FMO DATABASE

FMODB ID: LN159

Calculation Name: 3L4G-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L4G

Chain ID: B

ChEMBL ID:

UniProt ID: Q9Y285

Base Structure: X-ray

Registration Date: 2023-09-24

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	589
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11365589.611799
FMO2-HF: Nuclear repulsion	11133432.833799
FMO2-HF: Total energy	-232156.778
FMO2-MP2: Total energy	-232832.808884

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.
-36.239	-29.196	3.303	-4.515	-5.832	-0.046

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 : -0.069 / q_NPA : -0.040

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	THR	0	0.069	0.047	3.004	-0.960	0.862	0.025	-0.712	-1.135	0.001
4	B	4	VAL	0	-0.092	-0.062	5.609	1.823	1.823	0.000	0.000	0.000	0.000
5	B	5	SER	0	0.012	0.022	9.265	-0.153	-0.153	0.000	0.000	0.000	0.000
6	B	6	VAL	0	-0.013	-0.010	11.280	0.301	0.301	0.000	0.000	0.000	0.000
7	B	7	LYS	1	0.906	0.940	14.694	0.611	0.611	0.000	0.000	0.000	0.000
8	B	8	ARG	1	0.963	0.983	17.427	0.787	0.787	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.842	-0.913	18.451	-0.597	-0.597	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.034	-0.012	20.360	0.054	0.054	0.000	0.000	0.000	0.000
11	B	11	LEU	0	0.041	0.027	15.149	0.054	0.054	0.000	0.000	0.000	0.000
12	B	12	PHE	0	0.030	0.005	18.184	0.061	0.061	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.039	-0.018	21.749	0.046	0.046	0.000	0.000	0.000	0.000
14	B	14	ALA	0	-0.061	-0.033	21.214	0.044	0.044	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.009	0.017	18.710	0.042	0.042	0.000	0.000	0.000	0.000
16	B	16	GLY	0	0.024	0.025	23.108	0.052	0.052	0.000	0.000	0.000	0.000
17	B	17	ARG	1	0.734	0.824	24.166	0.523	0.523	0.000	0.000	0.000	0.000
18	B	18	THR	0	-0.014	0.005	23.659	-0.047	-0.047	0.000	0.000	0.000	0.000
19	B	19	TYR	0	-0.024	-0.009	19.763	0.051	0.051	0.000	0.000	0.000	0.000
20	B	20	THR	0	-0.028	-0.020	21.092	-0.006	-0.006	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.809	-0.891	17.055	-0.949	-0.949	0.000	0.000	0.000	0.000
22	B	22	GLU	-1	-0.882	-0.938	16.553	-0.760	-0.760	0.000	0.000	0.000	0.000
23	B	23	GLU	-1	-0.810	-0.884	17.808	-0.547	-0.547	0.000	0.000	0.000	0.000
24	B	24	PHE	0	-0.004	-0.018	13.262	0.035	0.035	0.000	0.000	0.000	0.000
25	B	25	ASP	-1	-0.838	-0.920	12.097	-1.548	-1.548	0.000	0.000	0.000	0.000
26	B	26	GLU	-1	-0.957	-0.973	13.904	-0.688	-0.688	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.054	-0.030	16.069	0.013	0.013	0.000	0.000	0.000	0.000
28	B	28	CYS	0	-0.055	-0.035	11.080	-0.047	-0.047	0.000	0.000	0.000	0.000
29	B	29	PHE	0	0.046	0.040	12.433	0.031	0.031	0.000	0.000	0.000	0.000
30	B	30	GLU	-1	-0.863	-0.913	13.430	-0.411	-0.411	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.076	-0.055	13.009	0.153	0.153	0.000	0.000	0.000	0.000
32	B	32	GLY	0	-0.022	-0.004	11.193	0.034	0.034	0.000	0.000	0.000	0.000
33	B	33	LEU	0	-0.094	-0.042	8.585	-0.191	-0.191	0.000	0.000	0.000	0.000
34	B	34	GLU	-1	-0.905	-0.959	6.014	-2.592	-2.592	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.037	-0.015	7.276	-0.827	-0.827	0.000	0.000	0.000	0.000
36	B	36	ASP	-1	-0.886	-0.941	4.427	-5.451	-5.307	-0.001	-0.020	-0.124	0.000
37	B	37	GLU	-1	-0.838	-0.892	6.641	-1.363	-1.363	0.000	0.000	0.000	0.000
38	B	38	ILE	0	-0.017	-0.017	9.322	-0.036	-0.036	0.000	0.000	0.000	0.000
39	B	39	THR	0	-0.047	-0.016	11.822	0.178	0.178	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.009	-0.034	14.551	0.009	0.009	0.000	0.000	0.000	0.000
41	B	41	GLU	-1	-0.865	-0.946	15.673	-0.818	-0.818	0.000	0.000	0.000	0.000
42	B	42	LYS	1	0.820	0.910	17.536	0.549	0.549	0.000	0.000	0.000	0.000
43	B	43	GLU	-1	-0.865	-0.946	16.226	-0.666	-0.666	0.000	0.000	0.000	0.000
44	B	44	ILE	0	0.007	0.016	10.951	0.023	0.023	0.000	0.000	0.000	0.000
45	B	45	ILE	0	0.099	0.067	14.723	0.054	0.054	0.000	0.000	0.000	0.000
46	B	46	SER	0	-0.072	-0.022	17.444	0.096	0.096	0.000	0.000	0.000	0.000
47	B	47	LYS	1	0.877	0.919	14.691	0.517	0.517	0.000	0.000	0.000	0.000
48	B	48	GLU	-1	-0.961	-0.972	13.804	-0.438	-0.438	0.000	0.000	0.000	0.000
49	B	49	GLN	0	-0.006	-0.013	18.418	0.045	0.045	0.000	0.000	0.000	0.000
50	B	50	GLY	0	-0.031	0.001	21.405	0.021	0.021	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.029	-0.045	22.330	-0.005	-0.005	0.000	0.000	0.000	0.000
52	B	52	VAL	0	-0.005	0.029	23.564	0.017	0.017	0.000	0.000	0.000	0.000
53	B	53	LYS	1	0.915	0.933	24.377	0.253	0.253	0.000	0.000	0.000	0.000
54	B	54	ALA	0	0.064	0.061	22.173	0.023	0.023	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.001	0.005	23.236	-0.043	-0.043	0.000	0.000	0.000	0.000
56	B	56	GLY	0	0.000	-0.008	25.230	0.024	0.024	0.000	0.000	0.000	0.000
57	B	57	ALA	0	-0.022	-0.003	21.420	0.002	0.002	0.000	0.000	0.000	0.000
58	B	58	SER	0	-0.032	-0.022	20.023	-0.079	-0.079	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.882	-0.952	21.096	-0.441	-0.441	0.000	0.000	0.000	0.000
60	B	60	VAL	0	-0.032	-0.009	19.761	0.008	0.008	0.000	0.000	0.000	0.000
61	B	61	VAL	0	0.047	0.035	16.887	-0.027	-0.027	0.000	0.000	0.000	0.000
62	B	62	LEU	0	-0.052	-0.038	13.011	0.063	0.063	0.000	0.000	0.000	0.000
63	B	63	TYR	0	-0.040	-0.046	12.210	-0.045	-0.045	0.000	0.000	0.000	0.000
64	B	64	LYS	1	0.836	0.912	5.732	3.374	3.374	0.000	0.000	0.000	0.000
65	B	65	ILE	0	0.023	-0.001	7.796	-0.311	-0.311	0.000	0.000	0.000	0.000
66	B	66	ASP	-1	-0.811	-0.892	2.405	-26.511	-22.229	3.269	-3.499	-4.052	-0.047
67	B	67	VAL	0	0.001	-0.012	4.772	1.952	2.108	-0.001	-0.014	-0.141	0.000
68	B	68	PRO	0	0.077	0.044	3.753	-0.510	-0.259	0.005	-0.114	-0.142	-0.001
69	B	69	ALA	0	-0.049	-0.030	3.717	-0.190	0.177	0.007	-0.155	-0.219	0.001
70	B	70	ASN	0	-0.094	-0.057	5.181	-0.059	-0.038	-0.001	-0.001	-0.019	0.000
71	B	71	ARG	1	0.828	0.882	8.464	-0.098	-0.098	0.000	0.000	0.000	0.000
72	B	72	TYR	0	0.039	0.005	9.158	-0.192	-0.192	0.000	0.000	0.000	0.000
73	B	73	ASP	-1	-0.922	-0.962	11.279	-0.384	-0.384	0.000	0.000	0.000	0.000
74	B	74	LEU	0	0.011	-0.005	10.002	-0.076	-0.076	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.034	0.010	7.535	-0.295	-0.295	0.000	0.000	0.000	0.000
76	B	76	CYS	0	-0.067	-0.012	10.841	-0.015	-0.015	0.000	0.000	0.000	0.000
77	B	77	LEU	0	0.068	0.039	13.999	-0.041	-0.041	0.000	0.000	0.000	0.000
78	B	78	GLU	-1	-0.720	-0.830	16.206	-0.559	-0.559	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.057	-0.001	15.215	0.058	0.058	0.000	0.000	0.000	0.000
80	B	80	LEU	0	-0.003	0.010	10.782	0.089	0.089	0.000	0.000	0.000	0.000
81	B	81	VAL	0	-0.024	-0.011	14.685	0.042	0.042	0.000	0.000	0.000	0.000
82	B	82	ARG	1	0.774	0.865	18.354	0.369	0.369	0.000	0.000	0.000	0.000
83	B	83	GLY	0	0.008	-0.001	16.206	0.052	0.052	0.000	0.000	0.000	0.000
84	B	84	LEU	0	0.032	0.011	14.660	0.055	0.055	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.015	0.001	17.993	0.035	0.035	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.057	-0.032	20.877	0.045	0.045	0.000	0.000	0.000	0.000
87	B	87	PHE	0	0.038	0.038	18.429	0.038	0.038	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.764	0.876	20.501	0.498	0.498	0.000	0.000	0.000	0.000
89	B	89	GLU	-1	-0.878	-0.941	23.134	-0.249	-0.249	0.000	0.000	0.000	0.000
90	B	90	ARG	1	0.804	0.902	24.205	0.433	0.433	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.038	-0.026	23.999	0.010	0.010	0.000	0.000	0.000	0.000
92	B	92	LYS	1	0.936	0.981	25.939	0.139	0.139	0.000	0.000	0.000	0.000
93	B	93	ALA	0	0.056	0.020	23.687	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	PRO	0	-0.031	-0.005	23.399	0.026	0.026	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.032	-0.023	25.286	0.011	0.011	0.000	0.000	0.000	0.000
96	B	96	TYR	0	0.053	0.040	21.097	-0.015	-0.015	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.955	0.983	26.930	0.083	0.083	0.000	0.000	0.000	0.000
98	B	98	ARG	1	0.919	0.970	29.224	-0.030	-0.030	0.000	0.000	0.000	0.000
99	B	99	VAL	0	-0.018	-0.019	30.980	0.007	0.007	0.000	0.000	0.000	0.000
100	B	100	MET	0	-0.015	-0.008	34.494	0.007	0.007	0.000	0.000	0.000	0.000
101	B	101	PRO	0	0.019	0.026	36.150	-0.006	-0.006	0.000	0.000	0.000	0.000
102	B	102	ASP	-1	-0.889	-0.947	38.353	-0.042	-0.042	0.000	0.000	0.000	0.000
103	B	103	GLY	0	-0.018	0.002	41.944	0.000	0.000	0.000	0.000	0.000	0.000
104	B	104	LYS	1	0.928	0.960	39.292	0.052	0.052	0.000	0.000	0.000	0.000
105	B	105	ILE	0	0.001	0.002	37.591	-0.003	-0.003	0.000	0.000	0.000	0.000
106	B	106	GLN	0	-0.004	-0.015	34.605	0.010	0.010	0.000	0.000	0.000	0.000
107	B	107	LYS	1	0.851	0.911	35.377	-0.030	-0.030	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.007	0.017	30.860	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	109	ILE	0	-0.016	-0.019	34.248	0.007	0.007	0.000	0.000	0.000	0.000
110	B	110	ILE	0	-0.017	0.001	30.444	0.004	0.004	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.043	-0.048	34.279	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	112	GLU	-1	-0.815	-0.927	35.117	0.145	0.145	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.894	-0.900	35.628	0.107	0.107	0.000	0.000	0.000	0.000
114	B	114	THR	0	0.029	0.020	30.364	0.007	0.007	0.000	0.000	0.000	0.000
115	B	115	ALA	0	0.046	0.011	30.966	0.019	0.019	0.000	0.000	0.000	0.000
116	B	116	LYS	1	0.847	0.913	30.354	-0.159	-0.159	0.000	0.000	0.000	0.000
117	B	117	ILE	0	-0.096	-0.017	27.620	0.012	0.012	0.000	0.000	0.000	0.000
118	B	118	ARG	1	0.817	0.914	20.369	-0.275	-0.275	0.000	0.000	0.000	0.000
119	B	119	PRO	0	-0.001	0.002	26.289	-0.017	-0.017	0.000	0.000	0.000	0.000
120	B	120	PHE	0	0.014	0.010	24.541	-0.019	-0.019	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.040	0.020	25.756	0.018	0.018	0.000	0.000	0.000	0.000
122	B	122	VAL	0	-0.063	-0.030	24.410	-0.008	-0.008	0.000	0.000	0.000	0.000
123	B	123	ALA	0	0.051	0.023	26.027	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	ALA	0	0.000	-0.016	27.036	0.003	0.003	0.000	0.000	0.000	0.000
125	B	125	VAL	0	0.004	0.024	28.276	-0.005	-0.005	0.000	0.000	0.000	0.000
126	B	126	LEU	0	0.026	0.019	25.273	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.795	0.874	29.472	0.051	0.051	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.074	-0.073	32.189	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.075	0.051	26.615	-0.008	-0.008	0.000	0.000	0.000	0.000
130	B	130	LYS	1	0.829	0.928	29.952	0.161	0.161	0.000	0.000	0.000	0.000
131	B	131	PHE	0	0.066	0.042	23.969	-0.029	-0.029	0.000	0.000	0.000	0.000
132	B	132	THR	0	-0.058	-0.051	25.671	0.001	0.001	0.000	0.000	0.000	0.000
133	B	133	LYS	1	0.921	0.978	25.461	0.372	0.372	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.721	-0.857	21.518	-0.489	-0.489	0.000	0.000	0.000	0.000
135	B	135	ARG	1	0.932	0.973	21.510	0.307	0.307	0.000	0.000	0.000	0.000
136	B	136	TYR	0	-0.062	-0.045	22.222	0.002	0.002	0.000	0.000	0.000	0.000
137	B	137	ASP	-1	-0.839	-0.926	19.271	-0.449	-0.449	0.000	0.000	0.000	0.000
138	B	138	SER	0	-0.060	-0.048	17.677	-0.068	-0.068	0.000	0.000	0.000	0.000
139	B	139	PHE	0	-0.015	-0.016	17.512	0.008	0.008	0.000	0.000	0.000	0.000
140	B	140	ILE	0	-0.029	-0.012	18.902	0.048	0.048	0.000	0.000	0.000	0.000
141	B	141	GLU	-1	-0.861	-0.923	12.282	-1.027	-1.027	0.000	0.000	0.000	0.000
142	B	142	LEU	0	0.008	0.012	13.788	0.027	0.027	0.000	0.000	0.000	0.000
143	B	143	GLN	0	-0.006	-0.002	14.170	0.087	0.087	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.753	-0.887	13.909	0.100	0.100	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.839	0.928	8.373	2.063	2.063	0.000	0.000	0.000	0.000
146	B	146	LEU	0	0.003	-0.021	9.990	0.331	0.331	0.000	0.000	0.000	0.000
147	B	147	HIS	0	0.069	0.053	11.964	0.202	0.202	0.000	0.000	0.000	0.000
148	B	148	GLN	0	-0.128	-0.079	8.838	0.289	0.289	0.000	0.000	0.000	0.000
149	B	149	ASN	0	-0.037	-0.033	6.387	1.088	1.088	0.000	0.000	0.000	0.000
150	B	150	ILE	0	0.038	0.036	8.780	0.201	0.201	0.000	0.000	0.000	0.000
151	B	151	CYS	0	-0.065	-0.006	10.804	-0.113	-0.113	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.897	0.944	11.382	-1.108	-1.108	0.000	0.000	0.000	0.000
153	B	153	LYS	1	1.011	0.994	9.196	-1.382	-1.382	0.000	0.000	0.000	0.000
154	B	154	ARG	1	0.850	0.940	13.647	-0.194	-0.194	0.000	0.000	0.000	0.000
155	B	155	ALA	0	-0.001	0.011	16.075	-0.047	-0.047	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.081	-0.031	15.871	-0.039	-0.039	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.024	0.021	17.132	-0.060	-0.060	0.000	0.000	0.000	0.000
158	B	158	ALA	0	-0.015	-0.013	17.603	0.035	0.035	0.000	0.000	0.000	0.000
159	B	159	ILE	0	-0.019	-0.020	17.128	-0.014	-0.014	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.038	0.020	20.841	-0.016	-0.016	0.000	0.000	0.000	0.000
161	B	161	THR	0	-0.059	-0.028	22.744	0.006	0.006	0.000	0.000	0.000	0.000
162	B	162	HIS	0	0.020	0.004	25.265	-0.018	-0.018	0.000	0.000	0.000	0.000
163	B	163	ASP	-1	-0.756	-0.855	28.923	-0.106	-0.106	0.000	0.000	0.000	0.000
164	B	164	LEU	0	-0.045	-0.029	31.664	0.008	0.008	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.878	-0.937	34.097	-0.073	-0.073	0.000	0.000	0.000	0.000
166	B	166	THR	0	-0.107	-0.064	34.381	0.004	0.004	0.000	0.000	0.000	0.000
167	B	167	LEU	0	-0.018	-0.007	33.178	0.007	0.007	0.000	0.000	0.000	0.000
168	B	168	SER	0	-0.012	-0.004	37.812	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	169	GLY	0	-0.005	-0.020	39.463	0.005	0.005	0.000	0.000	0.000	0.000
170	B	170	PRO	0	-0.010	-0.019	38.429	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	PHE	0	0.068	0.039	34.071	0.002	0.002	0.000	0.000	0.000	0.000
172	B	172	THR	0	-0.067	-0.029	35.639	0.006	0.006	0.000	0.000	0.000	0.000
173	B	173	TYR	0	-0.014	-0.026	27.670	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	THR	0	-0.001	-0.020	32.925	0.003	0.003	0.000	0.000	0.000	0.000
175	B	175	ALA	0	0.034	0.002	32.282	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	LYS	1	0.958	0.994	34.020	-0.065	-0.065	0.000	0.000	0.000	0.000
177	B	177	ARG	1	0.893	0.926	35.125	-0.073	-0.073	0.000	0.000	0.000	0.000
178	B	178	PRO	0	0.101	0.041	33.327	-0.007	-0.007	0.000	0.000	0.000	0.000
179	B	179	SER	0	-0.019	-0.019	35.070	-0.006	-0.006	0.000	0.000	0.000	0.000
180	B	180	ASP	-1	-0.926	-0.969	37.504	0.064	0.064	0.000	0.000	0.000	0.000
181	B	181	ILE	0	0.011	0.004	33.395	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	182	LYS	1	0.947	1.002	36.290	-0.035	-0.035	0.000	0.000	0.000	0.000
183	B	183	PHE	0	0.034	0.018	29.696	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	LYS	1	0.915	0.967	34.094	0.039	0.039	0.000	0.000	0.000	0.000
185	B	185	PRO	0	0.010	-0.010	29.314	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	186	LEU	0	0.016	0.011	24.977	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	187	ASN	0	0.022	0.016	26.931	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	188	LYS	1	0.875	0.941	26.651	0.011	0.011	0.000	0.000	0.000	0.000
189	B	189	THR	0	-0.010	0.003	31.958	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	LYS	1	0.950	0.968	35.521	0.005	0.005	0.000	0.000	0.000	0.000
191	B	191	GLU	-1	-0.881	-0.953	36.304	0.003	0.003	0.000	0.000	0.000	0.000
192	B	192	TYR	0	-0.054	-0.014	34.174	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	193	THR	0	-0.026	-0.021	36.075	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.070	0.048	32.023	0.002	0.002	0.000	0.000	0.000	0.000
195	B	195	CYS	0	-0.111	-0.074	32.405	0.007	0.007	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.845	-0.906	34.526	0.044	0.044	0.000	0.000	0.000	0.000
197	B	197	LEU	0	0.005	-0.004	29.768	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	198	MET	0	0.020	0.016	27.332	0.009	0.009	0.000	0.000	0.000	0.000
199	B	199	ASN	0	0.001	-0.022	28.418	0.014	0.014	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.041	0.002	30.130	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	201	TYR	0	0.064	0.022	25.352	-0.017	-0.017	0.000	0.000	0.000	0.000
202	B	202	LYS	1	0.835	0.954	25.424	-0.158	-0.158	0.000	0.000	0.000	0.000
203	B	203	THR	0	0.009	-0.014	25.995	0.013	0.013	0.000	0.000	0.000	0.000
204	B	204	ASP	-1	-0.864	-0.945	22.923	0.000	0.000	0.000	0.000	0.000	0.000
205	B	205	ASN	0	0.003	-0.017	20.419	0.044	0.044	0.000	0.000	0.000	0.000
206	B	206	HIS	0	0.008	0.028	15.565	0.058	0.058	0.000	0.000	0.000	0.000
207	B	207	LEU	0	0.004	-0.022	18.427	0.048	0.048	0.000	0.000	0.000	0.000
208	B	208	LYS	1	0.910	0.968	20.825	-0.136	-0.136	0.000	0.000	0.000	0.000
209	B	209	HIS	0	-0.044	-0.016	17.035	0.072	0.072	0.000	0.000	0.000	0.000
210	B	210	TYR	0	0.033	-0.004	14.553	0.045	0.045	0.000	0.000	0.000	0.000
211	B	211	LEU	0	0.030	0.028	19.328	0.012	0.012	0.000	0.000	0.000	0.000
212	B	212	HIS	0	0.098	0.054	23.120	0.005	0.005	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.095	-0.026	17.792	0.013	0.013	0.000	0.000	0.000	0.000
214	B	214	ILE	0	-0.050	-0.015	18.685	0.035	0.035	0.000	0.000	0.000	0.000
215	B	215	GLU	-1	-0.900	-0.968	22.720	0.178	0.178	0.000	0.000	0.000	0.000
216	B	216	ASN	0	0.009	-0.015	26.345	0.005	0.005	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.895	0.964	25.254	-0.276	-0.276	0.000	0.000	0.000	0.000
218	B	218	PRO	0	0.004	-0.009	31.354	-0.009	-0.009	0.000	0.000	0.000	0.000
219	B	219	LEU	0	-0.058	-0.021	32.920	-0.012	-0.012	0.000	0.000	0.000	0.000
220	B	220	TYR	0	0.038	-0.003	28.718	0.013	0.013	0.000	0.000	0.000	0.000
221	B	221	PRO	0	-0.005	0.020	26.778	-0.012	-0.012	0.000	0.000	0.000	0.000
222	B	222	VAL	0	-0.041	-0.036	29.937	-0.007	-0.007	0.000	0.000	0.000	0.000
223	B	223	ILE	0	0.033	0.008	28.431	0.006	0.006	0.000	0.000	0.000	0.000
224	B	224	TYR	0	-0.005	0.020	32.415	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	ASP	-1	-0.639	-0.840	35.496	0.004	0.004	0.000	0.000	0.000	0.000
226	B	226	SER	0	-0.035	0.013	37.951	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	ASN	0	-0.138	-0.073	40.174	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	GLY	0	0.005	0.017	40.491	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	VAL	0	-0.068	-0.033	35.796	0.003	0.003	0.000	0.000	0.000	0.000
230	B	230	VAL	0	-0.044	-0.025	32.699	0.005	0.005	0.000	0.000	0.000	0.000
231	B	231	LEU	0	-0.003	0.003	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	232	SER	0	0.004	0.004	27.185	-0.008	-0.008	0.000	0.000	0.000	0.000
233	B	233	MET	0	-0.040	-0.017	27.884	0.005	0.005	0.000	0.000	0.000	0.000
234	B	234	PRO	0	-0.045	-0.041	25.048	0.016	0.016	0.000	0.000	0.000	0.000
235	B	235	PRO	0	0.028	0.039	21.511	-0.005	-0.005	0.000	0.000	0.000	0.000
236	B	236	ILE	0	-0.028	-0.002	21.386	0.003	0.003	0.000	0.000	0.000	0.000
237	B	237	ILE	0	-0.033	-0.009	22.990	-0.019	-0.019	0.000	0.000	0.000	0.000
238	B	238	ASN	0	0.069	0.010	23.538	0.013	0.013	0.000	0.000	0.000	0.000
239	B	239	GLY	0	0.061	-0.002	27.054	-0.003	-0.003	0.000	0.000	0.000	0.000
240	B	240	ASP	-1	-0.884	-0.914	30.266	-0.072	-0.072	0.000	0.000	0.000	0.000
241	B	241	HIS	0	-0.046	-0.018	31.580	-0.010	-0.010	0.000	0.000	0.000	0.000
242	B	242	SER	0	0.013	0.008	30.474	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	243	ARG	1	0.861	0.921	27.807	0.087	0.087	0.000	0.000	0.000	0.000
244	B	244	ILE	0	0.041	0.036	24.439	-0.003	-0.003	0.000	0.000	0.000	0.000
245	B	245	THR	0	-0.024	-0.010	27.341	-0.020	-0.020	0.000	0.000	0.000	0.000
246	B	246	VAL	0	0.027	0.008	27.020	0.008	0.008	0.000	0.000	0.000	0.000
247	B	247	ASN	0	-0.028	-0.019	29.209	-0.012	-0.012	0.000	0.000	0.000	0.000
248	B	248	THR	0	-0.043	-0.026	29.810	0.008	0.008	0.000	0.000	0.000	0.000
249	B	249	ARG	1	0.825	0.913	31.632	0.125	0.125	0.000	0.000	0.000	0.000
250	B	250	ASN	0	-0.011	0.002	32.106	0.004	0.004	0.000	0.000	0.000	0.000
251	B	251	ILE	0	0.064	0.036	26.082	0.002	0.002	0.000	0.000	0.000	0.000
252	B	252	PHE	0	-0.038	-0.020	29.546	0.006	0.006	0.000	0.000	0.000	0.000
253	B	253	ILE	0	0.014	-0.009	23.151	-0.002	-0.002	0.000	0.000	0.000	0.000
254	B	254	GLU	-1	-0.818	-0.919	25.472	0.084	0.084	0.000	0.000	0.000	0.000
255	B	255	CYS	0	-0.019	-0.002	21.698	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	THR	0	0.060	0.042	23.238	0.015	0.015	0.000	0.000	0.000	0.000
257	B	257	GLY	0	0.001	-0.029	22.090	0.025	0.025	0.000	0.000	0.000	0.000
258	B	258	THR	0	-0.020	-0.018	21.362	-0.015	-0.015	0.000	0.000	0.000	0.000
259	B	259	ASP	-1	-0.823	-0.888	18.914	0.510	0.510	0.000	0.000	0.000	0.000
260	B	260	PHE	0	0.035	0.010	21.186	-0.003	-0.003	0.000	0.000	0.000	0.000
261	B	261	THR	0	0.000	-0.002	20.876	-0.015	-0.015	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.934	0.957	15.041	-0.714	-0.714	0.000	0.000	0.000	0.000
263	B	263	ALA	0	0.033	0.018	18.483	-0.021	-0.021	0.000	0.000	0.000	0.000
264	B	264	LYS	1	0.761	0.866	20.419	-0.212	-0.212	0.000	0.000	0.000	0.000
265	B	265	ILE	0	0.010	0.018	16.295	-0.031	-0.031	0.000	0.000	0.000	0.000
266	B	266	VAL	0	0.019	-0.004	15.426	-0.044	-0.044	0.000	0.000	0.000	0.000
267	B	267	LEU	0	0.003	0.000	17.800	-0.062	-0.062	0.000	0.000	0.000	0.000
268	B	268	ASP	-1	-0.815	-0.930	20.425	0.024	0.024	0.000	0.000	0.000	0.000
269	B	269	ILE	0	-0.008	-0.003	14.467	-0.054	-0.054	0.000	0.000	0.000	0.000
270	B	270	ILE	0	0.025	0.014	17.894	-0.073	-0.073	0.000	0.000	0.000	0.000
271	B	271	VAL	0	-0.032	-0.026	19.422	-0.047	-0.047	0.000	0.000	0.000	0.000
272	B	272	THR	0	-0.007	0.008	19.466	-0.015	-0.015	0.000	0.000	0.000	0.000
273	B	273	MET	0	-0.057	0.017	14.743	-0.036	-0.036	0.000	0.000	0.000	0.000
274	B	274	PHE	0	0.078	0.016	18.053	-0.021	-0.021	0.000	0.000	0.000	0.000
275	B	275	SER	0	-0.044	-0.005	22.520	-0.002	-0.002	0.000	0.000	0.000	0.000
276	B	276	GLU	-1	-0.848	-0.910	22.801	-0.354	-0.354	0.000	0.000	0.000	0.000
277	B	277	TYR	0	-0.094	-0.092	22.086	0.009	0.009	0.000	0.000	0.000	0.000
278	B	278	CYS	0	-0.022	0.018	27.380	0.007	0.007	0.000	0.000	0.000	0.000
279	B	279	GLU	-1	-0.765	-0.877	30.030	-0.130	-0.130	0.000	0.000	0.000	0.000
280	B	280	ASN	0	-0.083	-0.035	33.360	0.003	0.003	0.000	0.000	0.000	0.000
281	B	281	GLN	0	-0.062	-0.042	28.128	0.015	0.015	0.000	0.000	0.000	0.000
282	B	282	PHE	0	0.023	-0.002	23.610	0.011	0.011	0.000	0.000	0.000	0.000
283	B	283	THR	0	0.008	0.018	27.988	0.021	0.021	0.000	0.000	0.000	0.000
284	B	284	VAL	0	-0.013	-0.015	26.041	-0.008	-0.008	0.000	0.000	0.000	0.000
285	B	285	GLU	-1	-0.844	-0.923	29.204	-0.037	-0.037	0.000	0.000	0.000	0.000
286	B	286	ALA	0	-0.039	-0.034	31.294	0.007	0.007	0.000	0.000	0.000	0.000
287	B	287	ALA	0	0.026	0.030	31.010	-0.005	-0.005	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.808	-0.869	32.752	0.047	0.047	0.000	0.000	0.000	0.000
289	B	289	VAL	0	-0.010	0.007	29.860	-0.001	-0.001	0.000	0.000	0.000	0.000
290	B	290	VAL	0	-0.008	-0.009	33.269	0.003	0.003	0.000	0.000	0.000	0.000
291	B	291	PHE	0	0.033	0.011	29.474	0.007	0.007	0.000	0.000	0.000	0.000
292	B	292	PRO	0	0.066	0.040	33.802	-0.008	-0.008	0.000	0.000	0.000	0.000
293	B	293	ASN	0	-0.076	-0.051	36.395	-0.010	-0.010	0.000	0.000	0.000	0.000
294	B	294	GLY	0	0.036	0.022	38.159	-0.004	-0.004	0.000	0.000	0.000	0.000
295	B	295	LYS	1	0.895	0.960	37.480	-0.080	-0.080	0.000	0.000	0.000	0.000
296	B	296	SER	0	0.010	-0.023	36.584	0.006	0.006	0.000	0.000	0.000	0.000
297	B	297	HIS	0	-0.057	-0.022	32.506	-0.004	-0.004	0.000	0.000	0.000	0.000
298	B	298	THR	0	-0.021	-0.010	32.885	-0.002	-0.002	0.000	0.000	0.000	0.000
299	B	299	PHE	0	-0.043	0.011	27.476	0.013	0.013	0.000	0.000	0.000	0.000
300	B	300	PRO	0	0.123	0.039	25.220	-0.011	-0.011	0.000	0.000	0.000	0.000
301	B	301	GLU	-1	-0.876	-0.948	25.759	0.124	0.124	0.000	0.000	0.000	0.000
302	B	302	LEU	0	0.036	0.017	24.092	0.012	0.012	0.000	0.000	0.000	0.000
303	B	303	ALA	0	-0.029	-0.006	23.893	-0.011	-0.011	0.000	0.000	0.000	0.000
304	B	304	TYR	0	0.034	0.011	24.381	-0.011	-0.011	0.000	0.000	0.000	0.000
305	B	305	ARG	1	0.761	0.858	20.732	-0.171	-0.171	0.000	0.000	0.000	0.000
306	B	306	LYS	1	0.824	0.899	26.529	-0.014	-0.014	0.000	0.000	0.000	0.000
307	B	307	GLU	-1	-0.836	-0.866	24.654	0.147	0.147	0.000	0.000	0.000	0.000
308	B	308	MET	0	-0.009	0.008	28.250	-0.016	-0.016	0.000	0.000	0.000	0.000
309	B	309	VAL	0	0.001	-0.005	25.765	0.016	0.016	0.000	0.000	0.000	0.000
310	B	310	ARG	1	0.799	0.880	29.235	-0.051	-0.051	0.000	0.000	0.000	0.000
311	B	311	ALA	0	0.090	0.049	30.098	0.004	0.004	0.000	0.000	0.000	0.000
312	B	312	ASP	-1	-0.803	-0.894	30.238	0.018	0.018	0.000	0.000	0.000	0.000
313	B	313	LEU	0	-0.105	-0.047	27.077	0.006	0.006	0.000	0.000	0.000	0.000
314	B	314	ILE	0	0.078	0.030	24.652	0.008	0.008	0.000	0.000	0.000	0.000
315	B	315	ASN	0	0.028	0.016	26.233	-0.009	-0.009	0.000	0.000	0.000	0.000
316	B	316	LYS	1	0.919	0.947	28.146	-0.066	-0.066	0.000	0.000	0.000	0.000
317	B	317	LYS	1	0.870	0.938	24.193	-0.116	-0.116	0.000	0.000	0.000	0.000
318	B	318	VAL	0	0.024	0.027	22.350	0.012	0.012	0.000	0.000	0.000	0.000
319	B	319	GLY	0	-0.024	-0.002	24.300	-0.003	-0.003	0.000	0.000	0.000	0.000
320	B	320	ILE	0	-0.011	0.003	25.328	-0.011	-0.011	0.000	0.000	0.000	0.000
321	B	321	ARG	1	0.891	0.928	28.677	0.031	0.031	0.000	0.000	0.000	0.000
322	B	322	GLU	-1	-0.771	-0.854	28.707	-0.103	-0.103	0.000	0.000	0.000	0.000
323	B	323	THR	0	0.018	0.005	31.576	0.012	0.012	0.000	0.000	0.000	0.000
324	B	324	PRO	0	0.052	0.022	31.986	-0.007	-0.007	0.000	0.000	0.000	0.000
325	B	325	GLU	-1	-0.873	-0.938	31.679	-0.083	-0.083	0.000	0.000	0.000	0.000
326	B	326	ASN	0	0.026	0.002	30.397	-0.011	-0.011	0.000	0.000	0.000	0.000
327	B	327	LEU	0	-0.006	-0.004	27.256	-0.012	-0.012	0.000	0.000	0.000	0.000
328	B	328	ALA	0	0.006	0.004	26.834	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	329	LYS	1	0.843	0.914	27.137	0.099	0.099	0.000	0.000	0.000	0.000
330	B	330	LEU	0	-0.010	0.001	23.688	-0.018	-0.018	0.000	0.000	0.000	0.000
331	B	331	LEU	0	0.019	0.002	22.034	-0.018	-0.018	0.000	0.000	0.000	0.000
332	B	332	THR	0	-0.013	-0.008	22.537	-0.002	-0.002	0.000	0.000	0.000	0.000
333	B	333	ARG	1	0.766	0.887	22.225	0.282	0.282	0.000	0.000	0.000	0.000
334	B	334	MET	0	-0.004	0.013	15.531	-0.049	-0.049	0.000	0.000	0.000	0.000
335	B	335	TYR	0	-0.020	-0.018	17.345	0.033	0.033	0.000	0.000	0.000	0.000
336	B	336	LEU	0	-0.005	0.002	19.311	0.032	0.032	0.000	0.000	0.000	0.000
337	B	337	LYS	1	0.834	0.915	22.631	0.051	0.051	0.000	0.000	0.000	0.000
338	B	338	SER	0	-0.026	-0.022	25.789	0.028	0.028	0.000	0.000	0.000	0.000
339	B	339	GLU	-1	-0.963	-0.972	28.252	-0.058	-0.058	0.000	0.000	0.000	0.000
340	B	340	VAL	0	-0.018	0.000	31.984	0.012	0.012	0.000	0.000	0.000	0.000
341	B	341	ILE	0	0.017	0.000	33.533	-0.001	-0.001	0.000	0.000	0.000	0.000
342	B	342	GLY	0	0.022	0.018	36.728	0.005	0.005	0.000	0.000	0.000	0.000
343	B	343	ASP	-1	-0.825	-0.918	38.764	0.004	0.004	0.000	0.000	0.000	0.000
344	B	344	GLY	0	-0.023	-0.037	37.121	0.002	0.002	0.000	0.000	0.000	0.000
345	B	345	ASN	0	-0.047	0.015	36.333	0.003	0.003	0.000	0.000	0.000	0.000
346	B	346	GLN	0	-0.067	-0.055	33.406	0.009	0.009	0.000	0.000	0.000	0.000
347	B	347	ILE	0	-0.005	-0.001	28.941	-0.009	-0.009	0.000	0.000	0.000	0.000
348	B	348	GLU	-1	-0.823	-0.903	30.291	0.016	0.016	0.000	0.000	0.000	0.000
349	B	349	ILE	0	0.007	-0.012	24.063	-0.013	-0.013	0.000	0.000	0.000	0.000
350	B	350	GLU	-1	-0.840	-0.919	26.409	-0.024	-0.024	0.000	0.000	0.000	0.000
351	B	351	ILE	0	-0.016	-0.019	20.454	-0.019	-0.019	0.000	0.000	0.000	0.000
352	B	352	PRO	0	-0.002	0.000	20.635	0.012	0.012	0.000	0.000	0.000	0.000
353	B	353	PRO	0	-0.002	0.004	20.455	0.019	0.019	0.000	0.000	0.000	0.000
354	B	354	THR	0	-0.031	-0.019	17.248	0.037	0.037	0.000	0.000	0.000	0.000
355	B	355	ARG	1	0.865	0.946	14.178	0.232	0.232	0.000	0.000	0.000	0.000
356	B	356	ALA	0	-0.031	-0.018	15.672	0.020	0.020	0.000	0.000	0.000	0.000
357	B	357	ASP	-1	-0.846	-0.932	12.571	0.204	0.204	0.000	0.000	0.000	0.000
358	B	358	ILE	0	-0.008	0.006	14.651	0.029	0.029	0.000	0.000	0.000	0.000
359	B	359	ILE	0	-0.030	-0.010	16.820	-0.014	-0.014	0.000	0.000	0.000	0.000
360	B	360	HIS	0	-0.030	-0.021	19.447	-0.017	-0.017	0.000	0.000	0.000	0.000
361	B	361	ALA	0	0.043	0.015	20.876	-0.019	-0.019	0.000	0.000	0.000	0.000
362	B	362	CYS	0	-0.069	-0.056	20.052	-0.037	-0.037	0.000	0.000	0.000	0.000
363	B	363	ASP	-1	-0.724	-0.844	16.736	0.327	0.327	0.000	0.000	0.000	0.000
364	B	364	ILE	0	-0.024	-0.004	18.074	-0.042	-0.042	0.000	0.000	0.000	0.000
365	B	365	VAL	0	-0.056	-0.035	20.582	-0.037	-0.037	0.000	0.000	0.000	0.000
366	B	366	GLU	-1	-0.797	-0.847	12.712	0.111	0.111	0.000	0.000	0.000	0.000
367	B	367	ASP	-1	-0.734	-0.877	15.644	-0.151	-0.151	0.000	0.000	0.000	0.000
368	B	368	ALA	0	-0.025	-0.020	17.926	-0.046	-0.046	0.000	0.000	0.000	0.000
369	B	369	ALA	0	-0.037	-0.026	19.150	-0.026	-0.026	0.000	0.000	0.000	0.000
370	B	370	ILE	0	0.003	-0.015	13.642	-0.017	-0.017	0.000	0.000	0.000	0.000
371	B	371	ALA	0	0.000	0.009	17.836	-0.050	-0.050	0.000	0.000	0.000	0.000
372	B	372	TYR	0	-0.111	-0.070	20.497	-0.014	-0.014	0.000	0.000	0.000	0.000
373	B	373	GLY	0	0.086	0.070	20.139	-0.007	-0.007	0.000	0.000	0.000	0.000
374	B	374	TYR	0	0.041	-0.010	15.143	0.037	0.037	0.000	0.000	0.000	0.000
375	B	375	ASN	0	-0.035	-0.018	19.885	0.010	0.010	0.000	0.000	0.000	0.000
376	B	376	ASN	0	-0.036	-0.010	22.587	0.006	0.006	0.000	0.000	0.000	0.000
377	B	377	ILE	0	-0.052	-0.014	21.880	0.024	0.024	0.000	0.000	0.000	0.000
378	B	378	GLN	0	-0.044	-0.012	25.708	0.004	0.004	0.000	0.000	0.000	0.000
379	B	379	MET	0	0.020	0.005	24.960	0.016	0.016	0.000	0.000	0.000	0.000
380	B	380	THR	0	-0.006	-0.002	27.447	0.007	0.007	0.000	0.000	0.000	0.000
381	B	381	LEU	0	0.005	-0.012	28.493	0.007	0.007	0.000	0.000	0.000	0.000
382	B	382	PRO	0	0.019	0.008	28.172	-0.003	-0.003	0.000	0.000	0.000	0.000
383	B	383	LYS	1	0.921	0.961	31.228	-0.032	-0.032	0.000	0.000	0.000	0.000
384	B	384	THR	0	0.025	0.019	33.087	0.000	0.000	0.000	0.000	0.000	0.000
385	B	385	TYR	0	-0.021	-0.011	34.714	0.005	0.005	0.000	0.000	0.000	0.000
386	B	386	THR	0	0.020	0.001	33.539	0.006	0.006	0.000	0.000	0.000	0.000
387	B	387	ILE	0	-0.009	0.013	36.183	-0.003	-0.003	0.000	0.000	0.000	0.000
388	B	388	ALA	0	0.016	0.009	34.223	0.009	0.009	0.000	0.000	0.000	0.000
389	B	389	ASN	0	-0.012	-0.021	34.502	-0.010	-0.010	0.000	0.000	0.000	0.000
390	B	390	GLN	0	0.045	0.038	33.938	0.005	0.005	0.000	0.000	0.000	0.000
391	B	391	PHE	0	0.071	0.022	32.490	-0.003	-0.003	0.000	0.000	0.000	0.000
392	B	392	PRO	0	0.028	-0.003	34.678	0.001	0.001	0.000	0.000	0.000	0.000
393	B	393	LEU	0	0.054	0.042	34.500	-0.005	-0.005	0.000	0.000	0.000	0.000
394	B	394	ASN	0	0.074	0.035	30.405	-0.003	-0.003	0.000	0.000	0.000	0.000
395	B	395	LYS	1	0.890	0.968	34.517	-0.120	-0.120	0.000	0.000	0.000	0.000
396	B	396	LEU	0	0.073	0.028	37.274	-0.005	-0.005	0.000	0.000	0.000	0.000
397	B	397	THR	0	-0.008	-0.019	34.003	-0.001	-0.001	0.000	0.000	0.000	0.000
398	B	398	GLU	-1	-0.819	-0.879	34.022	0.141	0.141	0.000	0.000	0.000	0.000
399	B	399	LEU	0	-0.036	-0.011	36.473	-0.008	-0.008	0.000	0.000	0.000	0.000
400	B	400	LEU	0	0.053	0.018	39.563	-0.005	-0.005	0.000	0.000	0.000	0.000
401	B	401	ARG	1	0.765	0.845	33.565	-0.155	-0.155	0.000	0.000	0.000	0.000
402	B	402	HIS	0	-0.030	-0.024	36.526	-0.010	-0.010	0.000	0.000	0.000	0.000
403	B	403	ASP	-1	-0.797	-0.901	40.053	0.078	0.078	0.000	0.000	0.000	0.000
404	B	404	MET	0	-0.056	-0.009	39.833	-0.006	-0.006	0.000	0.000	0.000	0.000
405	B	405	ALA	0	-0.008	0.001	39.067	-0.004	-0.004	0.000	0.000	0.000	0.000
406	B	406	ALA	0	0.020	0.021	41.056	-0.006	-0.006	0.000	0.000	0.000	0.000
407	B	407	ALA	0	-0.077	-0.030	44.440	-0.006	-0.006	0.000	0.000	0.000	0.000
408	B	408	GLY	0	-0.022	-0.039	44.213	0.000	0.000	0.000	0.000	0.000	0.000
409	B	409	PHE	0	-0.058	-0.029	40.589	-0.002	-0.002	0.000	0.000	0.000	0.000
410	B	410	THR	0	-0.023	-0.025	35.685	-0.003	-0.003	0.000	0.000	0.000	0.000
411	B	411	GLU	-1	-0.841	-0.911	32.555	0.161	0.161	0.000	0.000	0.000	0.000
412	B	412	ALA	0	-0.026	-0.010	31.856	-0.003	-0.003	0.000	0.000	0.000	0.000
413	B	413	LEU	0	-0.012	-0.017	25.296	0.007	0.007	0.000	0.000	0.000	0.000
414	B	414	THR	0	-0.057	-0.018	27.165	0.012	0.012	0.000	0.000	0.000	0.000
415	B	415	PHE	0	0.032	0.018	21.369	0.018	0.018	0.000	0.000	0.000	0.000
416	B	416	ALA	0	0.041	-0.001	24.388	-0.020	-0.020	0.000	0.000	0.000	0.000
417	B	417	LEU	0	-0.032	-0.011	21.174	-0.001	-0.001	0.000	0.000	0.000	0.000
418	B	418	CYS	0	-0.016	-0.008	25.368	-0.015	-0.015	0.000	0.000	0.000	0.000
419	B	419	SER	0	0.003	0.013	27.631	0.010	0.010	0.000	0.000	0.000	0.000
420	B	420	GLN	0	0.035	0.000	29.780	-0.022	-0.022	0.000	0.000	0.000	0.000
421	B	421	GLU	-1	-0.815	-0.898	32.636	0.177	0.177	0.000	0.000	0.000	0.000
422	B	422	ASP	-1	-0.803	-0.907	31.040	0.209	0.209	0.000	0.000	0.000	0.000
423	B	423	ILE	0	-0.042	-0.046	32.750	-0.008	-0.008	0.000	0.000	0.000	0.000
424	B	424	ALA	0	-0.015	-0.007	35.460	-0.002	-0.002	0.000	0.000	0.000	0.000
425	B	425	ASP	-1	-0.781	-0.873	37.607	0.162	0.162	0.000	0.000	0.000	0.000
426	B	426	LYS	1	0.767	0.871	34.084	-0.190	-0.190	0.000	0.000	0.000	0.000
427	B	427	LEU	0	-0.085	-0.059	37.720	-0.007	-0.007	0.000	0.000	0.000	0.000
428	B	428	GLY	0	-0.008	0.012	41.350	-0.005	-0.005	0.000	0.000	0.000	0.000
429	B	429	VAL	0	-0.059	-0.038	41.131	-0.005	-0.005	0.000	0.000	0.000	0.000
430	B	430	ASP	-1	-0.733	-0.833	40.567	0.169	0.169	0.000	0.000	0.000	0.000
431	B	431	ILE	0	0.021	0.003	34.266	0.005	0.005	0.000	0.000	0.000	0.000
432	B	432	SER	0	-0.126	-0.086	36.850	0.010	0.010	0.000	0.000	0.000	0.000
433	B	433	ALA	0	-0.060	-0.038	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
434	B	434	THR	0	0.038	0.022	35.921	-0.001	-0.001	0.000	0.000	0.000	0.000
435	B	435	LYS	1	0.843	0.920	36.779	-0.195	-0.195	0.000	0.000	0.000	0.000
436	B	436	ALA	0	0.058	0.031	32.307	0.012	0.012	0.000	0.000	0.000	0.000
437	B	437	VAL	0	-0.004	-0.008	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
438	B	438	HIS	0	0.009	-0.008	28.436	0.011	0.011	0.000	0.000	0.000	0.000
439	B	439	ILE	0	-0.023	-0.004	21.956	0.019	0.019	0.000	0.000	0.000	0.000
440	B	440	SER	0	-0.011	-0.009	22.623	-0.031	-0.031	0.000	0.000	0.000	0.000
441	B	441	ASN	0	-0.045	-0.024	21.574	0.018	0.018	0.000	0.000	0.000	0.000
442	B	442	PRO	0	0.013	0.023	20.903	0.048	0.048	0.000	0.000	0.000	0.000
443	B	443	LYS	1	0.954	0.964	14.629	-0.785	-0.785	0.000	0.000	0.000	0.000
444	B	444	THR	0	0.043	0.033	20.692	-0.046	-0.046	0.000	0.000	0.000	0.000
445	B	445	ALA	0	0.072	0.029	23.416	0.010	0.010	0.000	0.000	0.000	0.000
446	B	446	GLU	-1	-0.924	-0.970	25.123	0.260	0.260	0.000	0.000	0.000	0.000
447	B	447	PHE	0	-0.035	-0.034	18.860	0.035	0.035	0.000	0.000	0.000	0.000
448	B	448	GLN	0	0.039	0.036	23.977	0.013	0.013	0.000	0.000	0.000	0.000
449	B	449	VAL	0	0.010	0.008	26.737	0.007	0.007	0.000	0.000	0.000	0.000
450	B	450	ALA	0	0.003	0.007	26.146	0.011	0.011	0.000	0.000	0.000	0.000
451	B	451	ARG	1	0.798	0.894	27.832	-0.291	-0.291	0.000	0.000	0.000	0.000
452	B	452	THR	0	0.026	0.021	30.537	0.003	0.003	0.000	0.000	0.000	0.000
453	B	453	THR	0	-0.057	-0.074	33.662	-0.014	-0.014	0.000	0.000	0.000	0.000
454	B	454	LEU	0	0.038	0.006	32.089	0.012	0.012	0.000	0.000	0.000	0.000
455	B	455	LEU	0	-0.006	0.013	34.651	-0.003	-0.003	0.000	0.000	0.000	0.000
456	B	456	PRO	0	0.045	0.018	33.608	-0.004	-0.004	0.000	0.000	0.000	0.000
457	B	457	GLY	0	0.032	0.005	31.840	-0.005	-0.005	0.000	0.000	0.000	0.000
458	B	458	LEU	0	0.024	0.017	32.487	-0.008	-0.008	0.000	0.000	0.000	0.000
459	B	459	LEU	0	0.013	0.003	35.114	-0.010	-0.010	0.000	0.000	0.000	0.000
460	B	460	LYS	1	0.863	0.927	29.529	-0.236	-0.236	0.000	0.000	0.000	0.000
461	B	461	THR	0	-0.013	-0.004	32.140	0.000	0.000	0.000	0.000	0.000	0.000
462	B	462	ILE	0	-0.011	-0.005	33.505	-0.010	-0.010	0.000	0.000	0.000	0.000
463	B	463	ALA	0	-0.010	0.006	35.032	-0.009	-0.009	0.000	0.000	0.000	0.000
464	B	464	ALA	0	-0.019	-0.010	31.891	-0.009	-0.009	0.000	0.000	0.000	0.000
465	B	465	ASN	0	-0.096	-0.063	32.766	-0.015	-0.015	0.000	0.000	0.000	0.000
466	B	466	ARG	1	0.902	0.939	36.183	-0.102	-0.102	0.000	0.000	0.000	0.000
467	B	467	LYS	1	0.910	0.952	35.143	-0.078	-0.078	0.000	0.000	0.000	0.000
468	B	468	MET	0	-0.051	-0.017	37.519	-0.008	-0.008	0.000	0.000	0.000	0.000
469	B	469	PRO	0	-0.007	-0.015	40.405	0.000	0.000	0.000	0.000	0.000	0.000
470	B	470	LEU	0	-0.023	-0.020	43.954	0.004	0.004	0.000	0.000	0.000	0.000
471	B	471	PRO	0	-0.011	0.028	45.772	0.002	0.002	0.000	0.000	0.000	0.000
472	B	472	LEU	0	0.035	0.018	38.964	0.000	0.000	0.000	0.000	0.000	0.000
473	B	473	LYS	1	0.850	0.945	41.566	-0.079	-0.079	0.000	0.000	0.000	0.000
474	B	474	LEU	0	0.032	0.021	35.548	0.000	0.000	0.000	0.000	0.000	0.000
475	B	475	PHE	0	0.033	-0.002	37.039	-0.003	-0.003	0.000	0.000	0.000	0.000
476	B	476	GLU	-1	-0.759	-0.831	30.545	0.230	0.230	0.000	0.000	0.000	0.000
477	B	477	ILE	0	-0.019	-0.009	33.980	-0.005	-0.005	0.000	0.000	0.000	0.000
478	B	478	SER	0	-0.037	-0.030	30.073	0.010	0.010	0.000	0.000	0.000	0.000
479	B	479	ASP	-1	-0.826	-0.895	29.079	0.265	0.265	0.000	0.000	0.000	0.000
480	B	480	ILE	0	-0.044	-0.001	30.602	0.008	0.008	0.000	0.000	0.000	0.000
481	B	481	VAL	0	0.013	0.008	28.370	-0.002	-0.002	0.000	0.000	0.000	0.000
482	B	482	ILE	0	0.010	0.004	31.030	-0.014	-0.014	0.000	0.000	0.000	0.000
483	B	483	LYS	1	0.956	0.992	32.266	-0.236	-0.236	0.000	0.000	0.000	0.000
484	B	484	ASP	-1	-0.838	-0.929	33.839	0.196	0.196	0.000	0.000	0.000	0.000
485	B	485	SER	0	-0.001	-0.010	34.780	0.008	0.008	0.000	0.000	0.000	0.000
486	B	486	ASN	0	-0.044	-0.014	36.975	0.001	0.001	0.000	0.000	0.000	0.000
487	B	487	THR	0	-0.010	-0.017	32.203	0.000	0.000	0.000	0.000	0.000	0.000
488	B	488	ASP	-1	-0.899	-0.950	28.926	0.325	0.325	0.000	0.000	0.000	0.000
489	B	489	VAL	0	-0.006	0.009	25.861	0.011	0.011	0.000	0.000	0.000	0.000
490	B	490	GLY	0	0.019	0.020	28.903	0.009	0.009	0.000	0.000	0.000	0.000
491	B	491	ALA	0	-0.057	-0.028	29.117	-0.013	-0.013	0.000	0.000	0.000	0.000
492	B	492	LYS	1	0.830	0.909	30.928	-0.213	-0.213	0.000	0.000	0.000	0.000
493	B	493	ASN	0	-0.031	-0.023	27.421	0.004	0.004	0.000	0.000	0.000	0.000
494	B	494	TYR	0	-0.044	-0.023	31.663	-0.019	-0.019	0.000	0.000	0.000	0.000
495	B	495	ARG	1	0.863	0.905	30.478	-0.222	-0.222	0.000	0.000	0.000	0.000
496	B	496	HIS	0	0.032	0.016	35.177	-0.014	-0.014	0.000	0.000	0.000	0.000
497	B	497	LEU	0	0.000	0.019	36.192	0.006	0.006	0.000	0.000	0.000	0.000
498	B	498	CYS	0	-0.072	-0.053	37.147	-0.006	-0.006	0.000	0.000	0.000	0.000
499	B	499	ALA	0	0.039	0.018	38.277	0.002	0.002	0.000	0.000	0.000	0.000
500	B	500	VAL	0	0.001	-0.018	39.272	0.000	0.000	0.000	0.000	0.000	0.000
501	B	501	TYR	0	0.008	0.007	42.053	-0.004	-0.004	0.000	0.000	0.000	0.000
502	B	502	TYR	0	0.077	0.036	42.558	0.000	0.000	0.000	0.000	0.000	0.000
503	B	503	ASN	0	0.063	0.029	44.562	-0.005	-0.005	0.000	0.000	0.000	0.000
504	B	504	LYS	1	0.953	0.960	47.680	-0.054	-0.054	0.000	0.000	0.000	0.000
505	B	505	ASN	0	0.000	0.007	50.692	-0.002	-0.002	0.000	0.000	0.000	0.000
506	B	506	PRO	0	0.015	0.019	49.187	0.001	0.001	0.000	0.000	0.000	0.000
507	B	507	GLY	0	0.089	0.021	49.062	-0.003	-0.003	0.000	0.000	0.000	0.000
508	B	508	PHE	0	0.005	0.011	50.418	0.002	0.002	0.000	0.000	0.000	0.000
509	B	509	GLU	-1	-0.843	-0.927	51.412	0.071	0.071	0.000	0.000	0.000	0.000
510	B	510	ILE	0	0.004	0.017	49.488	0.000	0.000	0.000	0.000	0.000	0.000
511	B	511	ILE	0	-0.072	-0.036	44.643	0.002	0.002	0.000	0.000	0.000	0.000
512	B	512	HIS	0	-0.036	-0.015	48.721	0.004	0.004	0.000	0.000	0.000	0.000
513	B	513	GLY	0	0.027	0.006	51.339	0.001	0.001	0.000	0.000	0.000	0.000
514	B	514	LEU	0	-0.030	-0.011	43.748	0.000	0.000	0.000	0.000	0.000	0.000
515	B	515	LEU	0	0.013	0.002	47.581	0.003	0.003	0.000	0.000	0.000	0.000
516	B	516	ASP	-1	-0.803	-0.888	48.548	0.081	0.081	0.000	0.000	0.000	0.000
517	B	517	ARG	1	0.818	0.922	47.677	-0.079	-0.079	0.000	0.000	0.000	0.000
518	B	518	ILE	0	0.043	0.004	44.037	0.001	0.001	0.000	0.000	0.000	0.000
519	B	519	MET	0	-0.034	-0.006	46.758	0.003	0.003	0.000	0.000	0.000	0.000
520	B	520	GLN	0	0.012	0.005	49.743	0.000	0.000	0.000	0.000	0.000	0.000
521	B	521	LEU	0	-0.087	-0.038	46.099	-0.002	-0.002	0.000	0.000	0.000	0.000
522	B	522	LEU	0	-0.114	-0.054	44.030	0.002	0.002	0.000	0.000	0.000	0.000
523	B	523	ASP	-1	-0.948	-0.957	48.141	0.079	0.079	0.000	0.000	0.000	0.000
524	B	524	VAL	0	-0.058	-0.023	49.361	0.001	0.001	0.000	0.000	0.000	0.000
525	B	525	PRO	0	0.013	0.005	52.390	-0.001	-0.001	0.000	0.000	0.000	0.000
526	B	526	PRO	0	0.018	0.008	55.414	0.003	0.003	0.000	0.000	0.000	0.000
527	B	527	GLY	0	-0.026	-0.014	56.895	-0.003	-0.003	0.000	0.000	0.000	0.000
528	B	528	GLU	-1	-0.816	-0.911	57.349	0.086	0.086	0.000	0.000	0.000	0.000
529	B	529	ASP	-1	-0.868	-0.936	59.070	0.069	0.069	0.000	0.000	0.000	0.000
530	B	530	LYS	1	0.905	0.970	59.410	-0.063	-0.063	0.000	0.000	0.000	0.000
531	B	531	GLY	0	-0.028	-0.019	56.597	0.001	0.001	0.000	0.000	0.000	0.000
532	B	532	GLY	0	-0.003	-0.001	54.206	0.003	0.003	0.000	0.000	0.000	0.000
533	B	533	TYR	0	-0.065	-0.081	51.720	0.004	0.004	0.000	0.000	0.000	0.000
534	B	534	VAL	0	-0.056	-0.037	53.222	-0.005	-0.005	0.000	0.000	0.000	0.000
535	B	535	ILE	0	0.017	0.020	52.740	0.004	0.004	0.000	0.000	0.000	0.000
536	B	536	LYS	1	0.795	0.886	53.676	-0.091	-0.091	0.000	0.000	0.000	0.000
537	B	537	ALA	0	-0.002	-0.008	54.002	0.003	0.003	0.000	0.000	0.000	0.000
538	B	538	SER	0	-0.009	-0.013	51.670	-0.001	-0.001	0.000	0.000	0.000	0.000
539	B	539	GLU	-1	-0.853	-0.930	52.103	0.091	0.091	0.000	0.000	0.000	0.000
540	B	540	GLY	0	0.022	-0.004	48.099	0.005	0.005	0.000	0.000	0.000	0.000
541	B	541	PRO	0	-0.020	0.001	45.161	-0.004	-0.004	0.000	0.000	0.000	0.000
542	B	542	ALA	0	0.025	0.020	43.520	0.001	0.001	0.000	0.000	0.000	0.000
543	B	543	PHE	0	-0.070	-0.049	44.476	0.000	0.000	0.000	0.000	0.000	0.000
544	B	544	PHE	0	-0.006	0.004	48.345	-0.003	-0.003	0.000	0.000	0.000	0.000
545	B	545	PRO	0	0.063	0.022	51.466	-0.001	-0.001	0.000	0.000	0.000	0.000
546	B	546	GLY	0	-0.021	0.000	54.258	-0.003	-0.003	0.000	0.000	0.000	0.000
547	B	547	ARG	1	0.874	0.941	52.759	-0.075	-0.075	0.000	0.000	0.000	0.000
548	B	548	CYS	0	0.006	0.012	49.915	0.005	0.005	0.000	0.000	0.000	0.000
549	B	549	ALA	0	-0.002	0.000	50.487	-0.004	-0.004	0.000	0.000	0.000	0.000
550	B	550	GLU	-1	-0.850	-0.888	48.500	0.119	0.119	0.000	0.000	0.000	0.000
551	B	551	ILE	0	-0.036	-0.016	47.613	-0.005	-0.005	0.000	0.000	0.000	0.000
552	B	552	PHE	0	0.015	0.016	48.818	0.005	0.005	0.000	0.000	0.000	0.000
553	B	553	ALA	0	0.060	0.027	49.056	-0.005	-0.005	0.000	0.000	0.000	0.000
554	B	554	ARG	1	0.920	0.971	47.517	-0.103	-0.103	0.000	0.000	0.000	0.000
555	B	555	GLY	0	0.004	0.007	49.617	0.004	0.004	0.000	0.000	0.000	0.000
556	B	556	GLN	0	-0.034	-0.018	43.964	0.004	0.004	0.000	0.000	0.000	0.000
557	B	557	SER	0	-0.034	-0.030	46.927	-0.001	-0.001	0.000	0.000	0.000	0.000
558	B	558	VAL	0	-0.047	-0.022	44.261	0.007	0.007	0.000	0.000	0.000	0.000
559	B	559	GLY	0	0.055	-0.002	43.475	0.009	0.009	0.000	0.000	0.000	0.000
560	B	560	LYS	1	0.847	0.960	39.864	-0.160	-0.160	0.000	0.000	0.000	0.000
561	B	561	LEU	0	-0.007	-0.007	45.278	0.003	0.003	0.000	0.000	0.000	0.000
562	B	562	GLY	0	0.042	0.016	47.459	-0.003	-0.003	0.000	0.000	0.000	0.000
563	B	563	VAL	0	-0.063	-0.033	47.521	0.001	0.001	0.000	0.000	0.000	0.000
564	B	564	LEU	0	-0.018	-0.005	42.105	0.000	0.000	0.000	0.000	0.000	0.000
565	B	565	HIS	0	0.048	0.005	46.371	-0.008	-0.008	0.000	0.000	0.000	0.000
566	B	566	PRO	0	0.022	-0.004	46.352	0.004	0.004	0.000	0.000	0.000	0.000
567	B	567	ASP	-1	-0.812	-0.878	45.571	0.102	0.102	0.000	0.000	0.000	0.000
568	B	568	VAL	0	0.017	0.016	41.861	0.003	0.003	0.000	0.000	0.000	0.000
569	B	569	ILE	0	-0.051	-0.018	41.683	0.004	0.004	0.000	0.000	0.000	0.000
570	B	570	THR	0	-0.017	-0.012	42.645	0.000	0.000	0.000	0.000	0.000	0.000
571	B	571	LYS	1	0.850	0.921	40.394	-0.118	-0.118	0.000	0.000	0.000	0.000
572	B	572	PHE	0	-0.064	-0.022	34.844	0.009	0.009	0.000	0.000	0.000	0.000
573	B	573	GLU	-1	-0.928	-0.963	36.683	0.118	0.118	0.000	0.000	0.000	0.000
574	B	574	LEU	0	-0.061	-0.004	38.573	-0.004	-0.004	0.000	0.000	0.000	0.000
575	B	575	THR	0	-0.044	-0.037	41.839	-0.003	-0.003	0.000	0.000	0.000	0.000
576	B	576	MET	0	-0.052	-0.010	45.087	-0.003	-0.003	0.000	0.000	0.000	0.000
577	B	577	PRO	0	0.019	0.026	45.963	0.005	0.005	0.000	0.000	0.000	0.000
578	B	578	CYS	0	-0.033	-0.035	43.476	0.003	0.003	0.000	0.000	0.000	0.000
579	B	579	SER	0	-0.004	-0.002	46.038	0.000	0.000	0.000	0.000	0.000	0.000
580	B	580	SER	0	0.041	0.014	42.323	0.002	0.002	0.000	0.000	0.000	0.000
581	B	581	LEU	0	0.028	0.009	42.841	-0.005	-0.005	0.000	0.000	0.000	0.000
582	B	582	GLU	-1	-0.773	-0.862	37.545	0.180	0.180	0.000	0.000	0.000	0.000
583	B	583	ILE	0	0.045	0.038	41.679	-0.001	-0.001	0.000	0.000	0.000	0.000
584	B	584	ASN	0	0.055	0.031	39.268	0.011	0.011	0.000	0.000	0.000	0.000
585	B	585	ILE	0	0.006	-0.020	37.490	-0.006	-0.006	0.000	0.000	0.000	0.000
586	B	586	GLY	0	0.008	0.014	39.375	-0.003	-0.003	0.000	0.000	0.000	0.000
587	B	587	PRO	0	-0.044	-0.034	40.071	-0.003	-0.003	0.000	0.000	0.000	0.000
588	B	588	PHE	0	-0.027	-0.014	43.173	-0.007	-0.007	0.000	0.000	0.000	0.000
589	B	589	LEU	0	-0.020	0.011	38.517	-0.006	-0.006	0.000	0.000	0.000	0.000

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