FMO DATABASE

FMODB ID: M93LZ

Calculation Name: 3DU6-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DU6

Chain ID: B

ChEMBL ID:

UniProt ID: Q0QHL8

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	596
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13706060.609533
FMO2-HF: Nuclear repulsion	13461175.194933
FMO2-HF: Total energy	-244885.414599
FMO2-MP2: Total energy	-245605.187828

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
0.251	2.114	0.003	-0.762	-1.104	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.022

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	HIS	0	0.103	0.045	3.419	0.382	2.245	0.003	-0.762	-1.104	0.001
4	B	4	TYR	0	-0.092	-0.036	6.221	-0.013	-0.013	0.000	0.000	0.000	0.000
5	B	5	TYR	0	0.033	-0.013	9.193	0.113	0.113	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.945	0.964	11.390	-0.164	-0.164	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.063	0.037	13.759	0.042	0.042	0.000	0.000	0.000	0.000
8	B	8	SER	0	-0.013	0.008	17.006	0.007	0.007	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.106	0.044	18.508	0.023	0.023	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.880	0.937	18.445	0.004	0.004	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.037	-0.013	15.421	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.928	0.988	17.327	-0.062	-0.062	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.064	0.028	16.851	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.914	0.960	21.538	-0.119	-0.119	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.016	0.011	24.843	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.016	0.030	24.358	-0.013	-0.013	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.912	0.933	27.424	-0.098	-0.098	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.060	0.026	29.278	-0.004	-0.004	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.024	-0.005	24.364	0.006	0.006	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.040	0.012	21.421	0.000	0.000	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.117	0.032	25.021	0.004	0.004	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.893	0.967	16.791	-0.350	-0.350	0.000	0.000	0.000	0.000
23	B	23	TYR	0	-0.089	-0.042	17.491	0.033	0.033	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.124	0.062	22.982	-0.025	-0.025	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.081	0.018	25.941	0.003	0.003	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.021	0.005	26.970	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	27	LEU	0	0.007	-0.005	22.525	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	28	ASN	0	0.066	0.025	27.216	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.019	0.028	30.032	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.044	0.033	27.983	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.035	-0.022	26.101	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.925	0.965	29.879	-0.088	-0.088	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.045	0.003	32.860	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	34	PHE	0	0.024	0.018	28.318	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	ARG	1	0.803	0.894	31.520	-0.112	-0.112	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.020	0.003	34.407	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	CYS	0	0.026	0.023	34.451	-0.005	-0.005	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.835	0.940	30.900	-0.094	-0.094	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.931	0.959	36.202	-0.072	-0.072	0.000	0.000	0.000	0.000
40	B	40	HIS	0	0.053	0.045	39.437	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.942	0.977	40.497	-0.045	-0.045	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.017	0.011	41.502	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.978	0.981	42.756	-0.026	-0.026	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.949	0.994	42.605	-0.036	-0.036	0.000	0.000	0.000	0.000
45	B	45	PRO	0	0.060	0.022	40.029	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	VAL	0	0.015	0.019	35.268	0.001	0.001	0.000	0.000	0.000	0.000
47	B	47	GLN	0	0.033	0.013	35.024	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.003	-0.010	28.662	0.003	0.003	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.008	-0.011	28.405	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.041	0.018	31.519	0.005	0.005	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.076	0.042	33.488	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.024	-0.022	26.942	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	GLN	0	-0.079	-0.039	30.735	0.005	0.005	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.898	-0.923	32.607	0.063	0.063	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.113	-0.056	29.867	0.004	0.004	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.022	-0.016	26.112	0.007	0.007	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.051	0.048	29.933	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	58	LYS	1	1.016	0.977	30.553	-0.077	-0.077	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.036	0.015	30.991	0.007	0.007	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.020	-0.037	21.698	0.011	0.011	0.000	0.000	0.000	0.000
61	B	61	PHE	0	0.036	0.001	24.294	0.013	0.013	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.048	0.048	27.755	0.004	0.004	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.069	0.032	29.704	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	THR	0	0.010	-0.015	30.089	0.007	0.007	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.039	0.020	27.718	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	ASN	0	0.052	0.042	25.796	0.004	0.004	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.008	0.004	25.573	0.009	0.009	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.978	0.959	26.947	-0.062	-0.062	0.000	0.000	0.000	0.000
69	B	69	ARG	1	0.875	0.966	19.533	-0.168	-0.168	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.032	0.027	20.945	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	TYR	0	0.035	-0.012	22.949	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.983	1.009	23.180	-0.088	-0.088	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.001	0.009	18.645	-0.016	-0.016	0.000	0.000	0.000	0.000
74	B	74	VAL	0	0.004	0.000	21.343	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.863	-0.940	23.983	0.033	0.033	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.885	0.929	18.901	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.023	-0.006	19.940	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	78	LEU	0	0.011	0.004	22.484	-0.010	-0.010	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.029	0.014	25.029	-0.011	-0.011	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.057	-0.034	20.826	-0.020	-0.020	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.030	-0.006	20.916	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	82	SER	0	-0.054	-0.047	20.205	0.011	0.011	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.075	-0.051	15.385	-0.017	-0.017	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.806	-0.875	15.116	-0.065	-0.065	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.095	-0.046	12.347	0.003	0.003	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.005	0.015	14.155	-0.025	-0.025	0.000	0.000	0.000	0.000
87	B	87	HIS	0	0.063	0.032	9.199	0.041	0.041	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.001	-0.015	7.820	-0.044	-0.044	0.000	0.000	0.000	0.000
89	B	89	SER	0	0.015	-0.019	11.037	-0.025	-0.025	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.007	-0.001	12.534	-0.049	-0.049	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.051	-0.032	14.378	-0.043	-0.043	0.000	0.000	0.000	0.000
92	B	92	HIS	0	0.037	0.024	13.057	0.081	0.081	0.000	0.000	0.000	0.000
93	B	93	LYS	1	0.909	0.973	12.677	-0.357	-0.357	0.000	0.000	0.000	0.000
94	B	94	CYS	0	-0.045	-0.037	17.600	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	95	TYR	0	-0.062	-0.015	19.447	-0.018	-0.018	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.858	-0.939	22.818	0.133	0.133	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.027	-0.076	18.747	0.020	0.020	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.842	-0.905	25.121	0.141	0.141	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.018	0.028	28.327	-0.007	-0.007	0.000	0.000	0.000	0.000
100	B	100	ILE	0	-0.098	-0.049	23.932	-0.003	-0.003	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.067	0.023	27.993	0.005	0.005	0.000	0.000	0.000	0.000
102	B	102	TRP	0	-0.085	-0.057	21.722	0.006	0.006	0.000	0.000	0.000	0.000
103	B	103	LEU	0	-0.021	-0.018	22.235	0.015	0.015	0.000	0.000	0.000	0.000
104	B	104	GLN	0	0.039	0.013	26.153	0.014	0.014	0.000	0.000	0.000	0.000
105	B	105	ASN	0	-0.021	0.002	27.783	0.007	0.007	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.025	-0.002	22.416	0.007	0.007	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.848	-0.924	23.609	0.187	0.187	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.062	0.012	22.713	0.031	0.031	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.034	0.009	19.294	0.043	0.043	0.000	0.000	0.000	0.000
110	B	110	LEU	0	0.035	-0.001	17.873	0.068	0.068	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.898	0.975	18.893	-0.158	-0.158	0.000	0.000	0.000	0.000
112	B	112	PRO	0	-0.014	-0.005	16.063	0.025	0.025	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.949	0.972	12.970	-0.568	-0.568	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.042	0.028	15.298	0.037	0.037	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.046	0.035	18.210	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.003	0.012	10.877	-0.022	-0.022	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.937	0.973	15.238	-0.450	-0.450	0.000	0.000	0.000	0.000
118	B	118	HIS	0	0.040	0.014	16.089	-0.051	-0.051	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.037	0.028	17.869	-0.059	-0.059	0.000	0.000	0.000	0.000
120	B	120	LEU	0	-0.003	0.004	12.286	-0.040	-0.040	0.000	0.000	0.000	0.000
121	B	121	PHE	0	0.033	0.039	16.928	-0.039	-0.039	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.064	0.035	19.639	-0.030	-0.030	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.024	-0.015	17.502	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.852	-0.903	16.407	0.262	0.262	0.000	0.000	0.000	0.000
125	B	125	ASN	0	-0.065	-0.049	19.885	-0.032	-0.032	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.008	-0.001	23.105	-0.016	-0.016	0.000	0.000	0.000	0.000
127	B	127	VAL	0	0.003	0.003	23.056	-0.016	-0.016	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.803	0.884	16.883	-0.161	-0.161	0.000	0.000	0.000	0.000
129	B	129	PRO	0	-0.052	-0.027	23.066	-0.017	-0.017	0.000	0.000	0.000	0.000
130	B	130	ILE	0	0.011	0.007	25.953	-0.011	-0.011	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.026	0.025	24.948	-0.009	-0.009	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.020	-0.015	25.897	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.057	-0.009	27.939	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	134	TYR	0	0.083	0.039	31.128	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	TYR	0	0.001	-0.002	29.978	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.906	0.956	28.961	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	137	PRO	0	-0.046	-0.009	25.238	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	138	ILE	0	0.019	0.000	27.596	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.894	0.946	21.068	0.029	0.029	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.012	-0.026	27.344	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.020	-0.010	27.292	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.022	0.042	28.911	-0.013	-0.013	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.023	0.025	26.048	0.001	0.001	0.000	0.000	0.000	0.000
144	B	144	HIS	0	-0.032	-0.026	20.806	0.009	0.009	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.791	-0.879	23.891	-0.022	-0.022	0.000	0.000	0.000	0.000
146	B	146	ILE	0	-0.083	-0.040	22.236	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	LYS	1	0.990	1.001	26.601	0.016	0.016	0.000	0.000	0.000	0.000
148	B	148	PHE	0	-0.009	-0.012	24.585	0.003	0.003	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.027	0.022	30.432	-0.001	-0.001	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.937	0.971	33.197	-0.030	-0.030	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.893	0.929	30.527	-0.054	-0.054	0.000	0.000	0.000	0.000
152	B	152	GLU	-1	-0.806	-0.907	35.170	0.035	0.035	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.874	-0.945	38.488	0.015	0.015	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.084	-0.056	33.888	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	155	ILE	0	0.053	0.022	35.605	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	156	SER	0	-0.026	0.001	38.725	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.013	-0.008	37.326	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.912	-0.976	35.795	0.017	0.017	0.000	0.000	0.000	0.000
159	B	159	SER	0	0.023	0.002	39.428	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.983	1.010	42.629	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.016	-0.006	40.700	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	PHE	0	-0.006	0.005	41.188	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.006	-0.017	42.947	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.919	0.963	46.051	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	LEU	0	0.002	-0.001	41.055	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.977	1.003	45.610	-0.011	-0.011	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.952	0.986	47.814	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	MET	0	-0.063	-0.034	48.911	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	LYS	1	1.001	1.002	49.447	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.010	0.029	44.109	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.020	-0.020	40.927	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.015	-0.019	45.113	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	GLU	-1	-0.933	-0.983	44.943	0.013	0.013	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.008	-0.016	44.053	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	GLN	0	-0.009	0.004	46.810	0.001	0.001	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.874	-0.926	46.444	0.020	0.020	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-1.012	-1.012	43.296	0.011	0.011	0.000	0.000	0.000	0.000
178	B	178	VAL	0	0.083	0.050	39.296	0.002	0.002	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.897	0.938	38.166	-0.007	-0.007	0.000	0.000	0.000	0.000
180	B	180	PRO	0	0.017	0.013	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.921	0.948	32.986	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	GLY	0	0.060	0.041	31.400	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	183	VAL	0	-0.045	-0.012	29.817	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.030	0.009	32.328	-0.004	-0.004	0.000	0.000	0.000	0.000
185	B	185	ASN	0	-0.029	-0.029	29.841	0.008	0.008	0.000	0.000	0.000	0.000
186	B	186	ILE	0	0.063	0.045	33.409	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	187	ILE	0	-0.068	-0.032	30.273	0.002	0.002	0.000	0.000	0.000	0.000
188	B	188	PRO	0	0.017	0.001	33.325	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.938	0.977	34.795	0.026	0.026	0.000	0.000	0.000	0.000
190	B	190	GLN	0	-0.011	-0.035	36.720	0.003	0.003	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.909	-0.934	38.901	-0.012	-0.012	0.000	0.000	0.000	0.000
192	B	192	ASN	0	0.044	0.039	40.482	0.003	0.003	0.000	0.000	0.000	0.000
193	B	193	PHE	0	-0.044	-0.036	38.376	0.002	0.002	0.000	0.000	0.000	0.000
194	B	194	ARG	1	0.943	0.969	30.399	0.026	0.026	0.000	0.000	0.000	0.000
195	B	195	ALA	0	0.007	0.019	35.704	0.002	0.002	0.000	0.000	0.000	0.000
196	B	196	ILE	0	-0.028	-0.007	29.853	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	VAL	0	0.031	0.014	32.196	0.005	0.005	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.097	-0.039	27.106	-0.005	-0.005	0.000	0.000	0.000	0.000
199	B	199	ILE	0	0.034	0.015	24.324	0.004	0.004	0.000	0.000	0.000	0.000
200	B	200	PHE	0	0.062	0.049	26.996	0.003	0.003	0.000	0.000	0.000	0.000
201	B	201	PRO	0	-0.062	-0.039	22.228	0.005	0.005	0.000	0.000	0.000	0.000
202	B	202	ASP	-1	-0.823	-0.915	24.113	0.013	0.013	0.000	0.000	0.000	0.000
203	B	203	SER	0	-0.106	-0.081	25.633	-0.011	-0.011	0.000	0.000	0.000	0.000
204	B	204	ALA	0	0.056	0.042	28.461	0.005	0.005	0.000	0.000	0.000	0.000
205	B	205	ARG	1	1.017	1.012	22.962	0.001	0.001	0.000	0.000	0.000	0.000
206	B	206	LYS	1	0.935	0.956	19.976	0.010	0.010	0.000	0.000	0.000	0.000
207	B	207	PRO	0	0.011	-0.006	24.802	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.048	0.048	27.072	-0.004	-0.004	0.000	0.000	0.000	0.000
209	B	209	PHE	0	0.069	0.010	28.833	0.000	0.000	0.000	0.000	0.000	0.000
210	B	210	LYS	1	0.937	0.976	22.481	0.098	0.098	0.000	0.000	0.000	0.000
211	B	211	LEU	0	-0.004	-0.025	28.244	-0.005	-0.005	0.000	0.000	0.000	0.000
212	B	212	LEU	0	0.026	0.026	30.526	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	213	THR	0	0.034	-0.002	29.484	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	214	SER	0	-0.049	-0.024	29.862	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	215	LYS	1	0.973	0.975	31.924	0.051	0.051	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.065	0.040	35.170	0.002	0.002	0.000	0.000	0.000	0.000
217	B	217	TYR	0	-0.062	-0.036	30.763	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	218	LYS	1	0.932	0.980	34.537	0.066	0.066	0.000	0.000	0.000	0.000
219	B	219	VAL	0	0.064	0.041	37.967	0.001	0.001	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.073	-0.046	37.163	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.973	-1.004	38.031	-0.057	-0.057	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.913	-0.936	41.089	-0.042	-0.042	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.906	0.963	43.177	0.036	0.036	0.000	0.000	0.000	0.000
224	B	224	TYR	0	-0.077	-0.030	43.679	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.973	0.988	44.793	0.037	0.037	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.035	0.018	41.536	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	227	SER	0	-0.022	-0.011	39.814	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.091	0.059	41.230	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.059	-0.040	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.067	0.035	38.515	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	TYR	0	-0.018	-0.024	39.188	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	THR	0	0.046	0.013	41.097	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	CYS	0	0.039	0.034	43.501	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	TRP	0	0.025	0.001	44.092	0.002	0.002	0.000	0.000	0.000	0.000
235	B	235	SER	0	-0.043	-0.024	44.658	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	GLU	-1	-0.922	-0.966	46.593	-0.048	-0.048	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.007	0.002	48.947	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	THR	0	-0.013	-0.016	48.654	0.002	0.002	0.000	0.000	0.000	0.000
239	B	239	GLN	0	-0.042	-0.024	49.164	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.990	1.012	52.644	0.039	0.039	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.004	0.011	54.185	0.002	0.002	0.000	0.000	0.000	0.000
242	B	242	GLN	0	-0.002	0.005	55.826	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	GLY	0	0.043	0.028	58.492	0.000	0.000	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.032	0.012	56.336	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	245	ILE	0	-0.004	0.009	51.933	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	TYR	0	0.013	0.023	54.952	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	GLY	0	0.050	-0.004	51.434	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ILE	0	-0.031	-0.001	50.376	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	LYS	1	0.851	0.944	41.323	0.036	0.036	0.000	0.000	0.000	0.000
250	B	250	VAL	0	0.025	-0.007	46.410	0.002	0.002	0.000	0.000	0.000	0.000
251	B	251	ASP	-1	-0.916	-0.959	41.726	-0.035	-0.035	0.000	0.000	0.000	0.000
252	B	252	ILE	0	0.016	0.005	43.121	0.003	0.003	0.000	0.000	0.000	0.000
253	B	253	ARG	1	0.848	0.925	42.877	0.017	0.017	0.000	0.000	0.000	0.000
254	B	254	ASP	-1	-0.885	-0.971	41.059	-0.020	-0.020	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.030	0.031	39.557	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	TYR	0	-0.002	-0.025	34.256	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.026	0.027	39.691	0.001	0.001	0.000	0.000	0.000	0.000
258	B	258	ASN	0	-0.015	-0.012	42.309	0.003	0.003	0.000	0.000	0.000	0.000
259	B	259	VAL	0	0.013	0.029	42.042	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	LYS	1	0.887	0.923	45.018	0.019	0.019	0.000	0.000	0.000	0.000
261	B	261	ILE	0	0.051	0.024	45.273	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	PRO	0	0.031	0.014	47.187	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	VAL	0	0.030	0.006	49.323	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	LEU	0	0.033	0.019	41.653	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.045	-0.012	45.861	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	266	LYS	1	0.943	0.969	47.175	0.014	0.014	0.000	0.000	0.000	0.000
267	B	267	LEU	0	-0.012	0.013	45.417	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	268	ILE	0	-0.017	-0.020	42.339	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	GLN	0	0.046	0.019	44.915	0.000	0.000	0.000	0.000	0.000	0.000
270	B	270	SER	0	-0.030	-0.008	47.440	0.000	0.000	0.000	0.000	0.000	0.000
271	B	271	ILE	0	-0.090	-0.015	42.760	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	PRO	0	0.009	-0.016	45.188	0.001	0.001	0.000	0.000	0.000	0.000
273	B	273	THR	0	0.088	0.048	45.275	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	HIS	0	0.062	0.023	44.685	0.002	0.002	0.000	0.000	0.000	0.000
275	B	275	LEU	0	-0.079	-0.038	40.748	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.097	-0.058	37.179	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	ASP	-1	-0.821	-0.923	40.716	-0.027	-0.027	0.000	0.000	0.000	0.000
278	B	278	SER	0	-0.002	-0.005	43.367	0.002	0.002	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.784	-0.875	40.271	-0.023	-0.023	0.000	0.000	0.000	0.000
280	B	280	LYS	1	0.740	0.852	37.444	0.031	0.031	0.000	0.000	0.000	0.000
281	B	281	LYS	1	1.028	1.028	41.898	0.019	0.019	0.000	0.000	0.000	0.000
282	B	282	ASN	0	0.049	-0.003	44.144	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	PHE	0	-0.032	-0.001	38.512	0.001	0.001	0.000	0.000	0.000	0.000
284	B	284	ILE	0	-0.030	0.000	38.515	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	285	VAL	0	0.029	0.010	40.568	0.001	0.001	0.000	0.000	0.000	0.000
286	B	286	ASP	-1	-0.811	-0.889	41.412	-0.011	-0.011	0.000	0.000	0.000	0.000
287	B	287	HIS	1	0.798	0.901	34.758	0.016	0.016	0.000	0.000	0.000	0.000
288	B	288	ILE	0	-0.032	-0.015	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	289	SER	0	0.011	0.004	42.238	0.001	0.001	0.000	0.000	0.000	0.000
290	B	290	ASN	0	-0.056	-0.027	42.661	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	GLN	0	-0.021	0.004	38.663	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	PHE	0	-0.064	-0.027	36.081	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	VAL	0	0.036	0.031	35.967	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	ALA	0	0.054	0.040	35.352	0.001	0.001	0.000	0.000	0.000	0.000
295	B	295	PHE	0	-0.018	-0.020	35.682	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	ARG	1	0.805	0.900	36.291	-0.017	-0.017	0.000	0.000	0.000	0.000
297	B	297	ARG	1	0.934	0.951	36.998	-0.038	-0.038	0.000	0.000	0.000	0.000
298	B	298	LYS	1	1.038	1.049	38.767	-0.018	-0.018	0.000	0.000	0.000	0.000
299	B	299	ILE	0	0.058	0.019	38.739	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	300	TYR	0	-0.012	-0.007	40.597	0.000	0.000	0.000	0.000	0.000	0.000
301	B	301	LYS	1	0.948	0.969	41.458	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	302	TRP	0	-0.065	-0.031	40.468	0.002	0.002	0.000	0.000	0.000	0.000
303	B	303	ASN	0	0.055	0.009	42.506	-0.002	-0.002	0.000	0.000	0.000	0.000
304	B	304	HIS	0	-0.003	0.021	42.985	0.000	0.000	0.000	0.000	0.000	0.000
305	B	305	GLY	0	0.053	0.031	42.728	-0.001	-0.001	0.000	0.000	0.000	0.000
306	B	306	LEU	0	-0.021	-0.007	38.342	0.001	0.001	0.000	0.000	0.000	0.000
307	B	307	LEU	0	0.032	0.009	35.605	0.001	0.001	0.000	0.000	0.000	0.000
308	B	308	GLN	0	-0.016	-0.011	33.702	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	309	GLY	0	0.006	-0.014	30.311	0.004	0.004	0.000	0.000	0.000	0.000
310	B	310	ASP	-1	-0.870	-0.935	30.002	-0.024	-0.024	0.000	0.000	0.000	0.000
311	B	311	PRO	0	-0.081	-0.042	28.439	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	312	LEU	0	0.039	0.018	30.139	-0.005	-0.005	0.000	0.000	0.000	0.000
313	B	313	SER	0	0.031	0.008	33.375	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	314	GLY	0	-0.033	-0.019	32.609	0.000	0.000	0.000	0.000	0.000	0.000
315	B	315	CYS	0	0.026	0.032	33.265	0.000	0.000	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.026	0.007	34.913	0.001	0.001	0.000	0.000	0.000	0.000
317	B	317	CYS	0	-0.018	0.008	37.369	0.002	0.002	0.000	0.000	0.000	0.000
318	B	318	GLU	-1	-0.851	-0.938	34.098	-0.059	-0.059	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.018	0.021	38.836	0.001	0.001	0.000	0.000	0.000	0.000
320	B	320	TYR	0	0.048	0.008	41.107	0.002	0.002	0.000	0.000	0.000	0.000
321	B	321	MET	0	-0.043	-0.024	41.103	0.002	0.002	0.000	0.000	0.000	0.000
322	B	322	ALA	0	-0.028	-0.006	42.138	0.000	0.000	0.000	0.000	0.000	0.000
323	B	323	PHE	0	0.007	0.004	43.984	0.001	0.001	0.000	0.000	0.000	0.000
324	B	324	MET	0	-0.012	-0.009	46.816	0.001	0.001	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.824	-0.896	45.788	-0.038	-0.038	0.000	0.000	0.000	0.000
326	B	326	ARG	1	0.957	0.941	47.863	0.031	0.031	0.000	0.000	0.000	0.000
327	B	327	LEU	0	-0.045	-0.007	49.571	0.001	0.001	0.000	0.000	0.000	0.000
328	B	328	TYR	0	0.005	-0.005	51.195	0.002	0.002	0.000	0.000	0.000	0.000
329	B	329	PHE	0	0.004	-0.016	48.696	0.001	0.001	0.000	0.000	0.000	0.000
330	B	330	SER	0	-0.075	0.000	50.330	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	331	ASN	0	-0.055	-0.027	51.333	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	332	LEU	0	0.033	0.014	52.452	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	ASP	-1	-0.840	-0.924	55.841	-0.030	-0.030	0.000	0.000	0.000	0.000
334	B	334	LYS	1	0.988	0.984	54.471	0.031	0.031	0.000	0.000	0.000	0.000
335	B	335	ASP	-1	-0.931	-0.953	54.172	-0.033	-0.033	0.000	0.000	0.000	0.000
336	B	336	ALA	0	-0.086	-0.036	53.696	0.000	0.000	0.000	0.000	0.000	0.000
337	B	337	PHE	0	-0.075	-0.038	44.561	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	338	ILE	0	0.042	0.012	47.911	0.001	0.001	0.000	0.000	0.000	0.000
339	B	339	HIS	0	-0.001	0.051	39.346	-0.001	-0.001	0.000	0.000	0.000	0.000
340	B	340	ARG	1	0.977	0.998	41.724	0.045	0.045	0.000	0.000	0.000	0.000
341	B	341	THR	0	-0.064	-0.027	37.226	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	342	VAL	0	-0.015	-0.018	35.526	0.001	0.001	0.000	0.000	0.000	0.000
343	B	343	ASP	-1	-0.929	-0.971	37.020	-0.041	-0.041	0.000	0.000	0.000	0.000
344	B	344	ASP	-1	-0.946	-0.964	39.429	-0.041	-0.041	0.000	0.000	0.000	0.000
345	B	345	TYR	0	0.012	-0.032	42.167	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	346	PHE	0	-0.073	-0.048	44.323	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	PHE	0	0.046	0.026	46.240	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	348	CYS	0	-0.013	-0.002	49.151	0.001	0.001	0.000	0.000	0.000	0.000
349	B	349	SER	0	0.027	0.013	51.972	0.000	0.000	0.000	0.000	0.000	0.000
350	B	350	PRO	0	0.051	0.025	55.506	0.000	0.000	0.000	0.000	0.000	0.000
351	B	351	HIS	0	0.056	0.034	58.166	0.002	0.002	0.000	0.000	0.000	0.000
352	B	352	PRO	0	0.045	0.012	59.122	0.000	0.000	0.000	0.000	0.000	0.000
353	B	353	HIS	0	0.045	-0.004	59.403	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	354	LYS	1	0.942	0.991	57.850	0.026	0.026	0.000	0.000	0.000	0.000
355	B	355	VAL	0	-0.039	-0.020	53.929	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	356	TYR	0	-0.009	-0.035	55.822	0.000	0.000	0.000	0.000	0.000	0.000
357	B	357	ASP	-1	-0.843	-0.920	57.822	-0.021	-0.021	0.000	0.000	0.000	0.000
358	B	358	PHE	0	-0.036	-0.006	48.982	0.000	0.000	0.000	0.000	0.000	0.000
359	B	359	GLU	-1	-0.921	-0.985	53.455	-0.022	-0.022	0.000	0.000	0.000	0.000
360	B	360	LEU	0	0.001	-0.015	54.531	0.001	0.001	0.000	0.000	0.000	0.000
361	B	361	LEU	0	0.018	0.027	54.014	0.001	0.001	0.000	0.000	0.000	0.000
362	B	362	ILE	0	-0.044	-0.028	47.788	0.000	0.000	0.000	0.000	0.000	0.000
363	B	363	LYS	1	0.860	0.935	51.555	0.020	0.020	0.000	0.000	0.000	0.000
364	B	364	GLY	0	0.004	0.024	53.496	0.001	0.001	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.049	-0.002	50.104	0.001	0.001	0.000	0.000	0.000	0.000
366	B	366	TYR	0	-0.026	-0.032	45.820	0.000	0.000	0.000	0.000	0.000	0.000
367	B	367	GLN	0	0.012	0.011	47.991	0.001	0.001	0.000	0.000	0.000	0.000
368	B	368	VAL	0	0.072	0.033	47.368	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	369	ASN	0	-0.052	-0.028	43.875	0.004	0.004	0.000	0.000	0.000	0.000
370	B	370	PRO	0	0.036	0.015	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	371	THR	0	-0.012	-0.001	46.942	-0.001	-0.001	0.000	0.000	0.000	0.000
372	B	372	LYN	0	-0.064	-0.042	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	373	THR	0	-0.019	0.007	45.771	-0.002	-0.002	0.000	0.000	0.000	0.000
374	B	374	ARG	1	0.860	0.936	45.388	0.028	0.028	0.000	0.000	0.000	0.000
375	B	375	THR	0	0.042	-0.001	48.958	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	376	ASN	0	0.091	0.047	51.932	0.001	0.001	0.000	0.000	0.000	0.000
377	B	377	LEU	0	-0.003	0.016	54.500	0.001	0.001	0.000	0.000	0.000	0.000
378	B	378	PRO	0	0.027	0.002	57.563	0.000	0.000	0.000	0.000	0.000	0.000
379	B	379	THR	0	0.027	0.064	59.582	0.001	0.001	0.000	0.000	0.000	0.000
380	B	380	HIS	0	-0.026	-0.013	54.311	0.001	0.001	0.000	0.000	0.000	0.000
381	B	381	ARG	1	0.984	0.984	57.406	0.014	0.014	0.000	0.000	0.000	0.000
382	B	382	HIS	0	-0.023	-0.016	53.782	0.000	0.000	0.000	0.000	0.000	0.000
383	B	383	PRO	0	-0.017	0.029	53.638	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	384	GLN	0	-0.053	-0.071	47.146	0.001	0.001	0.000	0.000	0.000	0.000
385	B	385	ASP	-1	-0.814	-0.900	51.567	-0.030	-0.030	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-1.019	-1.012	46.176	-0.040	-0.040	0.000	0.000	0.000	0.000
387	B	387	ILE	0	0.031	0.008	45.203	0.001	0.001	0.000	0.000	0.000	0.000
388	B	388	PRO	0	-0.100	-0.035	41.031	-0.003	-0.003	0.000	0.000	0.000	0.000
389	B	389	TYR	0	0.079	-0.043	40.578	0.002	0.002	0.000	0.000	0.000	0.000
390	B	390	CYS	0	0.018	0.018	36.447	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	391	GLY	0	-0.065	-0.037	34.716	-0.004	-0.004	0.000	0.000	0.000	0.000
392	B	392	LYS	1	0.842	0.923	33.956	0.076	0.076	0.000	0.000	0.000	0.000
393	B	393	ILE	0	-0.025	-0.021	38.562	0.002	0.002	0.000	0.000	0.000	0.000
394	B	394	PHE	0	0.017	0.008	41.005	-0.002	-0.002	0.000	0.000	0.000	0.000
395	B	395	ASN	0	0.024	0.024	44.925	0.003	0.003	0.000	0.000	0.000	0.000
396	B	396	LEU	0	0.018	0.010	48.171	-0.001	-0.001	0.000	0.000	0.000	0.000
397	B	397	THR	0	0.057	0.042	51.015	0.001	0.001	0.000	0.000	0.000	0.000
398	B	398	THR	0	0.005	-0.015	49.838	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	399	ARG	1	0.831	0.907	49.211	0.035	0.035	0.000	0.000	0.000	0.000
400	B	400	GLN	0	0.010	0.059	45.876	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	401	VAL	0	-0.015	0.008	40.402	0.000	0.000	0.000	0.000	0.000	0.000
402	B	402	ARG	1	0.826	0.903	39.666	0.051	0.051	0.000	0.000	0.000	0.000
403	B	403	THR	0	-0.048	-0.046	33.865	0.000	0.000	0.000	0.000	0.000	0.000
404	B	404	LEU	0	-0.035	-0.003	36.828	0.003	0.003	0.000	0.000	0.000	0.000
405	B	405	TYR	0	0.030	-0.010	32.115	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	406	LYS	1	0.940	0.966	33.172	0.057	0.057	0.000	0.000	0.000	0.000
407	B	407	LEU	0	-0.038	-0.034	31.661	-0.004	-0.004	0.000	0.000	0.000	0.000
408	B	408	PRO	0	0.026	0.032	34.255	0.002	0.002	0.000	0.000	0.000	0.000
409	B	409	PRO	0	0.119	0.054	36.730	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	410	ASN	0	-0.015	-0.019	36.530	0.001	0.001	0.000	0.000	0.000	0.000
411	B	411	TYR	0	-0.031	-0.024	28.594	-0.001	-0.001	0.000	0.000	0.000	0.000
412	B	412	GLU	-1	-0.856	-0.938	29.091	-0.015	-0.015	0.000	0.000	0.000	0.000
413	B	413	ILE	0	0.022	0.013	28.814	-0.005	-0.005	0.000	0.000	0.000	0.000
414	B	414	ARG	1	0.848	0.917	24.113	0.016	0.016	0.000	0.000	0.000	0.000
415	B	415	HIS	0	0.032	0.049	24.061	-0.019	-0.019	0.000	0.000	0.000	0.000
416	B	416	LYS	1	0.879	0.956	24.767	0.063	0.063	0.000	0.000	0.000	0.000
417	B	417	PHE	0	-0.017	0.002	21.947	-0.014	-0.014	0.000	0.000	0.000	0.000
418	B	418	LYS	1	0.905	0.964	14.188	0.263	0.263	0.000	0.000	0.000	0.000
419	B	419	LEU	0	-0.002	-0.008	17.294	-0.034	-0.034	0.000	0.000	0.000	0.000
420	B	420	TRP	0	0.045	0.038	12.141	-0.049	-0.049	0.000	0.000	0.000	0.000
421	B	421	ASN	0	-0.016	-0.031	10.234	0.024	0.024	0.000	0.000	0.000	0.000
422	B	422	PHE	0	0.031	0.001	7.705	-0.200	-0.200	0.000	0.000	0.000	0.000
423	B	423	ASN	0	0.035	0.018	6.584	-0.040	-0.040	0.000	0.000	0.000	0.000
424	B	424	ASN	0	-0.016	-0.002	5.775	-0.431	-0.431	0.000	0.000	0.000	0.000
425	B	425	GLN	0	0.026	0.020	5.250	0.298	0.298	0.000	0.000	0.000	0.000
426	B	426	ILE	0	-0.049	-0.021	6.298	-0.278	-0.278	0.000	0.000	0.000	0.000
427	B	427	SER	0	0.033	-0.019	6.440	0.033	0.033	0.000	0.000	0.000	0.000
428	B	428	ASP	-1	-0.827	-0.909	7.915	0.314	0.314	0.000	0.000	0.000	0.000
429	B	429	ASP	-1	-0.766	-0.838	10.393	-0.058	-0.058	0.000	0.000	0.000	0.000
430	B	430	ASN	0	0.023	0.010	10.838	0.000	0.000	0.000	0.000	0.000	0.000
431	B	431	PRO	0	0.017	-0.013	12.884	-0.063	-0.063	0.000	0.000	0.000	0.000
432	B	432	ALA	0	0.046	0.025	15.611	-0.011	-0.011	0.000	0.000	0.000	0.000
433	B	433	ARG	1	0.999	1.014	7.916	0.991	0.991	0.000	0.000	0.000	0.000
434	B	434	PHE	0	-0.052	-0.019	13.644	-0.011	-0.011	0.000	0.000	0.000	0.000
435	B	435	LEU	0	0.020	0.001	15.259	0.006	0.006	0.000	0.000	0.000	0.000
436	B	436	GLN	0	0.011	0.002	17.745	0.024	0.024	0.000	0.000	0.000	0.000
437	B	437	LYS	1	0.963	0.992	12.024	0.532	0.532	0.000	0.000	0.000	0.000
438	B	438	ALA	0	-0.071	-0.039	16.821	0.013	0.013	0.000	0.000	0.000	0.000
439	B	439	MET	0	-0.017	0.006	19.267	0.028	0.028	0.000	0.000	0.000	0.000
440	B	440	ASP	-1	-0.861	-0.913	17.366	-0.326	-0.326	0.000	0.000	0.000	0.000
441	B	441	PHE	0	-0.038	-0.031	20.768	0.014	0.014	0.000	0.000	0.000	0.000
442	B	442	PRO	0	0.009	-0.008	19.224	0.014	0.014	0.000	0.000	0.000	0.000
443	B	443	PHE	0	-0.017	-0.005	21.732	0.010	0.010	0.000	0.000	0.000	0.000
444	B	444	ILE	0	0.002	0.016	22.944	0.012	0.012	0.000	0.000	0.000	0.000
445	B	445	CYS	0	0.015	0.001	24.991	0.007	0.007	0.000	0.000	0.000	0.000
446	B	446	ASN	0	0.029	-0.007	26.919	0.007	0.007	0.000	0.000	0.000	0.000
447	B	447	SER	0	-0.014	0.001	29.896	0.007	0.007	0.000	0.000	0.000	0.000
448	B	448	PHE	0	-0.031	-0.023	29.893	0.003	0.003	0.000	0.000	0.000	0.000
449	B	449	THR	0	-0.032	-0.054	31.777	-0.004	-0.004	0.000	0.000	0.000	0.000
450	B	450	LYS	1	0.924	0.968	33.810	0.082	0.082	0.000	0.000	0.000	0.000
451	B	451	PHE	0	0.047	0.010	36.530	0.003	0.003	0.000	0.000	0.000	0.000
452	B	452	GLU	-1	-0.773	-0.812	34.982	-0.081	-0.081	0.000	0.000	0.000	0.000
453	B	453	PHE	0	-0.014	-0.015	33.450	0.002	0.002	0.000	0.000	0.000	0.000
454	B	454	ASN	0	0.023	0.021	38.844	0.004	0.004	0.000	0.000	0.000	0.000
455	B	455	THR	0	0.000	0.003	41.669	0.001	0.001	0.000	0.000	0.000	0.000
456	B	456	VAL	0	0.031	0.029	44.817	0.002	0.002	0.000	0.000	0.000	0.000
457	B	457	PHE	0	0.051	0.019	42.358	0.002	0.002	0.000	0.000	0.000	0.000
458	B	458	ASN	0	-0.001	0.011	41.873	0.006	0.006	0.000	0.000	0.000	0.000
459	B	459	ASP	-1	-0.841	-0.934	45.840	-0.045	-0.045	0.000	0.000	0.000	0.000
460	B	460	GLN	0	0.044	-0.002	45.024	-0.003	-0.003	0.000	0.000	0.000	0.000
461	B	461	ARG	1	0.928	0.947	44.359	0.037	0.037	0.000	0.000	0.000	0.000
462	B	462	THR	0	-0.006	-0.033	42.820	0.000	0.000	0.000	0.000	0.000	0.000
463	B	463	VAL	0	-0.008	0.017	39.588	-0.003	-0.003	0.000	0.000	0.000	0.000
464	B	464	PHE	0	-0.023	-0.025	39.662	-0.004	-0.004	0.000	0.000	0.000	0.000
465	B	465	ALA	0	0.031	0.021	39.938	-0.002	-0.002	0.000	0.000	0.000	0.000
466	B	466	ASN	0	0.020	0.001	37.451	0.000	0.000	0.000	0.000	0.000	0.000
467	B	467	PHE	0	-0.036	-0.025	32.898	-0.005	-0.005	0.000	0.000	0.000	0.000
468	B	468	TYR	0	0.002	-0.026	35.095	-0.006	-0.006	0.000	0.000	0.000	0.000
469	B	469	ASP	-1	-0.721	-0.825	35.729	-0.059	-0.059	0.000	0.000	0.000	0.000
470	B	470	ALA	0	-0.019	-0.015	31.694	-0.003	-0.003	0.000	0.000	0.000	0.000
471	B	471	MET	0	0.003	-0.002	29.802	-0.010	-0.010	0.000	0.000	0.000	0.000
472	B	472	ILE	0	-0.014	0.015	31.677	-0.002	-0.002	0.000	0.000	0.000	0.000
473	B	473	CYS	0	-0.072	-0.029	29.096	0.001	0.001	0.000	0.000	0.000	0.000
474	B	474	VAL	0	-0.009	-0.003	26.485	-0.005	-0.005	0.000	0.000	0.000	0.000
475	B	475	ALA	0	0.049	0.034	27.071	-0.006	-0.006	0.000	0.000	0.000	0.000
476	B	476	TYR	0	-0.004	-0.024	28.657	0.004	0.004	0.000	0.000	0.000	0.000
477	B	477	LYS	1	0.807	0.919	19.677	0.207	0.207	0.000	0.000	0.000	0.000
478	B	478	PHE	0	0.033	0.001	23.779	-0.007	-0.007	0.000	0.000	0.000	0.000
479	B	479	ASP	-1	-0.738	-0.816	24.494	-0.050	-0.050	0.000	0.000	0.000	0.000
480	B	480	ALA	0	-0.013	-0.004	23.668	0.007	0.007	0.000	0.000	0.000	0.000
481	B	481	ALA	0	0.000	-0.022	19.892	0.004	0.004	0.000	0.000	0.000	0.000
482	B	482	MET	0	0.026	0.019	20.381	0.004	0.004	0.000	0.000	0.000	0.000
483	B	483	MET	0	-0.030	-0.014	22.661	0.019	0.019	0.000	0.000	0.000	0.000
484	B	484	ALA	0	-0.042	-0.023	17.632	0.018	0.018	0.000	0.000	0.000	0.000
485	B	485	LEU	0	0.002	0.004	17.122	0.017	0.017	0.000	0.000	0.000	0.000
486	B	486	ARG	1	1.016	1.007	18.760	0.032	0.032	0.000	0.000	0.000	0.000
487	B	487	THR	0	-0.075	-0.019	20.232	0.018	0.018	0.000	0.000	0.000	0.000
488	B	488	SER	0	-0.081	-0.062	13.949	0.030	0.030	0.000	0.000	0.000	0.000
489	B	489	PHE	0	-0.008	0.008	12.125	0.024	0.024	0.000	0.000	0.000	0.000
490	B	490	LEU	0	-0.103	-0.027	15.374	0.021	0.021	0.000	0.000	0.000	0.000
491	B	491	VAL	0	0.029	0.015	17.969	0.004	0.004	0.000	0.000	0.000	0.000
492	B	492	ASN	0	0.018	0.007	19.891	0.002	0.002	0.000	0.000	0.000	0.000
493	B	493	ASP	-1	-0.789	-0.889	22.187	-0.044	-0.044	0.000	0.000	0.000	0.000
494	B	494	PHE	0	-0.075	-0.058	22.472	-0.015	-0.015	0.000	0.000	0.000	0.000
495	B	495	GLY	0	0.051	0.028	24.430	-0.008	-0.008	0.000	0.000	0.000	0.000
496	B	496	PHE	0	0.022	0.004	19.672	-0.011	-0.011	0.000	0.000	0.000	0.000
497	B	497	ILE	0	-0.019	-0.008	22.498	-0.013	-0.013	0.000	0.000	0.000	0.000
498	B	498	TRP	0	0.033	0.016	24.736	-0.007	-0.007	0.000	0.000	0.000	0.000
499	B	499	LEU	0	0.111	0.056	25.966	-0.002	-0.002	0.000	0.000	0.000	0.000
500	B	500	VAL	0	0.034	0.046	21.482	-0.008	-0.008	0.000	0.000	0.000	0.000
501	B	501	LEU	0	-0.030	0.006	24.735	-0.006	-0.006	0.000	0.000	0.000	0.000
502	B	502	SER	0	0.018	-0.010	27.586	0.002	0.002	0.000	0.000	0.000	0.000
503	B	503	SER	0	-0.025	-0.041	25.660	0.001	0.001	0.000	0.000	0.000	0.000
504	B	504	THR	0	-0.036	-0.024	25.318	-0.010	-0.010	0.000	0.000	0.000	0.000
505	B	505	VAL	0	0.014	0.014	27.180	-0.001	-0.001	0.000	0.000	0.000	0.000
506	B	506	ARG	1	0.959	0.982	27.628	0.144	0.144	0.000	0.000	0.000	0.000
507	B	507	ALA	0	-0.015	-0.012	26.911	0.001	0.001	0.000	0.000	0.000	0.000
508	B	508	TYR	0	-0.049	-0.056	24.296	0.004	0.004	0.000	0.000	0.000	0.000
509	B	509	ALA	0	0.051	0.028	30.153	0.004	0.004	0.000	0.000	0.000	0.000
510	B	510	SER	0	-0.090	-0.021	31.011	0.002	0.002	0.000	0.000	0.000	0.000
511	B	511	ARG	1	0.957	0.964	24.428	0.178	0.178	0.000	0.000	0.000	0.000
512	B	512	ALA	0	0.034	0.023	31.618	0.003	0.003	0.000	0.000	0.000	0.000
513	B	513	PHE	0	0.003	0.005	34.646	0.003	0.003	0.000	0.000	0.000	0.000
514	B	514	LYS	1	0.970	0.987	31.962	0.126	0.126	0.000	0.000	0.000	0.000
515	B	515	LYS	1	0.932	0.976	30.563	0.122	0.122	0.000	0.000	0.000	0.000
516	B	516	ILE	0	0.008	0.002	35.843	0.004	0.004	0.000	0.000	0.000	0.000
517	B	517	VAL	0	-0.047	-0.016	39.036	0.004	0.004	0.000	0.000	0.000	0.000
518	B	518	THR	0	-0.022	-0.017	36.696	0.001	0.001	0.000	0.000	0.000	0.000
519	B	519	TYR	0	-0.044	-0.021	35.594	-0.001	-0.001	0.000	0.000	0.000	0.000
520	B	520	LYS	1	0.957	0.982	40.997	0.066	0.066	0.000	0.000	0.000	0.000
521	B	521	GLY	0	0.045	0.014	44.052	0.000	0.000	0.000	0.000	0.000	0.000
522	B	522	GLY	0	0.020	0.005	47.199	0.000	0.000	0.000	0.000	0.000	0.000
523	B	523	LYS	1	0.957	0.999	48.566	0.046	0.046	0.000	0.000	0.000	0.000
524	B	524	TYR	0	-0.038	-0.018	43.911	0.000	0.000	0.000	0.000	0.000	0.000
525	B	525	ARG	1	0.953	0.994	47.949	0.044	0.044	0.000	0.000	0.000	0.000
526	B	526	LYS	1	0.986	0.971	47.405	0.050	0.050	0.000	0.000	0.000	0.000
527	B	527	VAL	0	-0.066	0.000	41.537	0.001	0.001	0.000	0.000	0.000	0.000
528	B	528	THR	0	0.042	0.015	42.911	-0.002	-0.002	0.000	0.000	0.000	0.000
529	B	529	PHE	0	0.071	0.013	33.974	-0.001	-0.001	0.000	0.000	0.000	0.000
530	B	530	GLN	0	0.053	0.010	38.850	-0.004	-0.004	0.000	0.000	0.000	0.000
531	B	531	CYS	0	0.015	0.031	40.736	0.001	0.001	0.000	0.000	0.000	0.000
532	B	532	LEU	0	0.034	0.016	36.992	0.000	0.000	0.000	0.000	0.000	0.000
533	B	533	LYS	1	0.924	0.963	35.120	0.079	0.079	0.000	0.000	0.000	0.000
534	B	534	SER	0	-0.019	-0.021	36.952	0.000	0.000	0.000	0.000	0.000	0.000
535	B	535	ILE	0	-0.013	0.008	37.552	0.002	0.002	0.000	0.000	0.000	0.000
536	B	536	ALA	0	0.004	-0.010	33.380	0.000	0.000	0.000	0.000	0.000	0.000
537	B	537	TRP	0	0.016	0.002	31.955	-0.001	-0.001	0.000	0.000	0.000	0.000
538	B	538	ARG	1	0.920	0.958	36.078	0.049	0.049	0.000	0.000	0.000	0.000
539	B	539	ALA	0	0.029	0.023	34.685	0.003	0.003	0.000	0.000	0.000	0.000
540	B	540	PHE	0	0.006	-0.013	28.361	0.000	0.000	0.000	0.000	0.000	0.000
541	B	541	LEU	0	-0.022	-0.006	33.655	0.004	0.004	0.000	0.000	0.000	0.000
542	B	542	ALA	0	0.004	0.006	36.524	0.005	0.005	0.000	0.000	0.000	0.000
543	B	543	VAL	0	-0.015	-0.004	31.055	0.004	0.004	0.000	0.000	0.000	0.000
544	B	544	LEU	0	-0.015	-0.014	30.033	0.004	0.004	0.000	0.000	0.000	0.000
545	B	545	LYS	1	0.970	0.981	33.472	0.039	0.039	0.000	0.000	0.000	0.000
546	B	546	ARG	1	0.816	0.903	34.393	0.038	0.038	0.000	0.000	0.000	0.000
547	B	547	ARG	1	0.754	0.844	28.759	0.036	0.036	0.000	0.000	0.000	0.000
548	B	548	THR	0	-0.014	0.007	33.987	-0.001	-0.001	0.000	0.000	0.000	0.000
549	B	549	GLU	-1	-0.828	-0.931	33.647	-0.016	-0.016	0.000	0.000	0.000	0.000
550	B	550	ILE	0	-0.036	-0.016	28.844	0.000	0.000	0.000	0.000	0.000	0.000
551	B	551	TYR	0	-0.068	-0.066	27.725	-0.005	-0.005	0.000	0.000	0.000	0.000
552	B	552	LYS	1	1.002	1.019	32.621	0.018	0.018	0.000	0.000	0.000	0.000
553	B	553	GLY	0	0.086	0.036	34.437	-0.001	-0.001	0.000	0.000	0.000	0.000
554	B	554	LEU	0	-0.045	-0.020	29.305	-0.004	-0.004	0.000	0.000	0.000	0.000
555	B	555	ILE	0	-0.032	-0.025	33.196	-0.004	-0.004	0.000	0.000	0.000	0.000
556	B	556	ASP	-1	-0.846	-0.926	36.299	-0.030	-0.030	0.000	0.000	0.000	0.000
557	B	557	ARG	1	0.917	0.966	31.657	0.054	0.054	0.000	0.000	0.000	0.000
558	B	558	ILE	0	-0.022	-0.021	33.257	-0.002	-0.002	0.000	0.000	0.000	0.000
559	B	559	LYS	1	0.903	0.941	36.851	0.034	0.034	0.000	0.000	0.000	0.000
560	B	560	SER	0	0.005	0.009	39.841	0.001	0.001	0.000	0.000	0.000	0.000
561	B	561	ARG	1	0.947	0.995	33.604	0.055	0.055	0.000	0.000	0.000	0.000
562	B	562	GLU	-1	-0.891	-0.943	35.967	-0.075	-0.075	0.000	0.000	0.000	0.000
563	B	563	LYS	1	0.963	0.992	39.309	0.051	0.051	0.000	0.000	0.000	0.000
564	B	564	LEU	0	0.027	0.014	38.996	-0.003	-0.003	0.000	0.000	0.000	0.000
565	B	565	THR	0	-0.026	-0.006	42.302	0.001	0.001	0.000	0.000	0.000	0.000
566	B	566	MET	0	-0.013	-0.005	43.086	-0.002	-0.002	0.000	0.000	0.000	0.000
567	B	567	LYS	1	1.009	1.008	45.999	0.044	0.044	0.000	0.000	0.000	0.000
568	B	568	PHE	0	-0.011	-0.009	45.142	-0.003	-0.003	0.000	0.000	0.000	0.000
569	B	569	HIS	0	0.007	-0.016	48.242	0.002	0.002	0.000	0.000	0.000	0.000
570	B	570	ASP	-1	-0.816	-0.896	50.466	-0.040	-0.040	0.000	0.000	0.000	0.000
571	B	571	GLY	0	0.008	0.009	52.219	0.000	0.000	0.000	0.000	0.000	0.000
572	B	572	GLU	-1	-0.851	-0.923	52.709	-0.032	-0.032	0.000	0.000	0.000	0.000
573	B	573	VAL	0	-0.166	-0.089	47.696	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	574	ASP	-1	-0.743	-0.854	48.234	-0.034	-0.034	0.000	0.000	0.000	0.000
575	B	575	ALA	0	-0.027	-0.032	47.575	-0.002	-0.002	0.000	0.000	0.000	0.000
576	B	576	SER	0	-0.008	-0.025	47.191	-0.001	-0.001	0.000	0.000	0.000	0.000
577	B	577	TYR	0	-0.083	-0.073	40.207	0.000	0.000	0.000	0.000	0.000	0.000
578	B	578	PHE	0	-0.030	-0.030	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
579	B	579	CYS	0	-0.052	-0.010	42.419	-0.001	-0.001	0.000	0.000	0.000	0.000
580	B	580	LYS	1	0.971	0.984	41.883	0.036	0.036	0.000	0.000	0.000	0.000
581	B	581	LEU	0	0.009	0.014	36.432	-0.003	-0.003	0.000	0.000	0.000	0.000
582	B	582	PRO	0	0.036	0.037	38.529	0.003	0.003	0.000	0.000	0.000	0.000
583	B	583	GLU	-1	-0.705	-0.824	40.194	-0.031	-0.031	0.000	0.000	0.000	0.000
584	B	584	LYS	1	0.876	0.955	38.134	0.055	0.055	0.000	0.000	0.000	0.000
585	B	585	PHE	0	-0.047	-0.046	33.478	-0.002	-0.002	0.000	0.000	0.000	0.000
586	B	586	ARG	1	0.817	0.901	36.692	0.026	0.026	0.000	0.000	0.000	0.000
587	B	587	PHE	0	0.062	0.024	39.005	0.002	0.002	0.000	0.000	0.000	0.000
588	B	588	VAL	0	-0.047	0.008	33.290	0.002	0.002	0.000	0.000	0.000	0.000
589	B	589	LYS	1	0.961	0.976	33.032	0.010	0.010	0.000	0.000	0.000	0.000
590	B	590	ILE	0	0.048	0.013	30.356	-0.004	-0.004	0.000	0.000	0.000	0.000
591	B	591	ASN	0	-0.010	-0.004	29.794	0.000	0.000	0.000	0.000	0.000	0.000
592	B	592	ARG	1	0.826	0.882	21.459	0.008	0.008	0.000	0.000	0.000	0.000
593	B	593	LYS	1	0.977	0.972	28.976	-0.005	-0.005	0.000	0.000	0.000	0.000
594	B	594	ALA	0	-0.016	0.004	29.110	-0.004	-0.004	0.000	0.000	0.000	0.000
595	B	595	SER	0	-0.044	0.003	30.657	0.001	0.001	0.000	0.000	0.000	0.000
596	B	596	ILE	0	0.040	0.022	28.901	0.003	0.003	0.000	0.000	0.000	0.000

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