FMO DATABASE

FMODB ID: 438YN

Calculation Name: 1M1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1M1C

Chain ID: A

ChEMBL ID:

UniProt ID: P32503

Base Structure: X-ray

Registration Date: 2023-06-19

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	651
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-15311857.20409
FMO2-HF: Nuclear repulsion	15055347.485833
FMO2-HF: Total energy	-256509.718256
FMO2-MP2: Total energy	-257257.713061

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.
-38.914	-23.038	23.021	-13.159	-25.739	-0.101

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 : -0.022 / q_NPA : -0.008

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	ARG	1	0.892	0.956	3.414	-1.970	0.108	0.022	-0.924	-1.175	0.005
4	A	4	PHE	0	-0.008	0.014	3.026	-0.989	-0.070	0.080	-0.251	-0.748	0.001
5	A	5	VAL	0	0.020	0.000	4.109	-0.464	-0.052	0.000	-0.116	-0.297	0.000
6	A	6	THR	0	-0.063	-0.044	6.404	0.407	0.407	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.852	0.907	8.124	-0.328	-0.328	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.016	0.012	7.390	0.087	0.087	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.007	-0.009	10.647	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.048	-0.038	13.074	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.808	-0.877	11.505	0.160	0.160	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.918	0.979	13.743	-0.070	-0.070	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.082	-0.041	14.536	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.057	0.017	10.178	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.942	-0.953	12.224	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.027	-0.009	8.430	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.024	-0.001	11.089	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.020	-0.011	11.519	0.086	0.086	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.032	0.022	12.078	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.051	-0.002	14.107	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.051	-0.028	17.643	0.026	0.026	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.847	-0.929	20.351	0.102	0.102	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.858	0.928	23.894	-0.108	-0.108	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.083	0.049	20.331	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.090	-0.051	20.246	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.024	0.006	14.083	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.025	-0.019	19.804	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.050	0.036	16.481	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.014	-0.019	18.575	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.021	-0.006	18.524	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.921	0.974	21.554	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.020	0.007	23.678	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.819	0.895	25.357	-0.052	-0.052	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.010	0.009	27.326	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.815	-0.905	29.695	0.048	0.048	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.007	-0.012	32.032	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.825	0.908	31.028	-0.059	-0.059	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.036	0.005	36.793	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.798	-0.870	40.000	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.042	-0.024	40.561	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.014	0.014	41.245	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.005	-0.013	35.661	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	PHE	0	-0.005	0.009	37.147	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.032	-0.024	33.135	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.884	0.967	30.834	-0.068	-0.068	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.022	0.010	29.861	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.054	-0.054	27.039	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.051	-0.021	26.329	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.015	0.013	21.919	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.039	-0.024	21.750	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.038	0.020	17.670	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.853	0.932	19.218	-0.132	-0.132	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.036	0.018	14.130	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.031	0.021	17.895	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.014	0.011	14.537	0.031	0.031	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.037	-0.005	17.077	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.014	-0.006	19.165	0.010	0.010	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.007	-0.017	20.004	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.013	0.018	16.119	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.017	0.006	18.912	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.023	-0.020	16.742	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.033	0.003	19.241	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.021	-0.011	17.321	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.015	-0.009	19.990	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.904	-0.937	20.457	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.072	0.040	18.957	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.025	-0.013	17.786	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.026	-0.021	18.122	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.025	-0.007	14.879	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.021	0.014	16.654	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.865	-0.938	14.253	-0.368	-0.368	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.010	0.017	15.367	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.034	-0.018	16.816	0.024	0.024	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.018	-0.008	20.475	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.808	0.858	21.487	0.273	0.273	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.802	0.907	24.388	0.131	0.131	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.020	-0.060	25.534	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.042	0.000	21.834	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.033	-0.010	25.388	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.023	-0.026	25.038	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.866	-0.926	22.230	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.037	0.011	20.888	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.024	0.019	21.649	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.007	-0.006	24.985	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.030	0.028	26.606	0.014	0.014	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.008	-0.019	29.577	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.814	-0.894	31.679	-0.095	-0.095	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.055	-0.048	31.272	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.014	-0.002	28.936	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.023	-0.022	31.962	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.076	-0.031	35.545	0.006	0.006	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.695	-0.791	31.699	-0.113	-0.113	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.038	-0.025	33.858	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.916	0.958	36.082	0.073	0.073	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.060	-0.020	38.088	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.014	-0.020	33.757	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.053	-0.020	35.095	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.033	0.025	37.845	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.037	-0.019	37.811	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.031	0.014	41.177	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.039	0.015	43.181	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.037	0.004	43.781	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.023	0.026	42.419	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.027	0.000	38.824	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.011	0.005	39.504	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	SER	0	-0.013	-0.002	41.548	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.890	0.941	33.766	0.078	0.078	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.011	-0.003	36.944	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.008	-0.003	37.819	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.014	-0.004	37.260	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.001	-0.003	32.534	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.070	-0.033	34.198	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.012	0.013	35.119	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.062	-0.012	30.501	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.873	0.916	27.413	0.063	0.063	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.039	0.009	25.469	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.033	-0.032	19.128	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.732	-0.864	17.778	-0.254	-0.254	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.006	-0.021	14.871	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.861	0.904	13.742	0.284	0.284	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.024	0.020	10.000	0.021	0.021	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.074	0.039	11.669	0.046	0.046	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.013	0.022	14.307	0.034	0.034	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.049	-0.033	9.543	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.028	0.020	9.853	0.023	0.023	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.031	0.021	10.819	0.104	0.104	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.029	-0.008	12.636	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.004	-0.001	6.071	0.016	0.016	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.805	0.901	10.482	-0.084	-0.084	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.038	0.027	12.701	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.003	-0.016	10.980	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.043	-0.047	8.439	0.158	0.158	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.036	0.025	13.750	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.004	-0.001	17.165	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.044	-0.030	14.567	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.005	0.000	16.208	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.008	0.000	19.291	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.789	-0.853	20.175	0.056	0.056	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.079	-0.054	17.471	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.028	-0.001	22.389	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.021	-0.021	20.834	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.037	-0.004	20.476	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.018	-0.012	22.754	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.061	0.032	23.477	0.011	0.011	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.021	-0.002	23.109	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.820	-0.908	23.913	0.103	0.103	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.014	-0.010	23.786	0.017	0.017	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.025	-0.013	23.913	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.007	0.063	26.901	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.009	0.007	28.776	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.014	-0.029	30.743	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.761	-0.873	33.724	0.074	0.074	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.036	-0.008	35.451	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.801	0.877	37.364	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.017	0.012	34.859	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.863	0.905	35.136	-0.070	-0.070	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.033	0.029	29.444	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.964	0.964	30.734	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.046	0.028	26.488	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.026	-0.014	29.401	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.002	0.002	25.596	0.007	0.007	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.014	-0.008	27.123	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.022	0.009	26.328	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.775	-0.868	28.943	0.085	0.085	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.830	-0.935	26.682	0.118	0.118	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.105	-0.076	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.024	-0.013	32.661	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.010	0.018	29.494	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.033	-0.013	26.336	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.019	-0.003	26.693	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.056	-0.024	25.741	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.009	0.002	18.872	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.009	-0.011	23.319	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	TRP	0	-0.007	-0.018	21.477	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.008	0.024	20.345	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	176	SER	0	0.044	0.036	23.461	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.789	-0.873	25.821	0.041	0.041	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.782	0.894	29.366	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.025	-0.029	32.165	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.049	-0.035	32.212	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.857	-0.933	28.603	0.023	0.023	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.003	0.017	31.746	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.025	-0.015	27.363	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.019	-0.009	25.599	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.808	-0.869	28.865	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	186	TRP	0	0.061	0.015	26.842	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.021	0.005	29.320	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLN	0	0.004	-0.006	29.201	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.043	-0.032	29.216	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.076	0.014	29.718	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.899	-0.909	32.190	-0.071	-0.071	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.004	-0.010	32.243	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.022	-0.023	32.196	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.004	0.034	30.017	0.004	0.004	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.022	-0.042	32.133	0.004	0.004	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.018	0.007	32.288	0.005	0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.743	-0.852	29.494	-0.087	-0.087	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.019	0.029	28.418	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.022	0.017	23.385	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.037	0.009	24.490	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.013	0.037	19.942	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.762	-0.872	20.769	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.036	0.011	19.841	-0.021	-0.021	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.828	0.902	21.807	0.150	0.150	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.008	0.012	20.327	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.050	-0.017	18.241	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.003	-0.006	21.963	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.113	0.044	23.987	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.034	0.016	23.729	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.758	-0.825	19.632	-0.111	-0.111	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.009	-0.003	20.583	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.037	0.004	22.641	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.031	0.014	15.402	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.019	-0.016	17.728	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.005	-0.001	19.762	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.007	0.029	22.078	0.007	0.007	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.059	-0.022	16.736	0.011	0.011	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.039	0.004	18.637	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.007	-0.002	20.708	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.824	0.908	22.036	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	221	TRP	0	-0.038	-0.034	17.511	0.008	0.008	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.057	-0.040	22.032	0.010	0.010	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.789	0.887	19.847	-0.162	-0.162	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.771	0.861	23.210	-0.075	-0.075	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.075	-0.033	21.486	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.026	-0.036	23.055	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.027	0.010	17.689	0.019	0.019	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.018	0.028	15.344	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.008	-0.022	12.025	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.773	-0.882	15.020	0.132	0.132	0.000	0.000	0.000	0.000
231	A	231	TYR	0	0.017	0.007	13.669	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.777	-0.867	19.137	0.062	0.062	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.030	-0.029	19.124	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.028	0.008	21.273	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.019	-0.008	22.050	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.062	-0.047	17.911	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.015	-0.024	21.539	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.860	-0.917	24.587	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.755	0.868	27.813	0.045	0.045	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.050	-0.033	24.621	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.009	0.018	26.493	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.020	0.001	24.621	-0.014	-0.014	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.786	0.885	25.218	0.114	0.114	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.002	-0.017	24.748	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.025	-0.018	27.226	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.032	-0.016	29.817	0.005	0.005	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.015	-0.003	30.258	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.059	-0.030	27.473	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.013	-0.003	30.654	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.868	-0.908	28.903	-0.017	-0.017	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.038	0.015	27.046	0.004	0.004	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.881	-0.943	29.166	-0.028	-0.028	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.772	-0.883	32.083	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.101	-0.051	28.066	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.058	-0.022	28.579	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.956	-0.970	32.824	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.019	-0.017	36.240	0.002	0.002	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.966	-0.973	37.478	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.697	0.832	31.790	0.015	0.015	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.031	0.004	35.304	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.752	-0.872	31.799	0.018	0.018	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.862	-0.895	31.111	0.017	0.017	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.047	-0.039	31.791	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.012	0.009	26.151	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.855	0.928	26.818	-0.013	-0.013	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.020	0.014	22.274	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.041	-0.006	20.945	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.043	0.004	20.971	0.006	0.006	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.007	-0.043	16.237	-0.016	-0.016	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.926	0.951	16.171	0.020	0.020	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.014	-0.011	17.275	-0.027	-0.027	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.004	0.035	15.709	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.013	0.009	10.458	-0.034	-0.034	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.108	-0.093	13.449	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.043	0.028	16.102	-0.035	-0.035	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.035	0.022	9.702	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.931	0.975	11.821	0.150	0.150	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.780	0.870	12.808	0.081	0.081	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.047	0.036	13.930	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.012	0.007	9.186	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.019	0.016	12.591	-0.100	-0.100	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.076	-0.043	14.393	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.067	-0.052	15.723	0.022	0.022	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.878	0.934	14.417	0.297	0.297	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.010	-0.004	11.724	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.013	-0.010	8.900	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.037	0.012	7.768	-0.435	-0.435	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.061	0.035	8.447	-0.087	-0.087	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.017	-0.014	4.995	0.075	0.075	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.055	-0.035	2.638	-1.534	0.194	0.294	-0.570	-1.452	0.000
291	A	291	THR	0	0.021	-0.001	4.170	-0.105	0.125	0.000	-0.031	-0.198	0.000
292	A	292	ALA	0	0.001	0.000	6.906	0.354	0.354	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.024	-0.017	2.449	-0.249	0.028	0.894	-0.298	-0.872	-0.002
294	A	294	GLN	0	0.045	0.045	3.403	0.477	2.084	0.092	-0.479	-1.219	-0.002
295	A	295	LEU	0	-0.020	-0.011	4.860	-0.019	0.036	0.002	0.012	-0.070	0.000
296	A	296	LEU	0	-0.014	-0.010	7.359	0.015	0.015	0.000	0.000	0.000	0.000
297	A	297	ALA	0	-0.011	-0.017	4.618	-0.310	-0.133	0.004	-0.043	-0.138	0.000
298	A	298	GLN	0	-0.024	-0.028	6.647	-0.451	-0.451	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.016	-0.002	9.122	-0.174	-0.174	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.043	-0.001	8.375	-0.152	-0.152	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.044	-0.006	10.546	-0.080	-0.080	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.864	0.929	13.833	-0.213	-0.213	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.007	-0.008	15.043	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.007	-0.003	17.590	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	305	PRO	0	0.002	0.018	21.365	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.045	-0.005	23.829	0.000	0.000	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.031	-0.003	26.803	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.077	0.039	27.968	0.007	0.007	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.825	-0.932	29.135	0.096	0.096	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.058	-0.005	25.390	0.005	0.005	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.039	-0.065	24.409	0.014	0.014	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.019	0.016	25.606	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	TRP	0	-0.003	-0.011	15.752	0.000	0.000	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.043	-0.026	20.570	0.012	0.012	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.056	-0.014	22.718	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	316	HIS	1	0.838	0.908	22.341	-0.135	-0.135	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.779	-0.887	19.868	0.219	0.219	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.014	0.007	16.040	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	319	LEU	0	0.004	0.014	18.067	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.007	0.000	14.440	0.012	0.012	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.004	0.019	15.832	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.000	-0.009	12.987	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.014	0.014	14.291	0.002	0.002	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.897	0.916	17.260	0.049	0.049	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.033	0.029	16.885	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.026	0.018	18.661	0.014	0.014	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.089	-0.069	18.933	-0.034	-0.034	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.006	-0.006	20.989	0.021	0.021	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.716	0.827	15.909	0.380	0.380	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.040	0.043	21.736	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.774	0.897	24.283	0.117	0.117	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.027	0.014	26.776	0.016	0.016	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.018	0.022	26.725	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	334	PHE	0	0.029	0.009	27.311	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.008	0.026	23.867	-0.008	-0.008	0.000	0.000	0.000	0.000
336	A	336	LEU	0	0.021	0.022	19.250	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.062	-0.031	22.146	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.026	0.012	23.738	-0.015	-0.015	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.795	-0.878	22.590	-0.262	-0.262	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.018	0.025	17.650	0.012	0.012	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.011	0.001	19.353	0.005	0.005	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.008	-0.017	17.124	-0.042	-0.042	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.029	0.034	11.918	-0.058	-0.058	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.003	-0.022	9.069	0.075	0.075	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.013	0.001	9.711	-0.213	-0.213	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.011	-0.005	3.582	-0.076	0.160	0.010	-0.054	-0.192	0.000
347	A	347	ALA	0	0.018	0.016	5.088	-1.229	-1.210	-0.001	-0.002	-0.016	0.000
348	A	348	LEU	0	-0.032	-0.022	6.762	-0.110	-0.110	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.905	-0.959	5.615	-0.104	-0.104	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.749	-0.872	2.027	-23.823	-21.193	11.127	-6.613	-7.145	-0.084
351	A	351	TRP	0	-0.026	-0.011	3.998	0.878	1.077	-0.001	-0.005	-0.193	0.000
352	A	352	SER	0	-0.031	-0.035	6.127	0.291	0.291	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.022	-0.001	5.657	0.319	0.319	0.000	0.000	0.000	0.000
354	A	354	ILE	0	0.003	-0.004	2.486	-0.231	-0.067	2.568	-0.394	-2.337	0.003
355	A	355	MET	0	-0.067	-0.030	5.600	0.356	0.356	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.054	-0.014	9.114	0.127	0.127	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.796	0.880	8.774	0.109	0.109	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.063	0.036	8.065	0.156	0.156	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.797	-0.867	8.462	0.412	0.412	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.007	0.010	3.703	-0.377	0.009	0.004	-0.069	-0.321	0.000
361	A	361	VAL	0	0.025	0.015	4.184	0.040	0.596	0.030	-0.146	-0.441	0.001
362	A	362	PHE	0	0.038	0.023	5.251	-0.248	-0.159	-0.001	-0.001	-0.088	0.000
363	A	363	THR	0	0.017	-0.006	7.425	-0.202	-0.202	0.000	0.000	0.000	0.000
364	A	364	TYR	0	-0.039	-0.042	2.639	-6.484	-3.385	6.406	-2.289	-7.216	-0.023
365	A	365	ALA	0	0.048	0.027	4.788	-0.287	-0.201	-0.001	-0.007	-0.078	0.000
366	A	366	MET	0	0.001	0.004	7.150	-0.261	-0.261	0.000	0.000	0.000	0.000
367	A	367	GLN	0	0.025	0.010	7.502	-0.182	-0.182	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.023	0.009	5.885	-0.049	-0.049	0.000	0.000	0.000	0.000
369	A	369	SER	0	-0.034	-0.026	8.685	-0.063	-0.063	0.000	0.000	0.000	0.000
370	A	370	VAL	0	-0.011	-0.014	11.929	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.025	0.017	10.281	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	372	LEU	0	-0.005	0.017	11.779	-0.012	-0.012	0.000	0.000	0.000	0.000
373	A	373	ASN	0	-0.006	-0.022	13.183	-0.030	-0.030	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.022	-0.042	15.385	-0.018	-0.018	0.000	0.000	0.000	0.000
375	A	375	GLY	0	-0.002	0.011	15.036	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	376	LEU	0	0.016	-0.006	16.007	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.020	-0.011	18.447	-0.017	-0.017	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.003	-0.027	18.613	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.741	0.871	19.151	-0.138	-0.138	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.834	0.899	21.129	-0.118	-0.118	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.021	-0.008	24.079	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.858	0.922	19.704	-0.168	-0.168	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.931	0.978	24.397	-0.093	-0.093	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.069	-0.044	26.371	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.018	0.020	28.010	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	386	PHE	0	-0.028	-0.025	26.363	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.012	-0.026	25.986	0.007	0.007	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.042	-0.025	23.881	0.016	0.016	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.025	-0.006	25.427	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.056	-0.003	22.113	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.904	-0.951	24.992	0.090	0.090	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.853	-0.951	22.029	0.122	0.122	0.000	0.000	0.000	0.000
393	A	393	SER	0	0.007	0.005	25.464	0.000	0.000	0.000	0.000	0.000	0.000
394	A	394	TYR	0	-0.048	-0.053	19.685	0.009	0.009	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.901	-0.936	21.904	0.089	0.089	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.858	-0.923	23.663	0.075	0.075	0.000	0.000	0.000	0.000
397	A	397	GLY	0	0.059	0.028	21.997	0.004	0.004	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.045	-0.020	16.635	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.060	-0.050	16.058	0.014	0.014	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.066	0.043	18.974	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.041	-0.018	16.925	-0.007	-0.007	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.028	0.012	16.803	0.016	0.016	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.836	-0.925	12.475	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.030	-0.042	11.781	-0.017	-0.017	0.000	0.000	0.000	0.000
405	A	405	PHE	0	0.004	0.026	13.367	0.051	0.051	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.021	0.010	9.726	0.019	0.019	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.038	-0.039	8.116	0.090	0.090	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.039	0.014	10.220	0.063	0.063	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.009	0.020	13.242	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	LEU	0	0.000	0.003	6.833	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.012	0.022	10.748	0.007	0.007	0.000	0.000	0.000	0.000
412	A	412	CYS	0	-0.060	-0.017	12.091	-0.031	-0.031	0.000	0.000	0.000	0.000
413	A	413	CYS	0	-0.026	-0.018	13.803	-0.021	-0.021	0.000	0.000	0.000	0.000
414	A	414	THR	0	-0.011	-0.045	9.896	0.013	0.013	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.005	0.012	12.864	-0.015	-0.015	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.091	-0.060	8.535	-0.072	-0.072	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.820	-0.882	7.796	0.731	0.731	0.000	0.000	0.000	0.000
418	A	418	ALA	0	0.027	0.028	6.436	0.557	0.557	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.033	-0.014	2.315	-1.333	-0.468	1.493	-0.875	-1.484	0.000
420	A	420	LEU	0	0.021	0.016	4.795	-0.546	-0.482	-0.001	-0.004	-0.059	0.000
421	A	421	ASN	0	0.044	0.016	5.927	-0.580	-0.580	0.000	0.000	0.000	0.000
422	A	422	GLY	0	-0.005	0.009	8.136	-0.196	-0.196	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.049	0.006	9.302	0.045	0.045	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.022	-0.017	12.566	0.053	0.053	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.829	-0.905	15.813	-0.033	-0.033	0.000	0.000	0.000	0.000
426	A	426	VAL	0	-0.006	0.012	11.566	0.005	0.005	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.056	-0.043	12.087	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	428	VAL	0	0.020	0.010	11.328	0.013	0.013	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.032	-0.018	13.498	-0.005	-0.005	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.044	0.011	15.528	0.007	0.007	0.000	0.000	0.000	0.000
431	A	431	PRO	0	0.037	0.018	19.478	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.839	-0.899	22.177	0.118	0.118	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.048	-0.031	20.852	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.039	0.000	21.306	0.009	0.009	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.848	-0.910	23.412	0.076	0.076	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.026	-0.034	23.126	0.006	0.006	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.937	-0.967	27.436	0.075	0.075	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.018	0.011	27.063	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	439	VAL	0	-0.002	0.008	28.820	0.006	0.006	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.045	-0.008	27.263	0.005	0.005	0.000	0.000	0.000	0.000
441	A	441	GLN	0	0.030	0.019	30.121	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	VAL	0	0.027	0.005	28.960	0.005	0.005	0.000	0.000	0.000	0.000
443	A	443	PRO	0	-0.011	-0.013	31.725	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.078	-0.050	33.782	0.004	0.004	0.000	0.000	0.000	0.000
445	A	445	THR	0	-0.005	0.013	36.193	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	446	VAL	0	0.029	0.004	38.857	0.002	0.002	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.066	-0.025	40.082	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.880	-0.923	41.777	0.049	0.049	0.000	0.000	0.000	0.000
449	A	449	PRO	0	-0.008	-0.020	42.185	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	ALA	0	-0.065	-0.024	40.139	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	GLY	0	0.008	0.015	40.293	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	452	TYR	0	-0.047	-0.029	34.594	0.001	0.001	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.032	-0.017	34.977	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.020	-0.024	38.182	0.002	0.002	0.000	0.000	0.000	0.000
455	A	455	VAL	0	-0.001	0.003	38.728	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.906	-0.941	39.890	0.052	0.052	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.920	-0.944	40.062	0.055	0.055	0.000	0.000	0.000	0.000
458	A	458	HIS	0	-0.049	-0.039	35.407	0.005	0.005	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.029	-0.004	32.419	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.025	0.017	33.609	0.004	0.004	0.000	0.000	0.000	0.000
461	A	461	VAL	0	-0.041	-0.019	28.365	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	462	VAL	0	0.015	0.008	29.670	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.043	0.037	25.815	0.003	0.003	0.000	0.000	0.000	0.000
464	A	464	VAL	0	-0.010	-0.002	20.116	0.001	0.001	0.000	0.000	0.000	0.000
465	A	465	PRO	0	0.012	0.026	23.122	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.020	-0.008	21.871	0.014	0.014	0.000	0.000	0.000	0.000
467	A	467	ALA	0	-0.025	-0.015	20.253	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	468	CYS	0	-0.070	-0.008	17.358	0.008	0.008	0.000	0.000	0.000	0.000
469	A	469	SER	0	0.005	-0.030	19.512	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	470	PRO	0	-0.001	0.000	16.997	0.011	0.011	0.000	0.000	0.000	0.000
471	A	471	TYR	0	-0.018	-0.025	16.655	0.001	0.001	0.000	0.000	0.000	0.000
472	A	472	MET	0	0.013	0.015	12.699	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.015	-0.010	10.923	-0.012	-0.012	0.000	0.000	0.000	0.000
474	A	474	PHE	0	0.010	0.004	13.677	0.010	0.010	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.036	-0.010	14.342	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	476	VAL	0	0.001	0.012	12.605	0.012	0.012	0.000	0.000	0.000	0.000
477	A	477	ALA	0	0.057	0.017	15.483	-0.013	-0.013	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.002	0.012	17.815	0.010	0.010	0.000	0.000	0.000	0.000
479	A	479	PHE	0	-0.040	-0.023	18.681	-0.008	-0.008	0.000	0.000	0.000	0.000
480	A	480	ASP	-1	-0.788	-0.871	21.047	0.171	0.171	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.037	-0.034	23.091	-0.015	-0.015	0.000	0.000	0.000	0.000
482	A	482	ALA	0	0.007	0.017	24.790	0.005	0.005	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.009	-0.033	22.653	-0.007	-0.007	0.000	0.000	0.000	0.000
484	A	484	PRO	0	0.039	0.006	24.593	0.002	0.002	0.000	0.000	0.000	0.000
485	A	485	TYR	0	-0.005	0.008	19.063	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	486	CYS	0	-0.041	0.008	19.691	0.009	0.009	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.044	0.026	21.638	-0.006	-0.006	0.000	0.000	0.000	0.000
488	A	488	ASN	0	-0.076	-0.059	22.838	-0.004	-0.004	0.000	0.000	0.000	0.000
489	A	489	PHE	0	0.001	0.014	26.113	0.005	0.005	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.022	0.012	28.759	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	491	ILE	0	0.016	0.014	32.516	0.003	0.003	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.865	0.918	32.818	-0.070	-0.070	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.010	-0.002	37.195	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.009	0.003	39.741	0.002	0.002	0.000	0.000	0.000	0.000
495	A	495	ASN	0	-0.003	-0.004	40.322	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	496	LYS	1	0.938	0.958	42.164	-0.042	-0.042	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.028	0.026	43.061	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	0.001	-0.008	47.232	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.971	0.964	49.830	-0.028	-0.028	0.000	0.000	0.000	0.000
500	A	500	LYS	1	0.895	0.954	49.865	-0.035	-0.035	0.000	0.000	0.000	0.000
501	A	501	GLY	0	0.022	0.026	45.926	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	ALA	0	-0.028	-0.008	42.961	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.025	0.002	41.516	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	TYR	0	0.005	0.002	36.616	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	505	ASP	-1	-0.829	-0.909	34.248	0.063	0.063	0.000	0.000	0.000	0.000
506	A	506	LYS	1	0.779	0.897	31.811	-0.073	-0.073	0.000	0.000	0.000	0.000
507	A	507	LEU	0	0.013	0.038	26.989	0.002	0.002	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.750	-0.881	30.804	0.074	0.074	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.006	0.004	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	510	TRP	0	-0.003	-0.013	24.199	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.790	0.893	28.695	-0.078	-0.078	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.030	-0.005	30.651	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.042	0.009	33.075	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	514	TRP	0	-0.009	0.004	25.468	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.022	0.012	30.708	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.023	-0.022	32.317	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	517	ARG	1	0.869	0.932	32.245	-0.074	-0.074	0.000	0.000	0.000	0.000
518	A	518	VAL	0	-0.021	-0.002	28.982	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	519	ALA	0	0.018	0.014	32.238	-0.002	-0.002	0.000	0.000	0.000	0.000
520	A	520	GLY	0	0.002	0.005	35.721	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.059	-0.054	37.204	-0.004	-0.004	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.753	-0.846	37.135	0.065	0.065	0.000	0.000	0.000	0.000
523	A	523	THR	0	-0.018	-0.031	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	524	HIS	0	-0.005	0.011	38.441	0.003	0.003	0.000	0.000	0.000	0.000
525	A	525	PHE	0	-0.027	-0.016	36.518	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	526	LYS	1	0.930	0.956	40.677	-0.043	-0.043	0.000	0.000	0.000	0.000
527	A	527	VAL	0	0.047	0.032	37.805	-0.002	-0.002	0.000	0.000	0.000	0.000
528	A	528	TYR	0	-0.015	-0.003	40.678	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	GLY	0	0.045	0.012	41.691	-0.001	-0.001	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.939	-0.968	41.357	0.052	0.052	0.000	0.000	0.000	0.000
531	A	531	THR	0	0.044	0.034	35.978	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	532	HIS	1	0.804	0.889	36.434	-0.052	-0.052	0.000	0.000	0.000	0.000
533	A	533	GLY	0	0.073	0.052	36.232	-0.002	-0.002	0.000	0.000	0.000	0.000
534	A	534	LEU	0	0.005	0.003	37.691	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	535	THR	0	-0.009	-0.006	38.624	0.001	0.001	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.776	0.852	37.677	-0.057	-0.057	0.000	0.000	0.000	0.000
537	A	537	PHE	0	-0.018	-0.015	32.374	0.002	0.002	0.000	0.000	0.000	0.000
538	A	538	TYR	0	0.011	0.019	28.489	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	539	ALA	0	0.059	0.027	29.717	0.003	0.003	0.000	0.000	0.000	0.000
540	A	540	ASP	-1	-0.817	-0.885	28.892	0.083	0.083	0.000	0.000	0.000	0.000
541	A	541	ASN	0	-0.115	-0.084	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	542	GLY	0	0.051	0.041	26.911	-0.003	-0.003	0.000	0.000	0.000	0.000
543	A	543	ASP	-1	-0.782	-0.873	23.525	0.119	0.119	0.000	0.000	0.000	0.000
544	A	544	THR	0	-0.118	-0.063	25.401	-0.005	-0.005	0.000	0.000	0.000	0.000
545	A	545	TRP	0	0.046	0.033	22.212	-0.004	-0.004	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.018	-0.027	26.579	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.048	0.028	24.206	-0.003	-0.003	0.000	0.000	0.000	0.000
548	A	548	ILE	0	0.017	0.018	24.234	-0.007	-0.007	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.033	-0.009	27.476	0.001	0.001	0.000	0.000	0.000	0.000
550	A	550	GLU	-1	-0.714	-0.833	28.830	0.099	0.099	0.000	0.000	0.000	0.000
551	A	551	PHE	0	0.029	0.012	30.860	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.110	-0.059	29.174	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	553	THR	0	-0.004	-0.016	27.513	0.001	0.001	0.000	0.000	0.000	0.000
554	A	554	ASP	-1	-0.798	-0.867	29.700	0.072	0.072	0.000	0.000	0.000	0.000
555	A	555	GLY	0	0.024	0.006	33.187	0.001	0.001	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.882	-0.937	34.461	0.055	0.055	0.000	0.000	0.000	0.000
557	A	557	VAL	0	-0.039	-0.021	36.149	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	558	MET	0	-0.009	-0.016	35.761	0.004	0.004	0.000	0.000	0.000	0.000
559	A	559	GLU	-1	-0.920	-0.949	36.281	0.050	0.050	0.000	0.000	0.000	0.000
560	A	560	VAL	0	0.026	0.004	35.904	-0.001	-0.001	0.000	0.000	0.000	0.000
561	A	561	PHE	0	-0.050	-0.017	39.126	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	562	VAL	0	0.052	0.021	38.995	0.001	0.001	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.036	-0.029	41.375	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	564	ALA	0	-0.011	-0.021	43.060	0.001	0.001	0.000	0.000	0.000	0.000
565	A	565	ILE	0	0.023	0.036	40.194	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	GLU	-1	-0.778	-0.883	42.322	0.048	0.048	0.000	0.000	0.000	0.000
567	A	567	ARG	1	0.803	0.894	41.742	-0.037	-0.037	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.880	0.932	35.736	-0.063	-0.063	0.000	0.000	0.000	0.000
569	A	569	ALA	0	0.001	-0.007	41.126	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	570	ARG	1	0.914	0.958	34.968	-0.058	-0.058	0.000	0.000	0.000	0.000
571	A	571	HIS	0	0.075	0.055	38.411	0.003	0.003	0.000	0.000	0.000	0.000
572	A	572	PHE	0	-0.048	-0.031	34.973	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	-0.002	-0.001	36.213	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	574	GLU	-1	-0.830	-0.899	39.197	0.037	0.037	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.015	-0.004	36.999	0.000	0.000	0.000	0.000	0.000	0.000
576	A	576	PRO	0	-0.008	0.012	40.768	-0.001	-0.001	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.917	0.941	42.130	-0.038	-0.038	0.000	0.000	0.000	0.000
578	A	578	LEU	0	0.025	0.037	38.350	0.001	0.001	0.000	0.000	0.000	0.000
579	A	579	ASN	0	0.026	0.004	42.067	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	580	SER	0	-0.039	-0.040	43.615	-0.002	-0.002	0.000	0.000	0.000	0.000
581	A	581	PRO	0	0.027	0.016	46.366	0.001	0.001	0.000	0.000	0.000	0.000
582	A	582	ALA	0	0.008	0.001	47.963	0.000	0.000	0.000	0.000	0.000	0.000
583	A	583	PHE	0	-0.039	-0.023	47.052	0.000	0.000	0.000	0.000	0.000	0.000
584	A	584	PHE	0	0.012	0.021	39.649	0.001	0.001	0.000	0.000	0.000	0.000
585	A	585	ARG	1	0.847	0.882	41.955	-0.036	-0.036	0.000	0.000	0.000	0.000
586	A	586	SER	0	0.004	0.006	38.291	0.001	0.001	0.000	0.000	0.000	0.000
587	A	587	VAL	0	-0.002	0.004	35.366	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	588	GLU	-1	-0.787	-0.868	30.584	0.064	0.064	0.000	0.000	0.000	0.000
589	A	589	VAL	0	0.001	-0.002	29.499	-0.003	-0.003	0.000	0.000	0.000	0.000
590	A	590	SER	0	0.009	-0.007	27.580	0.003	0.003	0.000	0.000	0.000	0.000
591	A	591	THR	0	-0.013	0.017	23.949	-0.007	-0.007	0.000	0.000	0.000	0.000
592	A	592	THR	0	0.023	0.008	23.187	0.003	0.003	0.000	0.000	0.000	0.000
593	A	593	ILE	0	0.027	0.012	18.729	-0.002	-0.002	0.000	0.000	0.000	0.000
594	A	594	TYR	0	-0.076	-0.036	22.276	-0.007	-0.007	0.000	0.000	0.000	0.000
595	A	595	ASP	-1	-0.907	-0.963	21.529	0.053	0.053	0.000	0.000	0.000	0.000
596	A	596	THR	0	-0.055	-0.022	16.065	0.014	0.014	0.000	0.000	0.000	0.000
597	A	597	HIS	0	-0.009	-0.002	18.111	-0.012	-0.012	0.000	0.000	0.000	0.000
598	A	598	VAL	0	0.024	0.019	15.804	0.010	0.010	0.000	0.000	0.000	0.000
599	A	599	GLN	0	-0.065	-0.040	18.594	-0.023	-0.023	0.000	0.000	0.000	0.000
600	A	600	ALA	0	0.039	0.024	20.687	0.012	0.012	0.000	0.000	0.000	0.000
601	A	601	GLY	0	0.057	0.024	22.528	-0.013	-0.013	0.000	0.000	0.000	0.000
602	A	602	ALA	0	-0.045	-0.022	26.139	0.001	0.001	0.000	0.000	0.000	0.000
603	A	603	HIS	0	0.012	0.003	27.172	-0.008	-0.008	0.000	0.000	0.000	0.000
604	A	604	ALA	0	0.014	0.026	23.210	-0.006	-0.006	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.004	-0.004	22.775	0.014	0.014	0.000	0.000	0.000	0.000
606	A	606	TYR	0	-0.011	-0.003	18.128	-0.007	-0.007	0.000	0.000	0.000	0.000
607	A	607	HIS	0	0.023	-0.003	19.090	0.007	0.007	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.028	0.013	16.099	0.009	0.009	0.000	0.000	0.000	0.000
609	A	609	SER	0	-0.055	-0.028	14.084	-0.046	-0.046	0.000	0.000	0.000	0.000
610	A	610	ARG	1	0.908	0.941	13.533	0.011	0.011	0.000	0.000	0.000	0.000
611	A	611	ILE	0	0.037	0.019	9.088	0.003	0.003	0.000	0.000	0.000	0.000
612	A	612	ASN	0	-0.006	0.002	12.348	-0.005	-0.005	0.000	0.000	0.000	0.000
613	A	613	LEU	0	0.081	0.019	10.280	-0.035	-0.035	0.000	0.000	0.000	0.000
614	A	614	ASP	-1	-0.837	-0.899	12.692	-0.221	-0.221	0.000	0.000	0.000	0.000
615	A	615	TYR	0	-0.050	-0.033	15.450	0.017	0.017	0.000	0.000	0.000	0.000
616	A	616	VAL	0	-0.009	0.023	9.757	0.012	0.012	0.000	0.000	0.000	0.000
617	A	617	LYS	1	0.810	0.896	11.370	0.130	0.130	0.000	0.000	0.000	0.000
618	A	618	PRO	0	0.015	0.022	9.827	0.070	0.070	0.000	0.000	0.000	0.000
619	A	619	VAL	0	-0.022	-0.001	12.422	0.094	0.094	0.000	0.000	0.000	0.000
620	A	620	SER	0	0.044	0.009	14.707	-0.053	-0.053	0.000	0.000	0.000	0.000
621	A	621	THR	0	-0.023	-0.021	17.188	0.025	0.025	0.000	0.000	0.000	0.000
622	A	622	GLY	0	0.039	0.037	19.755	-0.011	-0.011	0.000	0.000	0.000	0.000
623	A	623	ILE	0	-0.014	-0.014	15.022	-0.010	-0.010	0.000	0.000	0.000	0.000
624	A	624	GLN	0	0.010	0.019	18.454	0.007	0.007	0.000	0.000	0.000	0.000
625	A	625	VAL	0	0.016	0.013	12.762	-0.033	-0.033	0.000	0.000	0.000	0.000
626	A	626	ILE	0	-0.067	-0.020	13.488	0.087	0.087	0.000	0.000	0.000	0.000
627	A	627	ASN	0	0.007	-0.017	12.254	-0.089	-0.089	0.000	0.000	0.000	0.000
628	A	628	ALA	0	0.029	0.014	13.260	0.079	0.079	0.000	0.000	0.000	0.000
629	A	629	GLY	0	0.015	0.010	13.168	-0.076	-0.076	0.000	0.000	0.000	0.000
630	A	630	GLU	-1	-0.803	-0.880	14.039	-0.171	-0.171	0.000	0.000	0.000	0.000
631	A	631	LEU	0	0.060	0.012	14.102	-0.037	-0.037	0.000	0.000	0.000	0.000
632	A	632	LYS	1	0.880	0.947	15.187	0.183	0.183	0.000	0.000	0.000	0.000
633	A	633	ASN	0	-0.009	-0.013	13.556	0.024	0.024	0.000	0.000	0.000	0.000
634	A	634	TYR	0	0.031	0.015	11.176	-0.069	-0.069	0.000	0.000	0.000	0.000
635	A	635	TRP	0	-0.018	0.008	7.264	-0.094	-0.094	0.000	0.000	0.000	0.000
636	A	636	GLY	0	-0.002	-0.026	8.423	0.073	0.073	0.000	0.000	0.000	0.000
637	A	637	SER	0	-0.070	-0.042	7.082	-0.072	-0.072	0.000	0.000	0.000	0.000
638	A	638	VAL	0	0.017	0.011	8.434	-0.167	-0.167	0.000	0.000	0.000	0.000
639	A	639	ARG	1	0.906	0.936	10.702	-0.335	-0.335	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.842	0.912	13.220	-0.280	-0.280	0.000	0.000	0.000	0.000
641	A	641	THR	0	-0.048	-0.036	16.466	0.007	0.007	0.000	0.000	0.000	0.000
642	A	642	GLN	0	0.013	-0.014	19.384	-0.007	-0.007	0.000	0.000	0.000	0.000
643	A	643	GLN	0	-0.048	-0.029	21.939	-0.011	-0.011	0.000	0.000	0.000	0.000
644	A	644	GLY	0	0.117	0.080	21.462	-0.011	-0.011	0.000	0.000	0.000	0.000
645	A	645	LEU	0	-0.071	-0.016	15.662	0.021	0.021	0.000	0.000	0.000	0.000
646	A	646	GLY	0	0.027	0.016	16.178	-0.025	-0.025	0.000	0.000	0.000	0.000
647	A	647	VAL	0	-0.018	-0.013	12.622	0.049	0.049	0.000	0.000	0.000	0.000
648	A	648	VAL	0	-0.027	-0.012	11.844	-0.037	-0.037	0.000	0.000	0.000	0.000
649	A	649	GLY	0	0.036	0.024	11.504	0.019	0.019	0.000	0.000	0.000	0.000
650	A	650	LEU	0	0.014	0.011	7.699	0.058	0.058	0.000	0.000	0.000	0.000
651	A	651	THR	0	-0.056	-0.018	9.778	0.127	0.127	0.000	0.000	0.000	0.000

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