FMO DATABASE

FMODB ID: 7MGKK

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	OptHSide
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	-13707883.086644
FMO2-HF: Nuclear repulsion	13462994.106803
FMO2-HF: Total energy	-244888.979841
FMO2-MP2: Total energy	-245608.813115

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.
0.998	2.944	0.018	-0.792	-1.172	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 : 0.054 / q_NPA : 0.020

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	0.100	0.049	3.201	0.325	2.271	0.018	-0.792	-1.172	0.001
4	B	4	TYR	0	-0.085	-0.035	6.216	-0.001	-0.001	0.000	0.000	0.000	0.000
5	B	5	TYR	0	0.038	-0.013	9.193	0.086	0.086	0.000	0.000	0.000	0.000
6	B	6	ARG	1	0.902	0.942	10.703	0.003	0.003	0.000	0.000	0.000	0.000
7	B	7	LEU	0	0.050	0.032	13.800	0.047	0.047	0.000	0.000	0.000	0.000
8	B	8	SER	0	-0.012	0.002	17.041	0.016	0.016	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.102	0.026	18.548	0.017	0.017	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.894	0.945	18.573	0.058	0.058	0.000	0.000	0.000	0.000
11	B	11	SER	0	-0.029	-0.009	15.396	-0.005	-0.005	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.938	0.994	17.359	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.050	0.028	16.733	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.922	0.959	21.545	-0.082	-0.082	0.000	0.000	0.000	0.000
15	B	15	ALA	0	0.016	0.012	24.784	0.006	0.006	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.009	0.028	24.325	-0.011	-0.011	0.000	0.000	0.000	0.000
17	B	17	LYS	1	0.946	0.944	27.364	-0.074	-0.074	0.000	0.000	0.000	0.000
18	B	18	ILE	0	0.060	0.026	29.219	-0.003	-0.003	0.000	0.000	0.000	0.000
19	B	19	VAL	0	-0.023	-0.005	24.235	0.004	0.004	0.000	0.000	0.000	0.000
20	B	20	ASN	0	0.041	0.008	21.639	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	SER	0	0.128	0.045	24.904	0.005	0.005	0.000	0.000	0.000	0.000
22	B	22	LYS	1	0.913	0.981	16.622	-0.301	-0.301	0.000	0.000	0.000	0.000
23	B	23	TYR	0	-0.078	-0.039	17.556	0.033	0.033	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.126	0.065	22.924	-0.024	-0.024	0.000	0.000	0.000	0.000
25	B	25	SER	0	0.084	0.022	25.881	0.001	0.001	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.016	0.009	26.860	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.007	-0.006	22.546	-0.007	-0.007	0.000	0.000	0.000	0.000
28	B	28	ASN	0	0.059	0.026	27.148	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.026	0.029	29.967	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	30	ALA	0	0.048	0.034	27.908	-0.007	-0.007	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.050	-0.029	26.049	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	32	LYS	1	0.936	0.975	29.811	-0.073	-0.073	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.057	0.019	32.862	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	34	PHE	0	0.074	0.042	27.761	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	35	ARG	1	0.801	0.895	30.784	-0.094	-0.094	0.000	0.000	0.000	0.000
36	B	36	LEU	0	0.029	0.004	34.339	-0.005	-0.005	0.000	0.000	0.000	0.000
37	B	37	CYS	0	0.022	0.022	34.370	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	38	LYS	1	0.761	0.908	30.324	-0.072	-0.072	0.000	0.000	0.000	0.000
39	B	39	LYS	1	0.928	0.959	36.211	-0.052	-0.052	0.000	0.000	0.000	0.000
40	B	40	HIS	0	0.031	0.038	39.369	-0.003	-0.003	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.940	0.975	40.511	-0.032	-0.032	0.000	0.000	0.000	0.000
42	B	42	THR	0	0.029	0.015	41.312	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	43	LYS	1	0.987	0.984	42.780	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.959	0.996	42.568	-0.026	-0.026	0.000	0.000	0.000	0.000
45	B	45	PRO	0	0.054	0.025	39.882	0.002	0.002	0.000	0.000	0.000	0.000
46	B	46	VAL	0	0.034	0.015	35.648	0.002	0.002	0.000	0.000	0.000	0.000
47	B	47	GLN	0	0.029	0.012	34.833	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	ILE	0	0.004	-0.011	28.716	0.004	0.004	0.000	0.000	0.000	0.000
49	B	49	LEU	0	-0.002	-0.009	28.384	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.030	0.013	31.519	0.005	0.005	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.054	0.036	33.315	0.002	0.002	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.027	-0.023	26.598	0.005	0.005	0.000	0.000	0.000	0.000
53	B	53	GLN	0	-0.051	-0.034	30.481	0.006	0.006	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.884	-0.921	32.607	0.051	0.051	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.122	-0.064	29.869	0.004	0.004	0.000	0.000	0.000	0.000
56	B	56	ILE	0	-0.033	-0.026	25.849	0.006	0.006	0.000	0.000	0.000	0.000
57	B	57	PRO	0	0.052	0.044	29.871	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	LYS	1	1.008	0.975	30.553	-0.069	-0.069	0.000	0.000	0.000	0.000
59	B	59	SER	0	0.050	0.020	30.991	0.006	0.006	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.026	-0.036	21.713	0.011	0.011	0.000	0.000	0.000	0.000
61	B	61	PHE	0	0.032	0.004	24.604	0.013	0.013	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.049	0.052	27.755	0.005	0.005	0.000	0.000	0.000	0.000
63	B	63	THR	0	0.067	0.037	29.644	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	64	THR	0	0.020	-0.014	30.089	0.005	0.005	0.000	0.000	0.000	0.000
65	B	65	THR	0	0.042	0.022	27.586	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	66	ASN	0	0.037	0.029	25.765	0.006	0.006	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.023	-0.003	25.552	0.007	0.007	0.000	0.000	0.000	0.000
68	B	68	LYS	1	0.970	0.959	26.929	-0.058	-0.058	0.000	0.000	0.000	0.000
69	B	69	ARG	1	0.862	0.965	19.172	-0.175	-0.175	0.000	0.000	0.000	0.000
70	B	70	PHE	0	0.030	0.028	20.972	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	71	TYR	0	0.048	-0.003	22.949	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.977	1.005	23.279	-0.078	-0.078	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.001	0.005	18.411	-0.017	-0.017	0.000	0.000	0.000	0.000
74	B	74	VAL	0	-0.002	0.003	21.343	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	75	GLU	-1	-0.839	-0.923	23.983	0.016	0.016	0.000	0.000	0.000	0.000
76	B	76	LYS	1	0.890	0.953	18.767	-0.028	-0.028	0.000	0.000	0.000	0.000
77	B	77	ILE	0	-0.031	-0.012	19.922	-0.017	-0.017	0.000	0.000	0.000	0.000
78	B	78	LEU	0	0.012	0.007	22.518	-0.012	-0.012	0.000	0.000	0.000	0.000
79	B	79	THR	0	-0.042	-0.015	25.068	-0.010	-0.010	0.000	0.000	0.000	0.000
80	B	80	GLN	0	-0.046	-0.022	20.872	-0.023	-0.023	0.000	0.000	0.000	0.000
81	B	81	SER	0	0.030	-0.005	20.997	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	SER	0	-0.049	-0.039	20.258	0.006	0.006	0.000	0.000	0.000	0.000
83	B	83	PHE	0	-0.052	-0.040	15.150	-0.019	-0.019	0.000	0.000	0.000	0.000
84	B	84	GLU	-1	-0.796	-0.858	15.178	-0.104	-0.104	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.090	-0.039	12.477	-0.011	-0.011	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.006	0.012	14.184	-0.013	-0.013	0.000	0.000	0.000	0.000
87	B	87	HIS	0	0.071	0.030	9.222	0.014	0.014	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.004	-0.017	7.681	-0.042	-0.042	0.000	0.000	0.000	0.000
89	B	89	SER	0	0.017	-0.028	11.029	-0.019	-0.019	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.005	0.003	12.513	-0.048	-0.048	0.000	0.000	0.000	0.000
91	B	91	LEU	0	-0.054	-0.034	14.262	-0.046	-0.046	0.000	0.000	0.000	0.000
92	B	92	HIS	0	0.041	0.031	13.111	0.082	0.082	0.000	0.000	0.000	0.000
93	B	93	LYS	1	0.905	0.958	12.938	-0.366	-0.366	0.000	0.000	0.000	0.000
94	B	94	CYS	0	-0.036	-0.036	17.577	-0.023	-0.023	0.000	0.000	0.000	0.000
95	B	95	TYR	0	-0.047	-0.014	19.382	-0.029	-0.029	0.000	0.000	0.000	0.000
96	B	96	ASP	-1	-0.854	-0.937	22.792	0.134	0.134	0.000	0.000	0.000	0.000
97	B	97	TYR	0	-0.007	-0.062	18.877	0.017	0.017	0.000	0.000	0.000	0.000
98	B	98	ASP	-1	-0.801	-0.871	25.121	0.150	0.150	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.014	0.015	28.333	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	100	ILE	0	-0.096	-0.045	23.926	-0.005	-0.005	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.068	0.022	27.993	0.005	0.005	0.000	0.000	0.000	0.000
102	B	102	TRP	0	-0.092	-0.065	21.610	0.006	0.006	0.000	0.000	0.000	0.000
103	B	103	LEU	0	-0.021	-0.016	22.350	0.014	0.014	0.000	0.000	0.000	0.000
104	B	104	GLN	0	0.055	0.024	26.153	0.015	0.015	0.000	0.000	0.000	0.000
105	B	105	ASN	0	-0.022	0.002	27.966	0.006	0.006	0.000	0.000	0.000	0.000
106	B	106	VAL	0	-0.033	-0.009	22.415	0.007	0.007	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.822	-0.911	23.565	0.196	0.196	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.059	0.010	22.744	0.032	0.032	0.000	0.000	0.000	0.000
109	B	109	ASN	0	0.013	0.004	19.522	0.049	0.049	0.000	0.000	0.000	0.000
110	B	110	LEU	0	0.025	-0.004	18.222	0.069	0.069	0.000	0.000	0.000	0.000
111	B	111	ARG	1	0.850	0.936	18.893	-0.157	-0.157	0.000	0.000	0.000	0.000
112	B	112	PRO	0	-0.008	-0.005	16.064	0.021	0.021	0.000	0.000	0.000	0.000
113	B	113	LYS	1	0.946	0.976	13.691	-0.531	-0.531	0.000	0.000	0.000	0.000
114	B	114	LEU	0	0.041	0.031	15.298	0.027	0.027	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.043	0.036	18.210	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	116	LEU	0	0.002	0.014	10.913	-0.027	-0.027	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.892	0.945	15.181	-0.372	-0.372	0.000	0.000	0.000	0.000
118	B	118	HIS	0	0.024	-0.007	16.023	-0.059	-0.059	0.000	0.000	0.000	0.000
119	B	119	ASN	0	0.012	0.005	17.850	-0.059	-0.059	0.000	0.000	0.000	0.000
120	B	120	LEU	0	0.001	0.009	12.326	-0.044	-0.044	0.000	0.000	0.000	0.000
121	B	121	PHE	0	0.029	0.033	16.856	-0.041	-0.041	0.000	0.000	0.000	0.000
122	B	122	LEU	0	0.058	0.029	19.569	-0.030	-0.030	0.000	0.000	0.000	0.000
123	B	123	LEU	0	-0.017	-0.013	17.196	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	124	ASP	-1	-0.829	-0.900	16.258	0.184	0.184	0.000	0.000	0.000	0.000
125	B	125	ASN	0	-0.061	-0.043	19.816	-0.031	-0.031	0.000	0.000	0.000	0.000
126	B	126	ILE	0	0.004	-0.006	23.037	-0.013	-0.013	0.000	0.000	0.000	0.000
127	B	127	VAL	0	0.010	0.011	22.927	-0.015	-0.015	0.000	0.000	0.000	0.000
128	B	128	LYS	1	0.805	0.908	16.732	-0.104	-0.104	0.000	0.000	0.000	0.000
129	B	129	PRO	0	-0.043	-0.024	23.020	-0.015	-0.015	0.000	0.000	0.000	0.000
130	B	130	ILE	0	0.001	0.008	25.970	-0.009	-0.009	0.000	0.000	0.000	0.000
131	B	131	ILE	0	0.019	0.020	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
132	B	132	ALA	0	-0.007	-0.008	25.899	-0.007	-0.007	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.051	-0.010	27.972	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	134	TYR	0	0.065	0.026	31.156	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	135	TYR	0	-0.009	-0.006	30.075	-0.006	-0.006	0.000	0.000	0.000	0.000
136	B	136	LYS	1	0.871	0.952	29.279	0.013	0.013	0.000	0.000	0.000	0.000
137	B	137	PRO	0	-0.038	-0.011	25.237	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	138	ILE	0	0.016	0.002	27.653	-0.003	-0.003	0.000	0.000	0.000	0.000
139	B	139	LYS	1	0.874	0.927	21.372	0.074	0.074	0.000	0.000	0.000	0.000
140	B	140	THR	0	0.006	-0.030	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	LEU	0	-0.005	0.000	26.701	0.001	0.001	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.033	0.050	28.485	-0.012	-0.012	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.016	0.015	25.713	0.002	0.002	0.000	0.000	0.000	0.000
144	B	144	HIS	0	-0.019	-0.017	20.727	0.003	0.003	0.000	0.000	0.000	0.000
145	B	145	GLU	-1	-0.734	-0.841	23.680	-0.043	-0.043	0.000	0.000	0.000	0.000
146	B	146	ILE	0	-0.069	-0.040	22.166	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	147	LYS	1	0.907	0.953	26.667	0.037	0.037	0.000	0.000	0.000	0.000
148	B	148	PHE	0	-0.011	-0.011	24.665	0.001	0.001	0.000	0.000	0.000	0.000
149	B	149	ILE	0	0.022	0.016	30.486	0.001	0.001	0.000	0.000	0.000	0.000
150	B	150	ARG	1	0.888	0.944	33.246	-0.014	-0.014	0.000	0.000	0.000	0.000
151	B	151	LYS	1	0.885	0.930	30.985	-0.028	-0.028	0.000	0.000	0.000	0.000
152	B	152	GLU	-1	-0.757	-0.864	35.215	0.015	0.015	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.857	-0.940	38.460	0.001	0.001	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.042	-0.042	33.412	-0.002	-0.002	0.000	0.000	0.000	0.000
155	B	155	ILE	0	0.045	0.020	35.658	-0.002	-0.002	0.000	0.000	0.000	0.000
156	B	156	SER	0	0.004	0.021	38.777	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.000	-0.011	37.784	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.868	-0.933	35.564	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	159	SER	0	0.011	-0.012	39.489	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	LYS	1	0.978	1.004	42.688	0.008	0.008	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.019	-0.007	40.381	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	162	PHE	0	0.019	0.012	41.259	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.019	-0.008	43.002	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.920	0.966	45.634	0.014	0.014	0.000	0.000	0.000	0.000
165	B	165	LEU	0	-0.003	-0.003	40.902	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	166	LYS	1	0.949	0.992	45.407	0.003	0.003	0.000	0.000	0.000	0.000
167	B	167	LYS	1	0.969	0.993	47.681	0.009	0.009	0.000	0.000	0.000	0.000
168	B	168	MET	0	-0.058	-0.033	48.456	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	LYS	1	0.997	1.003	49.060	0.010	0.010	0.000	0.000	0.000	0.000
170	B	170	TYR	0	0.017	0.035	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.021	-0.018	40.612	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	VAL	0	-0.007	-0.016	44.779	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	GLU	-1	-0.752	-0.837	44.797	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	VAL	0	-0.013	-0.017	43.972	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	GLN	0	-0.024	-0.003	46.626	0.001	0.001	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.886	-0.937	46.483	0.005	0.005	0.000	0.000	0.000	0.000
177	B	177	GLU	-1	-0.930	-0.974	42.955	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	178	VAL	0	0.037	0.030	39.221	0.001	0.001	0.000	0.000	0.000	0.000
179	B	179	LYS	1	0.910	0.954	37.930	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	PRO	0	-0.017	-0.008	34.140	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	181	ARG	1	0.883	0.942	32.574	0.017	0.017	0.000	0.000	0.000	0.000
182	B	182	GLY	0	0.067	0.040	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	183	VAL	0	-0.048	-0.017	29.804	0.003	0.003	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.031	0.011	32.094	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	185	ASN	0	-0.042	-0.037	29.310	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	ILE	0	0.058	0.041	33.312	-0.004	-0.004	0.000	0.000	0.000	0.000
187	B	187	ILE	0	-0.045	-0.022	30.281	0.001	0.001	0.000	0.000	0.000	0.000
188	B	188	PRO	0	0.007	-0.004	33.458	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	189	LYS	1	0.937	0.981	34.653	0.040	0.040	0.000	0.000	0.000	0.000
190	B	190	GLN	0	-0.029	-0.043	36.428	0.002	0.002	0.000	0.000	0.000	0.000
191	B	191	ASP	-1	-0.887	-0.918	38.589	-0.026	-0.026	0.000	0.000	0.000	0.000
192	B	192	ASN	0	0.039	0.021	40.218	0.003	0.003	0.000	0.000	0.000	0.000
193	B	193	PHE	0	-0.043	-0.032	38.146	0.001	0.001	0.000	0.000	0.000	0.000
194	B	194	ARG	1	0.914	0.952	29.907	0.050	0.050	0.000	0.000	0.000	0.000
195	B	195	ALA	0	0.006	0.020	35.375	0.001	0.001	0.000	0.000	0.000	0.000
196	B	196	ILE	0	-0.022	-0.005	29.344	-0.003	-0.003	0.000	0.000	0.000	0.000
197	B	197	VAL	0	0.034	0.016	31.542	0.005	0.005	0.000	0.000	0.000	0.000
198	B	198	SER	0	-0.109	-0.044	26.798	-0.007	-0.007	0.000	0.000	0.000	0.000
199	B	199	ILE	0	0.043	0.014	23.802	0.005	0.005	0.000	0.000	0.000	0.000
200	B	200	PHE	0	0.045	0.043	26.693	0.002	0.002	0.000	0.000	0.000	0.000
201	B	201	PRO	0	-0.053	-0.036	21.474	0.003	0.003	0.000	0.000	0.000	0.000
202	B	202	ASP	-1	-0.769	-0.870	23.581	-0.023	-0.023	0.000	0.000	0.000	0.000
203	B	203	SER	0	-0.114	-0.076	25.115	-0.009	-0.009	0.000	0.000	0.000	0.000
204	B	204	ALA	0	0.042	0.035	27.953	0.005	0.005	0.000	0.000	0.000	0.000
205	B	205	ARG	1	0.968	0.967	22.617	0.035	0.035	0.000	0.000	0.000	0.000
206	B	206	LYS	1	0.947	0.965	19.465	0.075	0.075	0.000	0.000	0.000	0.000
207	B	207	PRO	0	0.015	-0.006	24.445	-0.004	-0.004	0.000	0.000	0.000	0.000
208	B	208	PHE	0	0.050	0.049	26.751	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	209	PHE	0	0.075	0.004	28.460	0.001	0.001	0.000	0.000	0.000	0.000
210	B	210	LYS	1	0.936	0.977	21.922	0.130	0.130	0.000	0.000	0.000	0.000
211	B	211	LEU	0	0.003	-0.011	27.889	-0.004	-0.004	0.000	0.000	0.000	0.000
212	B	212	LEU	0	0.032	0.032	30.206	0.001	0.001	0.000	0.000	0.000	0.000
213	B	213	THR	0	0.057	0.001	29.144	0.001	0.001	0.000	0.000	0.000	0.000
214	B	214	SER	0	-0.041	-0.028	29.533	0.001	0.001	0.000	0.000	0.000	0.000
215	B	215	LYS	1	0.961	0.982	31.584	0.065	0.065	0.000	0.000	0.000	0.000
216	B	216	ILE	0	0.064	0.037	34.820	0.003	0.003	0.000	0.000	0.000	0.000
217	B	217	TYR	0	-0.093	-0.074	30.976	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	LYS	1	0.824	0.907	35.353	0.073	0.073	0.000	0.000	0.000	0.000
219	B	219	VAL	0	0.062	0.034	37.641	0.002	0.002	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.065	-0.045	36.866	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	GLU	-1	-0.880	-0.924	37.593	-0.068	-0.068	0.000	0.000	0.000	0.000
222	B	222	GLU	-1	-0.911	-0.947	40.769	-0.047	-0.047	0.000	0.000	0.000	0.000
223	B	223	LYS	1	0.907	0.965	42.855	0.043	0.043	0.000	0.000	0.000	0.000
224	B	224	TYR	0	-0.052	-0.037	43.363	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	LYS	1	0.928	0.964	44.511	0.043	0.043	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.025	0.011	41.397	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	SER	0	-0.014	-0.007	39.360	0.002	0.002	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.095	0.062	41.058	0.002	0.002	0.000	0.000	0.000	0.000
229	B	229	SER	0	-0.047	-0.038	37.698	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	LEU	0	0.067	0.039	38.464	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	TYR	0	-0.027	-0.026	39.066	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	THR	0	0.031	0.006	40.975	0.000	0.000	0.000	0.000	0.000	0.000
233	B	233	CYS	0	0.026	0.028	43.280	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	TRP	0	0.027	-0.003	43.968	0.002	0.002	0.000	0.000	0.000	0.000
235	B	235	SER	0	-0.057	-0.032	44.598	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	GLU	-1	-0.920	-0.964	46.497	-0.051	-0.051	0.000	0.000	0.000	0.000
237	B	237	PHE	0	0.007	0.007	48.817	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	THR	0	-0.013	-0.024	48.502	0.002	0.002	0.000	0.000	0.000	0.000
239	B	239	GLN	0	-0.049	-0.021	48.840	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	240	LYS	1	0.898	0.959	52.654	0.040	0.040	0.000	0.000	0.000	0.000
241	B	241	THR	0	-0.027	-0.002	54.079	0.002	0.002	0.000	0.000	0.000	0.000
242	B	242	GLN	0	0.030	0.019	55.711	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	243	GLY	0	0.036	0.026	58.378	0.000	0.000	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.013	-0.015	56.171	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	245	ILE	0	-0.016	0.003	51.785	0.000	0.000	0.000	0.000	0.000	0.000
246	B	246	TYR	0	0.024	0.019	54.711	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	GLY	0	0.051	0.000	51.191	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ILE	0	-0.037	-0.005	50.024	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	LYS	1	0.814	0.911	41.424	0.046	0.046	0.000	0.000	0.000	0.000
250	B	250	VAL	0	0.022	-0.007	46.084	0.002	0.002	0.000	0.000	0.000	0.000
251	B	251	ASP	-1	-0.888	-0.938	41.724	-0.044	-0.044	0.000	0.000	0.000	0.000
252	B	252	ILE	0	0.027	0.008	42.687	0.003	0.003	0.000	0.000	0.000	0.000
253	B	253	ARG	1	0.795	0.891	42.460	0.026	0.026	0.000	0.000	0.000	0.000
254	B	254	ASP	-1	-0.869	-0.949	40.661	-0.035	-0.035	0.000	0.000	0.000	0.000
255	B	255	ALA	0	0.045	0.038	39.134	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	TYR	0	0.029	-0.013	33.735	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.034	0.024	39.230	0.001	0.001	0.000	0.000	0.000	0.000
258	B	258	ASN	0	-0.050	-0.035	41.823	0.003	0.003	0.000	0.000	0.000	0.000
259	B	259	VAL	0	0.029	0.035	41.380	0.001	0.001	0.000	0.000	0.000	0.000
260	B	260	LYS	1	0.883	0.932	44.560	0.029	0.029	0.000	0.000	0.000	0.000
261	B	261	ILE	0	0.059	0.023	44.713	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	PRO	0	0.041	0.018	46.709	-0.001	-0.001	0.000	0.000	0.000	0.000
263	B	263	VAL	0	0.028	0.008	48.807	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	LEU	0	0.032	0.019	41.225	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.042	-0.019	45.440	-0.001	-0.001	0.000	0.000	0.000	0.000
266	B	266	LYS	1	0.960	0.978	46.736	0.022	0.022	0.000	0.000	0.000	0.000
267	B	267	LEU	0	-0.015	0.029	44.857	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	ILE	0	-0.005	-0.016	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	GLN	0	0.022	0.012	44.520	0.000	0.000	0.000	0.000	0.000	0.000
270	B	270	SER	0	0.003	-0.007	47.076	0.001	0.001	0.000	0.000	0.000	0.000
271	B	271	ILE	0	-0.080	-0.019	42.394	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	PRO	0	0.026	-0.004	44.954	0.001	0.001	0.000	0.000	0.000	0.000
273	B	273	THR	0	0.030	0.010	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
274	B	274	HIS	0	0.052	0.017	44.420	0.002	0.002	0.000	0.000	0.000	0.000
275	B	275	LEU	0	-0.080	-0.035	40.842	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	LEU	0	-0.075	-0.049	37.010	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	ASP	-1	-0.718	-0.860	40.398	-0.036	-0.036	0.000	0.000	0.000	0.000
278	B	278	SER	0	0.010	0.012	43.046	0.002	0.002	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.761	-0.856	39.830	-0.036	-0.036	0.000	0.000	0.000	0.000
280	B	280	LYS	1	0.728	0.838	37.019	0.043	0.043	0.000	0.000	0.000	0.000
281	B	281	LYS	1	0.873	0.946	41.567	0.030	0.030	0.000	0.000	0.000	0.000
282	B	282	ASN	0	0.039	-0.006	43.747	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	PHE	0	-0.044	-0.014	38.265	0.000	0.000	0.000	0.000	0.000	0.000
284	B	284	ILE	0	-0.027	-0.001	38.072	-0.002	-0.002	0.000	0.000	0.000	0.000
285	B	285	VAL	0	0.035	0.012	40.123	0.000	0.000	0.000	0.000	0.000	0.000
286	B	286	ASP	-1	-0.835	-0.910	40.811	-0.025	-0.025	0.000	0.000	0.000	0.000
287	B	287	HIS	1	0.783	0.893	34.198	0.036	0.036	0.000	0.000	0.000	0.000
288	B	288	ILE	0	-0.031	-0.015	39.398	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	289	SER	0	0.025	0.011	41.748	0.001	0.001	0.000	0.000	0.000	0.000
290	B	290	ASN	0	-0.038	-0.014	42.241	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	GLN	0	-0.004	0.009	38.130	-0.001	-0.001	0.000	0.000	0.000	0.000
292	B	292	PHE	0	-0.015	-0.004	35.394	0.002	0.002	0.000	0.000	0.000	0.000
293	B	293	VAL	0	0.031	0.019	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	294	ALA	0	0.048	0.043	35.294	0.002	0.002	0.000	0.000	0.000	0.000
295	B	295	PHE	0	-0.021	-0.030	35.665	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	296	ARG	1	0.768	0.864	36.344	0.001	0.001	0.000	0.000	0.000	0.000
297	B	297	ARG	1	0.940	0.956	36.775	-0.017	-0.017	0.000	0.000	0.000	0.000
298	B	298	LYS	1	0.919	0.956	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
299	B	299	ILE	0	0.067	0.028	38.727	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	300	TYR	0	-0.102	-0.079	40.445	0.001	0.001	0.000	0.000	0.000	0.000
301	B	301	LYS	1	0.932	0.961	41.134	0.013	0.013	0.000	0.000	0.000	0.000
302	B	302	TRP	0	-0.070	-0.043	40.000	0.002	0.002	0.000	0.000	0.000	0.000
303	B	303	ASN	0	0.014	-0.016	41.957	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	304	HIS	0	-0.040	-0.004	42.117	0.001	0.001	0.000	0.000	0.000	0.000
305	B	305	GLY	0	0.062	0.039	42.220	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	306	LEU	0	-0.035	-0.007	37.855	0.001	0.001	0.000	0.000	0.000	0.000
307	B	307	LEU	0	0.043	0.020	35.089	0.000	0.000	0.000	0.000	0.000	0.000
308	B	308	GLN	0	0.005	0.017	33.139	-0.004	-0.004	0.000	0.000	0.000	0.000
309	B	309	GLY	0	0.006	-0.011	29.801	0.003	0.003	0.000	0.000	0.000	0.000
310	B	310	ASP	-1	-0.805	-0.898	29.493	-0.049	-0.049	0.000	0.000	0.000	0.000
311	B	311	PRO	0	-0.077	-0.041	27.810	-0.004	-0.004	0.000	0.000	0.000	0.000
312	B	312	LEU	0	0.025	0.016	29.671	-0.005	-0.005	0.000	0.000	0.000	0.000
313	B	313	SER	0	-0.016	-0.027	32.933	0.001	0.001	0.000	0.000	0.000	0.000
314	B	314	GLY	0	-0.035	-0.020	32.192	0.001	0.001	0.000	0.000	0.000	0.000
315	B	315	CYS	0	-0.003	0.023	32.839	0.002	0.002	0.000	0.000	0.000	0.000
316	B	316	LEU	0	0.052	0.017	34.529	0.002	0.002	0.000	0.000	0.000	0.000
317	B	317	CYS	0	-0.038	-0.004	36.858	0.004	0.004	0.000	0.000	0.000	0.000
318	B	318	GLU	-1	-0.816	-0.900	33.976	-0.073	-0.073	0.000	0.000	0.000	0.000
319	B	319	LEU	0	0.016	0.019	38.470	0.002	0.002	0.000	0.000	0.000	0.000
320	B	320	TYR	0	0.043	0.010	40.744	0.003	0.003	0.000	0.000	0.000	0.000
321	B	321	MET	0	-0.037	-0.022	40.822	0.003	0.003	0.000	0.000	0.000	0.000
322	B	322	ALA	0	-0.013	0.002	41.794	0.001	0.001	0.000	0.000	0.000	0.000
323	B	323	PHE	0	-0.002	-0.004	43.651	0.001	0.001	0.000	0.000	0.000	0.000
324	B	324	MET	0	0.016	0.008	46.444	0.002	0.002	0.000	0.000	0.000	0.000
325	B	325	ASP	-1	-0.776	-0.847	45.473	-0.045	-0.045	0.000	0.000	0.000	0.000
326	B	326	ARG	1	0.939	0.948	47.535	0.039	0.039	0.000	0.000	0.000	0.000
327	B	327	LEU	0	-0.046	0.006	49.261	0.001	0.001	0.000	0.000	0.000	0.000
328	B	328	TYR	0	0.010	-0.007	50.777	0.002	0.002	0.000	0.000	0.000	0.000
329	B	329	PHE	0	0.016	-0.015	49.023	0.001	0.001	0.000	0.000	0.000	0.000
330	B	330	SER	0	-0.049	0.003	50.044	-0.001	-0.001	0.000	0.000	0.000	0.000
331	B	331	ASN	0	-0.032	-0.014	51.053	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	332	LEU	0	0.038	0.020	52.288	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	333	ASP	-1	-0.795	-0.891	55.576	-0.033	-0.033	0.000	0.000	0.000	0.000
334	B	334	LYS	1	1.004	0.995	54.269	0.034	0.034	0.000	0.000	0.000	0.000
335	B	335	ASP	-1	-0.853	-0.916	53.987	-0.037	-0.037	0.000	0.000	0.000	0.000
336	B	336	ALA	0	-0.087	-0.028	53.529	0.000	0.000	0.000	0.000	0.000	0.000
337	B	337	PHE	0	-0.058	-0.027	44.302	-0.003	-0.003	0.000	0.000	0.000	0.000
338	B	338	ILE	0	0.027	0.007	47.642	0.001	0.001	0.000	0.000	0.000	0.000
339	B	339	HIS	0	-0.015	0.008	39.275	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	340	ARG	1	0.873	0.930	40.976	0.054	0.054	0.000	0.000	0.000	0.000
341	B	341	THR	0	-0.037	-0.024	36.911	-0.003	-0.003	0.000	0.000	0.000	0.000
342	B	342	VAL	0	-0.018	-0.012	35.400	0.001	0.001	0.000	0.000	0.000	0.000
343	B	343	ASP	-1	-0.917	-0.971	36.700	-0.054	-0.054	0.000	0.000	0.000	0.000
344	B	344	ASP	-1	-0.901	-0.924	39.236	-0.051	-0.051	0.000	0.000	0.000	0.000
345	B	345	TYR	0	0.008	-0.033	41.829	-0.001	-0.001	0.000	0.000	0.000	0.000
346	B	346	PHE	0	-0.073	-0.041	43.817	0.001	0.001	0.000	0.000	0.000	0.000
347	B	347	PHE	0	0.047	0.025	45.964	-0.001	-0.001	0.000	0.000	0.000	0.000
348	B	348	CYS	0	-0.019	-0.002	48.829	0.001	0.001	0.000	0.000	0.000	0.000
349	B	349	SER	0	0.020	0.013	51.740	0.000	0.000	0.000	0.000	0.000	0.000
350	B	350	PRO	0	0.054	0.028	55.286	0.000	0.000	0.000	0.000	0.000	0.000
351	B	351	HIS	0	0.030	0.025	57.968	0.002	0.002	0.000	0.000	0.000	0.000
352	B	352	PRO	0	0.056	0.013	58.877	-0.001	-0.001	0.000	0.000	0.000	0.000
353	B	353	HIS	0	0.013	-0.013	59.131	-0.001	-0.001	0.000	0.000	0.000	0.000
354	B	354	LYS	1	0.907	0.956	57.679	0.030	0.030	0.000	0.000	0.000	0.000
355	B	355	VAL	0	-0.053	-0.021	53.589	-0.001	-0.001	0.000	0.000	0.000	0.000
356	B	356	TYR	0	0.005	-0.022	55.518	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	357	ASP	-1	-0.806	-0.903	57.493	-0.026	-0.026	0.000	0.000	0.000	0.000
358	B	358	PHE	0	-0.030	-0.006	48.731	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	359	GLU	-1	-0.844	-0.931	53.113	-0.028	-0.028	0.000	0.000	0.000	0.000
360	B	360	LEU	0	-0.006	-0.014	54.191	0.000	0.000	0.000	0.000	0.000	0.000
361	B	361	LEU	0	0.027	0.030	53.836	0.000	0.000	0.000	0.000	0.000	0.000
362	B	362	ILE	0	-0.056	-0.033	47.625	0.000	0.000	0.000	0.000	0.000	0.000
363	B	363	LYS	1	0.800	0.895	51.169	0.027	0.027	0.000	0.000	0.000	0.000
364	B	364	GLY	0	0.005	0.024	53.105	0.001	0.001	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.047	-0.002	49.563	0.000	0.000	0.000	0.000	0.000	0.000
366	B	366	TYR	0	-0.026	-0.036	45.933	0.000	0.000	0.000	0.000	0.000	0.000
367	B	367	GLN	0	0.044	0.034	47.641	0.001	0.001	0.000	0.000	0.000	0.000
368	B	368	VAL	0	0.069	0.029	46.945	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	369	ASN	0	-0.059	-0.036	43.462	0.004	0.004	0.000	0.000	0.000	0.000
370	B	370	PRO	0	0.034	0.013	47.385	-0.001	-0.001	0.000	0.000	0.000	0.000
371	B	371	THR	0	0.011	0.015	46.296	0.000	0.000	0.000	0.000	0.000	0.000
372	B	372	LYN	0	-0.057	-0.033	40.897	-0.002	-0.002	0.000	0.000	0.000	0.000
373	B	373	THR	0	-0.022	0.008	45.424	-0.002	-0.002	0.000	0.000	0.000	0.000
374	B	374	ARG	1	0.821	0.908	45.898	0.035	0.035	0.000	0.000	0.000	0.000
375	B	375	THR	0	0.044	0.000	48.651	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	376	ASN	0	0.054	0.032	51.647	0.001	0.001	0.000	0.000	0.000	0.000
377	B	377	LEU	0	0.013	0.024	54.242	0.001	0.001	0.000	0.000	0.000	0.000
378	B	378	PRO	0	0.019	-0.002	57.287	0.000	0.000	0.000	0.000	0.000	0.000
379	B	379	THR	0	0.014	0.045	59.433	0.001	0.001	0.000	0.000	0.000	0.000
380	B	380	HIS	0	-0.044	-0.025	54.361	0.001	0.001	0.000	0.000	0.000	0.000
381	B	381	ARG	1	0.991	0.988	57.037	0.019	0.019	0.000	0.000	0.000	0.000
382	B	382	HIS	0	-0.020	-0.014	53.554	0.000	0.000	0.000	0.000	0.000	0.000
383	B	383	PRO	0	-0.013	0.033	53.339	-0.002	-0.002	0.000	0.000	0.000	0.000
384	B	384	GLN	0	-0.069	-0.079	46.607	0.001	0.001	0.000	0.000	0.000	0.000
385	B	385	ASP	-1	-0.774	-0.868	51.213	-0.034	-0.034	0.000	0.000	0.000	0.000
386	B	386	GLU	-1	-0.951	-0.958	45.964	-0.046	-0.046	0.000	0.000	0.000	0.000
387	B	387	ILE	0	0.027	0.012	44.983	0.001	0.001	0.000	0.000	0.000	0.000
388	B	388	PRO	0	-0.083	-0.029	40.690	-0.003	-0.003	0.000	0.000	0.000	0.000
389	B	389	TYR	0	0.096	-0.002	40.322	0.001	0.001	0.000	0.000	0.000	0.000
390	B	390	CYS	0	-0.005	0.010	36.233	-0.003	-0.003	0.000	0.000	0.000	0.000
391	B	391	GLY	0	-0.056	-0.032	34.483	-0.004	-0.004	0.000	0.000	0.000	0.000
392	B	392	LYS	1	0.800	0.886	33.838	0.083	0.083	0.000	0.000	0.000	0.000
393	B	393	ILE	0	-0.028	-0.024	38.364	0.002	0.002	0.000	0.000	0.000	0.000
394	B	394	PHE	0	0.027	0.012	40.687	-0.002	-0.002	0.000	0.000	0.000	0.000
395	B	395	ASN	0	0.010	0.010	44.736	0.003	0.003	0.000	0.000	0.000	0.000
396	B	396	LEU	0	0.006	0.002	47.996	-0.001	-0.001	0.000	0.000	0.000	0.000
397	B	397	THR	0	0.073	0.048	50.830	0.001	0.001	0.000	0.000	0.000	0.000
398	B	398	THR	0	-0.026	-0.040	49.806	-0.001	-0.001	0.000	0.000	0.000	0.000
399	B	399	ARG	1	0.836	0.911	49.050	0.037	0.037	0.000	0.000	0.000	0.000
400	B	400	GLN	0	-0.020	0.023	45.821	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	401	VAL	0	-0.003	0.004	40.441	0.000	0.000	0.000	0.000	0.000	0.000
402	B	402	ARG	1	0.851	0.906	39.442	0.055	0.055	0.000	0.000	0.000	0.000
403	B	403	THR	0	-0.045	-0.037	33.700	-0.001	-0.001	0.000	0.000	0.000	0.000
404	B	404	LEU	0	-0.028	0.002	36.580	0.003	0.003	0.000	0.000	0.000	0.000
405	B	405	TYR	0	0.038	-0.010	32.139	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	406	LYS	1	0.955	0.974	32.849	0.067	0.067	0.000	0.000	0.000	0.000
407	B	407	LEU	0	-0.037	-0.033	31.506	-0.005	-0.005	0.000	0.000	0.000	0.000
408	B	408	PRO	0	0.031	0.033	33.979	0.002	0.002	0.000	0.000	0.000	0.000
409	B	409	PRO	0	0.115	0.051	36.475	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	410	ASN	0	-0.003	-0.012	36.629	0.001	0.001	0.000	0.000	0.000	0.000
411	B	411	TYR	0	-0.013	-0.011	28.200	-0.003	-0.003	0.000	0.000	0.000	0.000
412	B	412	GLU	-1	-0.783	-0.876	28.921	-0.029	-0.029	0.000	0.000	0.000	0.000
413	B	413	ILE	0	0.016	0.009	28.704	-0.007	-0.007	0.000	0.000	0.000	0.000
414	B	414	ARG	1	0.813	0.884	24.118	0.035	0.035	0.000	0.000	0.000	0.000
415	B	415	HIS	0	0.021	0.040	23.836	-0.022	-0.022	0.000	0.000	0.000	0.000
416	B	416	LYS	1	0.840	0.936	24.452	0.074	0.074	0.000	0.000	0.000	0.000
417	B	417	PHE	0	-0.010	0.004	21.827	-0.015	-0.015	0.000	0.000	0.000	0.000
418	B	418	LYS	1	0.885	0.955	13.897	0.314	0.314	0.000	0.000	0.000	0.000
419	B	419	LEU	0	0.004	-0.003	17.126	-0.033	-0.033	0.000	0.000	0.000	0.000
420	B	420	TRP	0	0.034	0.040	12.351	-0.045	-0.045	0.000	0.000	0.000	0.000
421	B	421	ASN	0	0.013	-0.019	10.232	0.033	0.033	0.000	0.000	0.000	0.000
422	B	422	PHE	0	0.044	0.006	7.700	-0.197	-0.197	0.000	0.000	0.000	0.000
423	B	423	ASN	0	0.031	0.019	6.142	-0.143	-0.143	0.000	0.000	0.000	0.000
424	B	424	ASN	0	-0.023	-0.001	5.533	-0.342	-0.342	0.000	0.000	0.000	0.000
425	B	425	GLN	0	0.045	0.027	5.263	0.418	0.418	0.000	0.000	0.000	0.000
426	B	426	ILE	0	-0.025	-0.009	6.328	-0.237	-0.237	0.000	0.000	0.000	0.000
427	B	427	SER	0	0.047	0.002	6.494	0.012	0.012	0.000	0.000	0.000	0.000
428	B	428	ASP	-1	-0.845	-0.897	7.922	0.321	0.321	0.000	0.000	0.000	0.000
429	B	429	ASP	-1	-0.770	-0.850	10.203	0.051	0.051	0.000	0.000	0.000	0.000
430	B	430	ASN	0	0.017	0.005	10.917	-0.020	-0.020	0.000	0.000	0.000	0.000
431	B	431	PRO	0	0.022	-0.002	12.895	-0.067	-0.067	0.000	0.000	0.000	0.000
432	B	432	ALA	0	0.047	0.021	15.624	-0.018	-0.018	0.000	0.000	0.000	0.000
433	B	433	ARG	1	0.983	0.999	8.048	0.920	0.920	0.000	0.000	0.000	0.000
434	B	434	PHE	0	-0.034	-0.016	13.834	-0.017	-0.017	0.000	0.000	0.000	0.000
435	B	435	LEU	0	0.017	0.002	15.285	-0.001	-0.001	0.000	0.000	0.000	0.000
436	B	436	GLN	0	0.016	0.003	17.710	0.015	0.015	0.000	0.000	0.000	0.000
437	B	437	LYS	1	0.849	0.925	13.012	0.426	0.426	0.000	0.000	0.000	0.000
438	B	438	ALA	0	-0.057	-0.036	16.854	0.006	0.006	0.000	0.000	0.000	0.000
439	B	439	MET	0	-0.016	0.007	19.283	0.025	0.025	0.000	0.000	0.000	0.000
440	B	440	ASP	-1	-0.808	-0.871	17.281	-0.329	-0.329	0.000	0.000	0.000	0.000
441	B	441	PHE	0	-0.022	-0.018	20.850	0.011	0.011	0.000	0.000	0.000	0.000
442	B	442	PRO	0	0.005	-0.011	19.321	0.012	0.012	0.000	0.000	0.000	0.000
443	B	443	PHE	0	-0.013	-0.005	21.554	0.007	0.007	0.000	0.000	0.000	0.000
444	B	444	ILE	0	0.009	0.014	22.849	0.010	0.010	0.000	0.000	0.000	0.000
445	B	445	CYS	0	0.039	0.014	24.889	0.006	0.006	0.000	0.000	0.000	0.000
446	B	446	ASN	0	0.016	-0.008	26.833	0.007	0.007	0.000	0.000	0.000	0.000
447	B	447	SER	0	-0.007	0.001	29.793	0.007	0.007	0.000	0.000	0.000	0.000
448	B	448	PHE	0	-0.011	-0.008	29.852	0.004	0.004	0.000	0.000	0.000	0.000
449	B	449	THR	0	-0.035	-0.034	31.650	-0.004	-0.004	0.000	0.000	0.000	0.000
450	B	450	LYS	1	0.961	0.987	33.756	0.084	0.084	0.000	0.000	0.000	0.000
451	B	451	PHE	0	0.060	0.015	36.496	0.003	0.003	0.000	0.000	0.000	0.000
452	B	452	GLU	-1	-0.771	-0.818	35.082	-0.084	-0.084	0.000	0.000	0.000	0.000
453	B	453	PHE	0	0.006	-0.016	33.302	0.002	0.002	0.000	0.000	0.000	0.000
454	B	454	ASN	0	0.029	0.024	38.843	0.004	0.004	0.000	0.000	0.000	0.000
455	B	455	THR	0	-0.020	-0.010	41.665	0.001	0.001	0.000	0.000	0.000	0.000
456	B	456	VAL	0	0.020	0.019	44.752	0.002	0.002	0.000	0.000	0.000	0.000
457	B	457	PHE	0	0.101	0.054	42.239	0.001	0.001	0.000	0.000	0.000	0.000
458	B	458	ASN	0	-0.015	0.012	41.778	0.005	0.005	0.000	0.000	0.000	0.000
459	B	459	ASP	-1	-0.751	-0.864	45.793	-0.045	-0.045	0.000	0.000	0.000	0.000
460	B	460	GLN	0	0.053	-0.001	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
461	B	461	ARG	1	0.872	0.919	44.375	0.039	0.039	0.000	0.000	0.000	0.000
462	B	462	THR	0	-0.001	-0.018	42.856	0.000	0.000	0.000	0.000	0.000	0.000
463	B	463	VAL	0	-0.010	0.016	39.586	-0.003	-0.003	0.000	0.000	0.000	0.000
464	B	464	PHE	0	-0.021	-0.027	39.656	-0.004	-0.004	0.000	0.000	0.000	0.000
465	B	465	ALA	0	0.048	0.032	39.933	-0.002	-0.002	0.000	0.000	0.000	0.000
466	B	466	ASN	0	0.011	0.010	37.405	-0.001	-0.001	0.000	0.000	0.000	0.000
467	B	467	PHE	0	-0.033	-0.021	32.913	-0.005	-0.005	0.000	0.000	0.000	0.000
468	B	468	TYR	0	0.005	-0.020	35.089	-0.005	-0.005	0.000	0.000	0.000	0.000
469	B	469	ASP	-1	-0.704	-0.811	35.698	-0.062	-0.062	0.000	0.000	0.000	0.000
470	B	470	ALA	0	-0.004	-0.007	31.724	-0.003	-0.003	0.000	0.000	0.000	0.000
471	B	471	MET	0	0.000	-0.001	30.031	-0.011	-0.011	0.000	0.000	0.000	0.000
472	B	472	ILE	0	-0.012	0.011	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
473	B	473	CYS	0	-0.083	-0.031	29.137	0.000	0.000	0.000	0.000	0.000	0.000
474	B	474	VAL	0	-0.013	-0.009	26.480	-0.006	-0.006	0.000	0.000	0.000	0.000
475	B	475	ALA	0	0.045	0.034	27.052	-0.006	-0.006	0.000	0.000	0.000	0.000
476	B	476	TYR	0	0.010	-0.010	28.696	0.004	0.004	0.000	0.000	0.000	0.000
477	B	477	LYS	1	0.806	0.919	19.720	0.212	0.212	0.000	0.000	0.000	0.000
478	B	478	PHE	0	0.033	0.004	23.822	-0.007	-0.007	0.000	0.000	0.000	0.000
479	B	479	ASP	-1	-0.732	-0.814	24.512	-0.051	-0.051	0.000	0.000	0.000	0.000
480	B	480	ALA	0	-0.018	-0.008	23.774	0.007	0.007	0.000	0.000	0.000	0.000
481	B	481	ALA	0	-0.004	-0.021	20.017	0.003	0.003	0.000	0.000	0.000	0.000
482	B	482	MET	0	0.037	0.028	20.395	0.006	0.006	0.000	0.000	0.000	0.000
483	B	483	MET	0	-0.045	-0.020	22.671	0.020	0.020	0.000	0.000	0.000	0.000
484	B	484	ALA	0	-0.045	-0.017	17.686	0.018	0.018	0.000	0.000	0.000	0.000
485	B	485	LEU	0	0.006	0.005	17.099	0.017	0.017	0.000	0.000	0.000	0.000
486	B	486	ARG	1	0.986	0.992	18.762	0.032	0.032	0.000	0.000	0.000	0.000
487	B	487	THR	0	-0.069	-0.032	20.230	0.017	0.017	0.000	0.000	0.000	0.000
488	B	488	SER	0	-0.085	-0.062	13.980	0.023	0.023	0.000	0.000	0.000	0.000
489	B	489	PHE	0	0.000	0.009	12.261	0.022	0.022	0.000	0.000	0.000	0.000
490	B	490	LEU	0	-0.090	-0.018	15.374	0.024	0.024	0.000	0.000	0.000	0.000
491	B	491	VAL	0	0.029	0.012	18.042	0.008	0.008	0.000	0.000	0.000	0.000
492	B	492	ASN	0	-0.011	-0.008	19.890	0.000	0.000	0.000	0.000	0.000	0.000
493	B	493	ASP	-1	-0.752	-0.868	22.207	-0.024	-0.024	0.000	0.000	0.000	0.000
494	B	494	PHE	0	-0.074	-0.061	22.476	-0.013	-0.013	0.000	0.000	0.000	0.000
495	B	495	GLY	0	0.051	0.026	24.436	-0.009	-0.009	0.000	0.000	0.000	0.000
496	B	496	PHE	0	0.006	-0.004	19.563	-0.012	-0.012	0.000	0.000	0.000	0.000
497	B	497	ILE	0	-0.024	-0.004	22.225	-0.014	-0.014	0.000	0.000	0.000	0.000
498	B	498	TRP	0	0.069	0.027	24.751	-0.007	-0.007	0.000	0.000	0.000	0.000
499	B	499	LEU	0	0.104	0.051	25.799	-0.004	-0.004	0.000	0.000	0.000	0.000
500	B	500	VAL	0	0.027	0.023	21.531	-0.008	-0.008	0.000	0.000	0.000	0.000
501	B	501	LEU	0	-0.025	0.003	24.745	-0.008	-0.008	0.000	0.000	0.000	0.000
502	B	502	SER	0	0.018	-0.005	27.602	0.001	0.001	0.000	0.000	0.000	0.000
503	B	503	SER	0	-0.019	-0.017	25.663	0.000	0.000	0.000	0.000	0.000	0.000
504	B	504	THR	0	-0.039	-0.024	25.373	-0.011	-0.011	0.000	0.000	0.000	0.000
505	B	505	VAL	0	0.011	0.008	27.070	-0.002	-0.002	0.000	0.000	0.000	0.000
506	B	506	ARG	1	0.973	0.990	27.240	0.130	0.130	0.000	0.000	0.000	0.000
507	B	507	ALA	0	-0.017	-0.011	26.801	0.001	0.001	0.000	0.000	0.000	0.000
508	B	508	TYR	0	-0.041	-0.053	24.248	0.002	0.002	0.000	0.000	0.000	0.000
509	B	509	ALA	0	0.056	0.033	30.191	0.003	0.003	0.000	0.000	0.000	0.000
510	B	510	SER	0	-0.027	-0.008	30.951	0.003	0.003	0.000	0.000	0.000	0.000
511	B	511	ARG	1	0.889	0.947	24.294	0.170	0.170	0.000	0.000	0.000	0.000
512	B	512	ALA	0	0.025	0.018	31.682	0.002	0.002	0.000	0.000	0.000	0.000
513	B	513	PHE	0	0.003	0.004	34.734	0.003	0.003	0.000	0.000	0.000	0.000
514	B	514	LYS	1	0.967	0.987	31.748	0.115	0.115	0.000	0.000	0.000	0.000
515	B	515	LYS	1	0.898	0.962	30.650	0.121	0.121	0.000	0.000	0.000	0.000
516	B	516	ILE	0	-0.001	-0.003	35.918	0.003	0.003	0.000	0.000	0.000	0.000
517	B	517	VAL	0	-0.051	-0.019	39.130	0.004	0.004	0.000	0.000	0.000	0.000
518	B	518	THR	0	-0.022	-0.025	36.662	0.001	0.001	0.000	0.000	0.000	0.000
519	B	519	TYR	0	-0.036	-0.017	35.513	-0.001	-0.001	0.000	0.000	0.000	0.000
520	B	520	LYS	1	0.970	0.987	41.038	0.063	0.063	0.000	0.000	0.000	0.000
521	B	521	GLY	0	0.045	0.017	44.116	0.000	0.000	0.000	0.000	0.000	0.000
522	B	522	GLY	0	0.027	0.008	47.234	0.000	0.000	0.000	0.000	0.000	0.000
523	B	523	LYS	1	0.873	0.937	48.494	0.047	0.047	0.000	0.000	0.000	0.000
524	B	524	TYR	0	-0.057	-0.027	43.767	0.000	0.000	0.000	0.000	0.000	0.000
525	B	525	ARG	1	0.896	0.955	48.018	0.043	0.043	0.000	0.000	0.000	0.000
526	B	526	LYS	1	0.994	0.978	47.439	0.047	0.047	0.000	0.000	0.000	0.000
527	B	527	VAL	0	-0.044	0.004	41.424	0.000	0.000	0.000	0.000	0.000	0.000
528	B	528	THR	0	0.040	0.011	42.810	-0.002	-0.002	0.000	0.000	0.000	0.000
529	B	529	PHE	0	0.060	0.011	34.030	-0.001	-0.001	0.000	0.000	0.000	0.000
530	B	530	GLN	0	0.064	0.019	38.760	-0.005	-0.005	0.000	0.000	0.000	0.000
531	B	531	CYS	0	0.015	0.027	40.640	0.001	0.001	0.000	0.000	0.000	0.000
532	B	532	LEU	0	0.011	0.008	37.100	0.000	0.000	0.000	0.000	0.000	0.000
533	B	533	LYS	1	0.866	0.928	35.070	0.067	0.067	0.000	0.000	0.000	0.000
534	B	534	SER	0	-0.021	-0.019	36.900	0.000	0.000	0.000	0.000	0.000	0.000
535	B	535	ILE	0	-0.013	0.003	37.909	0.001	0.001	0.000	0.000	0.000	0.000
536	B	536	ALA	0	0.002	-0.010	33.448	0.000	0.000	0.000	0.000	0.000	0.000
537	B	537	TRP	0	-0.022	-0.024	32.042	-0.002	-0.002	0.000	0.000	0.000	0.000
538	B	538	ARG	1	0.868	0.935	36.103	0.046	0.046	0.000	0.000	0.000	0.000
539	B	539	ALA	0	0.020	0.017	34.767	0.003	0.003	0.000	0.000	0.000	0.000
540	B	540	PHE	0	0.017	-0.010	28.370	-0.001	-0.001	0.000	0.000	0.000	0.000
541	B	541	LEU	0	-0.003	0.006	33.687	0.003	0.003	0.000	0.000	0.000	0.000
542	B	542	ALA	0	-0.007	0.001	36.543	0.004	0.004	0.000	0.000	0.000	0.000
543	B	543	VAL	0	-0.013	-0.006	31.184	0.003	0.003	0.000	0.000	0.000	0.000
544	B	544	LEU	0	-0.010	-0.013	30.228	0.004	0.004	0.000	0.000	0.000	0.000
545	B	545	LYS	1	0.964	0.978	33.488	0.037	0.037	0.000	0.000	0.000	0.000
546	B	546	ARG	1	0.811	0.893	34.411	0.043	0.043	0.000	0.000	0.000	0.000
547	B	547	ARG	1	0.758	0.848	28.782	0.038	0.038	0.000	0.000	0.000	0.000
548	B	548	THR	0	-0.018	0.002	33.997	0.000	0.000	0.000	0.000	0.000	0.000
549	B	549	GLU	-1	-0.802	-0.915	33.736	-0.017	-0.017	0.000	0.000	0.000	0.000
550	B	550	ILE	0	-0.038	-0.017	28.906	0.001	0.001	0.000	0.000	0.000	0.000
551	B	551	TYR	0	-0.078	-0.081	27.660	-0.003	-0.003	0.000	0.000	0.000	0.000
552	B	552	LYS	1	0.923	0.960	32.631	0.015	0.015	0.000	0.000	0.000	0.000
553	B	553	GLY	0	0.083	0.030	34.445	-0.001	-0.001	0.000	0.000	0.000	0.000
554	B	554	LEU	0	-0.042	-0.024	29.420	-0.003	-0.003	0.000	0.000	0.000	0.000
555	B	555	ILE	0	-0.016	-0.018	33.209	-0.004	-0.004	0.000	0.000	0.000	0.000
556	B	556	ASP	-1	-0.806	-0.884	36.313	-0.025	-0.025	0.000	0.000	0.000	0.000
557	B	557	ARG	1	0.921	0.993	30.874	0.045	0.045	0.000	0.000	0.000	0.000
558	B	558	ILE	0	-0.019	-0.022	33.138	-0.002	-0.002	0.000	0.000	0.000	0.000
559	B	559	LYS	1	0.921	0.954	36.869	0.029	0.029	0.000	0.000	0.000	0.000
560	B	560	SER	0	-0.007	-0.001	39.734	0.001	0.001	0.000	0.000	0.000	0.000
561	B	561	ARG	1	0.944	0.984	34.181	0.043	0.043	0.000	0.000	0.000	0.000
562	B	562	GLU	-1	-0.809	-0.890	35.925	-0.068	-0.068	0.000	0.000	0.000	0.000
563	B	563	LYS	1	0.959	0.999	39.325	0.045	0.045	0.000	0.000	0.000	0.000
564	B	564	LEU	0	0.063	0.026	39.063	-0.003	-0.003	0.000	0.000	0.000	0.000
565	B	565	THR	0	-0.027	-0.006	42.324	0.000	0.000	0.000	0.000	0.000	0.000
566	B	566	MET	0	-0.012	-0.009	43.731	-0.002	-0.002	0.000	0.000	0.000	0.000
567	B	567	LYS	1	1.013	1.013	45.972	0.040	0.040	0.000	0.000	0.000	0.000
568	B	568	PHE	0	-0.011	-0.010	45.055	-0.003	-0.003	0.000	0.000	0.000	0.000
569	B	569	HIS	0	-0.002	-0.021	48.296	0.002	0.002	0.000	0.000	0.000	0.000
570	B	570	ASP	-1	-0.797	-0.883	50.511	-0.040	-0.040	0.000	0.000	0.000	0.000
571	B	571	GLY	0	0.015	0.017	52.246	0.000	0.000	0.000	0.000	0.000	0.000
572	B	572	GLU	-1	-0.831	-0.905	52.683	-0.032	-0.032	0.000	0.000	0.000	0.000
573	B	573	VAL	0	-0.140	-0.081	47.701	-0.001	-0.001	0.000	0.000	0.000	0.000
574	B	574	ASP	-1	-0.714	-0.822	48.267	-0.036	-0.036	0.000	0.000	0.000	0.000
575	B	575	ALA	0	-0.024	-0.030	47.551	-0.002	-0.002	0.000	0.000	0.000	0.000
576	B	576	SER	0	0.027	-0.026	47.195	-0.001	-0.001	0.000	0.000	0.000	0.000
577	B	577	TYR	0	-0.082	-0.056	40.226	0.000	0.000	0.000	0.000	0.000	0.000
578	B	578	PHE	0	-0.032	-0.028	41.276	-0.003	-0.003	0.000	0.000	0.000	0.000
579	B	579	CYS	0	-0.060	-0.011	42.454	-0.001	-0.001	0.000	0.000	0.000	0.000
580	B	580	LYS	1	0.917	0.948	41.928	0.038	0.038	0.000	0.000	0.000	0.000
581	B	581	LEU	0	0.002	0.013	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
582	B	582	PRO	0	0.046	0.036	38.442	0.003	0.003	0.000	0.000	0.000	0.000
583	B	583	GLU	-1	-0.703	-0.821	40.050	-0.034	-0.034	0.000	0.000	0.000	0.000
584	B	584	LYS	1	0.814	0.914	37.573	0.061	0.061	0.000	0.000	0.000	0.000
585	B	585	PHE	0	-0.064	-0.051	33.670	-0.003	-0.003	0.000	0.000	0.000	0.000
586	B	586	ARG	1	0.806	0.891	36.533	0.029	0.029	0.000	0.000	0.000	0.000
587	B	587	PHE	0	0.065	0.027	38.833	0.002	0.002	0.000	0.000	0.000	0.000
588	B	588	VAL	0	-0.049	0.003	33.076	0.001	0.001	0.000	0.000	0.000	0.000
589	B	589	LYS	1	0.900	0.942	32.530	0.025	0.025	0.000	0.000	0.000	0.000
590	B	590	ILE	0	0.034	0.002	30.370	-0.006	-0.006	0.000	0.000	0.000	0.000
591	B	591	ASN	0	0.005	0.011	29.804	-0.001	-0.001	0.000	0.000	0.000	0.000
592	B	592	ARG	1	0.819	0.886	21.538	0.034	0.034	0.000	0.000	0.000	0.000
593	B	593	LYS	1	0.984	0.980	28.981	0.000	0.000	0.000	0.000	0.000	0.000
594	B	594	ALA	0	-0.014	-0.007	29.126	-0.005	-0.005	0.000	0.000	0.000	0.000
595	B	595	SER	0	-0.014	0.011	30.692	0.000	0.000	0.000	0.000	0.000	0.000
596	B	596	ILE	0	0.004	0.008	29.046	0.007	0.007	0.000	0.000	0.000	0.000

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