277	0.001	0.001	0.000	0.000	0.000	0.000
484	A	484	ARG	1	0.932	0.963	51.618	0.042	0.042	0.000	0.000	0.000	0.000
485	A	485	VAL	0	0.013	0.014	57.805	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	ARG	1	0.847	0.908	54.690	0.036	0.036	0.000	0.000	0.000	0.000
487	A	487	VAL	0	-0.007	-0.007	57.765	0.001	0.001	0.000	0.000	0.000	0.000
488	A	488	GLY	0	0.031	0.035	56.079	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	489	ARG	1	0.856	0.929	56.461	0.034	0.034	0.000	0.000	0.000	0.000
490	A	490	SER	0	0.028	-0.001	56.507	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	491	VAL	0	-0.016	-0.015	57.033	0.001	0.001	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.943	-0.986	58.903	-0.028	-0.028	0.000	0.000	0.000	0.000
493	A	493	GLY	0	0.004	-0.002	60.475	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	PHE	0	-0.034	-0.007	54.360	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	495	LEU	0	0.047	0.028	52.798	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	PHE	0	-0.007	0.012	52.632	-0.001	-0.001	0.000	0.000	0.000	0.000
497	A	497	PRO	0	0.043	-0.003	48.094	-0.001	-0.001	0.000	0.000	0.000	0.000
498	A	498	THR	0	0.010	0.020	47.220	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	499	ILE	0	0.037	0.014	46.971	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	500	MET	0	-0.066	0.006	48.746	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	501	SER	0	0.068	0.051	47.564	-0.003	-0.003	0.000	0.000	0.000	0.000
502	A	502	LYS	1	0.997	0.987	41.387	0.064	0.064	0.000	0.000	0.000	0.000
503	A	503	THR	0	0.036	0.001	46.162	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	504	ASP	-1	-0.819	-0.897	49.086	-0.041	-0.041	0.000	0.000	0.000	0.000
505	A	505	ARG	1	0.860	0.916	45.058	0.055	0.055	0.000	0.000	0.000	0.000
506	A	506	ILE	0	0.011	0.013	45.642	0.000	0.000	0.000	0.000	0.000	0.000
507	A	507	LYS	1	0.981	0.994	49.130	0.037	0.037	0.000	0.000	0.000	0.000
508	A	508	LEU	0	-0.002	-0.004	51.792	0.001	0.001	0.000	0.000	0.000	0.000
509	A	509	GLU	-1	-0.839	-0.908	47.283	-0.056	-0.056	0.000	0.000	0.000	0.000
510	A	510	GLN	0	-0.029	0.004	51.279	0.002	0.002	0.000	0.000	0.000	0.000
511	A	511	VAL	0	-0.006	0.007	53.495	0.001	0.001	0.000	0.000	0.000	0.000
512	A	512	ILE	0	0.016	-0.008	53.254	0.001	0.001	0.000	0.000	0.000	0.000
513	A	513	SER	0	-0.057	-0.044	51.600	0.001	0.001	0.000	0.000	0.000	0.000
514	A	514	GLY	0	0.015	0.009	53.683	0.000	0.000	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.015	0.008	56.683	0.001	0.001	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.048	-0.042	53.025	0.001	0.001	0.000	0.000	0.000	0.000
517	A	517	LYS	1	0.920	0.956	51.011	0.049	0.049	0.000	0.000	0.000	0.000
518	A	518	GLY	0	0.012	0.026	56.335	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	LEU	0	-0.065	-0.016	57.658	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	THR	0	0.049	0.019	60.273	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	521	GLY	0	0.020	0.002	62.832	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	GLU	-1	-0.842	-0.937	61.782	-0.034	-0.034	0.000	0.000	0.000	0.000
523	A	523	HIS	1	0.766	0.885	59.576	0.033	0.033	0.000	0.000	0.000	0.000
524	A	524	ALA	0	0.032	0.036	58.357	-0.001	-0.001	0.000	0.000	0.000	0.000
525	A	525	GLY	0	0.026	-0.011	54.905	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	THR	0	-0.060	0.001	49.302	0.000	0.000	0.000	0.000	0.000	0.000
527	A	527	TYR	0	-0.075	-0.068	48.078	0.000	0.000	0.000	0.000	0.000	0.000
528	A	528	TYR	0	0.012	-0.012	44.769	0.000	0.000	0.000	0.000	0.000	0.000
529	A	529	PRO	0	0.030	0.025	44.774	0.000	0.000	0.000	0.000	0.000	0.000
530	A	530	LEU	0	-0.004	-0.036	40.472	-0.003	-0.003	0.000	0.000	0.000	0.000
531	A	531	THR	0	-0.085	-0.029	39.736	-0.004	-0.004	0.000	0.000	0.000	0.000
532	A	532	ASP	-1	-0.912	-0.938	39.592	-0.079	-0.079	0.000	0.000	0.000	0.000
533	A	533	MET	0	-0.022	0.015	39.640	0.002	0.002	0.000	0.000	0.000	0.000
534	A	534	LYS	1	1.045	1.020	39.424	0.068	0.068	0.000	0.000	0.000	0.000
535	A	535	GLU	-1	-0.925	-0.995	34.265	-0.107	-0.107	0.000	0.000	0.000	0.000
536	A	536	GLU	-1	-0.922	-0.959	37.660	-0.076	-0.076	0.000	0.000	0.000	0.000
537	A	537	ASP	-1	-0.903	-0.953	39.918	-0.068	-0.068	0.000	0.000	0.000	0.000
538	A	538	ARG	1	0.861	0.917	36.242	0.095	0.095	0.000	0.000	0.000	0.000
539	A	539	LYS	1	0.962	0.988	34.965	0.095	0.095	0.000	0.000	0.000	0.000
540	A	540	GLN	0	0.000	0.009	38.618	0.001	0.001	0.000	0.000	0.000	0.000
541	A	541	LEU	0	0.029	0.005	41.962	0.003	0.003	0.000	0.000	0.000	0.000
542	A	542	VAL	0	-0.026	-0.007	37.550	0.003	0.003	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.927	-0.951	39.873	-0.074	-0.074	0.000	0.000	0.000	0.000
544	A	544	ASP	-1	-0.819	-0.898	41.954	-0.057	-0.057	0.000	0.000	0.000	0.000
545	A	545	HIS	0	-0.131	-0.065	42.270	0.003	0.003	0.000	0.000	0.000	0.000
546	A	546	PHE	0	-0.057	-0.046	44.338	0.003	0.003	0.000	0.000	0.000	0.000
547	A	547	LEU	0	-0.017	-0.017	38.457	0.002	0.002	0.000	0.000	0.000	0.000
548	A	548	PHE	0	0.008	0.018	42.260	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	LYS	1	0.966	0.969	37.005	0.076	0.076	0.000	0.000	0.000	0.000
550	A	550	ASN	0	-0.031	-0.024	34.913	0.003	0.003	0.000	0.000	0.000	0.000
551	A	551	ASP	-1	-0.916	-0.970	36.512	-0.075	-0.075	0.000	0.000	0.000	0.000
552	A	552	ASP	-1	-0.801	-0.902	37.658	-0.053	-0.053	0.000	0.000	0.000	0.000
553	A	553	PRO	0	-0.031	-0.019	38.619	0.001	0.001	0.000	0.000	0.000	0.000
554	A	554	VAL	0	0.004	0.002	40.185	0.002	0.002	0.000	0.000	0.000	0.000
555	A	555	LEU	0	0.014	0.019	43.654	0.002	0.002	0.000	0.000	0.000	0.000
556	A	556	ARG	1	0.866	0.918	35.711	0.066	0.066	0.000	0.000	0.000	0.000
557	A	557	ASP	-1	-0.833	-0.896	40.338	-0.055	-0.055	0.000	0.000	0.000	0.000
558	A	558	ALA	0	-0.011	0.000	42.639	0.002	0.002	0.000	0.000	0.000	0.000
559	A	559	GLY	0	0.029	0.007	43.496	0.002	0.002	0.000	0.000	0.000	0.000
560	A	560	GLY	0	0.013	-0.002	44.182	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	TYR	0	-0.003	0.019	39.260	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	562	ARG	1	0.815	0.906	39.744	0.047	0.047	0.000	0.000	0.000	0.000
563	A	563	ASP	-1	-0.877	-0.946	39.756	-0.060	-0.060	0.000	0.000	0.000	0.000
564	A	564	TRP	0	-0.007	0.026	36.145	0.003	0.003	0.000	0.000	0.000	0.000
565	A	565	PRO	0	0.015	-0.003	37.560	-0.003	-0.003	0.000	0.000	0.000	0.000
566	A	566	VAL	0	0.037	-0.009	40.258	0.002	0.002	0.000	0.000	0.000	0.000
567	A	567	GLY	0	0.018	0.012	42.916	0.002	0.002	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.744	0.873	42.581	0.064	0.064	0.000	0.000	0.000	0.000
569	A	569	GLY	0	0.077	0.030	44.943	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	570	ILE	0	-0.061	-0.002	44.613	0.002	0.002	0.000	0.000	0.000	0.000
571	A	571	PHE	0	0.026	0.021	47.785	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	572	HIS	1	0.885	0.942	47.900	0.054	0.054	0.000	0.000	0.000	0.000
573	A	573	ASN	0	0.041	0.003	52.438	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	ASN	0	0.052	0.012	53.648	-0.003	-0.003	0.000	0.000	0.000	0.000
575	A	575	SER	0	-0.012	-0.004	53.841	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	576	LYS	1	0.827	0.923	47.666	0.056	0.056	0.000	0.000	0.000	0.000
577	A	577	THR	0	-0.001	0.001	53.347	0.000	0.000	0.000	0.000	0.000	0.000
578	A	578	PHE	0	-0.005	-0.009	55.563	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	LEU	0	0.007	0.002	49.205	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	580	VAL	0	-0.012	-0.013	52.246	0.002	0.002	0.000	0.000	0.000	0.000
581	A	581	TRP	0	-0.067	-0.012	46.326	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	582	VAL	0	0.010	-0.009	48.868	0.003	0.003	0.000	0.000	0.000	0.000
583	A	583	CYS	0	-0.020	-0.014	47.759	-0.003	-0.003	0.000	0.000	0.000	0.000
584	A	584	GLU	-1	-0.880	-0.939	45.169	-0.055	-0.055	0.000	0.000	0.000	0.000
585	A	585	GLU	-1	-0.922	-0.962	46.949	-0.044	-0.044	0.000	0.000	0.000	0.000
586	A	586	ASP	-1	-0.850	-0.931	49.103	-0.038	-0.038	0.000	0.000	0.000	0.000
587	A	587	HIS	0	-0.013	-0.031	51.227	-0.001	-0.001	0.000	0.000	0.000	0.000
588	A	588	MET	0	-0.003	0.009	52.430	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	589	ARG	1	0.922	0.985	50.414	0.046	0.046	0.000	0.000	0.000	0.000
590	A	590	ILE	0	0.007	0.008	53.549	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	591	ILE	0	-0.013	-0.021	51.794	0.001	0.001	0.000	0.000	0.000	0.000
592	A	592	SER	0	-0.031	-0.003	55.940	-0.001	-0.001	0.000	0.000	0.000	0.000
593	A	593	MET	0	-0.006	-0.020	51.549	0.000	0.000	0.000	0.000	0.000	0.000
594	A	594	GLN	0	0.062	0.031	56.844	0.000	0.000	0.000	0.000	0.000	0.000
595	A	595	GLN	0	0.035	0.014	53.216	0.001	0.001	0.000	0.000	0.000	0.000
596	A	596	GLY	0	0.001	-0.002	57.664	0.001	0.001	0.000	0.000	0.000	0.000
597	A	597	GLY	0	0.070	0.031	60.446	-0.001	-0.001	0.000	0.000	0.000	0.000
598	A	598	ASN	0	0.048	0.025	63.104	0.001	0.001	0.000	0.000	0.000	0.000
599	A	599	LEU	0	0.034	0.017	63.389	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	600	ALA	0	0.011	0.018	64.964	0.000	0.000	0.000	0.000	0.000	0.000
601	A	601	ALA	0	0.013	0.005	64.999	0.000	0.000	0.000	0.000	0.000	0.000
602	A	602	VAL	0	-0.031	-0.003	60.202	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	603	TYR	0	0.010	-0.041	62.589	-0.001	-0.001	0.000	0.000	0.000	0.000
604	A	604	LYS	1	0.909	0.950	64.665	0.028	0.028	0.000	0.000	0.000	0.000
605	A	605	ARG	1	0.824	0.935	59.242	0.035	0.035	0.000	0.000	0.000	0.000
606	A	606	LEU	0	0.001	-0.002	59.377	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	607	ILE	0	-0.004	0.010	62.207	0.000	0.000	0.000	0.000	0.000	0.000
608	A	608	GLU	-1	-0.849	-0.919	65.337	-0.029	-0.029	0.000	0.000	0.000	0.000
609	A	609	GLY	0	0.000	0.004	61.502	0.000	0.000	0.000	0.000	0.000	0.000
610	A	610	ILE	0	-0.024	-0.018	61.182	0.000	0.000	0.000	0.000	0.000	0.000
611	A	611	ASN	0	-0.004	-0.005	62.665	0.000	0.000	0.000	0.000	0.000	0.000
612	A	612	ALA	0	-0.047	-0.017	63.192	0.000	0.000	0.000	0.000	0.000	0.000
613	A	613	ILE	0	0.027	0.001	57.964	0.000	0.000	0.000	0.000	0.000	0.000
614	A	614	GLY	0	-0.001	-0.012	61.688	0.000	0.000	0.000	0.000	0.000	0.000
615	A	615	LYS	1	0.892	0.959	64.230	0.029	0.029	0.000	0.000	0.000	0.000
616	A	616	SER	0	0.000	0.004	61.631	0.001	0.001	0.000	0.000	0.000	0.000
617	A	617	MET	0	-0.050	-0.009	58.397	-0.001	-0.001	0.000	0.000	0.000	0.000
618	A	618	LYS	1	0.982	1.005	62.937	0.027	0.027	0.000	0.000	0.000	0.000
619	A	619	PHE	0	0.006	-0.008	60.236	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	620	ALA	0	0.018	0.011	61.137	0.001	0.001	0.000	0.000	0.000	0.000
621	A	621	HIS	0	0.008	-0.010	62.923	0.000	0.000	0.000	0.000	0.000	0.000
622	A	622	SER	0	-0.017	-0.002	65.763	0.001	0.001	0.000	0.000	0.000	0.000
623	A	623	ASP	-1	-0.842	-0.920	67.603	-0.022	-0.022	0.000	0.000	0.000	0.000
624	A	624	LYS	1	0.933	0.977	67.667	0.024	0.024	0.000	0.000	0.000	0.000
625	A	625	TYR	0	-0.053	-0.070	64.674	0.000	0.000	0.000	0.000	0.000	0.000
626	A	626	GLY	0	0.064	0.047	65.460	-0.001	-0.001	0.000	0.000	0.000	0.000
627	A	627	TYR	0	-0.050	-0.037	62.208	0.000	0.000	0.000	0.000	0.000	0.000
628	A	628	ILE	0	-0.001	-0.001	59.676	0.000	0.000	0.000	0.000	0.000	0.000
629	A	629	THR	0	-0.017	0.004	56.269	0.000	0.000	0.000	0.000	0.000	0.000
630	A	630	CYS	0	0.000	0.020	52.024	0.001	0.001	0.000	0.000	0.000	0.000
631	A	631	CYS	0	0.014	0.078	52.891	0.001	0.001	0.000	0.000	0.000	0.000
632	A	632	PRO	0	0.106	0.046	54.816	0.000	0.000	0.000	0.000	0.000	0.000
633	A	633	SER	0	0.000	-0.033	55.069	0.001	0.001	0.000	0.000	0.000	0.000
634	A	634	ASN	0	-0.050	-0.015	55.704	0.000	0.000	0.000	0.000	0.000	0.000
635	A	635	LEU	0	0.090	0.069	58.459	0.000	0.000	0.000	0.000	0.000	0.000
636	A	636	GLY	0	0.039	0.023	61.602	0.000	0.000	0.000	0.000	0.000	0.000
637	A	637	THR	0	-0.004	-0.017	63.938	-0.001	-0.001	0.000	0.000	0.000	0.000
638	A	638	SER	0	-0.065	-0.020	58.575	-0.001	-0.001	0.000	0.000	0.000	0.000
639	A	639	MET	0	-0.001	-0.003	59.456	-0.001	-0.001	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.756	0.866	54.574	0.038	0.038	0.000	0.000	0.000	0.000
641	A	641	ALA	0	0.019	0.002	58.922	-0.001	-0.001	0.000	0.000	0.000	0.000
642	A	642	SER	0	0.005	-0.027	56.627	0.000	0.000	0.000	0.000	0.000	0.000
643	A	643	VAL	0	-0.008	0.002	58.680	0.000	0.000	0.000	0.000	0.000	0.000
644	A	644	LEU	0	-0.027	-0.001	52.184	0.000	0.000	0.000	0.000	0.000	0.000
645	A	645	LEU	0	0.031	0.009	56.350	0.000	0.000	0.000	0.000	0.000	0.000
646	A	646	LYS	1	0.881	0.950	56.035	0.035	0.035	0.000	0.000	0.000	0.000
647	A	647	ILE	0	0.013	0.003	58.753	0.001	0.001	0.000	0.000	0.000	0.000
648	A	648	PRO	0	0.004	-0.022	58.042	0.000	0.000	0.000	0.000	0.000	0.000
649	A	649	LYS	1	0.816	0.906	59.275	0.026	0.026	0.000	0.000	0.000	0.000
650	A	650	LEU	0	0.068	0.061	62.845	0.001	0.001	0.000	0.000	0.000	0.000
651	A	651	SER	0	-0.002	0.006	57.603	0.000	0.000	0.000	0.000	0.000	0.000
652	A	652	SER	0	-0.052	-0.019	59.556	0.000	0.000	0.000	0.000	0.000	0.000
653	A	653	GLN	0	0.045	0.018	60.938	0.000	0.000	0.000	0.000	0.000	0.000
654	A	654	PRO	0	0.037	0.018	59.329	0.000	0.000	0.000	0.000	0.000	0.000
655	A	655	LYS	1	0.949	0.950	60.933	0.023	0.023	0.000	0.000	0.000	0.000
656	A	656	LYS	1	0.852	0.946	64.160	0.020	0.020	0.000	0.000	0.000	0.000
657	A	657	LEU	0	0.098	0.054	60.379	0.000	0.000	0.000	0.000	0.000	0.000
658	A	658	ASP	-1	-0.858	-0.924	60.618	-0.027	-0.027	0.000	0.000	0.000	0.000
659	A	659	GLU	-1	-0.955	-0.974	63.370	-0.021	-0.021	0.000	0.000	0.000	0.000
660	A	660	ILE	0	0.021	0.003	65.910	0.000	0.000	0.000	0.000	0.000	0.000
661	A	661	CYS	0	-0.092	-0.042	62.211	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	662	ALA	0	-0.009	-0.016	64.716	0.000	0.000	0.000	0.000	0.000	0.000
663	A	663	LYS	1	0.903	0.970	66.334	0.020	0.020	0.000	0.000	0.000	0.000
664	A	664	TYR	0	0.002	0.007	67.867	0.001	0.001	0.000	0.000	0.000	0.000
665	A	665	MET	0	-0.035	0.016	65.699	-0.001	-0.001	0.000	0.000	0.000	0.000
666	A	666	LEU	0	-0.005	0.002	62.356	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	667	GLN	0	-0.083	-0.048	55.901	0.000	0.000	0.000	0.000	0.000	0.000
668	A	668	ALA	0	0.066	0.027	57.436	0.000	0.000	0.000	0.000	0.000	0.000
669	A	669	ARG	1	0.944	0.977	48.330	0.043	0.043	0.000	0.000	0.000	0.000
670	A	670	GLY	0	0.038	0.031	48.855	-0.001	-0.001	0.000	0.000	0.000	0.000
671	A	681	GLY	0	0.051	0.010	54.786	0.000	0.000	0.000	0.000	0.000	0.000
672	A	682	THR	0	-0.054	-0.024	52.821	0.001	0.001	0.000	0.000	0.000	0.000
673	A	683	TYR	0	-0.001	-0.009	53.723	-0.001	-0.001	0.000	0.000	0.000	0.000
674	A	684	ASP	-1	-0.898	-0.926	53.258	-0.038	-0.038	0.000	0.000	0.000	0.000
675	A	685	ILE	0	0.023	0.021	55.274	0.000	0.000	0.000	0.000	0.000	0.000
676	A	686	SER	0	-0.024	-0.023	57.866	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	687	ASN	0	0.102	0.075	59.807	0.000	0.000	0.000	0.000	0.000	0.000
678	A	688	LYS	1	0.976	0.984	60.653	0.026	0.026	0.000	0.000	0.000	0.000
679	A	689	ARG	1	0.857	0.913	61.632	0.023	0.023	0.000	0.000	0.000	0.000
680	A	690	ARG	1	0.850	0.936	57.113	0.031	0.031	0.000	0.000	0.000	0.000
681	A	691	LEU	0	0.076	0.044	63.429	0.000	0.000	0.000	0.000	0.000	0.000
682	A	692	GLY	0	0.023	0.019	65.991	0.000	0.000	0.000	0.000	0.000	0.000
683	A	693	LEU	0	-0.063	-0.024	66.334	0.001	0.001	0.000	0.000	0.000	0.000
684	A	694	THR	0	0.045	0.028	69.124	-0.001	-0.001	0.000	0.000	0.000	0.000
685	A	695	GLU	-1	-0.817	-0.941	65.868	-0.027	-0.027	0.000	0.000	0.000	0.000
686	A	696	LEU	0	-0.008	0.001	67.678	0.000	0.000	0.000	0.000	0.000	0.000
687	A	697	GLN	0	0.025	0.000	70.090	0.000	0.000	0.000	0.000	0.000	0.000
688	A	698	ALA	0	0.016	0.013	64.967	0.000	0.000	0.000	0.000	0.000	0.000
689	A	699	ALA	0	-0.032	-0.029	65.438	0.000	0.000	0.000	0.000	0.000	0.000
690	A	700	HIS	0	-0.047	-0.037	66.466	0.000	0.000	0.000	0.000	0.000	0.000
691	A	701	GLU	-1	-0.776	-0.869	67.625	-0.024	-0.024	0.000	0.000	0.000	0.000
692	A	702	MET	0	-0.085	-0.034	62.271	0.000	0.000	0.000	0.000	0.000	0.000
693	A	703	ALA	0	-0.006	-0.018	65.550	0.000	0.000	0.000	0.000	0.000	0.000
694	A	704	GLU	-1	-0.843	-0.921	67.599	-0.022	-0.022	0.000	0.000	0.000	0.000
695	A	705	GLY	0	0.004	-0.019	67.124	0.000	0.000	0.000	0.000	0.000	0.000
696	A	706	VAL	0	-0.020	-0.021	63.107	0.000	0.000	0.000	0.000	0.000	0.000
697	A	707	ALA	0	-0.007	-0.006	65.864	0.000	0.000	0.000	0.000	0.000	0.000
698	A	708	LYN	0	0.033	0.026	68.924	0.001	0.001	0.000	0.000	0.000	0.000
699	A	709	MET	0	-0.042	-0.018	62.858	0.000	0.000	0.000	0.000	0.000	0.000
700	A	710	ILE	0	0.022	-0.002	64.634	0.000	0.000	0.000	0.000	0.000	0.000
701	A	711	GLU	-1	-0.957	-0.962	67.407	-0.021	-0.021	0.000	0.000	0.000	0.000
702	A	712	ILE	0	0.019	0.014	68.497	0.001	0.001	0.000	0.000	0.000	0.000
703	A	713	GLU	-1	-0.866	-0.940	64.585	-0.026	-0.026	0.000	0.000	0.000	0.000
704	A	714	LYS	1	0.923	0.933	66.091	0.023	0.023	0.000	0.000	0.000	0.000
705	A	715	GLY	0	-0.007	0.030	69.679	0.000	0.000	0.000	0.000	0.000	0.000
706	A	716	LEU	0	-0.021	-0.015	66.039	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:MET)