FMO DATABASE

FMODB ID: 3992L

Calculation Name: 5MQO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A914

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	608
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-14314477.891049
FMO2-HF: Nuclear repulsion	14069156.968704
FMO2-HF: Total energy	-245320.922346
FMO2-MP2: Total energy	-246020.019815

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:22:SER)

Summations of interaction energy for fragment #1(A:22:SER)

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.
-22.931	-17.978	9.903	-7.517	-7.334	-0.064

Interaction energy analysis for fragmet #1(A:22:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.022

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	24	GLY	0	0.011	0.013	3.109	-0.132	3.096	-0.013	-1.839	-1.376	0.004
4	A	25	LEU	0	-0.014	-0.006	5.061	-0.064	-0.034	-0.001	-0.004	-0.024	0.000
5	A	26	THR	0	-0.077	-0.030	7.790	0.310	0.310	0.000	0.000	0.000	0.000
6	A	27	ASP	-1	-0.760	-0.842	1.952	-22.434	-22.450	9.467	-4.922	-4.528	-0.068
7	A	28	MET	0	0.005	-0.005	4.813	0.358	0.443	-0.001	-0.004	-0.080	0.000
8	A	29	SER	0	-0.074	-0.056	2.668	1.430	2.818	0.454	-0.716	-1.125	0.000
9	A	30	GLN	0	-0.036	-0.028	3.996	0.534	0.665	-0.001	-0.029	-0.100	0.000
10	A	31	SER	0	-0.059	-0.047	7.233	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	32	ARG	1	0.877	0.926	10.136	0.547	0.547	0.000	0.000	0.000	0.000
12	A	33	TYR	0	-0.069	-0.013	13.317	0.108	0.108	0.000	0.000	0.000	0.000
13	A	34	ALA	0	-0.004	0.014	10.124	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	35	LYS	1	0.801	0.894	12.112	0.201	0.201	0.000	0.000	0.000	0.000
15	A	36	MET	0	-0.088	0.005	9.779	0.117	0.117	0.000	0.000	0.000	0.000
16	A	37	ALA	0	0.053	0.034	4.714	-0.143	-0.104	-0.001	-0.001	-0.036	0.000
17	A	38	ASN	0	0.024	0.005	6.034	0.208	0.208	0.000	0.000	0.000	0.000
18	A	39	THR	0	-0.005	0.005	4.909	-0.561	-0.493	-0.001	-0.002	-0.065	0.000
19	A	40	GLY	0	-0.010	-0.015	4.827	-0.511	-0.511	0.000	0.000	0.000	0.000
20	A	41	ILE	0	0.012	0.000	5.474	0.422	0.422	0.000	0.000	0.000	0.000
21	A	42	ASP	-1	-0.828	-0.901	8.512	0.482	0.482	0.000	0.000	0.000	0.000
22	A	43	ALA	0	-0.052	-0.008	7.412	0.213	0.213	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.001	-0.005	9.500	0.065	0.065	0.000	0.000	0.000	0.000
24	A	45	HIS	0	0.024	0.006	12.424	-0.081	-0.081	0.000	0.000	0.000	0.000
25	A	46	TRP	0	-0.004	0.004	16.035	0.039	0.039	0.000	0.000	0.000	0.000
26	A	47	THR	0	-0.004	-0.012	19.199	0.010	0.010	0.000	0.000	0.000	0.000
27	A	48	ASN	0	-0.016	-0.008	22.249	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	49	GLY	0	0.054	0.014	25.475	0.006	0.006	0.000	0.000	0.000	0.000
29	A	50	PHE	0	0.006	0.012	24.778	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	51	TRP	0	0.067	0.006	21.032	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	52	GLY	0	0.037	0.038	22.595	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	53	GLU	-1	-0.820	-0.875	23.736	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	54	ARG	1	0.835	0.897	24.652	0.105	0.105	0.000	0.000	0.000	0.000
34	A	55	PHE	0	0.048	0.024	18.124	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	56	ASN	0	-0.036	-0.008	22.967	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	57	VAL	0	-0.015	0.022	25.568	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	58	PHE	0	0.013	-0.017	22.267	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.018	-0.046	21.870	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	60	GLY	0	0.051	0.038	23.789	0.003	0.003	0.000	0.000	0.000	0.000
40	A	61	THR	0	-0.067	-0.027	27.273	0.016	0.016	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.042	-0.031	26.529	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	63	LEU	0	0.012	0.009	22.045	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	64	GLN	0	0.021	-0.002	26.658	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	65	SER	0	-0.005	-0.001	29.826	0.007	0.007	0.000	0.000	0.000	0.000
45	A	66	MET	0	-0.020	-0.004	25.648	0.000	0.000	0.000	0.000	0.000	0.000
46	A	67	TRP	0	0.010	0.014	28.731	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	68	ASN	0	0.001	-0.017	30.662	0.002	0.002	0.000	0.000	0.000	0.000
48	A	69	THR	0	-0.077	-0.028	32.982	0.006	0.006	0.000	0.000	0.000	0.000
49	A	70	TRP	0	-0.075	-0.016	32.146	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	101	GLY	0	0.041	0.005	25.549	0.007	0.007	0.000	0.000	0.000	0.000
51	A	102	ASP	-1	-0.815	-0.926	24.588	-0.293	-0.293	0.000	0.000	0.000	0.000
52	A	103	MET	0	0.034	0.023	25.338	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	104	TYR	0	0.026	0.013	21.534	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	105	LYS	1	0.826	0.920	20.686	0.288	0.288	0.000	0.000	0.000	0.000
55	A	106	TRP	0	-0.032	-0.016	21.060	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	107	MET	0	0.013	0.023	18.428	0.012	0.012	0.000	0.000	0.000	0.000
57	A	108	GLU	-1	-0.743	-0.835	15.920	-0.714	-0.714	0.000	0.000	0.000	0.000
58	A	109	GLY	0	0.017	0.026	17.116	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	110	VAL	0	0.011	-0.002	19.045	0.011	0.011	0.000	0.000	0.000	0.000
60	A	111	ALA	0	0.046	0.010	15.534	0.032	0.032	0.000	0.000	0.000	0.000
61	A	112	SER	0	-0.059	-0.043	14.403	-0.054	-0.054	0.000	0.000	0.000	0.000
62	A	113	VAL	0	-0.027	-0.015	15.360	0.032	0.032	0.000	0.000	0.000	0.000
63	A	114	TYR	0	-0.019	0.006	15.334	0.047	0.047	0.000	0.000	0.000	0.000
64	A	115	ALA	0	-0.012	-0.006	11.865	0.071	0.071	0.000	0.000	0.000	0.000
65	A	116	VAL	0	-0.011	-0.011	13.734	0.111	0.111	0.000	0.000	0.000	0.000
66	A	117	ASN	0	-0.003	-0.014	15.422	0.050	0.050	0.000	0.000	0.000	0.000
67	A	118	LYS	1	0.782	0.892	11.749	-0.059	-0.059	0.000	0.000	0.000	0.000
68	A	119	ASP	-1	-0.820	-0.909	18.212	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	120	PRO	0	0.028	-0.012	21.871	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	121	GLU	-1	-0.817	-0.884	23.205	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	122	LEU	0	-0.012	0.004	21.371	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	123	ASP	-1	-0.814	-0.903	18.887	-0.162	-0.162	0.000	0.000	0.000	0.000
73	A	124	LYS	1	0.802	0.881	21.207	0.027	0.027	0.000	0.000	0.000	0.000
74	A	125	LEU	0	-0.018	0.005	24.591	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	126	MET	0	-0.025	0.012	17.672	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	127	ASP	-1	-0.804	-0.894	20.293	-0.199	-0.199	0.000	0.000	0.000	0.000
77	A	128	ASN	0	-0.081	-0.050	22.803	0.006	0.006	0.000	0.000	0.000	0.000
78	A	129	PHE	0	0.016	0.005	23.101	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	130	ILE	0	-0.004	-0.011	19.311	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	131	ALA	0	0.002	0.009	23.462	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	132	CYS	0	-0.052	-0.020	26.116	0.011	0.011	0.000	0.000	0.000	0.000
82	A	133	VAL	0	0.028	0.015	23.359	0.001	0.001	0.000	0.000	0.000	0.000
83	A	134	VAL	0	0.002	-0.005	22.935	0.001	0.001	0.000	0.000	0.000	0.000
84	A	135	LYS	1	0.808	0.912	25.735	0.156	0.156	0.000	0.000	0.000	0.000
85	A	136	ALA	0	-0.013	0.009	28.786	0.013	0.013	0.000	0.000	0.000	0.000
86	A	137	GLN	0	-0.087	-0.061	22.815	0.002	0.002	0.000	0.000	0.000	0.000
87	A	138	ARG	1	0.821	0.885	28.218	0.205	0.205	0.000	0.000	0.000	0.000
88	A	139	ALA	0	-0.004	-0.012	27.841	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	140	ASP	-1	-0.766	-0.862	27.091	-0.218	-0.218	0.000	0.000	0.000	0.000
90	A	141	GLY	0	0.058	0.032	24.943	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	142	TYR	0	-0.039	-0.006	25.348	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	143	ILE	0	0.031	0.008	24.163	0.008	0.008	0.000	0.000	0.000	0.000
93	A	144	HIS	0	0.015	0.019	28.507	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	145	THR	0	0.032	-0.004	29.671	0.005	0.005	0.000	0.000	0.000	0.000
95	A	146	PRO	0	-0.028	-0.016	31.323	0.003	0.003	0.000	0.000	0.000	0.000
96	A	147	VAL	0	0.002	0.003	32.981	0.010	0.010	0.000	0.000	0.000	0.000
97	A	148	VAL	0	-0.018	0.010	28.106	0.002	0.002	0.000	0.000	0.000	0.000
98	A	149	ILE	0	-0.077	-0.031	31.107	0.000	0.000	0.000	0.000	0.000	0.000
99	A	150	GLU	-1	-0.886	-0.952	30.114	-0.118	-0.118	0.000	0.000	0.000	0.000
100	A	189	PHE	0	0.040	0.003	33.468	0.000	0.000	0.000	0.000	0.000	0.000
101	A	190	GLU	-1	-0.864	-0.915	30.942	-0.236	-0.236	0.000	0.000	0.000	0.000
102	A	191	THR	0	0.016	0.001	27.477	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	192	TYR	0	-0.005	-0.009	26.218	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	193	ASN	0	-0.027	-0.033	25.441	-0.037	-0.037	0.000	0.000	0.000	0.000
105	A	194	LEU	0	0.037	0.015	23.360	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	195	GLY	0	0.017	0.015	21.459	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	196	HIS	0	-0.055	-0.042	19.912	-0.077	-0.077	0.000	0.000	0.000	0.000
108	A	197	LEU	0	0.003	0.011	19.375	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	198	MET	0	-0.026	0.011	16.270	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	199	MET	0	0.045	0.027	12.036	-0.092	-0.092	0.000	0.000	0.000	0.000
111	A	200	ALA	0	0.017	0.010	14.556	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	201	GLY	0	0.040	0.014	15.651	0.011	0.011	0.000	0.000	0.000	0.000
113	A	202	ILE	0	-0.013	-0.006	9.440	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	203	VAL	0	-0.014	-0.011	10.820	-0.173	-0.173	0.000	0.000	0.000	0.000
115	A	204	HIS	0	0.038	0.003	12.384	0.018	0.018	0.000	0.000	0.000	0.000
116	A	205	HIS	0	-0.053	-0.015	9.051	-0.039	-0.039	0.000	0.000	0.000	0.000
117	A	206	ARG	1	0.834	0.901	6.220	3.711	3.711	0.000	0.000	0.000	0.000
118	A	207	ALA	0	-0.024	0.008	8.957	0.289	0.289	0.000	0.000	0.000	0.000
119	A	208	THR	0	-0.054	-0.050	11.949	0.207	0.207	0.000	0.000	0.000	0.000
120	A	209	GLY	0	0.004	0.016	10.073	0.149	0.149	0.000	0.000	0.000	0.000
121	A	210	LYS	1	0.728	0.841	11.080	0.146	0.146	0.000	0.000	0.000	0.000
122	A	211	THR	0	0.028	-0.020	13.414	-0.146	-0.146	0.000	0.000	0.000	0.000
123	A	212	THR	0	-0.060	-0.015	15.015	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	213	LEU	0	0.052	0.022	17.309	0.015	0.015	0.000	0.000	0.000	0.000
125	A	214	PHE	0	0.011	0.009	11.288	-0.036	-0.036	0.000	0.000	0.000	0.000
126	A	215	ASP	-1	-0.811	-0.888	15.644	-0.412	-0.412	0.000	0.000	0.000	0.000
127	A	216	ALA	0	-0.005	0.004	18.105	0.015	0.015	0.000	0.000	0.000	0.000
128	A	217	ALA	0	0.021	0.015	16.551	0.020	0.020	0.000	0.000	0.000	0.000
129	A	218	VAL	0	0.038	0.027	15.134	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	219	LYS	1	0.870	0.937	17.676	0.284	0.284	0.000	0.000	0.000	0.000
131	A	220	ALA	0	-0.006	0.000	20.938	0.026	0.026	0.000	0.000	0.000	0.000
132	A	221	THR	0	0.011	-0.004	17.047	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	222	ASP	-1	-0.776	-0.862	19.933	-0.388	-0.388	0.000	0.000	0.000	0.000
134	A	223	PHE	0	-0.032	-0.007	22.082	0.036	0.036	0.000	0.000	0.000	0.000
135	A	224	LEU	0	-0.037	-0.020	21.322	0.025	0.025	0.000	0.000	0.000	0.000
136	A	225	CYS	0	-0.071	-0.027	21.330	0.008	0.008	0.000	0.000	0.000	0.000
137	A	226	HIS	0	0.032	0.023	24.179	0.015	0.015	0.000	0.000	0.000	0.000
138	A	227	PHE	0	-0.058	-0.024	27.321	0.023	0.023	0.000	0.000	0.000	0.000
139	A	228	TYR	0	-0.043	-0.062	24.486	0.024	0.024	0.000	0.000	0.000	0.000
140	A	229	GLU	-1	-0.821	-0.868	25.408	-0.258	-0.258	0.000	0.000	0.000	0.000
141	A	230	THR	0	-0.072	-0.034	29.441	0.020	0.020	0.000	0.000	0.000	0.000
142	A	231	ALA	0	-0.058	-0.022	31.998	0.013	0.013	0.000	0.000	0.000	0.000
143	A	232	SER	0	0.002	0.008	33.823	0.002	0.002	0.000	0.000	0.000	0.000
144	A	233	ALA	0	0.071	0.029	34.000	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	234	GLU	-1	-0.842	-0.926	34.557	-0.149	-0.149	0.000	0.000	0.000	0.000
146	A	235	LEU	0	-0.155	-0.071	33.459	0.002	0.002	0.000	0.000	0.000	0.000
147	A	236	ALA	0	0.147	0.072	31.567	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	237	ARG	1	0.852	0.898	31.040	0.146	0.146	0.000	0.000	0.000	0.000
149	A	238	ASN	0	0.020	0.007	28.856	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	239	ALA	0	0.062	0.035	26.470	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	240	ILE	0	-0.036	-0.009	27.195	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	241	CYS	0	-0.049	-0.009	24.332	0.001	0.001	0.000	0.000	0.000	0.000
153	A	242	PRO	0	0.037	0.018	23.478	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	243	SER	0	0.004	-0.016	20.237	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	244	HIS	0	0.030	0.025	19.190	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	245	TYR	0	-0.027	-0.014	19.389	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	246	MET	0	0.009	0.003	14.846	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	247	GLY	0	0.012	0.007	14.661	-0.122	-0.122	0.000	0.000	0.000	0.000
159	A	248	VAL	0	0.027	0.009	14.914	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	249	VAL	0	0.006	0.007	12.602	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	250	GLU	-1	-0.729	-0.849	8.035	-2.793	-2.793	0.000	0.000	0.000	0.000
162	A	251	MET	0	0.006	0.005	10.176	-0.289	-0.289	0.000	0.000	0.000	0.000
163	A	252	TYR	0	-0.046	0.000	11.534	0.017	0.017	0.000	0.000	0.000	0.000
164	A	253	ARG	1	0.748	0.853	7.172	1.489	1.489	0.000	0.000	0.000	0.000
165	A	254	ALA	0	-0.045	-0.010	7.014	-0.448	-0.448	0.000	0.000	0.000	0.000
166	A	255	THR	0	-0.041	-0.043	8.504	0.241	0.241	0.000	0.000	0.000	0.000
167	A	256	GLY	0	-0.007	0.008	10.675	0.158	0.158	0.000	0.000	0.000	0.000
168	A	257	ASN	0	-0.005	-0.001	11.958	0.166	0.166	0.000	0.000	0.000	0.000
169	A	258	PRO	0	0.022	0.000	15.456	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	259	ARG	1	0.773	0.844	17.593	0.314	0.314	0.000	0.000	0.000	0.000
171	A	260	TYR	0	0.002	-0.038	14.637	0.003	0.003	0.000	0.000	0.000	0.000
172	A	261	LEU	0	0.005	0.021	15.544	0.004	0.004	0.000	0.000	0.000	0.000
173	A	262	GLU	-1	-0.780	-0.866	17.500	-0.274	-0.274	0.000	0.000	0.000	0.000
174	A	263	LEU	0	0.013	0.026	20.744	0.026	0.026	0.000	0.000	0.000	0.000
175	A	264	SER	0	-0.059	-0.055	18.230	0.009	0.009	0.000	0.000	0.000	0.000
176	A	265	LYS	1	0.824	0.889	20.296	0.306	0.306	0.000	0.000	0.000	0.000
177	A	266	ASN	0	0.026	0.001	22.485	0.038	0.038	0.000	0.000	0.000	0.000
178	A	267	LEU	0	0.006	0.005	21.920	0.017	0.017	0.000	0.000	0.000	0.000
179	A	268	ILE	0	-0.050	-0.009	21.129	0.008	0.008	0.000	0.000	0.000	0.000
180	A	269	ASP	-1	-0.837	-0.913	25.547	-0.225	-0.225	0.000	0.000	0.000	0.000
181	A	270	ILE	0	0.015	0.012	28.303	0.018	0.018	0.000	0.000	0.000	0.000
182	A	271	ARG	1	0.828	0.898	26.925	0.270	0.270	0.000	0.000	0.000	0.000
183	A	272	GLY	0	0.007	0.002	31.054	0.004	0.004	0.000	0.000	0.000	0.000
184	A	273	MET	0	-0.075	-0.024	33.191	0.014	0.014	0.000	0.000	0.000	0.000
185	A	274	VAL	0	-0.011	-0.009	34.784	0.002	0.002	0.000	0.000	0.000	0.000
186	A	275	GLU	-1	-0.913	-0.949	37.527	-0.107	-0.107	0.000	0.000	0.000	0.000
187	A	276	SER	0	-0.090	-0.053	40.123	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	277	GLY	0	0.048	0.051	37.056	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	278	THR	0	-0.043	-0.038	35.715	0.007	0.007	0.000	0.000	0.000	0.000
190	A	279	ASP	-1	-0.702	-0.812	35.266	-0.145	-0.145	0.000	0.000	0.000	0.000
191	A	280	ASP	-1	-0.757	-0.868	34.242	-0.178	-0.178	0.000	0.000	0.000	0.000
192	A	281	ASN	0	-0.004	-0.007	31.403	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	282	GLN	0	-0.053	-0.024	29.585	-0.027	-0.027	0.000	0.000	0.000	0.000
194	A	283	ASP	-1	-0.752	-0.874	30.888	-0.198	-0.198	0.000	0.000	0.000	0.000
195	A	284	ARG	1	0.759	0.865	33.269	0.128	0.128	0.000	0.000	0.000	0.000
196	A	285	ILE	0	0.002	0.006	34.018	0.008	0.008	0.000	0.000	0.000	0.000
197	A	286	PRO	0	0.085	0.042	32.065	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	287	PHE	0	0.015	0.003	25.167	0.000	0.000	0.000	0.000	0.000	0.000
199	A	288	ARG	1	0.736	0.811	25.743	0.220	0.220	0.000	0.000	0.000	0.000
200	A	289	ASP	-1	-0.880	-0.933	30.084	-0.134	-0.134	0.000	0.000	0.000	0.000
201	A	290	GLN	0	-0.099	-0.048	29.907	0.000	0.000	0.000	0.000	0.000	0.000
202	A	291	TYR	0	-0.017	-0.004	30.091	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	292	ARG	1	0.893	0.935	31.734	0.123	0.123	0.000	0.000	0.000	0.000
204	A	293	ALA	0	0.023	0.030	29.871	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	294	MET	0	-0.058	-0.014	31.308	0.009	0.009	0.000	0.000	0.000	0.000
206	A	295	GLY	0	0.057	0.028	32.388	0.009	0.009	0.000	0.000	0.000	0.000
207	A	296	HIS	0	-0.002	0.004	30.119	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	297	ALA	0	0.031	0.012	29.676	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	298	VAL	0	-0.071	-0.029	25.781	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	299	ARG	1	0.781	0.870	25.628	0.180	0.180	0.000	0.000	0.000	0.000
211	A	300	ALA	0	0.050	0.040	26.066	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	301	ASN	0	-0.006	0.010	23.716	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	302	TYR	0	0.024	0.004	19.354	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	303	LEU	0	-0.009	0.021	21.114	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	304	TYR	0	0.015	-0.010	22.065	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	305	ALA	0	0.012	-0.001	17.771	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	306	GLY	0	0.011	0.011	17.425	-0.056	-0.056	0.000	0.000	0.000	0.000
218	A	307	VAL	0	0.001	-0.007	18.297	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	308	ALA	0	-0.010	-0.005	17.342	0.003	0.003	0.000	0.000	0.000	0.000
220	A	309	ASP	-1	-0.765	-0.859	12.885	-1.002	-1.002	0.000	0.000	0.000	0.000
221	A	310	VAL	0	0.022	0.006	14.502	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	311	TYR	0	-0.003	-0.002	17.079	0.033	0.033	0.000	0.000	0.000	0.000
223	A	312	ALA	0	0.025	0.012	12.368	0.049	0.049	0.000	0.000	0.000	0.000
224	A	313	GLU	-1	-0.776	-0.859	11.313	-0.925	-0.925	0.000	0.000	0.000	0.000
225	A	314	THR	0	-0.031	-0.021	14.986	0.060	0.060	0.000	0.000	0.000	0.000
226	A	315	GLY	0	0.028	0.016	18.189	0.041	0.041	0.000	0.000	0.000	0.000
227	A	316	GLU	-1	-0.815	-0.890	19.558	-0.190	-0.190	0.000	0.000	0.000	0.000
228	A	317	GLN	0	0.001	-0.021	22.869	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	318	GLN	0	-0.027	-0.009	24.261	0.014	0.014	0.000	0.000	0.000	0.000
230	A	319	LEU	0	0.064	0.034	21.537	0.002	0.002	0.000	0.000	0.000	0.000
231	A	320	MET	0	0.032	0.028	19.182	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	321	LYS	1	0.906	0.976	23.347	0.136	0.136	0.000	0.000	0.000	0.000
233	A	322	ASN	0	-0.004	0.007	26.475	0.005	0.005	0.000	0.000	0.000	0.000
234	A	323	LEU	0	0.031	0.017	20.638	0.005	0.005	0.000	0.000	0.000	0.000
235	A	324	THR	0	-0.040	-0.045	23.684	0.007	0.007	0.000	0.000	0.000	0.000
236	A	325	SER	0	-0.045	-0.031	25.700	0.009	0.009	0.000	0.000	0.000	0.000
237	A	326	ILE	0	0.001	0.004	26.637	0.007	0.007	0.000	0.000	0.000	0.000
238	A	327	TRP	0	-0.006	-0.008	23.237	0.018	0.018	0.000	0.000	0.000	0.000
239	A	328	ASN	0	-0.016	-0.005	26.410	0.011	0.011	0.000	0.000	0.000	0.000
240	A	329	ASP	-1	-0.745	-0.843	29.480	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	330	ILE	0	0.024	0.008	26.500	0.006	0.006	0.000	0.000	0.000	0.000
242	A	331	VAL	0	0.008	-0.001	26.036	0.010	0.010	0.000	0.000	0.000	0.000
243	A	332	THR	0	-0.063	-0.048	29.301	0.013	0.013	0.000	0.000	0.000	0.000
244	A	333	ARG	1	0.790	0.883	32.706	0.124	0.124	0.000	0.000	0.000	0.000
245	A	334	LYS	1	0.805	0.908	32.525	0.147	0.147	0.000	0.000	0.000	0.000
246	A	335	MET	0	-0.004	0.035	27.966	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	336	TYR	0	-0.007	-0.021	31.642	0.009	0.009	0.000	0.000	0.000	0.000
248	A	337	VAL	0	0.033	0.005	31.187	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	338	THR	0	0.008	0.002	30.456	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	339	GLY	0	0.060	0.027	27.007	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	340	ALA	0	-0.020	-0.002	27.268	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	341	CYS	0	-0.025	-0.002	28.021	0.006	0.006	0.000	0.000	0.000	0.000
253	A	342	GLY	0	0.055	0.016	30.234	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	343	ALA	0	0.025	0.018	33.287	0.006	0.006	0.000	0.000	0.000	0.000
255	A	344	LEU	0	-0.011	0.014	36.684	0.009	0.009	0.000	0.000	0.000	0.000
256	A	345	TYR	0	-0.016	-0.013	37.378	-0.009	-0.009	0.000	0.000	0.000	0.000
257	A	346	ASP	-1	-0.826	-0.883	39.177	-0.124	-0.124	0.000	0.000	0.000	0.000
258	A	347	GLY	0	0.016	0.012	41.302	0.004	0.004	0.000	0.000	0.000	0.000
259	A	348	THR	0	-0.018	-0.011	42.422	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	349	SER	0	-0.071	-0.028	38.878	0.000	0.000	0.000	0.000	0.000	0.000
261	A	350	PRO	0	0.046	0.010	41.088	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	351	ASP	-1	-0.818	-0.917	42.339	-0.089	-0.089	0.000	0.000	0.000	0.000
263	A	352	GLY	0	-0.012	-0.008	44.493	0.001	0.001	0.000	0.000	0.000	0.000
264	A	353	THR	0	-0.083	-0.049	44.883	0.002	0.002	0.000	0.000	0.000	0.000
265	A	354	CYS	0	-0.051	-0.011	46.232	0.000	0.000	0.000	0.000	0.000	0.000
266	A	355	TYR	0	0.016	-0.001	48.306	0.002	0.002	0.000	0.000	0.000	0.000
267	A	356	GLU	-1	-0.867	-0.904	47.920	-0.083	-0.083	0.000	0.000	0.000	0.000
268	A	357	PRO	0	0.008	-0.003	48.940	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	358	ASP	-1	-0.882	-0.946	48.517	-0.084	-0.084	0.000	0.000	0.000	0.000
270	A	359	SER	0	-0.038	-0.032	45.071	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	360	ILE	0	-0.066	-0.024	43.961	-0.006	-0.006	0.000	0.000	0.000	0.000
272	A	361	GLN	0	0.026	0.016	39.875	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	362	LYS	1	0.959	0.961	42.217	0.111	0.111	0.000	0.000	0.000	0.000
274	A	363	VAL	0	-0.012	0.001	37.201	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	364	HIS	0	-0.083	-0.064	35.956	0.007	0.007	0.000	0.000	0.000	0.000
276	A	365	GLN	0	-0.012	-0.028	33.451	0.001	0.001	0.000	0.000	0.000	0.000
277	A	366	SER	0	-0.010	-0.002	33.205	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	367	TYR	0	-0.035	-0.046	27.701	0.010	0.010	0.000	0.000	0.000	0.000
279	A	368	GLY	0	0.068	0.040	34.613	0.003	0.003	0.000	0.000	0.000	0.000
280	A	369	ARG	1	0.908	0.940	37.488	0.085	0.085	0.000	0.000	0.000	0.000
281	A	370	PRO	0	-0.046	-0.037	37.437	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	371	TYR	0	-0.039	-0.035	37.452	0.006	0.006	0.000	0.000	0.000	0.000
283	A	372	GLN	0	0.001	0.033	39.234	0.000	0.000	0.000	0.000	0.000	0.000
284	A	373	LEU	0	0.005	-0.002	35.178	-0.008	-0.008	0.000	0.000	0.000	0.000
285	A	374	PRO	0	0.032	0.024	38.971	0.005	0.005	0.000	0.000	0.000	0.000
286	A	375	ASN	0	0.005	-0.009	39.723	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	376	SER	0	0.017	0.000	40.224	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	377	THR	0	-0.006	-0.009	41.695	0.001	0.001	0.000	0.000	0.000	0.000
289	A	378	ALA	0	0.007	0.033	36.414	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	379	HIS	0	-0.050	-0.021	33.727	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	380	ASN	0	-0.029	-0.031	31.901	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	381	GLU	-1	-0.698	-0.830	29.774	-0.215	-0.215	0.000	0.000	0.000	0.000
293	A	382	THR	0	0.010	0.001	26.468	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	383	CYS	0	-0.064	-0.014	25.090	-0.046	-0.046	0.000	0.000	0.000	0.000
295	A	384	ALA	0	0.050	0.038	24.686	-0.026	-0.026	0.000	0.000	0.000	0.000
296	A	385	ASN	0	0.019	0.011	25.367	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	386	ILE	0	-0.006	0.003	20.379	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	387	GLY	0	0.040	0.022	20.695	-0.037	-0.037	0.000	0.000	0.000	0.000
299	A	388	ASN	0	-0.007	-0.026	21.112	-0.032	-0.032	0.000	0.000	0.000	0.000
300	A	389	MET	0	-0.033	0.008	17.131	0.002	0.002	0.000	0.000	0.000	0.000
301	A	390	LEU	0	0.012	0.002	15.518	-0.031	-0.031	0.000	0.000	0.000	0.000
302	A	391	PHE	0	0.010	-0.010	16.532	-0.044	-0.044	0.000	0.000	0.000	0.000
303	A	392	ASN	0	0.003	-0.017	18.048	0.009	0.009	0.000	0.000	0.000	0.000
304	A	393	TRP	0	-0.005	0.004	9.969	0.139	0.139	0.000	0.000	0.000	0.000
305	A	394	ARG	1	0.846	0.897	11.583	1.004	1.004	0.000	0.000	0.000	0.000
306	A	395	MET	0	-0.031	-0.005	14.594	0.020	0.020	0.000	0.000	0.000	0.000
307	A	396	LEU	0	0.007	0.028	13.899	0.050	0.050	0.000	0.000	0.000	0.000
308	A	397	GLU	-1	-0.768	-0.890	8.731	-1.059	-1.059	0.000	0.000	0.000	0.000
309	A	398	VAL	0	0.013	-0.001	12.270	0.062	0.062	0.000	0.000	0.000	0.000
310	A	399	THR	0	-0.060	-0.061	14.547	0.082	0.082	0.000	0.000	0.000	0.000
311	A	400	GLY	0	0.019	0.007	15.438	0.056	0.056	0.000	0.000	0.000	0.000
312	A	401	ASP	-1	-0.876	-0.920	16.309	-0.110	-0.110	0.000	0.000	0.000	0.000
313	A	402	ALA	0	0.043	0.008	19.154	-0.031	-0.031	0.000	0.000	0.000	0.000
314	A	403	LYS	1	0.862	0.920	20.424	0.148	0.148	0.000	0.000	0.000	0.000
315	A	404	TYR	0	-0.005	0.002	18.675	0.005	0.005	0.000	0.000	0.000	0.000
316	A	405	ALA	0	0.066	0.024	17.620	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	406	GLU	-1	-0.778	-0.881	19.222	-0.118	-0.118	0.000	0.000	0.000	0.000
318	A	407	LEU	0	-0.014	0.003	22.323	0.005	0.005	0.000	0.000	0.000	0.000
319	A	408	VAL	0	-0.008	0.001	16.722	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	409	GLU	-1	-0.769	-0.874	20.005	-0.128	-0.128	0.000	0.000	0.000	0.000
321	A	410	THR	0	-0.062	-0.039	21.987	0.013	0.013	0.000	0.000	0.000	0.000
322	A	411	CYS	0	-0.002	0.002	22.543	0.010	0.010	0.000	0.000	0.000	0.000
323	A	412	LEU	0	0.021	0.017	19.241	0.006	0.006	0.000	0.000	0.000	0.000
324	A	413	TYR	0	0.015	-0.002	22.765	0.011	0.011	0.000	0.000	0.000	0.000
325	A	414	ASN	0	-0.081	-0.041	25.779	0.025	0.025	0.000	0.000	0.000	0.000
326	A	415	SER	0	-0.041	-0.038	26.841	0.003	0.003	0.000	0.000	0.000	0.000
327	A	416	VAL	0	-0.025	0.007	22.088	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	417	LEU	0	0.000	0.006	25.361	0.004	0.004	0.000	0.000	0.000	0.000
329	A	418	SER	0	0.013	-0.007	26.630	0.008	0.008	0.000	0.000	0.000	0.000
330	A	419	GLY	0	0.026	0.014	28.482	0.011	0.011	0.000	0.000	0.000	0.000
331	A	420	ILE	0	-0.073	-0.030	27.186	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	421	SER	0	-0.007	-0.026	30.027	0.003	0.003	0.000	0.000	0.000	0.000
333	A	422	LEU	0	-0.012	-0.013	31.221	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	423	ASP	-1	-0.702	-0.823	32.085	-0.103	-0.103	0.000	0.000	0.000	0.000
335	A	424	GLY	0	0.015	0.017	30.103	0.000	0.000	0.000	0.000	0.000	0.000
336	A	425	LYS	1	0.836	0.922	30.304	0.088	0.088	0.000	0.000	0.000	0.000
337	A	426	LYS	1	0.795	0.881	33.004	0.094	0.094	0.000	0.000	0.000	0.000
338	A	427	TYR	0	0.039	0.000	27.443	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	428	PHE	0	-0.008	0.002	31.685	0.011	0.011	0.000	0.000	0.000	0.000
340	A	429	TYR	0	-0.059	-0.033	30.931	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	430	THR	0	0.008	0.008	32.211	-0.006	-0.006	0.000	0.000	0.000	0.000
342	A	431	ASN	0	-0.041	-0.018	30.563	0.009	0.009	0.000	0.000	0.000	0.000
343	A	432	PRO	0	0.060	0.037	33.980	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	433	LEU	0	0.021	0.012	34.587	0.000	0.000	0.000	0.000	0.000	0.000
345	A	434	ARG	1	0.805	0.879	38.230	0.080	0.080	0.000	0.000	0.000	0.000
346	A	435	ILE	0	-0.028	-0.010	40.990	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	436	SER	0	0.028	-0.001	43.937	0.003	0.003	0.000	0.000	0.000	0.000
348	A	437	ALA	0	-0.021	-0.030	47.760	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	438	ASP	-1	-0.849	-0.907	50.529	-0.055	-0.055	0.000	0.000	0.000	0.000
350	A	439	LEU	0	-0.058	-0.014	45.881	0.000	0.000	0.000	0.000	0.000	0.000
351	A	440	PRO	0	0.006	0.009	50.111	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	441	TYR	0	-0.014	-0.022	46.087	0.001	0.001	0.000	0.000	0.000	0.000
353	A	442	THR	0	-0.024	-0.007	45.962	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	443	LEU	0	-0.007	0.002	41.969	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	444	ARG	1	0.842	0.883	39.793	0.121	0.121	0.000	0.000	0.000	0.000
356	A	445	TRP	0	0.024	0.000	37.338	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	446	PRO	0	0.014	0.021	37.722	0.005	0.005	0.000	0.000	0.000	0.000
358	A	447	LYS	1	0.843	0.897	38.717	0.113	0.113	0.000	0.000	0.000	0.000
359	A	448	GLU	-1	-0.861	-0.937	39.765	-0.077	-0.077	0.000	0.000	0.000	0.000
360	A	449	ARG	1	0.767	0.900	32.603	0.124	0.124	0.000	0.000	0.000	0.000
361	A	450	THR	0	0.021	0.002	36.182	0.007	0.007	0.000	0.000	0.000	0.000
362	A	451	GLU	-1	-0.778	-0.877	34.835	-0.110	-0.110	0.000	0.000	0.000	0.000
363	A	452	TYR	0	-0.024	-0.005	35.653	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	453	ILE	0	0.025	-0.004	30.342	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	454	SER	0	0.014	0.002	33.363	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	455	CYS	0	-0.035	0.000	35.283	0.002	0.002	0.000	0.000	0.000	0.000
367	A	456	PHE	0	-0.023	-0.011	32.164	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	457	CYS	0	0.037	0.029	28.327	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	459	PRO	0	0.054	0.024	26.469	-0.017	-0.017	0.000	0.000	0.000	0.000
370	A	460	PRO	0	0.053	0.017	25.291	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	461	ASN	0	-0.016	-0.018	21.439	-0.060	-0.060	0.000	0.000	0.000	0.000
372	A	462	THR	0	0.027	0.011	21.977	-0.032	-0.032	0.000	0.000	0.000	0.000
373	A	463	LEU	0	0.022	0.017	22.815	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	464	ARG	1	0.784	0.862	17.522	0.567	0.567	0.000	0.000	0.000	0.000
375	A	465	THR	0	-0.002	-0.021	18.052	-0.048	-0.048	0.000	0.000	0.000	0.000
376	A	466	LEU	0	-0.031	-0.018	18.376	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	467	CYS	0	-0.075	-0.029	19.062	0.030	0.030	0.000	0.000	0.000	0.000
378	A	468	GLN	0	-0.027	-0.020	14.313	-0.012	-0.012	0.000	0.000	0.000	0.000
379	A	469	ALA	0	0.039	0.024	14.572	-0.064	-0.064	0.000	0.000	0.000	0.000
380	A	470	GLN	0	0.030	0.002	13.210	0.015	0.015	0.000	0.000	0.000	0.000
381	A	471	ASN	0	-0.043	-0.034	10.162	-0.126	-0.126	0.000	0.000	0.000	0.000
382	A	472	TYR	0	0.008	0.001	10.880	-0.138	-0.138	0.000	0.000	0.000	0.000
383	A	473	ALA	0	0.011	0.011	13.582	0.058	0.058	0.000	0.000	0.000	0.000
384	A	474	TYR	0	-0.021	-0.046	11.150	0.105	0.105	0.000	0.000	0.000	0.000
385	A	475	THR	0	0.000	-0.008	9.295	-0.125	-0.125	0.000	0.000	0.000	0.000
386	A	476	LEU	0	-0.028	-0.014	4.939	0.241	0.241	0.000	0.000	0.000	0.000
387	A	477	SER	0	0.073	0.018	8.748	-0.070	-0.070	0.000	0.000	0.000	0.000
388	A	478	PRO	0	-0.008	-0.019	10.281	0.147	0.147	0.000	0.000	0.000	0.000
389	A	479	GLU	-1	-0.852	-0.887	12.203	0.188	0.188	0.000	0.000	0.000	0.000
390	A	480	GLY	0	-0.041	-0.035	12.835	0.003	0.003	0.000	0.000	0.000	0.000
391	A	481	ILE	0	-0.032	-0.003	10.756	0.067	0.067	0.000	0.000	0.000	0.000
392	A	482	TYR	0	-0.006	0.002	12.397	0.001	0.001	0.000	0.000	0.000	0.000
393	A	483	CYS	0	-0.040	-0.010	13.899	-0.040	-0.040	0.000	0.000	0.000	0.000
394	A	484	ASN	0	0.003	0.006	13.167	0.056	0.056	0.000	0.000	0.000	0.000
395	A	485	LEU	0	0.004	0.005	17.014	0.001	0.001	0.000	0.000	0.000	0.000
396	A	486	TYR	0	-0.018	-0.023	18.419	0.017	0.017	0.000	0.000	0.000	0.000
397	A	487	GLY	0	0.047	0.001	21.092	-0.021	-0.021	0.000	0.000	0.000	0.000
398	A	488	ALA	0	-0.042	-0.001	20.474	0.005	0.005	0.000	0.000	0.000	0.000
399	A	489	ASN	0	0.003	0.015	16.789	0.009	0.009	0.000	0.000	0.000	0.000
400	A	490	THR	0	-0.012	0.002	16.460	0.019	0.019	0.000	0.000	0.000	0.000
401	A	491	LEU	0	0.018	0.019	9.852	-0.040	-0.040	0.000	0.000	0.000	0.000
402	A	492	THR	0	-0.053	-0.035	11.411	0.004	0.004	0.000	0.000	0.000	0.000
403	A	493	THR	0	0.049	0.022	6.436	0.103	0.103	0.000	0.000	0.000	0.000
404	A	494	ASN	0	0.018	0.009	5.921	-0.734	-0.734	0.000	0.000	0.000	0.000
405	A	495	TRP	0	0.066	0.030	6.506	0.144	0.144	0.000	0.000	0.000	0.000
406	A	496	LYS	1	0.854	0.914	6.893	-1.073	-1.073	0.000	0.000	0.000	0.000
407	A	497	ASP	-1	-0.828	-0.907	7.957	1.271	1.271	0.000	0.000	0.000	0.000
408	A	498	LYS	1	0.769	0.878	10.156	-1.193	-1.193	0.000	0.000	0.000	0.000
409	A	499	GLY	0	0.034	0.017	10.560	-0.184	-0.184	0.000	0.000	0.000	0.000
410	A	500	GLU	-1	-0.817	-0.894	10.840	0.814	0.814	0.000	0.000	0.000	0.000
411	A	501	LEU	0	-0.038	-0.009	11.098	-0.131	-0.131	0.000	0.000	0.000	0.000
412	A	502	ALA	0	-0.022	-0.014	12.018	0.039	0.039	0.000	0.000	0.000	0.000
413	A	503	LEU	0	-0.044	-0.020	14.696	-0.029	-0.029	0.000	0.000	0.000	0.000
414	A	504	VAL	0	0.024	0.013	16.983	-0.006	-0.006	0.000	0.000	0.000	0.000
415	A	505	GLN	0	0.035	0.023	18.083	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	506	GLU	-1	-0.863	-0.925	20.679	0.076	0.076	0.000	0.000	0.000	0.000
417	A	507	THR	0	0.006	-0.031	23.455	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	508	ASP	-1	-0.746	-0.853	26.088	-0.030	-0.030	0.000	0.000	0.000	0.000
419	A	509	TYR	0	-0.085	-0.043	24.030	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	510	PRO	0	-0.021	-0.015	25.767	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	511	TRP	0	0.001	-0.002	27.736	0.000	0.000	0.000	0.000	0.000	0.000
422	A	512	GLU	-1	-0.864	-0.926	29.723	0.004	0.004	0.000	0.000	0.000	0.000
423	A	513	GLY	0	0.020	0.002	28.590	-0.007	-0.007	0.000	0.000	0.000	0.000
424	A	514	ASN	0	-0.027	-0.016	28.655	0.007	0.007	0.000	0.000	0.000	0.000
425	A	515	VAL	0	-0.015	0.003	22.486	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	516	ARG	1	0.784	0.890	24.712	-0.072	-0.072	0.000	0.000	0.000	0.000
427	A	517	VAL	0	0.013	0.003	18.611	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	518	THR	0	0.013	0.010	20.956	0.007	0.007	0.000	0.000	0.000	0.000
429	A	519	LEU	0	0.036	0.021	17.156	0.023	0.023	0.000	0.000	0.000	0.000
430	A	520	ASN	0	0.017	0.003	18.562	-0.019	-0.019	0.000	0.000	0.000	0.000
431	A	521	LYS	1	0.729	0.833	15.690	-0.591	-0.591	0.000	0.000	0.000	0.000
432	A	522	VAL	0	0.080	0.042	15.712	0.019	0.019	0.000	0.000	0.000	0.000
433	A	523	PRO	0	0.010	0.039	12.592	-0.057	-0.057	0.000	0.000	0.000	0.000
434	A	524	ARG	1	0.962	0.952	15.636	-0.421	-0.421	0.000	0.000	0.000	0.000
435	A	525	LYS	1	0.922	0.953	16.633	-0.467	-0.467	0.000	0.000	0.000	0.000
436	A	526	ALA	0	0.038	0.044	14.976	0.037	0.037	0.000	0.000	0.000	0.000
437	A	527	GLY	0	0.017	0.005	16.467	-0.048	-0.048	0.000	0.000	0.000	0.000
438	A	528	ALA	0	-0.047	-0.029	19.314	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	529	PHE	0	-0.012	-0.011	15.326	0.048	0.048	0.000	0.000	0.000	0.000
440	A	530	SER	0	-0.008	-0.027	16.830	-0.019	-0.019	0.000	0.000	0.000	0.000
441	A	531	LEU	0	-0.046	-0.003	15.634	0.036	0.036	0.000	0.000	0.000	0.000
442	A	532	PHE	0	0.035	0.004	15.883	-0.024	-0.024	0.000	0.000	0.000	0.000
443	A	533	PHE	0	0.025	-0.006	17.934	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	534	ARG	1	0.803	0.910	19.348	0.137	0.137	0.000	0.000	0.000	0.000
445	A	535	ILE	0	0.012	0.017	21.304	0.003	0.003	0.000	0.000	0.000	0.000
446	A	536	PRO	0	0.005	-0.009	24.434	-0.009	-0.009	0.000	0.000	0.000	0.000
447	A	537	GLU	-1	-0.886	-0.936	25.744	-0.095	-0.095	0.000	0.000	0.000	0.000
448	A	538	TRP	0	-0.044	-0.013	26.608	0.015	0.015	0.000	0.000	0.000	0.000
449	A	539	CYS	0	-0.070	-0.010	28.767	0.011	0.011	0.000	0.000	0.000	0.000
450	A	540	GLY	0	0.042	0.020	30.721	0.003	0.003	0.000	0.000	0.000	0.000
451	A	541	LYS	1	0.808	0.878	33.302	0.012	0.012	0.000	0.000	0.000	0.000
452	A	542	ALA	0	0.050	0.024	28.745	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	543	ALA	0	-0.030	-0.004	30.371	0.004	0.004	0.000	0.000	0.000	0.000
454	A	544	LEU	0	0.043	0.014	24.631	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	545	THR	0	-0.039	-0.007	28.145	0.003	0.003	0.000	0.000	0.000	0.000
456	A	546	VAL	0	0.010	-0.015	25.296	0.008	0.008	0.000	0.000	0.000	0.000
457	A	547	ASN	0	-0.042	-0.039	26.881	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	548	GLY	0	0.051	0.043	29.492	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	549	GLN	0	-0.028	-0.016	31.478	-0.011	-0.011	0.000	0.000	0.000	0.000
460	A	550	PRO	0	0.008	-0.005	30.962	0.005	0.005	0.000	0.000	0.000	0.000
461	A	551	VAL	0	-0.009	0.003	27.216	0.008	0.008	0.000	0.000	0.000	0.000
462	A	552	SER	0	-0.023	-0.015	30.363	-0.007	-0.007	0.000	0.000	0.000	0.000
463	A	553	MET	0	-0.033	-0.011	28.281	0.006	0.006	0.000	0.000	0.000	0.000
464	A	554	ASN	0	-0.029	-0.014	28.345	-0.010	-0.010	0.000	0.000	0.000	0.000
465	A	555	ALA	0	0.017	0.028	26.075	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	556	LYS	1	0.947	0.964	27.676	0.014	0.014	0.000	0.000	0.000	0.000
467	A	557	ALA	0	0.041	0.031	27.466	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	558	ASN	0	-0.034	-0.036	24.223	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	559	THR	0	-0.037	-0.019	23.407	0.000	0.000	0.000	0.000	0.000	0.000
470	A	560	TYR	0	0.003	-0.027	16.261	0.002	0.002	0.000	0.000	0.000	0.000
471	A	561	ALA	0	0.016	0.014	21.729	0.011	0.011	0.000	0.000	0.000	0.000
472	A	562	GLU	-1	-0.820	-0.887	20.560	0.154	0.154	0.000	0.000	0.000	0.000
473	A	563	VAL	0	-0.031	-0.015	21.110	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	564	ASN	0	0.006	0.007	20.941	0.042	0.042	0.000	0.000	0.000	0.000
475	A	565	ARG	1	0.948	0.962	20.996	-0.190	-0.190	0.000	0.000	0.000	0.000
476	A	566	THR	0	-0.019	0.002	20.557	0.022	0.022	0.000	0.000	0.000	0.000
477	A	567	TRP	0	-0.033	-0.015	18.351	-0.028	-0.028	0.000	0.000	0.000	0.000
478	A	568	LYS	1	0.857	0.923	20.950	-0.242	-0.242	0.000	0.000	0.000	0.000
479	A	569	LYS	1	0.941	0.973	21.214	-0.288	-0.288	0.000	0.000	0.000	0.000
480	A	570	GLY	0	-0.029	-0.020	22.031	-0.017	-0.017	0.000	0.000	0.000	0.000
481	A	571	ASP	-1	-0.830	-0.888	22.366	0.207	0.207	0.000	0.000	0.000	0.000
482	A	572	VAL	0	-0.006	-0.011	22.996	0.011	0.011	0.000	0.000	0.000	0.000
483	A	573	VAL	0	-0.024	-0.003	21.751	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	574	GLU	-1	-0.846	-0.919	24.473	0.064	0.064	0.000	0.000	0.000	0.000
485	A	575	LEU	0	0.001	0.007	23.566	0.001	0.001	0.000	0.000	0.000	0.000
486	A	576	VAL	0	-0.001	0.001	26.752	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	577	MET	0	-0.028	-0.006	25.082	-0.005	-0.005	0.000	0.000	0.000	0.000
488	A	578	ASP	-1	-0.831	-0.916	30.133	-0.010	-0.010	0.000	0.000	0.000	0.000
489	A	579	MET	0	-0.047	0.000	29.052	-0.006	-0.006	0.000	0.000	0.000	0.000
490	A	580	PRO	0	0.015	0.012	33.695	0.001	0.001	0.000	0.000	0.000	0.000
491	A	581	VAL	0	0.012	-0.005	36.119	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	582	CYS	0	-0.058	-0.016	36.041	0.004	0.004	0.000	0.000	0.000	0.000
493	A	583	LEU	0	0.017	0.009	38.111	-0.005	-0.005	0.000	0.000	0.000	0.000
494	A	584	LEU	0	0.001	-0.001	34.269	0.001	0.001	0.000	0.000	0.000	0.000
495	A	585	GLU	-1	-0.777	-0.856	38.989	-0.053	-0.053	0.000	0.000	0.000	0.000
496	A	586	ALA	0	0.016	0.008	38.878	-0.005	-0.005	0.000	0.000	0.000	0.000
497	A	587	HIS	0	0.053	0.029	38.841	0.005	0.005	0.000	0.000	0.000	0.000
498	A	588	PRO	0	-0.008	-0.010	40.750	0.000	0.000	0.000	0.000	0.000	0.000
499	A	589	LEU	0	0.018	0.003	42.509	0.002	0.002	0.000	0.000	0.000	0.000
500	A	590	ALA	0	0.006	0.014	40.155	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	591	GLU	-1	-0.927	-0.973	42.062	-0.070	-0.070	0.000	0.000	0.000	0.000
502	A	592	GLU	-1	-0.839	-0.925	42.525	-0.088	-0.088	0.000	0.000	0.000	0.000
503	A	593	ILE	0	-0.035	-0.013	38.814	0.001	0.001	0.000	0.000	0.000	0.000
504	A	594	ARG	1	0.902	0.958	43.035	0.060	0.060	0.000	0.000	0.000	0.000
505	A	595	ASN	0	-0.045	-0.040	45.642	0.002	0.002	0.000	0.000	0.000	0.000
506	A	596	GLN	0	-0.017	0.016	44.034	0.001	0.001	0.000	0.000	0.000	0.000
507	A	597	VAL	0	-0.028	-0.017	41.985	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	598	VAL	0	0.013	0.021	36.707	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	599	VAL	0	0.017	0.004	38.060	0.004	0.004	0.000	0.000	0.000	0.000
510	A	600	LYS	1	0.898	0.951	29.077	0.100	0.100	0.000	0.000	0.000	0.000
511	A	601	ARG	1	0.844	0.906	33.551	0.046	0.046	0.000	0.000	0.000	0.000
512	A	602	GLY	0	0.072	0.037	30.287	-0.004	-0.004	0.000	0.000	0.000	0.000
513	A	603	PRO	0	-0.020	0.000	26.064	-0.003	-0.003	0.000	0.000	0.000	0.000
514	A	604	LEU	0	0.000	0.010	28.133	-0.012	-0.012	0.000	0.000	0.000	0.000
515	A	605	VAL	0	0.002	-0.008	30.576	0.009	0.009	0.000	0.000	0.000	0.000
516	A	606	TYR	0	-0.079	-0.048	33.134	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	607	CYS	0	-0.071	-0.022	36.377	-0.003	-0.003	0.000	0.000	0.000	0.000
518	A	608	LEU	0	0.045	0.026	39.147	0.004	0.004	0.000	0.000	0.000	0.000
519	A	609	GLU	-1	-0.721	-0.870	40.524	-0.082	-0.082	0.000	0.000	0.000	0.000
520	A	610	SER	0	0.036	0.006	43.929	0.002	0.002	0.000	0.000	0.000	0.000
521	A	611	MET	0	-0.038	-0.002	44.710	0.003	0.003	0.000	0.000	0.000	0.000
522	A	612	ASP	-1	-0.813	-0.869	43.051	-0.050	-0.050	0.000	0.000	0.000	0.000
523	A	613	ILE	0	0.000	0.001	46.623	0.001	0.001	0.000	0.000	0.000	0.000
524	A	614	ALA	0	0.010	0.005	49.843	0.001	0.001	0.000	0.000	0.000	0.000
525	A	615	ASN	0	-0.057	-0.055	52.916	0.000	0.000	0.000	0.000	0.000	0.000
526	A	616	GLY	0	0.016	0.026	53.058	0.000	0.000	0.000	0.000	0.000	0.000
527	A	617	GLU	-1	-0.894	-0.939	54.047	-0.038	-0.038	0.000	0.000	0.000	0.000
528	A	618	LYS	1	0.806	0.863	51.419	0.053	0.053	0.000	0.000	0.000	0.000
529	A	619	ILE	0	0.013	-0.005	45.406	0.001	0.001	0.000	0.000	0.000	0.000
530	A	620	ASP	-1	-0.865	-0.926	49.759	-0.058	-0.058	0.000	0.000	0.000	0.000
531	A	621	ASN	0	-0.072	-0.029	51.169	0.000	0.000	0.000	0.000	0.000	0.000
532	A	622	ILE	0	-0.014	0.002	48.631	0.003	0.003	0.000	0.000	0.000	0.000
533	A	623	LEU	0	-0.031	-0.021	50.146	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	624	ILE	0	0.044	0.012	45.044	0.003	0.003	0.000	0.000	0.000	0.000
535	A	625	PRO	0	-0.024	-0.008	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	626	ALA	0	0.017	-0.006	46.918	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	627	ASP	-1	-0.884	-0.936	46.448	-0.026	-0.026	0.000	0.000	0.000	0.000
538	A	628	ILE	0	-0.014	0.002	45.088	0.003	0.003	0.000	0.000	0.000	0.000
539	A	629	LYS	1	0.837	0.920	45.880	0.023	0.023	0.000	0.000	0.000	0.000
540	A	630	LEU	0	-0.015	-0.001	41.929	0.001	0.001	0.000	0.000	0.000	0.000
541	A	631	ILE	0	-0.010	-0.010	43.112	0.002	0.002	0.000	0.000	0.000	0.000
542	A	632	PRO	0	-0.001	0.001	38.325	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	633	LYS	1	0.868	0.916	40.012	0.029	0.029	0.000	0.000	0.000	0.000
544	A	634	LYS	1	0.836	0.904	32.747	0.023	0.023	0.000	0.000	0.000	0.000
545	A	635	THR	0	-0.034	-0.007	38.101	0.002	0.002	0.000	0.000	0.000	0.000
546	A	636	THR	0	-0.035	-0.032	37.466	0.001	0.001	0.000	0.000	0.000	0.000
547	A	637	ILE	0	0.015	0.013	37.186	0.001	0.001	0.000	0.000	0.000	0.000
548	A	638	GLU	-1	-0.895	-0.950	35.682	-0.074	-0.074	0.000	0.000	0.000	0.000
549	A	639	GLY	0	-0.027	-0.012	35.508	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	640	SER	0	-0.067	-0.035	31.547	0.002	0.002	0.000	0.000	0.000	0.000
551	A	641	SER	0	-0.027	-0.020	33.080	0.004	0.004	0.000	0.000	0.000	0.000
552	A	642	ILE	0	0.023	-0.004	33.029	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	643	VAL	0	-0.039	-0.013	34.233	0.006	0.006	0.000	0.000	0.000	0.000
554	A	644	ALA	0	0.037	0.037	36.118	-0.006	-0.006	0.000	0.000	0.000	0.000
555	A	645	LEU	0	-0.022	-0.018	37.825	0.005	0.005	0.000	0.000	0.000	0.000
556	A	646	GLU	-1	-0.791	-0.873	41.091	-0.034	-0.034	0.000	0.000	0.000	0.000
557	A	647	GLY	0	0.034	0.009	44.898	0.002	0.002	0.000	0.000	0.000	0.000
558	A	648	LYS	1	0.789	0.897	47.723	0.025	0.025	0.000	0.000	0.000	0.000
559	A	649	ALA	0	0.011	0.026	49.105	0.000	0.000	0.000	0.000	0.000	0.000
560	A	650	ARG	1	0.892	0.917	50.936	0.034	0.034	0.000	0.000	0.000	0.000
561	A	651	LEU	0	-0.040	-0.007	53.067	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	652	ALA	0	0.013	0.002	55.560	0.002	0.002	0.000	0.000	0.000	0.000
563	A	653	SER	0	-0.037	-0.036	57.464	0.001	0.001	0.000	0.000	0.000	0.000
564	A	654	SER	0	0.015	0.010	58.911	0.000	0.000	0.000	0.000	0.000	0.000
565	A	655	GLU	-1	-0.870	-0.934	60.010	-0.034	-0.034	0.000	0.000	0.000	0.000
566	A	656	SER	0	0.003	-0.005	60.509	-0.002	-0.002	0.000	0.000	0.000	0.000
567	A	657	TRP	0	0.030	-0.002	56.569	0.001	0.001	0.000	0.000	0.000	0.000
568	A	658	GLU	-1	-0.918	-0.944	59.796	-0.047	-0.047	0.000	0.000	0.000	0.000
569	A	659	GLY	0	-0.018	-0.005	61.324	0.002	0.002	0.000	0.000	0.000	0.000
570	A	660	VAL	0	-0.075	-0.034	61.348	0.001	0.001	0.000	0.000	0.000	0.000
571	A	661	LEU	0	0.003	0.012	56.538	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	662	TYR	0	-0.012	-0.023	57.068	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	663	ARG	1	0.817	0.914	60.082	0.040	0.040	0.000	0.000	0.000	0.000
574	A	664	PRO	0	0.000	-0.008	62.060	-0.001	-0.001	0.000	0.000	0.000	0.000
575	A	665	VAL	0	0.000	0.005	59.103	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	666	VAL	0	-0.003	0.015	59.288	0.002	0.002	0.000	0.000	0.000	0.000
577	A	667	GLN	0	-0.019	-0.019	60.729	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	668	ALA	0	0.026	0.007	57.479	-0.001	-0.001	0.000	0.000	0.000	0.000
579	A	669	GLU	-1	-0.835	-0.901	58.717	-0.027	-0.027	0.000	0.000	0.000	0.000
580	A	670	LYS	1	0.940	0.989	58.928	0.031	0.031	0.000	0.000	0.000	0.000
581	A	671	THR	0	-0.014	-0.014	55.147	-0.001	-0.001	0.000	0.000	0.000	0.000
582	A	672	VAL	0	-0.001	0.003	52.288	0.001	0.001	0.000	0.000	0.000	0.000
583	A	673	ASP	-1	-0.834	-0.905	51.171	-0.028	-0.028	0.000	0.000	0.000	0.000
584	A	674	ILE	0	0.006	-0.001	46.059	-0.001	-0.001	0.000	0.000	0.000	0.000
585	A	675	ARG	1	0.805	0.874	42.479	0.045	0.045	0.000	0.000	0.000	0.000
586	A	676	LEU	0	-0.001	0.009	40.190	-0.003	-0.003	0.000	0.000	0.000	0.000
587	A	677	ILE	0	0.028	0.003	37.512	0.004	0.004	0.000	0.000	0.000	0.000
588	A	678	PRO	0	0.039	0.016	32.502	-0.003	-0.003	0.000	0.000	0.000	0.000
589	A	679	TYR	0	-0.012	-0.044	31.956	-0.004	-0.004	0.000	0.000	0.000	0.000
590	A	680	TYR	0	0.030	-0.004	29.838	0.000	0.000	0.000	0.000	0.000	0.000
591	A	681	ALA	0	0.001	0.003	31.764	-0.002	-0.002	0.000	0.000	0.000	0.000
592	A	682	TRP	0	-0.006	0.016	34.557	0.009	0.009	0.000	0.000	0.000	0.000
593	A	683	GLY	0	0.031	0.016	36.294	-0.007	-0.007	0.000	0.000	0.000	0.000
594	A	684	ASN	0	-0.077	-0.054	34.420	-0.007	-0.007	0.000	0.000	0.000	0.000
595	A	685	ARG	1	0.804	0.860	38.533	0.067	0.067	0.000	0.000	0.000	0.000
596	A	686	GLY	0	0.026	0.027	42.269	0.004	0.004	0.000	0.000	0.000	0.000
597	A	687	LYS	1	0.940	0.978	43.848	0.071	0.071	0.000	0.000	0.000	0.000
598	A	688	GLY	0	-0.007	-0.005	45.628	0.004	0.004	0.000	0.000	0.000	0.000
599	A	689	GLU	-1	-0.827	-0.870	45.869	-0.062	-0.062	0.000	0.000	0.000	0.000
600	A	690	MET	0	-0.041	-0.006	38.796	0.002	0.002	0.000	0.000	0.000	0.000
601	A	691	THR	0	0.004	-0.013	41.850	-0.003	-0.003	0.000	0.000	0.000	0.000
602	A	692	VAL	0	0.030	0.016	36.337	0.002	0.002	0.000	0.000	0.000	0.000
603	A	693	TRP	0	0.021	0.016	37.194	0.005	0.005	0.000	0.000	0.000	0.000
604	A	694	MET	0	0.011	0.021	41.694	0.002	0.002	0.000	0.000	0.000	0.000
605	A	695	PRO	0	0.071	0.031	45.195	0.000	0.000	0.000	0.000	0.000	0.000
606	A	696	LEU	0	0.004	0.018	45.170	0.002	0.002	0.000	0.000	0.000	0.000
607	A	697	ALA	0	-0.013	-0.007	48.277	0.001	0.001	0.000	0.000	0.000	0.000
608	A	698	ARG	1	0.801	0.860	45.737	0.049	0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:SER)