FMO DATABASE

FMODB ID: Q1JLY

Calculation Name: 1M1C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-15319268.08112
FMO2-HF: Nuclear repulsion	15062769.400042
FMO2-HF: Total energy	-256498.681078
FMO2-MP2: Total energy	-257248.101428

3D Structure Molmil

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.
-35.25	-17.331	19.167	-12.122	-24.965	-0.092

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 : -0.031 / q_NPA : 0.001

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	0.964	0.979	3.329	-2.119	0.047	0.017	-0.959	-1.225	0.004
4	A	4	PHE	0	0.040	0.013	2.678	-2.154	-0.937	0.369	-0.392	-1.194	0.002
5	A	5	VAL	0	0.037	0.016	4.239	-0.966	-0.517	-0.001	-0.145	-0.303	0.000
6	A	6	THR	0	-0.066	-0.038	6.216	0.196	0.196	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.887	0.952	7.858	-1.059	-1.059	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.026	0.004	7.245	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.022	0.019	10.686	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.030	-0.022	12.956	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.889	-0.943	11.905	0.495	0.495	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.896	0.938	13.565	-0.185	-0.185	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.069	-0.042	15.076	-0.019	-0.019	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.071	0.044	10.274	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-1.003	-0.990	12.299	0.042	0.042	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.011	0.005	8.707	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.005	-0.011	11.134	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.007	-0.002	11.369	0.038	0.038	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.018	0.015	12.409	0.019	0.019	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.020	-0.001	14.710	-0.033	-0.033	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.041	-0.026	18.043	0.025	0.025	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.897	-0.947	20.449	0.056	0.056	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.964	0.991	24.104	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.066	0.036	20.797	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.066	-0.033	20.287	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.025	0.017	14.240	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.003	0.008	19.814	0.012	0.012	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.021	0.027	17.083	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	HIS	0	-0.010	-0.020	19.221	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.030	-0.004	18.611	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.898	0.971	21.994	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.037	0.025	23.745	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.883	0.928	25.586	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.014	0.024	27.510	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.840	-0.928	29.660	0.080	0.080	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.005	-0.004	32.283	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.931	0.961	31.543	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.037	0.021	37.009	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.789	-0.890	40.187	0.055	0.055	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.043	-0.023	40.604	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.045	-0.001	41.244	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.014	0.001	35.274	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	PHE	0	0.002	0.008	36.911	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.008	0.003	33.033	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.873	0.969	32.209	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.002	-0.007	29.709	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.054	-0.055	26.960	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.046	-0.040	27.026	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.010	0.018	22.008	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	50	SER	0	-0.030	-0.027	22.161	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.038	0.026	18.109	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.979	0.984	19.320	-0.103	-0.103	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.048	-0.027	13.930	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.031	0.003	17.458	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.015	0.008	14.437	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.029	0.021	16.974	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.014	-0.008	18.611	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.000	-0.004	19.578	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.015	0.005	16.074	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.051	0.028	18.551	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.033	-0.038	16.202	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.036	0.004	18.888	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.012	-0.006	16.810	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.023	-0.029	19.615	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-1.012	-0.995	19.864	-0.119	-0.119	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.086	0.052	18.390	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	SER	0	0.022	0.007	18.095	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.086	-0.067	18.306	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.017	0.015	14.907	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.021	-0.021	17.184	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.894	-0.954	14.580	-0.355	-0.355	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.034	0.008	14.971	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.103	-0.041	16.793	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.006	0.004	20.538	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.936	0.964	22.370	0.243	0.243	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.885	0.964	24.214	0.145	0.145	0.000	0.000	0.000	0.000
77	A	77	TYR	0	0.009	-0.010	26.061	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.020	0.000	21.947	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.056	-0.031	25.269	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.038	-0.031	24.752	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.897	-0.939	22.374	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.047	0.025	20.906	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.045	0.031	21.709	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.026	0.015	25.202	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.013	0.015	26.364	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.039	0.003	29.311	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.837	-0.928	31.696	-0.103	-0.103	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.068	-0.038	31.088	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.009	0.010	29.176	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.035	-0.022	32.091	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.042	-0.044	35.523	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.837	-0.910	31.967	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.043	-0.025	33.164	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.874	0.956	36.408	0.083	0.083	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.083	-0.045	37.527	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.010	0.016	34.306	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	CYS	0	-0.032	-0.013	35.115	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.043	0.028	38.170	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.026	-0.018	38.259	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	PRO	0	0.025	0.018	41.580	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.068	0.012	43.116	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.046	0.006	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.016	0.011	42.027	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	0.012	39.010	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.026	-0.011	39.666	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	SER	0	0.006	0.007	41.810	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	HIS	1	0.882	0.950	33.552	0.096	0.096	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.014	0.000	36.947	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.008	0.013	37.885	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.005	0.032	36.957	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.070	-0.034	32.326	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.038	-0.053	33.957	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.035	-0.013	34.455	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.001	0.011	30.557	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.932	0.984	27.345	0.085	0.085	0.000	0.000	0.000	0.000
116	A	116	TRP	0	0.020	-0.006	25.333	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.013	-0.012	18.739	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.790	-0.913	17.719	-0.303	-0.303	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.088	0.030	15.021	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.852	0.924	13.729	0.350	0.350	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.034	0.021	9.997	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.064	0.040	11.745	0.028	0.028	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.004	0.011	14.487	0.021	0.021	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.051	-0.045	9.901	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.015	0.019	9.934	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.023	0.025	11.148	0.078	0.078	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.018	-0.004	12.820	0.024	0.024	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.015	0.013	6.577	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.807	0.920	10.879	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.040	0.015	12.676	0.016	0.016	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.005	-0.002	11.842	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	HIS	0	-0.053	-0.058	8.654	0.089	0.089	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.041	0.020	14.108	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.042	0.047	17.426	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.015	-0.009	14.786	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.024	-0.008	16.689	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.043	-0.013	19.840	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.845	-0.950	20.249	-0.050	-0.050	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.085	-0.039	18.582	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.005	0.007	23.037	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.055	-0.041	21.059	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.066	0.009	21.027	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.010	-0.002	23.340	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.050	0.038	24.103	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.033	-0.003	23.289	0.007	0.007	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.845	-0.941	24.098	0.066	0.066	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.028	-0.009	22.654	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.044	-0.021	24.052	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	MET	0	-0.028	0.003	27.066	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	TYR	0	0.027	0.016	28.807	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.004	-0.024	30.558	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.814	-0.903	33.531	0.071	0.071	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.007	-0.019	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	HIS	1	0.881	0.853	37.439	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.025	0.017	35.359	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.944	0.956	34.794	-0.055	-0.055	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.012	0.035	29.654	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.951	0.971	30.709	-0.047	-0.047	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.046	0.015	26.405	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	PRO	0	-0.008	0.001	29.062	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.018	0.015	25.360	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.003	-0.014	27.290	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.040	0.000	26.785	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.837	-0.933	29.057	0.045	0.045	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.868	-0.990	26.760	0.057	0.057	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.017	-0.011	29.240	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.069	-0.022	32.555	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.012	-0.002	29.863	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.010	0.011	26.987	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.030	0.012	27.306	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.003	-0.032	26.209	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.028	0.013	19.371	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.005	-0.012	23.531	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	TRP	0	0.010	-0.015	22.054	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.003	0.011	20.460	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.002	0.006	23.522	0.002	0.002	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.908	-0.968	25.871	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.884	0.952	29.332	0.028	0.028	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.075	-0.039	32.239	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.007	0.013	32.677	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.903	-0.956	29.288	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.022	0.009	31.786	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.017	-0.027	27.976	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.031	-0.005	25.576	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.923	-0.966	28.663	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	186	TRP	0	0.061	0.031	26.461	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.053	0.009	29.111	0.005	0.005	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.036	-0.005	29.630	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.027	-0.024	29.241	0.005	0.005	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.035	-0.006	29.926	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.894	-0.925	32.268	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.014	-0.018	32.315	-0.010	-0.010	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.039	-0.034	32.115	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.005	0.022	30.014	0.005	0.005	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.008	-0.013	32.033	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.022	-0.009	32.222	0.006	0.006	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.788	-0.936	29.686	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.002	0.052	27.855	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.016	0.012	23.315	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	200	TYR	0	0.064	0.019	24.496	0.006	0.006	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.030	0.015	19.494	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.760	-0.901	20.964	-0.188	-0.188	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.040	0.010	19.745	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.847	0.946	22.070	0.193	0.193	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.044	-0.012	20.934	0.011	0.011	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.050	-0.014	18.487	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.050	-0.006	22.341	0.016	0.016	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.128	0.046	24.215	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	THR	0	0.036	0.003	23.907	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.819	-0.931	20.071	-0.196	-0.196	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.008	0.003	20.932	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	ASN	0	0.073	0.030	23.007	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	PHE	0	0.007	0.006	16.045	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.013	-0.013	18.014	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.002	-0.005	19.898	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	MET	0	-0.010	0.017	22.310	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.071	-0.024	16.483	0.013	0.013	0.000	0.000	0.000	0.000
218	A	218	MET	0	-0.043	-0.027	18.588	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.033	0.019	20.966	0.006	0.006	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.914	0.961	22.249	0.016	0.016	0.000	0.000	0.000	0.000
221	A	221	TRP	0	-0.083	-0.047	17.895	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	HIS	0	0.010	-0.005	22.132	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.827	0.936	19.003	-0.087	-0.087	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.903	0.959	23.261	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.057	-0.007	21.787	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	ASN	0	0.029	-0.001	22.801	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	-0.003	-0.004	17.552	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.036	0.020	15.157	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.056	-0.033	11.839	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.792	-0.936	14.774	0.027	0.027	0.000	0.000	0.000	0.000
231	A	231	TYR	0	-0.034	-0.003	13.544	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.814	-0.898	18.889	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.054	-0.035	18.880	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	PRO	0	0.050	0.015	21.002	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.008	0.006	21.939	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.083	-0.032	17.671	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	ALA	0	-0.024	-0.014	21.522	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.833	-0.906	24.495	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.895	0.959	27.778	0.075	0.075	0.000	0.000	0.000	0.000
240	A	240	PHE	0	-0.084	-0.101	24.410	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.007	0.038	26.907	0.006	0.006	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.027	0.011	24.805	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	243	ARG	1	0.793	0.905	25.233	0.151	0.151	0.000	0.000	0.000	0.000
244	A	244	HIS	0	0.011	-0.022	25.169	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ALA	0	-0.019	-0.001	27.599	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.015	-0.005	30.164	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.030	0.002	30.593	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.061	-0.033	27.572	0.001	0.001	0.000	0.000	0.000	0.000
249	A	249	GLN	0	0.051	0.010	30.851	0.002	0.002	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.908	-0.956	29.775	-0.064	-0.064	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.016	0.020	27.532	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.915	-0.962	29.618	-0.069	-0.069	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.832	-0.933	32.274	-0.052	-0.052	0.000	0.000	0.000	0.000
254	A	254	TRP	0	-0.091	-0.036	29.264	0.003	0.003	0.000	0.000	0.000	0.000
255	A	255	ILE	0	-0.069	-0.031	29.120	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.934	-0.951	33.148	-0.042	-0.042	0.000	0.000	0.000	0.000
257	A	257	GLY	0	-0.066	-0.017	36.243	0.003	0.003	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.938	-0.969	37.910	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.834	0.939	33.021	0.055	0.055	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.009	0.008	35.679	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ASP	-1	-0.819	-0.961	31.440	-0.028	-0.028	0.000	0.000	0.000	0.000
262	A	262	ASP	-1	-0.922	-0.955	31.584	-0.029	-0.029	0.000	0.000	0.000	0.000
263	A	263	GLN	0	-0.071	-0.056	32.098	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.013	0.016	26.415	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	ARG	1	0.923	0.986	27.038	0.039	0.039	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.002	-0.012	22.546	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.040	-0.014	21.287	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	SER	0	0.030	0.013	21.337	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.075	0.023	16.352	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.931	0.963	16.347	0.107	0.107	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.003	-0.015	17.670	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	272	MET	0	-0.003	0.036	16.053	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	273	LEU	0	0.037	0.022	11.530	-0.036	-0.036	0.000	0.000	0.000	0.000
274	A	274	SER	0	-0.095	-0.069	13.862	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.045	0.029	16.570	-0.021	-0.021	0.000	0.000	0.000	0.000
276	A	276	LEU	0	0.013	0.011	9.862	-0.029	-0.029	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.902	0.960	12.179	0.269	0.269	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.860	0.926	13.181	0.170	0.170	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.027	0.027	14.277	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.006	0.004	9.561	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.002	0.017	12.888	-0.071	-0.071	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.029	0.000	14.664	0.006	0.006	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.079	-0.070	15.868	0.035	0.035	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.869	0.947	14.296	0.337	0.337	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.004	-0.004	12.077	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	286	TYR	0	0.030	0.008	9.071	-0.076	-0.076	0.000	0.000	0.000	0.000
287	A	287	ASN	0	0.058	0.016	7.831	-0.440	-0.440	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.058	0.024	8.542	-0.035	-0.035	0.000	0.000	0.000	0.000
289	A	289	PHE	0	-0.016	-0.020	4.935	0.072	0.072	0.000	0.000	0.000	0.000
290	A	290	TYR	0	-0.066	-0.054	2.356	-2.449	-0.603	1.700	-0.902	-2.645	-0.004
291	A	291	THR	0	0.027	0.011	4.136	-0.310	-0.093	0.000	-0.033	-0.184	0.000
292	A	292	ALA	0	0.010	0.004	6.810	0.327	0.327	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.011	-0.015	2.669	-0.184	0.253	0.232	-0.141	-0.527	-0.001
294	A	294	GLN	0	0.003	0.010	2.792	-0.477	2.059	2.049	-1.502	-3.084	-0.015
295	A	295	LEU	0	-0.012	-0.008	4.465	0.160	0.162	0.004	0.125	-0.132	0.000
296	A	296	LEU	0	-0.012	-0.015	7.395	0.042	0.042	0.000	0.000	0.000	0.000
297	A	297	ALA	0	0.001	-0.019	4.704	-0.213	-0.070	0.002	-0.031	-0.114	0.000
298	A	298	GLN	0	-0.016	-0.011	6.725	-0.314	-0.314	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.016	0.009	8.626	-0.122	-0.122	0.000	0.000	0.000	0.000
300	A	300	MET	0	-0.068	-0.006	8.036	-0.124	-0.124	0.000	0.000	0.000	0.000
301	A	301	MET	0	-0.023	-0.003	10.864	-0.076	-0.076	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.944	0.989	13.359	-0.166	-0.166	0.000	0.000	0.000	0.000
303	A	303	PRO	0	-0.022	-0.023	14.629	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.009	-0.006	17.303	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	PRO	0	-0.026	0.014	21.091	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.015	-0.002	23.445	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	307	CYS	0	-0.048	-0.022	26.639	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	308	ALA	0	0.057	0.030	27.696	0.005	0.005	0.000	0.000	0.000	0.000
309	A	309	GLU	-1	-0.859	-0.941	28.426	0.097	0.097	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.030	-0.029	24.532	0.004	0.004	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.006	-0.051	23.743	0.012	0.012	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.034	0.016	25.557	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	313	TRP	0	-0.029	-0.010	15.642	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.067	-0.044	20.169	0.009	0.009	0.000	0.000	0.000	0.000
315	A	315	MET	0	-0.046	0.010	22.164	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	316	HIS	1	0.866	0.960	21.946	-0.119	-0.119	0.000	0.000	0.000	0.000
317	A	317	ASP	-1	-0.866	-0.937	19.994	0.128	0.128	0.000	0.000	0.000	0.000
318	A	318	ALA	0	-0.047	-0.031	15.719	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	319	LEU	0	-0.003	-0.003	17.688	-0.013	-0.013	0.000	0.000	0.000	0.000
320	A	320	VAL	0	0.005	0.009	13.700	0.010	0.010	0.000	0.000	0.000	0.000
321	A	321	ASN	0	-0.002	0.023	15.498	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	322	ILE	0	0.007	-0.015	12.761	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	323	PRO	0	0.013	0.006	13.953	0.010	0.010	0.000	0.000	0.000	0.000
324	A	324	LYS	1	0.957	0.979	16.793	0.065	0.065	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.069	0.048	16.776	-0.031	-0.031	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.015	0.004	18.634	0.021	0.021	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.079	-0.057	18.965	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.022	-0.005	21.064	0.025	0.025	0.000	0.000	0.000	0.000
329	A	329	ARG	1	0.877	0.942	16.978	0.373	0.373	0.000	0.000	0.000	0.000
330	A	330	GLY	0	0.018	0.021	21.961	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.807	0.970	24.390	0.151	0.151	0.000	0.000	0.000	0.000
332	A	332	TYR	0	0.026	0.004	26.506	0.018	0.018	0.000	0.000	0.000	0.000
333	A	333	PRO	0	-0.011	-0.008	26.545	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	334	PHE	0	0.016	0.005	27.503	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	LEU	0	0.022	0.028	23.507	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	336	LEU	0	-0.039	0.006	19.253	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	337	SER	0	-0.056	-0.025	22.248	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.024	0.002	23.936	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	339	ASP	-1	-0.882	-0.949	22.223	-0.253	-0.253	0.000	0.000	0.000	0.000
340	A	340	ALA	0	-0.029	-0.027	17.147	0.008	0.008	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.034	0.002	19.019	0.003	0.003	0.000	0.000	0.000	0.000
342	A	342	LEU	0	-0.034	-0.006	16.828	-0.033	-0.033	0.000	0.000	0.000	0.000
343	A	343	ILE	0	0.026	0.044	11.841	-0.070	-0.070	0.000	0.000	0.000	0.000
344	A	344	GLN	0	0.039	-0.009	9.024	0.072	0.072	0.000	0.000	0.000	0.000
345	A	345	ALA	0	0.022	-0.004	9.922	-0.140	-0.140	0.000	0.000	0.000	0.000
346	A	346	THR	0	0.022	0.015	3.477	0.148	0.346	0.005	-0.036	-0.167	0.000
347	A	347	ALA	0	0.047	0.036	5.312	-0.893	-0.893	0.000	0.000	0.000	0.000
348	A	348	LEU	0	-0.002	-0.001	6.538	-0.130	-0.130	0.000	0.000	0.000	0.000
349	A	349	GLU	-1	-0.925	-0.966	5.512	-0.133	-0.133	0.000	0.000	0.000	0.000
350	A	350	ASP	-1	-0.792	-0.920	2.344	-17.770	-12.707	4.139	-4.445	-4.756	-0.059
351	A	351	TRP	0	-0.017	-0.021	4.649	0.501	0.653	-0.001	-0.012	-0.139	0.000
352	A	352	SER	0	-0.047	-0.029	6.230	0.373	0.373	0.000	0.000	0.000	0.000
353	A	353	ALA	0	0.035	0.002	5.814	0.275	0.275	0.000	0.000	0.000	0.000
354	A	354	ILE	0	-0.035	-0.009	2.993	-0.359	0.364	0.148	-0.125	-0.746	0.001
355	A	355	MET	0	-0.068	-0.024	6.103	0.305	0.305	0.000	0.000	0.000	0.000
356	A	356	ALA	0	-0.059	-0.021	9.544	0.138	0.138	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.874	0.942	9.005	0.294	0.294	0.000	0.000	0.000	0.000
358	A	358	PRO	0	0.051	0.036	7.949	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.878	-0.961	8.529	0.084	0.084	0.000	0.000	0.000	0.000
360	A	360	LEU	0	-0.014	0.022	3.702	-0.203	0.134	0.002	-0.054	-0.286	0.000
361	A	361	VAL	0	0.050	0.014	4.003	-0.204	0.276	0.013	-0.112	-0.381	0.001
362	A	362	PHE	0	0.043	0.017	5.641	0.018	0.109	-0.001	-0.003	-0.087	0.000
363	A	363	THR	0	-0.003	-0.023	7.671	-0.073	-0.073	0.000	0.000	0.000	0.000
364	A	364	TYR	0	0.000	0.004	2.390	-4.756	-4.004	8.705	-2.313	-7.144	-0.021
365	A	365	ALA	0	0.070	0.033	5.313	-0.205	-0.131	-0.001	-0.002	-0.070	0.000
366	A	366	MET	0	-0.007	0.005	7.375	-0.171	-0.171	0.000	0.000	0.000	0.000
367	A	367	GLN	0	-0.001	-0.007	7.187	-0.081	-0.081	0.000	0.000	0.000	0.000
368	A	368	VAL	0	0.011	0.000	5.202	-0.017	-0.017	0.000	0.000	0.000	0.000
369	A	369	SER	0	0.001	-0.002	8.314	-0.050	-0.050	0.000	0.000	0.000	0.000
370	A	370	VAL	0	0.006	-0.037	11.559	-0.040	-0.040	0.000	0.000	0.000	0.000
371	A	371	ALA	0	0.010	-0.005	10.316	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	372	LEU	0	0.010	0.024	11.542	0.005	0.005	0.000	0.000	0.000	0.000
373	A	373	ASN	0	0.017	-0.009	13.103	-0.029	-0.029	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.021	-0.031	15.254	-0.013	-0.013	0.000	0.000	0.000	0.000
375	A	375	GLY	0	0.031	0.006	14.987	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	376	LEU	0	-0.016	-0.004	15.988	-0.015	-0.015	0.000	0.000	0.000	0.000
377	A	377	TYR	0	-0.017	-0.017	18.258	-0.022	-0.022	0.000	0.000	0.000	0.000
378	A	378	LEU	0	-0.026	-0.041	18.747	-0.016	-0.016	0.000	0.000	0.000	0.000
379	A	379	ARG	1	0.808	0.926	19.555	-0.162	-0.162	0.000	0.000	0.000	0.000
380	A	380	ARG	1	0.946	0.982	21.191	-0.142	-0.142	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.005	-0.007	24.239	-0.008	-0.008	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.883	0.942	18.769	-0.270	-0.270	0.000	0.000	0.000	0.000
383	A	383	LYS	1	0.979	1.008	24.115	-0.122	-0.122	0.000	0.000	0.000	0.000
384	A	384	THR	0	-0.135	-0.052	26.116	-0.009	-0.009	0.000	0.000	0.000	0.000
385	A	385	GLY	0	0.051	0.021	27.741	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	386	PHE	0	-0.018	-0.010	26.103	-0.004	-0.004	0.000	0.000	0.000	0.000
387	A	387	GLY	0	-0.052	-0.037	25.859	0.011	0.011	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.034	0.001	24.134	0.020	0.020	0.000	0.000	0.000	0.000
389	A	389	THR	0	-0.025	-0.015	25.593	-0.008	-0.008	0.000	0.000	0.000	0.000
390	A	390	ILE	0	-0.039	-0.007	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	391	ASP	-1	-0.951	-0.982	25.309	0.122	0.122	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.835	-0.942	22.489	0.165	0.165	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.021	0.014	25.507	0.003	0.003	0.000	0.000	0.000	0.000
394	A	394	TYR	0	0.009	-0.031	19.223	0.014	0.014	0.000	0.000	0.000	0.000
395	A	395	GLU	-1	-0.959	-1.007	21.784	0.109	0.109	0.000	0.000	0.000	0.000
396	A	396	ASP	-1	-0.788	-0.884	23.788	0.095	0.095	0.000	0.000	0.000	0.000
397	A	397	GLY	0	-0.037	-0.009	21.715	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	398	ALA	0	-0.006	-0.009	16.223	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	PHE	0	-0.116	-0.069	15.839	0.010	0.010	0.000	0.000	0.000	0.000
400	A	400	LEU	0	0.121	0.065	18.758	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	401	GLN	0	-0.085	-0.021	17.109	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	402	PRO	0	0.027	-0.004	16.691	0.024	0.024	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.841	-0.931	12.949	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	404	THR	0	-0.008	-0.036	11.834	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	405	PHE	0	-0.011	0.041	13.181	0.065	0.065	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.036	0.008	9.871	0.031	0.031	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.025	-0.013	7.775	0.180	0.180	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.019	0.005	10.223	0.096	0.096	0.000	0.000	0.000	0.000
409	A	409	ALA	0	0.003	0.017	13.048	0.001	0.001	0.000	0.000	0.000	0.000
410	A	410	LEU	0	0.041	0.024	7.150	0.005	0.005	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.013	0.027	10.725	0.008	0.008	0.000	0.000	0.000	0.000
412	A	412	CYS	0	-0.040	-0.007	11.738	-0.044	-0.044	0.000	0.000	0.000	0.000
413	A	413	CYS	0	0.016	0.006	14.037	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	414	THR	0	-0.048	-0.050	9.745	0.025	0.025	0.000	0.000	0.000	0.000
415	A	415	GLY	0	-0.016	-0.012	12.722	-0.027	-0.027	0.000	0.000	0.000	0.000
416	A	416	GLN	0	-0.069	-0.033	9.159	-0.097	-0.097	0.000	0.000	0.000	0.000
417	A	417	ASP	-1	-0.905	-0.957	7.856	0.887	0.887	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.010	0.002	6.541	0.819	0.819	0.000	0.000	0.000	0.000
419	A	419	PRO	0	-0.041	-0.028	2.329	-1.638	-0.694	1.787	-1.027	-1.703	0.000
420	A	420	LEU	0	0.031	0.030	4.469	-0.471	-0.379	-0.001	-0.013	-0.078	0.000
421	A	421	ASN	0	0.026	0.005	5.733	-0.624	-0.624	0.000	0.000	0.000	0.000
422	A	422	GLY	0	0.000	0.010	7.713	-0.314	-0.314	0.000	0.000	0.000	0.000
423	A	423	MET	0	-0.065	-0.026	9.448	0.014	0.014	0.000	0.000	0.000	0.000
424	A	424	SER	0	-0.010	-0.018	12.650	0.058	0.058	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.855	-0.923	15.712	-0.067	-0.067	0.000	0.000	0.000	0.000
426	A	426	VAL	0	-0.047	-0.001	11.954	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.034	-0.042	12.274	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	VAL	0	0.044	0.020	11.101	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	429	THR	0	-0.031	-0.013	13.628	0.025	0.025	0.000	0.000	0.000	0.000
430	A	430	TYR	0	0.037	0.019	15.223	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	431	PRO	0	0.050	0.014	19.530	0.002	0.002	0.000	0.000	0.000	0.000
432	A	432	ASP	-1	-0.839	-0.914	22.526	0.103	0.103	0.000	0.000	0.000	0.000
433	A	433	LEU	0	-0.093	-0.061	20.634	0.001	0.001	0.000	0.000	0.000	0.000
434	A	434	LEU	0	-0.028	-0.008	20.622	0.014	0.014	0.000	0.000	0.000	0.000
435	A	435	GLU	-1	-0.866	-0.917	23.332	0.087	0.087	0.000	0.000	0.000	0.000
436	A	436	PHE	0	-0.075	-0.036	23.913	0.011	0.011	0.000	0.000	0.000	0.000
437	A	437	ASP	-1	-0.917	-0.965	27.368	0.082	0.082	0.000	0.000	0.000	0.000
438	A	438	ALA	0	0.041	0.030	26.988	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	439	VAL	0	0.000	-0.006	28.730	0.006	0.006	0.000	0.000	0.000	0.000
440	A	440	THR	0	-0.075	-0.039	26.964	0.002	0.002	0.000	0.000	0.000	0.000
441	A	441	GLN	0	0.025	0.008	29.756	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	442	VAL	0	0.035	0.014	28.720	0.001	0.001	0.000	0.000	0.000	0.000
443	A	443	PRO	0	-0.010	-0.018	31.360	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	ILE	0	-0.086	-0.057	33.353	0.003	0.003	0.000	0.000	0.000	0.000
445	A	445	THR	0	-0.045	-0.013	35.618	-0.003	-0.003	0.000	0.000	0.000	0.000
446	A	446	VAL	0	0.027	-0.003	38.660	0.001	0.001	0.000	0.000	0.000	0.000
447	A	447	ILE	0	-0.068	-0.015	39.667	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	448	GLU	-1	-0.966	-0.910	41.106	0.046	0.046	0.000	0.000	0.000	0.000
449	A	449	PRO	0	0.019	-0.002	41.730	0.002	0.002	0.000	0.000	0.000	0.000
450	A	450	ALA	0	-0.077	-0.031	39.923	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	GLY	0	-0.002	0.011	40.467	0.001	0.001	0.000	0.000	0.000	0.000
452	A	452	TYR	0	-0.020	-0.009	33.562	0.002	0.002	0.000	0.000	0.000	0.000
453	A	453	ASN	0	-0.021	-0.008	35.074	-0.006	-0.006	0.000	0.000	0.000	0.000
454	A	454	ILE	0	-0.023	-0.028	37.564	0.001	0.001	0.000	0.000	0.000	0.000
455	A	455	VAL	0	-0.021	-0.003	38.447	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	456	ASP	-1	-0.869	-0.934	39.516	0.047	0.047	0.000	0.000	0.000	0.000
457	A	457	ASP	-1	-0.927	-0.955	39.681	0.045	0.045	0.000	0.000	0.000	0.000
458	A	458	HIS	0	0.013	0.009	34.616	0.003	0.003	0.000	0.000	0.000	0.000
459	A	459	LEU	0	-0.052	0.002	32.009	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	460	VAL	0	0.015	-0.001	33.161	0.003	0.003	0.000	0.000	0.000	0.000
461	A	461	VAL	0	-0.019	-0.022	28.603	0.002	0.002	0.000	0.000	0.000	0.000
462	A	462	VAL	0	0.030	0.020	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	463	GLY	0	0.023	0.028	25.521	0.006	0.006	0.000	0.000	0.000	0.000
464	A	464	VAL	0	-0.015	-0.017	19.566	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	465	PRO	0	-0.009	0.044	22.193	0.002	0.002	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.004	-0.015	21.419	0.013	0.013	0.000	0.000	0.000	0.000
467	A	467	ALA	0	-0.020	-0.007	20.041	-0.010	-0.010	0.000	0.000	0.000	0.000
468	A	468	CYS	0	-0.043	0.024	16.950	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	469	SER	0	0.007	0.016	18.575	-0.009	-0.009	0.000	0.000	0.000	0.000
470	A	470	PRO	0	-0.002	-0.007	17.103	0.018	0.018	0.000	0.000	0.000	0.000
471	A	471	TYR	0	0.021	-0.012	17.955	0.003	0.003	0.000	0.000	0.000	0.000
472	A	472	MET	0	-0.017	0.007	13.036	-0.010	-0.010	0.000	0.000	0.000	0.000
473	A	473	ILE	0	-0.015	-0.025	10.856	0.011	0.011	0.000	0.000	0.000	0.000
474	A	474	PHE	0	0.020	-0.003	13.824	0.009	0.009	0.000	0.000	0.000	0.000
475	A	475	PRO	0	-0.025	0.008	14.019	-0.010	-0.010	0.000	0.000	0.000	0.000
476	A	476	VAL	0	-0.033	0.005	12.936	0.015	0.015	0.000	0.000	0.000	0.000
477	A	477	ALA	0	0.075	0.004	15.517	-0.043	-0.043	0.000	0.000	0.000	0.000
478	A	478	ALA	0	-0.011	0.024	17.883	0.018	0.018	0.000	0.000	0.000	0.000
479	A	479	PHE	0	-0.082	-0.069	18.760	-0.024	-0.024	0.000	0.000	0.000	0.000
480	A	480	ASP	-1	-0.849	-0.906	20.792	0.269	0.269	0.000	0.000	0.000	0.000
481	A	481	THR	0	-0.081	-0.044	23.216	-0.022	-0.022	0.000	0.000	0.000	0.000
482	A	482	ALA	0	0.034	0.000	24.380	0.010	0.010	0.000	0.000	0.000	0.000
483	A	483	ASN	0	0.022	-0.050	22.165	-0.013	-0.013	0.000	0.000	0.000	0.000
484	A	484	PRO	0	0.040	0.017	24.325	0.007	0.007	0.000	0.000	0.000	0.000
485	A	485	TYR	0	-0.021	-0.002	18.710	0.002	0.002	0.000	0.000	0.000	0.000
486	A	486	CYS	0	-0.094	0.025	19.891	0.008	0.008	0.000	0.000	0.000	0.000
487	A	487	GLY	0	0.064	0.047	21.791	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	488	ASN	0	-0.064	-0.051	22.679	-0.009	-0.009	0.000	0.000	0.000	0.000
489	A	489	PHE	0	0.049	0.039	26.287	0.006	0.006	0.000	0.000	0.000	0.000
490	A	490	VAL	0	0.016	0.010	28.757	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	491	ILE	0	-0.022	-0.001	32.529	0.003	0.003	0.000	0.000	0.000	0.000
492	A	492	LYS	1	0.905	0.943	32.834	-0.111	-0.111	0.000	0.000	0.000	0.000
493	A	493	ALA	0	0.004	-0.003	37.199	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.027	0.028	39.832	0.002	0.002	0.000	0.000	0.000	0.000
495	A	495	ASN	0	-0.006	0.003	39.360	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	LYS	1	0.934	0.964	41.987	-0.059	-0.059	0.000	0.000	0.000	0.000
497	A	497	TYR	0	0.031	0.012	43.243	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	LEU	0	-0.013	-0.014	47.295	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	499	ARG	1	0.970	0.967	49.860	-0.038	-0.038	0.000	0.000	0.000	0.000
500	A	500	LYS	1	0.929	0.968	49.374	-0.045	-0.045	0.000	0.000	0.000	0.000
501	A	501	GLY	0	0.002	0.004	45.721	0.001	0.001	0.000	0.000	0.000	0.000
502	A	502	ALA	0	-0.014	0.001	42.940	-0.002	-0.002	0.000	0.000	0.000	0.000
503	A	503	VAL	0	-0.013	0.003	41.756	0.001	0.001	0.000	0.000	0.000	0.000
504	A	504	TYR	0	0.006	-0.008	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	505	ASP	-1	-0.786	-0.883	34.406	0.090	0.090	0.000	0.000	0.000	0.000
506	A	506	LYS	1	0.761	0.911	31.709	-0.098	-0.098	0.000	0.000	0.000	0.000
507	A	507	LEU	0	0.019	0.015	27.140	0.002	0.002	0.000	0.000	0.000	0.000
508	A	508	GLU	-1	-0.817	-0.929	30.781	0.112	0.112	0.000	0.000	0.000	0.000
509	A	509	ALA	0	-0.015	0.000	33.256	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	510	TRP	0	0.003	-0.012	24.092	-0.002	-0.002	0.000	0.000	0.000	0.000
511	A	511	LYS	1	0.826	0.925	28.514	-0.123	-0.123	0.000	0.000	0.000	0.000
512	A	512	LEU	0	-0.014	-0.002	30.416	-0.001	-0.001	0.000	0.000	0.000	0.000
513	A	513	ALA	0	0.039	0.002	33.029	-0.002	-0.002	0.000	0.000	0.000	0.000
514	A	514	TRP	0	-0.024	-0.012	25.426	-0.006	-0.006	0.000	0.000	0.000	0.000
515	A	515	ALA	0	0.028	0.011	30.634	-0.002	-0.002	0.000	0.000	0.000	0.000
516	A	516	LEU	0	-0.061	-0.026	31.752	-0.006	-0.006	0.000	0.000	0.000	0.000
517	A	517	ARG	1	0.943	0.970	31.826	-0.093	-0.093	0.000	0.000	0.000	0.000
518	A	518	VAL	0	-0.038	-0.003	29.324	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	519	ALA	0	-0.025	-0.009	32.459	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	520	GLY	0	-0.044	-0.021	35.740	-0.005	-0.005	0.000	0.000	0.000	0.000
521	A	521	TYR	0	-0.040	-0.043	37.173	-0.006	-0.006	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.815	-0.911	37.252	0.075	0.075	0.000	0.000	0.000	0.000
523	A	523	THR	0	-0.015	-0.001	36.446	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	524	HIS	0	0.006	0.025	38.191	0.002	0.002	0.000	0.000	0.000	0.000
525	A	525	PHE	0	0.008	-0.004	36.552	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	LYS	1	0.932	0.965	40.712	-0.055	-0.055	0.000	0.000	0.000	0.000
527	A	527	VAL	0	0.018	0.017	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
528	A	528	TYR	0	-0.016	0.000	39.839	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	529	GLY	0	0.054	0.037	41.108	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	530	ASP	-1	-0.983	-1.003	41.242	0.060	0.060	0.000	0.000	0.000	0.000
531	A	531	THR	0	0.113	0.056	36.169	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	532	HIS	1	0.824	0.964	36.478	-0.061	-0.061	0.000	0.000	0.000	0.000
533	A	533	GLY	0	0.048	0.017	36.110	-0.003	-0.003	0.000	0.000	0.000	0.000
534	A	534	LEU	0	0.002	-0.028	37.487	-0.004	-0.004	0.000	0.000	0.000	0.000
535	A	535	THR	0	-0.037	-0.004	38.239	0.002	0.002	0.000	0.000	0.000	0.000
536	A	536	LYS	1	0.914	0.941	37.457	-0.068	-0.068	0.000	0.000	0.000	0.000
537	A	537	PHE	0	-0.041	-0.030	32.287	0.002	0.002	0.000	0.000	0.000	0.000
538	A	538	TYR	0	0.036	0.032	28.645	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	539	ALA	0	0.038	0.012	29.669	0.006	0.006	0.000	0.000	0.000	0.000
540	A	540	ASP	-1	-0.841	-0.902	28.325	0.085	0.085	0.000	0.000	0.000	0.000
541	A	541	ASN	0	-0.109	-0.068	28.828	0.004	0.004	0.000	0.000	0.000	0.000
542	A	542	GLY	0	0.061	0.043	27.261	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	ASP	-1	-0.803	-0.907	23.571	0.129	0.129	0.000	0.000	0.000	0.000
544	A	544	THR	0	-0.153	-0.087	25.346	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	TRP	0	0.033	0.035	22.226	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	THR	0	-0.035	-0.027	26.421	-0.003	-0.003	0.000	0.000	0.000	0.000
547	A	547	HIS	0	0.081	0.040	23.579	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	ILE	0	-0.044	-0.006	24.706	-0.007	-0.007	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.026	-0.020	27.664	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	550	GLU	-1	-0.743	-0.899	29.904	0.106	0.106	0.000	0.000	0.000	0.000
551	A	551	PHE	0	0.058	0.063	30.944	0.002	0.002	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.111	-0.031	29.807	-0.002	-0.002	0.000	0.000	0.000	0.000
553	A	553	THR	0	-0.075	-0.085	27.324	0.004	0.004	0.000	0.000	0.000	0.000
554	A	554	ASP	-1	-0.846	-0.910	29.842	0.093	0.093	0.000	0.000	0.000	0.000
555	A	555	GLY	0	-0.014	-0.042	33.134	0.000	0.000	0.000	0.000	0.000	0.000
556	A	556	ASP	-1	-0.915	-0.945	34.055	0.071	0.071	0.000	0.000	0.000	0.000
557	A	557	VAL	0	0.004	0.018	35.629	-0.004	-0.004	0.000	0.000	0.000	0.000
558	A	558	MET	0	0.000	-0.051	35.278	0.007	0.007	0.000	0.000	0.000	0.000
559	A	559	GLU	-1	-0.901	-0.958	36.346	0.073	0.073	0.000	0.000	0.000	0.000
560	A	560	VAL	0	0.024	0.003	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
561	A	561	PHE	0	-0.057	-0.026	38.765	-0.002	-0.002	0.000	0.000	0.000	0.000
562	A	562	VAL	0	0.034	0.023	39.002	-0.001	-0.001	0.000	0.000	0.000	0.000
563	A	563	THR	0	-0.100	-0.074	41.002	-0.004	-0.004	0.000	0.000	0.000	0.000
564	A	564	ALA	0	-0.002	-0.015	43.302	0.001	0.001	0.000	0.000	0.000	0.000
565	A	565	ILE	0	0.013	0.015	40.132	0.001	0.001	0.000	0.000	0.000	0.000
566	A	566	GLU	-1	-0.901	-0.955	42.653	0.056	0.056	0.000	0.000	0.000	0.000
567	A	567	ARG	1	0.975	0.992	41.755	-0.048	-0.048	0.000	0.000	0.000	0.000
568	A	568	ARG	1	0.870	0.961	36.549	-0.072	-0.072	0.000	0.000	0.000	0.000
569	A	569	ALA	0	-0.003	-0.004	40.668	-0.002	-0.002	0.000	0.000	0.000	0.000
570	A	570	ARG	1	0.938	0.967	34.914	-0.063	-0.063	0.000	0.000	0.000	0.000
571	A	571	HIS	0	0.059	0.040	38.968	0.004	0.004	0.000	0.000	0.000	0.000
572	A	572	PHE	0	-0.044	-0.029	36.041	-0.001	-0.001	0.000	0.000	0.000	0.000
573	A	573	VAL	0	0.018	0.017	36.482	-0.003	-0.003	0.000	0.000	0.000	0.000
574	A	574	GLU	-1	-0.952	-0.983	39.141	0.050	0.050	0.000	0.000	0.000	0.000
575	A	575	LEU	0	-0.015	-0.017	37.017	0.003	0.003	0.000	0.000	0.000	0.000
576	A	576	PRO	0	0.022	0.036	40.705	-0.003	-0.003	0.000	0.000	0.000	0.000
577	A	577	ARG	1	0.971	0.960	42.089	-0.051	-0.051	0.000	0.000	0.000	0.000
578	A	578	LEU	0	0.018	0.047	38.510	0.002	0.002	0.000	0.000	0.000	0.000
579	A	579	ASN	0	0.055	0.012	42.119	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	580	SER	0	-0.104	-0.071	43.443	-0.003	-0.003	0.000	0.000	0.000	0.000
581	A	581	PRO	0	0.059	0.019	46.228	0.001	0.001	0.000	0.000	0.000	0.000
582	A	582	ALA	0	-0.017	0.006	48.132	0.000	0.000	0.000	0.000	0.000	0.000
583	A	583	PHE	0	-0.038	-0.040	46.798	0.000	0.000	0.000	0.000	0.000	0.000
584	A	584	PHE	0	-0.008	0.025	39.428	0.001	0.001	0.000	0.000	0.000	0.000
585	A	585	ARG	1	0.881	0.924	42.029	-0.056	-0.056	0.000	0.000	0.000	0.000
586	A	586	SER	0	-0.013	0.010	38.029	0.002	0.002	0.000	0.000	0.000	0.000
587	A	587	VAL	0	0.007	-0.007	35.313	-0.002	-0.002	0.000	0.000	0.000	0.000
588	A	588	GLU	-1	-0.898	-0.951	31.207	0.108	0.108	0.000	0.000	0.000	0.000
589	A	589	VAL	0	-0.001	-0.010	29.408	-0.004	-0.004	0.000	0.000	0.000	0.000
590	A	590	SER	0	-0.036	-0.044	27.498	0.009	0.009	0.000	0.000	0.000	0.000
591	A	591	THR	0	-0.007	0.013	24.414	-0.013	-0.013	0.000	0.000	0.000	0.000
592	A	592	THR	0	0.006	0.005	22.951	0.008	0.008	0.000	0.000	0.000	0.000
593	A	593	ILE	0	0.017	0.007	18.531	-0.011	-0.011	0.000	0.000	0.000	0.000
594	A	594	TYR	0	-0.061	-0.037	22.152	-0.003	-0.003	0.000	0.000	0.000	0.000
595	A	595	ASP	-1	-0.957	-0.977	21.747	0.059	0.059	0.000	0.000	0.000	0.000
596	A	596	THR	0	0.015	0.032	16.808	0.009	0.009	0.000	0.000	0.000	0.000
597	A	597	HIS	0	0.019	0.002	18.588	-0.010	-0.010	0.000	0.000	0.000	0.000
598	A	598	VAL	0	0.026	0.015	16.387	0.014	0.014	0.000	0.000	0.000	0.000
599	A	599	GLN	0	-0.059	-0.042	19.289	-0.018	-0.018	0.000	0.000	0.000	0.000
600	A	600	ALA	0	0.017	0.019	20.777	0.009	0.009	0.000	0.000	0.000	0.000
601	A	601	GLY	0	0.055	0.027	22.639	-0.010	-0.010	0.000	0.000	0.000	0.000
602	A	602	ALA	0	-0.030	-0.018	26.207	0.002	0.002	0.000	0.000	0.000	0.000
603	A	603	HIS	0	0.006	-0.008	28.098	-0.002	-0.002	0.000	0.000	0.000	0.000
604	A	604	ALA	0	0.008	0.028	23.509	-0.005	-0.005	0.000	0.000	0.000	0.000
605	A	605	VAL	0	0.023	0.012	23.349	0.010	0.010	0.000	0.000	0.000	0.000
606	A	606	TYR	0	-0.051	-0.025	18.327	-0.007	-0.007	0.000	0.000	0.000	0.000
607	A	607	HIS	0	0.021	-0.003	19.571	0.012	0.012	0.000	0.000	0.000	0.000
608	A	608	ALA	0	0.049	0.026	15.573	-0.008	-0.008	0.000	0.000	0.000	0.000
609	A	609	SER	0	-0.011	-0.003	13.637	-0.025	-0.025	0.000	0.000	0.000	0.000
610	A	610	ARG	1	0.897	0.939	13.741	-0.016	-0.016	0.000	0.000	0.000	0.000
611	A	611	ILE	0	0.014	0.002	9.674	-0.009	-0.009	0.000	0.000	0.000	0.000
612	A	612	ASN	0	0.014	0.005	13.031	0.010	0.010	0.000	0.000	0.000	0.000
613	A	613	LEU	0	0.057	0.003	10.209	-0.047	-0.047	0.000	0.000	0.000	0.000
614	A	614	ASP	-1	-0.950	-0.965	13.218	-0.130	-0.130	0.000	0.000	0.000	0.000
615	A	615	TYR	0	-0.062	-0.046	16.159	-0.005	-0.005	0.000	0.000	0.000	0.000
616	A	616	VAL	0	-0.046	0.008	10.098	0.007	0.007	0.000	0.000	0.000	0.000
617	A	617	LYS	1	0.944	0.986	11.777	0.099	0.099	0.000	0.000	0.000	0.000
618	A	618	PRO	0	0.028	0.021	10.456	0.018	0.018	0.000	0.000	0.000	0.000
619	A	619	VAL	0	-0.018	0.001	13.084	0.089	0.089	0.000	0.000	0.000	0.000
620	A	620	SER	0	0.029	0.000	15.647	-0.045	-0.045	0.000	0.000	0.000	0.000
621	A	621	THR	0	-0.005	-0.012	17.344	0.027	0.027	0.000	0.000	0.000	0.000
622	A	622	GLY	0	0.034	0.036	19.776	-0.020	-0.020	0.000	0.000	0.000	0.000
623	A	623	ILE	0	-0.013	0.001	15.094	-0.015	-0.015	0.000	0.000	0.000	0.000
624	A	624	GLN	0	0.016	0.016	18.264	0.026	0.026	0.000	0.000	0.000	0.000
625	A	625	VAL	0	-0.018	-0.009	12.736	-0.029	-0.029	0.000	0.000	0.000	0.000
626	A	626	ILE	0	-0.046	-0.014	12.692	0.085	0.085	0.000	0.000	0.000	0.000
627	A	627	ASN	0	0.023	-0.021	12.175	-0.070	-0.070	0.000	0.000	0.000	0.000
628	A	628	ALA	0	-0.003	0.003	12.593	0.058	0.058	0.000	0.000	0.000	0.000
629	A	629	GLY	0	0.005	0.000	12.802	-0.054	-0.054	0.000	0.000	0.000	0.000
630	A	630	GLU	-1	-0.910	-0.951	13.408	-0.206	-0.206	0.000	0.000	0.000	0.000
631	A	631	LEU	0	0.102	0.017	13.730	-0.048	-0.048	0.000	0.000	0.000	0.000
632	A	632	LYS	1	0.985	1.035	14.628	0.168	0.168	0.000	0.000	0.000	0.000
633	A	633	ASN	0	-0.022	-0.016	13.941	0.033	0.033	0.000	0.000	0.000	0.000
634	A	634	TYR	0	-0.026	-0.026	11.179	-0.066	-0.066	0.000	0.000	0.000	0.000
635	A	635	TRP	0	-0.006	0.012	7.146	-0.173	-0.173	0.000	0.000	0.000	0.000
636	A	636	GLY	0	-0.003	-0.018	7.747	0.112	0.112	0.000	0.000	0.000	0.000
637	A	637	SER	0	0.009	0.005	5.753	0.062	0.062	0.000	0.000	0.000	0.000
638	A	638	VAL	0	0.008	0.014	7.695	-0.089	-0.089	0.000	0.000	0.000	0.000
639	A	639	ARG	1	0.956	0.974	10.366	-0.412	-0.412	0.000	0.000	0.000	0.000
640	A	640	ARG	1	0.957	0.997	12.745	-0.457	-0.457	0.000	0.000	0.000	0.000
641	A	641	THR	0	-0.062	-0.031	16.232	0.007	0.007	0.000	0.000	0.000	0.000
642	A	642	GLN	0	0.020	-0.007	18.782	-0.007	-0.007	0.000	0.000	0.000	0.000
643	A	643	GLN	0	-0.019	-0.010	21.560	-0.022	-0.022	0.000	0.000	0.000	0.000
644	A	644	GLY	0	0.098	0.060	20.862	-0.016	-0.016	0.000	0.000	0.000	0.000
645	A	645	LEU	0	-0.064	-0.026	15.556	0.024	0.024	0.000	0.000	0.000	0.000
646	A	646	GLY	0	0.043	0.036	15.830	-0.040	-0.040	0.000	0.000	0.000	0.000
647	A	647	VAL	0	-0.010	-0.021	12.013	0.066	0.066	0.000	0.000	0.000	0.000
648	A	648	VAL	0	-0.024	-0.004	11.560	-0.037	-0.037	0.000	0.000	0.000	0.000
649	A	649	GLY	0	0.007	0.015	11.332	0.019	0.019	0.000	0.000	0.000	0.000
650	A	650	LEU	0	0.051	0.008	8.248	0.099	0.099	0.000	0.000	0.000	0.000
651	A	651	THR	0	-0.104	-0.022	9.934	0.093	0.093	0.000	0.000	0.000	0.000

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