FMO DATABASE

FMODB ID: 3M3KL

Calculation Name: 1GQI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: cobalt (ii) ion | 1,2-ethanediol | magnesium ion

Ligand 3-letter code: CO | EDO | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GQI

Chain ID: A

ChEMBL ID:

UniProt ID: B3PC73

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	708
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-18563858.897237
FMO2-HF: Nuclear repulsion	18284165.790085
FMO2-HF: Total energy	-279693.107152
FMO2-MP2: Total energy	-280519.511466

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
-61.384	-66.394	38.694	-15.675	-18.009	0.085

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / 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	A	7	GLY	0	0.044	0.016	3.349	1.208	4.302	-0.022	-1.521	-1.552	-0.001
9	A	13	ARG	1	0.835	0.908	1.788	-66.121	-73.491	20.048	-6.412	-6.266	0.079
11	A	15	GLN	0	-0.042	-0.035	1.756	-12.314	-18.908	13.606	-3.856	-3.156	0.042
485	A	489	PHE	0	-0.039	-0.022	5.111	5.787	5.964	-0.001	-0.004	-0.171	0.000
486	A	490	SER	0	0.046	0.020	5.492	3.293	3.413	-0.001	-0.002	-0.117	0.000
634	A	638	ASP	-1	-0.781	-0.874	2.431	-12.650	-9.809	3.172	-2.595	-3.418	-0.030
635	A	639	ALA	0	0.083	0.017	4.467	-0.750	-0.636	-0.001	-0.022	-0.091	0.000
636	A	640	ALA	0	-0.026	0.002	3.640	0.825	0.987	0.002	-0.036	-0.128	0.000
637	A	641	ARG	1	0.838	0.879	2.376	-11.512	-9.066	1.891	-1.227	-3.110	-0.005
4	A	8	TYR	0	-0.033	-0.035	5.303	1.143	1.143	0.000	0.000	0.000	0.000
5	A	9	ASP	-1	-0.896	-0.945	5.695	5.757	5.757	0.000	0.000	0.000	0.000
6	A	10	MET	0	-0.078	-0.028	7.074	0.369	0.369	0.000	0.000	0.000	0.000
7	A	11	TRP	0	0.043	0.014	6.276	3.990	3.990	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.057	-0.031	8.709	0.315	0.315	0.000	0.000	0.000	0.000
10	A	14	TYR	0	-0.055	-0.048	6.479	0.066	0.066	0.000	0.000	0.000	0.000
12	A	16	PRO	0	-0.005	0.005	7.406	-1.018	-1.018	0.000	0.000	0.000	0.000
13	A	17	ILE	0	-0.034	-0.017	9.718	0.693	0.693	0.000	0.000	0.000	0.000
14	A	18	ALA	0	0.043	0.016	9.983	-0.823	-0.823	0.000	0.000	0.000	0.000
15	A	19	ASP	-1	-0.833	-0.903	11.912	2.028	2.028	0.000	0.000	0.000	0.000
16	A	20	GLN	0	0.026	-0.014	14.522	-0.316	-0.316	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.005	0.009	17.639	-0.249	-0.249	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.005	0.005	16.805	-0.130	-0.130	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.018	0.019	14.480	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	24	LYS	1	0.850	0.901	17.169	-2.093	-2.093	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.055	-0.025	20.653	-0.272	-0.272	0.000	0.000	0.000	0.000
22	A	26	TYR	0	0.056	-0.012	15.912	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	27	GLN	0	-0.008	-0.009	17.637	-0.365	-0.365	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.901	0.959	20.970	-1.594	-1.594	0.000	0.000	0.000	0.000
25	A	29	GLN	0	-0.022	-0.018	22.813	0.005	0.005	0.000	0.000	0.000	0.000
26	A	30	ILE	0	0.004	0.011	20.378	-0.109	-0.109	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.771	0.884	22.194	-1.150	-1.150	0.000	0.000	0.000	0.000
28	A	32	HIS	0	-0.041	-0.023	24.645	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.022	0.016	21.389	0.095	0.095	0.000	0.000	0.000	0.000
30	A	34	HIS	0	-0.040	-0.011	25.147	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	35	VAL	0	0.013	-0.020	25.590	0.092	0.092	0.000	0.000	0.000	0.000
32	A	36	ALA	0	0.012	0.013	28.930	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	37	GLY	0	0.016	0.023	31.115	-0.055	-0.055	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.880	-0.945	30.085	0.606	0.606	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.014	-0.027	30.163	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	40	PRO	0	0.015	-0.011	27.827	0.063	0.063	0.000	0.000	0.000	0.000
37	A	41	THR	0	-0.004	-0.002	25.486	0.028	0.028	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.031	0.001	25.040	0.143	0.143	0.000	0.000	0.000	0.000
39	A	43	ASN	0	-0.005	-0.015	25.211	0.136	0.136	0.000	0.000	0.000	0.000
40	A	44	ALA	0	-0.005	0.008	21.670	0.083	0.083	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.013	0.001	20.521	0.213	0.213	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.003	-0.001	20.935	0.210	0.210	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.000	-0.001	19.597	0.110	0.110	0.000	0.000	0.000	0.000
44	A	48	GLU	-1	-0.712	-0.807	14.190	3.422	3.422	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.011	-0.002	16.298	0.456	0.456	0.000	0.000	0.000	0.000
46	A	50	GLN	0	0.031	0.031	17.908	0.158	0.158	0.000	0.000	0.000	0.000
47	A	51	ARG	1	0.870	0.947	11.666	-2.334	-2.334	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.038	0.016	13.006	0.526	0.526	0.000	0.000	0.000	0.000
49	A	53	LEU	0	-0.006	-0.020	13.452	0.521	0.521	0.000	0.000	0.000	0.000
50	A	54	SER	0	-0.019	-0.022	15.672	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	55	GLY	0	0.009	0.023	11.421	-0.199	-0.199	0.000	0.000	0.000	0.000
52	A	56	LEU	0	0.000	0.001	10.473	0.211	0.211	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.012	-0.021	12.390	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	58	ASN	0	-0.028	-0.001	13.806	-0.408	-0.408	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.923	0.971	14.828	-2.134	-2.134	0.000	0.000	0.000	0.000
56	A	60	PRO	0	0.009	-0.002	17.876	0.163	0.163	0.000	0.000	0.000	0.000
57	A	61	ILE	0	-0.037	-0.007	19.116	-0.122	-0.122	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.036	-0.027	20.427	0.050	0.050	0.000	0.000	0.000	0.000
59	A	63	ALA	0	0.032	0.014	23.137	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.873	0.932	24.974	-0.972	-0.972	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.817	-0.879	28.784	0.721	0.721	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.839	-0.928	30.083	0.737	0.737	0.000	0.000	0.000	0.000
63	A	67	LYS	1	0.951	0.965	33.752	-0.550	-0.550	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.024	0.020	31.835	0.013	0.013	0.000	0.000	0.000	0.000
65	A	69	LYS	1	0.872	0.930	30.589	-0.816	-0.816	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.802	-0.898	31.670	0.976	0.976	0.000	0.000	0.000	0.000
67	A	71	TYR	0	-0.013	-0.009	27.033	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.012	-0.006	26.769	0.066	0.066	0.000	0.000	0.000	0.000
69	A	73	LEU	0	0.018	0.018	21.650	0.011	0.011	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.022	-0.020	25.608	-0.063	-0.063	0.000	0.000	0.000	0.000
71	A	75	ILE	0	0.004	0.001	24.618	0.043	0.043	0.000	0.000	0.000	0.000
72	A	76	GLY	0	0.027	0.000	28.064	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	77	THR	0	0.010	0.012	30.672	0.040	0.040	0.000	0.000	0.000	0.000
74	A	78	PRO	0	-0.013	-0.026	33.595	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	79	ASP	-1	-0.902	-0.942	37.191	0.585	0.585	0.000	0.000	0.000	0.000
76	A	80	ASN	0	-0.025	-0.005	31.303	0.001	0.001	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.057	0.024	32.452	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	82	PRO	0	0.050	0.017	35.049	0.012	0.012	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.052	-0.015	33.112	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	84	ILE	0	0.009	0.013	30.895	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	ALA	0	0.011	0.013	34.976	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	86	SER	0	-0.092	-0.052	37.807	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.025	-0.021	34.036	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	88	ASN	0	-0.065	-0.026	38.472	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.002	0.001	34.281	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	90	GLY	0	0.042	0.024	38.458	0.004	0.004	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.916	-0.960	39.574	0.617	0.617	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.804	0.863	34.114	-0.919	-0.919	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.013	0.002	32.742	0.056	0.056	0.000	0.000	0.000	0.000
90	A	94	GLN	0	0.053	0.027	35.733	0.014	0.014	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.015	-0.010	37.602	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	96	LEU	0	-0.058	-0.008	31.690	0.016	0.016	0.000	0.000	0.000	0.000
93	A	97	GLY	0	0.030	0.019	33.248	0.030	0.030	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.017	-0.008	34.118	0.030	0.030	0.000	0.000	0.000	0.000
95	A	99	GLU	-1	-0.769	-0.836	28.549	0.978	0.978	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.040	0.024	28.503	0.104	0.104	0.000	0.000	0.000	0.000
97	A	101	TYR	0	-0.076	-0.054	23.537	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.012	-0.021	29.043	0.004	0.004	0.000	0.000	0.000	0.000
99	A	103	LEU	0	-0.040	-0.006	22.714	0.025	0.025	0.000	0.000	0.000	0.000
100	A	104	GLU	-1	-0.763	-0.828	26.915	1.023	1.023	0.000	0.000	0.000	0.000
101	A	105	GLN	0	-0.017	-0.006	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	106	THR	0	0.013	0.000	29.429	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	107	ARG	1	0.829	0.902	32.669	-0.859	-0.859	0.000	0.000	0.000	0.000
104	A	108	ILE	0	0.089	0.057	33.235	-0.034	-0.034	0.000	0.000	0.000	0.000
105	A	109	ASN	0	0.012	-0.004	36.438	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	110	LYS	1	0.955	0.961	38.723	-0.600	-0.600	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.841	0.955	33.212	-0.732	-0.732	0.000	0.000	0.000	0.000
108	A	112	HIS	0	-0.041	-0.041	30.896	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.020	-0.016	29.194	0.010	0.010	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.037	0.020	24.420	0.006	0.006	0.000	0.000	0.000	0.000
111	A	115	ILE	0	-0.028	-0.012	27.344	-0.019	-0.019	0.000	0.000	0.000	0.000
112	A	116	VAL	0	-0.007	-0.008	23.513	0.100	0.100	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.039	0.026	26.803	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	118	ALA	0	0.003	-0.003	29.128	0.060	0.060	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.015	-0.028	31.228	-0.069	-0.069	0.000	0.000	0.000	0.000
116	A	120	SER	0	0.005	-0.024	31.137	-0.031	-0.031	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.755	-0.865	29.061	0.873	0.873	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.022	0.010	26.000	0.090	0.090	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.063	0.045	25.859	0.115	0.115	0.000	0.000	0.000	0.000
120	A	124	VAL	0	-0.039	-0.017	25.721	0.128	0.128	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.005	0.032	20.571	0.175	0.175	0.000	0.000	0.000	0.000
122	A	126	TYR	0	-0.015	-0.021	21.572	0.244	0.244	0.000	0.000	0.000	0.000
123	A	127	GLY	0	0.036	0.018	21.695	0.200	0.200	0.000	0.000	0.000	0.000
124	A	128	SER	0	-0.030	-0.044	20.542	0.151	0.151	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.019	0.012	15.166	0.299	0.299	0.000	0.000	0.000	0.000
126	A	130	HIS	0	-0.024	0.021	17.340	0.287	0.287	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.005	-0.004	18.923	0.185	0.185	0.000	0.000	0.000	0.000
128	A	132	LEU	0	-0.012	-0.007	14.536	0.178	0.178	0.000	0.000	0.000	0.000
129	A	133	ARG	1	0.985	1.004	14.378	-2.505	-2.505	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.020	0.011	15.237	0.259	0.259	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.001	0.007	14.061	0.104	0.104	0.000	0.000	0.000	0.000
132	A	136	GLN	0	-0.012	-0.020	9.307	-0.949	-0.949	0.000	0.000	0.000	0.000
133	A	137	THR	0	-0.054	-0.035	11.403	0.623	0.623	0.000	0.000	0.000	0.000
134	A	138	GLN	0	-0.017	-0.014	12.799	0.179	0.179	0.000	0.000	0.000	0.000
135	A	139	HIS	0	0.013	0.013	15.766	-0.706	-0.706	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.015	0.003	19.168	0.071	0.071	0.000	0.000	0.000	0.000
137	A	141	LEU	0	0.030	0.004	20.249	-0.065	-0.065	0.000	0.000	0.000	0.000
138	A	142	GLU	-1	-0.867	-0.908	23.577	1.270	1.270	0.000	0.000	0.000	0.000
139	A	143	LYS	1	0.896	0.934	26.795	-1.060	-1.060	0.000	0.000	0.000	0.000
140	A	144	LEU	0	-0.006	0.020	23.903	-0.050	-0.050	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.028	-0.050	27.616	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.008	0.009	23.983	0.002	0.002	0.000	0.000	0.000	0.000
143	A	147	SER	0	0.023	0.010	28.485	0.018	0.018	0.000	0.000	0.000	0.000
144	A	148	SER	0	-0.014	0.002	26.626	0.043	0.043	0.000	0.000	0.000	0.000
145	A	149	ALA	0	0.047	0.014	28.609	-0.027	-0.027	0.000	0.000	0.000	0.000
146	A	150	PRO	0	-0.056	0.012	27.622	0.025	0.025	0.000	0.000	0.000	0.000
147	A	151	ARG	1	0.727	0.803	29.115	-1.057	-1.057	0.000	0.000	0.000	0.000
148	A	152	LEU	0	-0.033	-0.007	28.985	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	153	GLN	0	0.032	0.020	30.357	0.051	0.051	0.000	0.000	0.000	0.000
150	A	154	HIS	0	-0.027	-0.025	30.661	0.037	0.037	0.000	0.000	0.000	0.000
151	A	155	ARG	1	0.731	0.847	25.643	-1.093	-1.093	0.000	0.000	0.000	0.000
152	A	156	VAL	0	0.017	0.007	25.806	0.048	0.048	0.000	0.000	0.000	0.000
153	A	157	VAL	0	0.020	0.012	20.941	0.021	0.021	0.000	0.000	0.000	0.000
154	A	158	ASN	0	-0.039	-0.036	24.307	-0.112	-0.112	0.000	0.000	0.000	0.000
155	A	159	HIS	0	0.053	0.053	20.348	0.150	0.150	0.000	0.000	0.000	0.000
156	A	160	TRP	0	-0.011	-0.013	25.258	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.751	-0.853	23.326	-0.211	-0.211	0.000	0.000	0.000	0.000
158	A	162	ASN	0	0.005	0.018	26.443	0.090	0.090	0.000	0.000	0.000	0.000
159	A	163	LEU	0	-0.003	-0.005	28.166	-0.045	-0.045	0.000	0.000	0.000	0.000
160	A	164	ASN	0	-0.024	-0.012	29.606	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	165	ARG	1	0.835	0.914	20.886	0.732	0.732	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.028	0.024	24.508	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	167	VAL	0	0.001	-0.004	22.241	0.069	0.069	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.821	-0.882	25.270	-0.169	-0.169	0.000	0.000	0.000	0.000
165	A	169	ARG	1	0.848	0.918	25.470	0.218	0.218	0.000	0.000	0.000	0.000
166	A	170	GLY	0	0.028	0.032	21.994	0.099	0.099	0.000	0.000	0.000	0.000
167	A	171	TYR	0	-0.013	-0.017	19.193	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.008	0.015	15.550	-0.138	-0.138	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.029	0.030	16.656	-0.105	-0.105	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.053	-0.026	18.718	0.184	0.184	0.000	0.000	0.000	0.000
171	A	175	SER	0	-0.003	-0.041	19.812	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.010	-0.002	16.376	-0.134	-0.134	0.000	0.000	0.000	0.000
173	A	177	TRP	0	0.013	0.011	20.105	-0.061	-0.061	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.799	-0.872	22.541	-0.789	-0.789	0.000	0.000	0.000	0.000
175	A	179	TRP	0	0.021	-0.015	24.417	0.031	0.031	0.000	0.000	0.000	0.000
176	A	180	GLY	0	-0.021	0.007	27.390	0.037	0.037	0.000	0.000	0.000	0.000
177	A	181	SER	0	-0.022	-0.040	24.685	0.039	0.039	0.000	0.000	0.000	0.000
178	A	182	LEU	0	0.001	0.035	25.410	0.043	0.043	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.008	-0.012	28.333	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	184	ASN	0	-0.018	-0.011	28.802	0.031	0.031	0.000	0.000	0.000	0.000
181	A	185	TYR	0	0.007	0.002	18.987	0.026	0.026	0.000	0.000	0.000	0.000
182	A	186	LEU	0	0.051	0.024	24.324	0.004	0.004	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.002	0.006	19.427	0.002	0.002	0.000	0.000	0.000	0.000
184	A	188	PRO	0	0.028	0.004	16.199	0.137	0.137	0.000	0.000	0.000	0.000
185	A	189	ARG	1	0.838	0.919	12.915	1.291	1.291	0.000	0.000	0.000	0.000
186	A	190	TYR	0	0.039	0.009	16.274	0.183	0.183	0.000	0.000	0.000	0.000
187	A	191	THR	0	0.030	0.020	17.978	0.161	0.161	0.000	0.000	0.000	0.000
188	A	192	ASP	-1	-0.831	-0.886	13.153	1.164	1.164	0.000	0.000	0.000	0.000
189	A	193	TYR	0	0.013	-0.001	15.018	0.392	0.392	0.000	0.000	0.000	0.000
190	A	194	ALA	0	0.000	0.013	16.884	0.160	0.160	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.761	0.828	11.335	-2.922	-2.922	0.000	0.000	0.000	0.000
192	A	196	ILE	0	0.014	0.012	11.937	0.255	0.255	0.000	0.000	0.000	0.000
193	A	197	ASN	0	0.004	-0.001	14.883	0.212	0.212	0.000	0.000	0.000	0.000
194	A	198	ALA	0	0.068	0.034	18.446	0.053	0.053	0.000	0.000	0.000	0.000
195	A	199	SER	0	-0.063	-0.035	15.159	0.193	0.193	0.000	0.000	0.000	0.000
196	A	200	LEU	0	-0.110	-0.044	15.537	0.159	0.159	0.000	0.000	0.000	0.000
197	A	201	GLY	0	0.004	0.009	18.989	-0.146	-0.146	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.056	-0.020	19.671	-0.155	-0.155	0.000	0.000	0.000	0.000
199	A	203	ASN	0	0.019	0.001	23.059	0.002	0.002	0.000	0.000	0.000	0.000
200	A	204	GLY	0	0.013	0.013	25.700	-0.092	-0.092	0.000	0.000	0.000	0.000
201	A	205	THR	0	-0.036	-0.026	23.617	0.032	0.032	0.000	0.000	0.000	0.000
202	A	206	VAL	0	-0.004	0.008	26.040	-0.055	-0.055	0.000	0.000	0.000	0.000
203	A	207	ILE	0	0.027	0.002	25.013	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	208	ASN	0	-0.019	-0.017	26.502	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	209	ASN	0	-0.018	-0.025	29.069	0.096	0.096	0.000	0.000	0.000	0.000
206	A	210	VAL	0	0.047	0.014	30.572	0.006	0.006	0.000	0.000	0.000	0.000
207	A	211	ASN	0	-0.049	-0.013	33.195	0.034	0.034	0.000	0.000	0.000	0.000
208	A	212	ALA	0	0.012	0.022	34.621	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.754	-0.863	34.160	-0.188	-0.188	0.000	0.000	0.000	0.000
210	A	214	PRO	0	0.038	0.007	36.003	0.018	0.018	0.000	0.000	0.000	0.000
211	A	215	ARG	1	0.871	0.909	34.309	0.247	0.247	0.000	0.000	0.000	0.000
212	A	216	VAL	0	0.019	0.022	32.594	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.014	0.008	35.291	0.022	0.022	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.004	-0.019	37.760	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	219	ASP	-1	-0.773	-0.850	37.708	-0.021	-0.021	0.000	0.000	0.000	0.000
216	A	220	GLN	0	-0.011	0.004	35.584	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	221	PHE	0	-0.006	-0.012	31.218	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	222	LEU	0	0.013	0.013	33.107	0.016	0.016	0.000	0.000	0.000	0.000
219	A	223	GLN	0	0.019	0.013	34.044	0.006	0.006	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.771	0.882	29.830	0.299	0.299	0.000	0.000	0.000	0.000
221	A	225	ILE	0	0.023	-0.002	29.083	0.007	0.007	0.000	0.000	0.000	0.000
222	A	226	ALA	0	0.028	0.016	29.723	0.050	0.050	0.000	0.000	0.000	0.000
223	A	227	ALA	0	0.025	0.019	28.316	0.041	0.041	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.042	-0.013	23.749	0.017	0.017	0.000	0.000	0.000	0.000
225	A	229	ALA	0	0.007	-0.004	25.691	0.083	0.083	0.000	0.000	0.000	0.000
226	A	230	ASP	-1	-0.867	-0.918	27.776	0.296	0.296	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.044	-0.017	22.670	0.053	0.053	0.000	0.000	0.000	0.000
228	A	232	PHE	0	-0.021	-0.031	21.868	0.120	0.120	0.000	0.000	0.000	0.000
229	A	233	ARG	1	0.846	0.892	24.409	-0.264	-0.264	0.000	0.000	0.000	0.000
230	A	234	PRO	0	-0.026	-0.004	24.039	0.060	0.060	0.000	0.000	0.000	0.000
231	A	235	TYR	0	0.007	-0.022	19.001	0.187	0.187	0.000	0.000	0.000	0.000
232	A	236	GLY	0	0.021	0.004	23.261	0.101	0.101	0.000	0.000	0.000	0.000
233	A	237	ILE	0	-0.091	-0.017	21.062	-0.045	-0.045	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.930	0.958	25.660	-0.565	-0.565	0.000	0.000	0.000	0.000
235	A	239	MET	0	-0.011	0.007	26.933	0.018	0.018	0.000	0.000	0.000	0.000
236	A	240	TYR	0	-0.013	0.007	29.516	0.010	0.010	0.000	0.000	0.000	0.000
237	A	241	LEU	0	0.001	-0.010	30.438	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	242	SER	0	0.006	-0.001	31.351	0.039	0.039	0.000	0.000	0.000	0.000
239	A	243	ILE	0	-0.051	-0.012	33.877	-0.038	-0.038	0.000	0.000	0.000	0.000
240	A	244	ASN	0	0.014	0.000	37.483	0.011	0.011	0.000	0.000	0.000	0.000
241	A	245	PHE	0	0.101	0.055	40.048	0.001	0.001	0.000	0.000	0.000	0.000
242	A	246	ASN	0	0.065	0.034	43.434	0.013	0.013	0.000	0.000	0.000	0.000
243	A	247	SER	0	-0.040	-0.036	41.688	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	248	PRO	0	0.016	0.002	43.958	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.859	0.941	47.411	0.013	0.013	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.054	-0.021	43.373	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	251	PHE	0	-0.049	-0.035	40.623	-0.016	-0.016	0.000	0.000	0.000	0.000
248	A	252	GLY	0	-0.004	0.013	46.150	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	253	ASP	-1	-0.858	-0.906	47.940	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.048	-0.029	50.845	0.008	0.008	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.790	-0.865	51.796	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	256	THR	0	0.004	-0.010	52.752	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	257	ALA	0	0.008	-0.016	47.935	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	258	ASP	-1	-0.757	-0.841	49.619	0.075	0.075	0.000	0.000	0.000	0.000
255	A	259	PRO	0	-0.014	-0.006	49.253	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.006	0.005	51.182	0.008	0.008	0.000	0.000	0.000	0.000
257	A	261	ASP	-1	-0.783	-0.866	54.230	0.035	0.035	0.000	0.000	0.000	0.000
258	A	262	PRO	0	0.030	0.000	53.987	0.003	0.003	0.000	0.000	0.000	0.000
259	A	263	ARG	1	0.756	0.832	54.331	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	264	VAL	0	-0.023	0.006	49.114	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	265	GLN	0	-0.024	-0.021	49.506	0.006	0.006	0.000	0.000	0.000	0.000
262	A	266	GLN	0	0.011	-0.003	49.801	0.015	0.015	0.000	0.000	0.000	0.000
263	A	267	TRP	0	-0.060	-0.037	42.959	0.007	0.007	0.000	0.000	0.000	0.000
264	A	268	TRP	0	0.052	0.002	41.065	0.003	0.003	0.000	0.000	0.000	0.000
265	A	269	LYS	1	0.909	0.966	45.143	-0.100	-0.100	0.000	0.000	0.000	0.000
266	A	270	THR	0	0.003	-0.003	46.459	0.011	0.011	0.000	0.000	0.000	0.000
267	A	271	ARG	1	0.835	0.937	41.675	-0.011	-0.011	0.000	0.000	0.000	0.000
268	A	272	ALA	0	0.026	0.016	41.706	0.002	0.002	0.000	0.000	0.000	0.000
269	A	273	GLN	0	0.000	-0.007	41.975	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	274	LYS	1	0.860	0.921	41.071	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	275	ILE	0	0.006	0.010	36.681	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	276	TYR	0	-0.007	-0.020	37.483	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	277	SER	0	-0.104	-0.053	39.694	0.004	0.004	0.000	0.000	0.000	0.000
274	A	278	TYR	0	-0.045	-0.052	35.995	-0.016	-0.016	0.000	0.000	0.000	0.000
275	A	279	ILE	0	-0.034	-0.017	32.223	0.012	0.012	0.000	0.000	0.000	0.000
276	A	280	PRO	0	0.031	0.009	35.560	0.019	0.019	0.000	0.000	0.000	0.000
277	A	281	ASP	-1	-0.822	-0.885	31.961	0.424	0.424	0.000	0.000	0.000	0.000
278	A	282	PHE	0	-0.002	0.003	33.096	0.042	0.042	0.000	0.000	0.000	0.000
279	A	283	GLY	0	0.009	0.010	32.958	0.008	0.008	0.000	0.000	0.000	0.000
280	A	284	GLY	0	0.014	0.005	33.926	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	PHE	0	-0.023	-0.028	34.775	-0.013	-0.013	0.000	0.000	0.000	0.000
282	A	286	LEU	0	-0.015	0.010	30.991	0.023	0.023	0.000	0.000	0.000	0.000
283	A	287	VAL	0	-0.003	-0.014	34.909	-0.041	-0.041	0.000	0.000	0.000	0.000
284	A	288	LYS	1	0.807	0.897	35.181	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	289	ALA	0	0.017	0.008	38.192	-0.021	-0.021	0.000	0.000	0.000	0.000
286	A	290	ASP	-1	-0.769	-0.872	41.976	0.085	0.085	0.000	0.000	0.000	0.000
287	A	291	SER	0	-0.018	-0.021	39.399	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	292	GLU	-1	-0.784	-0.875	36.457	0.024	0.024	0.000	0.000	0.000	0.000
289	A	293	GLY	0	0.003	0.001	40.061	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	294	GLN	0	-0.034	-0.004	37.975	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	295	PRO	0	-0.012	-0.004	41.360	0.012	0.012	0.000	0.000	0.000	0.000
292	A	296	GLY	0	0.009	-0.020	43.319	0.014	0.014	0.000	0.000	0.000	0.000
293	A	297	PRO	0	-0.017	0.002	45.686	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	298	GLN	0	0.010	0.012	48.112	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	299	GLY	0	-0.025	-0.004	48.943	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	300	TYR	0	-0.077	-0.064	48.513	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	301	GLY	0	-0.007	0.006	52.943	0.002	0.002	0.000	0.000	0.000	0.000
298	A	302	ARG	1	0.773	0.865	51.508	-0.065	-0.065	0.000	0.000	0.000	0.000
299	A	303	ASP	-1	-0.757	-0.884	50.729	0.149	0.149	0.000	0.000	0.000	0.000
300	A	304	HIS	0	0.037	-0.028	43.727	0.015	0.015	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.015	0.008	46.240	0.010	0.010	0.000	0.000	0.000	0.000
302	A	306	GLU	-1	-0.845	-0.927	48.210	0.115	0.115	0.000	0.000	0.000	0.000
303	A	307	GLY	0	-0.013	-0.020	47.037	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	308	ALA	0	0.007	0.005	43.526	0.000	0.000	0.000	0.000	0.000	0.000
305	A	309	ASN	0	0.011	-0.022	44.826	0.021	0.021	0.000	0.000	0.000	0.000
306	A	310	MET	0	-0.050	0.013	46.527	0.004	0.004	0.000	0.000	0.000	0.000
307	A	311	LEU	0	0.015	0.003	41.569	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	312	ALA	0	0.011	0.005	43.241	0.008	0.008	0.000	0.000	0.000	0.000
309	A	313	ALA	0	-0.014	-0.004	44.259	0.013	0.013	0.000	0.000	0.000	0.000
310	A	314	ALA	0	-0.038	-0.015	44.923	0.002	0.002	0.000	0.000	0.000	0.000
311	A	315	LEU	0	0.002	-0.002	39.128	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	LYS	1	0.915	0.979	42.556	-0.275	-0.275	0.000	0.000	0.000	0.000
313	A	317	PRO	0	-0.058	-0.038	44.664	0.015	0.015	0.000	0.000	0.000	0.000
314	A	318	PHE	0	-0.013	-0.004	40.856	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	319	GLY	0	-0.021	0.006	40.023	0.020	0.020	0.000	0.000	0.000	0.000
316	A	320	GLY	0	0.000	0.020	37.805	0.030	0.030	0.000	0.000	0.000	0.000
317	A	321	VAL	0	-0.051	-0.037	35.565	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	322	VAL	0	-0.004	-0.008	37.480	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	323	PHE	0	0.027	0.016	31.187	0.013	0.013	0.000	0.000	0.000	0.000
320	A	324	TRP	0	0.009	-0.015	36.282	-0.032	-0.032	0.000	0.000	0.000	0.000
321	A	325	ARG	1	0.801	0.863	32.505	-0.204	-0.204	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.001	0.008	37.439	-0.027	-0.027	0.000	0.000	0.000	0.000
323	A	327	PHE	0	-0.024	-0.003	35.801	0.002	0.002	0.000	0.000	0.000	0.000
324	A	328	VAL	0	0.002	0.008	38.284	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	329	TYR	0	-0.035	-0.050	38.153	0.006	0.006	0.000	0.000	0.000	0.000
326	A	330	HIS	1	0.859	0.948	43.471	-0.102	-0.102	0.000	0.000	0.000	0.000
327	A	331	PRO	0	0.001	-0.020	46.298	0.005	0.005	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.926	-0.953	47.688	0.056	0.056	0.000	0.000	0.000	0.000
329	A	333	ILE	0	-0.007	0.016	45.749	0.004	0.004	0.000	0.000	0.000	0.000
330	A	334	GLU	-1	-0.939	-0.975	48.910	0.090	0.090	0.000	0.000	0.000	0.000
331	A	335	ASP	-1	-0.766	-0.864	45.186	0.142	0.142	0.000	0.000	0.000	0.000
332	A	336	ARG	1	0.894	0.954	36.757	-0.080	-0.080	0.000	0.000	0.000	0.000
333	A	337	PHE	0	-0.021	-0.014	40.428	0.011	0.011	0.000	0.000	0.000	0.000
334	A	338	ARG	1	0.799	0.882	42.898	-0.142	-0.142	0.000	0.000	0.000	0.000
335	A	339	GLY	0	0.040	0.015	44.731	0.008	0.008	0.000	0.000	0.000	0.000
336	A	340	ALA	0	0.039	0.015	41.484	0.002	0.002	0.000	0.000	0.000	0.000
337	A	341	TYR	0	0.010	-0.011	43.515	0.004	0.004	0.000	0.000	0.000	0.000
338	A	342	ASP	-1	-0.745	-0.863	45.584	0.171	0.171	0.000	0.000	0.000	0.000
339	A	343	GLU	-1	-0.881	-0.931	46.041	0.111	0.111	0.000	0.000	0.000	0.000
340	A	344	PHE	0	-0.013	-0.020	42.894	0.002	0.002	0.000	0.000	0.000	0.000
341	A	345	MET	0	0.016	0.025	46.645	0.015	0.015	0.000	0.000	0.000	0.000
342	A	346	PRO	0	-0.053	-0.021	48.687	0.004	0.004	0.000	0.000	0.000	0.000
343	A	347	LEU	0	-0.043	-0.024	47.566	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	348	ASP	-1	-0.726	-0.830	47.046	0.304	0.304	0.000	0.000	0.000	0.000
345	A	349	GLY	0	-0.030	-0.022	47.748	-0.009	-0.009	0.000	0.000	0.000	0.000
346	A	350	LYS	1	0.820	0.915	49.392	-0.169	-0.169	0.000	0.000	0.000	0.000
347	A	351	PHE	0	0.003	0.008	45.023	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	352	ALA	0	0.025	0.014	46.326	0.009	0.009	0.000	0.000	0.000	0.000
349	A	353	ASP	-1	-0.898	-0.965	44.618	0.323	0.323	0.000	0.000	0.000	0.000
350	A	354	ASN	0	-0.119	-0.081	41.173	0.019	0.019	0.000	0.000	0.000	0.000
351	A	355	VAL	0	0.014	0.019	40.893	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	356	ILE	0	-0.022	-0.016	36.051	0.016	0.016	0.000	0.000	0.000	0.000
353	A	357	LEU	0	0.008	0.015	38.138	-0.013	-0.013	0.000	0.000	0.000	0.000
354	A	358	GLN	0	-0.053	-0.053	30.944	0.051	0.051	0.000	0.000	0.000	0.000
355	A	359	ILE	0	0.005	-0.006	34.906	-0.046	-0.046	0.000	0.000	0.000	0.000
356	A	360	LYS	1	0.885	0.955	31.784	-0.159	-0.159	0.000	0.000	0.000	0.000
357	A	361	ASN	0	0.036	0.011	30.512	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	362	GLY	0	0.010	0.013	33.011	0.013	0.013	0.000	0.000	0.000	0.000
359	A	363	PRO	0	-0.007	0.005	35.523	-0.009	-0.009	0.000	0.000	0.000	0.000
360	A	364	ILE	0	-0.075	-0.024	36.319	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	365	ASP	-1	-0.835	-0.921	32.578	0.101	0.101	0.000	0.000	0.000	0.000
362	A	366	PHE	0	-0.033	-0.005	28.414	-0.019	-0.019	0.000	0.000	0.000	0.000
363	A	367	GLN	0	0.012	0.000	29.076	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	368	PRO	0	-0.019	-0.012	28.087	0.051	0.051	0.000	0.000	0.000	0.000
365	A	369	ARG	1	0.816	0.844	29.215	-0.424	-0.424	0.000	0.000	0.000	0.000
366	A	370	GLU	-1	-0.793	-0.868	32.024	0.216	0.216	0.000	0.000	0.000	0.000
367	A	371	PRO	0	-0.009	0.015	34.659	0.043	0.043	0.000	0.000	0.000	0.000
368	A	372	PHE	0	0.052	0.010	36.213	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	373	SER	0	0.000	-0.014	36.537	-0.043	-0.043	0.000	0.000	0.000	0.000
370	A	374	ALA	0	0.020	0.013	38.755	0.019	0.019	0.000	0.000	0.000	0.000
371	A	375	LEU	0	0.016	0.010	40.700	0.008	0.008	0.000	0.000	0.000	0.000
372	A	376	PHE	0	-0.004	-0.011	34.650	0.005	0.005	0.000	0.000	0.000	0.000
373	A	377	ALA	0	-0.005	-0.017	40.211	0.016	0.016	0.000	0.000	0.000	0.000
374	A	378	GLY	0	-0.004	-0.006	43.273	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	379	MET	0	-0.046	-0.026	42.986	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	380	SER	0	-0.036	-0.020	44.125	0.020	0.020	0.000	0.000	0.000	0.000
377	A	381	ARG	1	0.832	0.909	46.743	-0.243	-0.243	0.000	0.000	0.000	0.000
378	A	382	THR	0	0.017	-0.018	42.712	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	383	ASN	0	-0.015	0.007	39.537	0.031	0.031	0.000	0.000	0.000	0.000
380	A	384	MET	0	-0.014	0.011	37.754	-0.026	-0.026	0.000	0.000	0.000	0.000
381	A	385	MET	0	-0.043	-0.002	31.567	0.026	0.026	0.000	0.000	0.000	0.000
382	A	386	MET	0	0.012	0.038	30.006	-0.055	-0.055	0.000	0.000	0.000	0.000
383	A	387	GLU	-1	-0.762	-0.832	29.756	0.329	0.329	0.000	0.000	0.000	0.000
384	A	388	PHE	0	0.035	-0.003	25.779	-0.023	-0.023	0.000	0.000	0.000	0.000
385	A	389	GLN	0	-0.032	-0.019	24.730	0.010	0.010	0.000	0.000	0.000	0.000
386	A	390	ILE	0	-0.037	-0.017	18.965	0.094	0.094	0.000	0.000	0.000	0.000
387	A	391	THR	0	-0.058	-0.029	20.279	-0.023	-0.023	0.000	0.000	0.000	0.000
388	A	392	GLN	0	0.003	-0.029	18.037	0.158	0.158	0.000	0.000	0.000	0.000
389	A	393	GLU	-1	-0.800	-0.874	22.040	-0.082	-0.082	0.000	0.000	0.000	0.000
390	A	394	TYR	0	0.026	-0.020	25.418	-0.071	-0.071	0.000	0.000	0.000	0.000
391	A	395	PHE	0	0.009	0.008	22.253	0.018	0.018	0.000	0.000	0.000	0.000
392	A	396	GLY	0	0.019	0.014	22.442	0.006	0.006	0.000	0.000	0.000	0.000
393	A	397	PHE	0	0.008	0.004	20.916	-0.142	-0.142	0.000	0.000	0.000	0.000
394	A	398	ALA	0	0.013	0.018	15.791	0.123	0.123	0.000	0.000	0.000	0.000
395	A	399	THR	0	-0.055	-0.027	15.991	-0.157	-0.157	0.000	0.000	0.000	0.000
396	A	400	HIS	0	0.032	0.031	18.209	0.065	0.065	0.000	0.000	0.000	0.000
397	A	401	LEU	0	-0.020	-0.001	14.170	0.038	0.038	0.000	0.000	0.000	0.000
398	A	402	ALA	0	0.032	0.008	17.217	0.003	0.003	0.000	0.000	0.000	0.000
399	A	403	TYR	0	-0.020	-0.027	17.208	0.059	0.059	0.000	0.000	0.000	0.000
400	A	404	GLN	0	0.026	-0.008	18.713	-0.056	-0.056	0.000	0.000	0.000	0.000
401	A	405	GLY	0	0.013	0.026	20.567	-0.038	-0.038	0.000	0.000	0.000	0.000
402	A	406	PRO	0	0.004	-0.015	21.748	-0.045	-0.045	0.000	0.000	0.000	0.000
403	A	407	LEU	0	-0.013	0.019	24.816	-0.055	-0.055	0.000	0.000	0.000	0.000
404	A	408	PHE	0	-0.010	-0.018	21.527	-0.046	-0.046	0.000	0.000	0.000	0.000
405	A	409	GLU	-1	-0.731	-0.857	26.102	1.208	1.208	0.000	0.000	0.000	0.000
406	A	410	GLU	-1	-0.762	-0.828	27.723	0.548	0.548	0.000	0.000	0.000	0.000
407	A	411	SER	0	-0.019	0.009	29.913	-0.063	-0.063	0.000	0.000	0.000	0.000
408	A	412	LEU	0	0.010	-0.009	27.588	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	413	LYS	1	0.771	0.859	28.336	-1.134	-1.134	0.000	0.000	0.000	0.000
410	A	414	THR	0	-0.027	-0.004	33.162	-0.041	-0.041	0.000	0.000	0.000	0.000
411	A	415	GLU	-1	-0.788	-0.891	35.908	0.510	0.510	0.000	0.000	0.000	0.000
412	A	416	THR	0	-0.014	-0.043	39.327	-0.032	-0.032	0.000	0.000	0.000	0.000
413	A	417	HIS	0	-0.020	-0.032	41.773	-0.036	-0.036	0.000	0.000	0.000	0.000
414	A	418	ALA	0	-0.021	0.001	43.629	-0.018	-0.018	0.000	0.000	0.000	0.000
415	A	419	ARG	1	0.792	0.892	45.472	-0.414	-0.414	0.000	0.000	0.000	0.000
416	A	420	GLY	0	0.031	0.028	47.366	0.003	0.003	0.000	0.000	0.000	0.000
417	A	421	GLU	-1	-0.926	-0.960	44.294	0.449	0.449	0.000	0.000	0.000	0.000
418	A	422	GLY	0	0.009	0.009	41.022	0.003	0.003	0.000	0.000	0.000	0.000
419	A	423	SER	0	-0.058	-0.024	40.671	0.021	0.021	0.000	0.000	0.000	0.000
420	A	424	THR	0	0.044	0.022	35.986	-0.018	-0.018	0.000	0.000	0.000	0.000
421	A	425	ILE	0	0.024	0.019	33.508	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	426	GLY	0	0.039	0.014	33.076	0.001	0.001	0.000	0.000	0.000	0.000
423	A	427	ASN	0	-0.047	-0.037	33.823	0.040	0.040	0.000	0.000	0.000	0.000
424	A	428	ILE	0	-0.051	-0.028	37.147	-0.021	-0.021	0.000	0.000	0.000	0.000
425	A	429	LEU	0	-0.031	-0.006	32.004	-0.016	-0.016	0.000	0.000	0.000	0.000
426	A	430	GLU	-1	-0.745	-0.842	34.484	0.818	0.818	0.000	0.000	0.000	0.000
427	A	431	GLY	0	0.004	-0.005	35.778	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	432	LYS	1	0.780	0.896	36.154	-0.769	-0.769	0.000	0.000	0.000	0.000
429	A	433	VAL	0	-0.018	0.024	40.636	-0.021	-0.021	0.000	0.000	0.000	0.000
430	A	434	PHE	0	0.031	0.010	42.355	-0.030	-0.030	0.000	0.000	0.000	0.000
431	A	435	LYS	1	0.934	0.965	42.724	-0.365	-0.365	0.000	0.000	0.000	0.000
432	A	436	THR	0	0.065	0.040	39.428	-0.035	-0.035	0.000	0.000	0.000	0.000
433	A	437	ARG	1	0.882	0.938	41.990	-0.362	-0.362	0.000	0.000	0.000	0.000
434	A	438	HIS	0	0.016	0.019	37.025	0.040	0.040	0.000	0.000	0.000	0.000
435	A	439	THR	0	0.062	0.048	34.634	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	440	GLY	0	0.041	0.004	31.418	0.012	0.012	0.000	0.000	0.000	0.000
437	A	441	MET	0	-0.039	-0.006	26.924	0.002	0.002	0.000	0.000	0.000	0.000
438	A	442	ALA	0	0.005	0.018	27.451	0.042	0.042	0.000	0.000	0.000	0.000
439	A	443	GLY	0	0.033	0.011	23.827	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	444	VAL	0	-0.011	-0.013	24.058	-0.007	-0.007	0.000	0.000	0.000	0.000
441	A	445	ILE	0	0.018	0.006	19.174	-0.009	-0.009	0.000	0.000	0.000	0.000
442	A	446	ASN	0	-0.052	-0.018	19.929	0.019	0.019	0.000	0.000	0.000	0.000
443	A	447	PRO	0	0.006	0.015	16.230	-0.123	-0.123	0.000	0.000	0.000	0.000
444	A	448	GLY	0	0.036	0.009	16.323	0.016	0.016	0.000	0.000	0.000	0.000
445	A	449	THR	0	-0.061	-0.043	15.505	0.022	0.022	0.000	0.000	0.000	0.000
446	A	450	ASP	-1	-0.852	-0.908	12.901	-2.406	-2.406	0.000	0.000	0.000	0.000
447	A	451	ARG	1	0.839	0.907	6.288	7.343	7.343	0.000	0.000	0.000	0.000
448	A	452	ASN	0	-0.028	-0.021	7.852	0.489	0.489	0.000	0.000	0.000	0.000
449	A	453	TRP	0	0.000	-0.014	9.050	0.806	0.806	0.000	0.000	0.000	0.000
450	A	454	THR	0	0.008	-0.012	12.171	0.174	0.174	0.000	0.000	0.000	0.000
451	A	455	GLY	0	0.089	0.061	12.917	0.131	0.131	0.000	0.000	0.000	0.000
452	A	456	HIS	0	0.038	0.021	11.885	-0.471	-0.471	0.000	0.000	0.000	0.000
453	A	457	PRO	0	-0.008	-0.005	7.609	0.461	0.461	0.000	0.000	0.000	0.000
454	A	458	PHE	0	0.044	0.003	9.664	0.957	0.957	0.000	0.000	0.000	0.000
455	A	459	VAL	0	0.007	0.035	12.562	0.225	0.225	0.000	0.000	0.000	0.000
456	A	460	GLN	0	-0.049	-0.032	8.137	1.383	1.383	0.000	0.000	0.000	0.000
457	A	461	SER	0	-0.019	-0.016	12.897	0.124	0.124	0.000	0.000	0.000	0.000
458	A	462	SER	0	0.066	0.020	14.549	0.008	0.008	0.000	0.000	0.000	0.000
459	A	463	TRP	0	0.014	0.004	14.951	-0.051	-0.051	0.000	0.000	0.000	0.000
460	A	464	TYR	0	-0.027	-0.052	13.835	0.048	0.048	0.000	0.000	0.000	0.000
461	A	465	ALA	0	0.019	-0.006	16.212	-0.100	-0.100	0.000	0.000	0.000	0.000
462	A	466	PHE	0	0.024	0.020	19.287	-0.101	-0.101	0.000	0.000	0.000	0.000
463	A	467	GLY	0	0.030	0.006	19.866	-0.092	-0.092	0.000	0.000	0.000	0.000
464	A	468	ARG	1	0.792	0.863	18.184	-2.474	-2.474	0.000	0.000	0.000	0.000
465	A	469	MET	0	-0.051	-0.027	21.364	-0.119	-0.119	0.000	0.000	0.000	0.000
466	A	470	ALA	0	0.016	0.005	24.030	-0.122	-0.122	0.000	0.000	0.000	0.000
467	A	471	TRP	0	-0.046	-0.018	24.030	-0.067	-0.067	0.000	0.000	0.000	0.000
468	A	472	ASP	-1	-0.827	-0.928	25.532	1.146	1.146	0.000	0.000	0.000	0.000
469	A	473	HIS	0	0.029	0.016	26.490	0.104	0.104	0.000	0.000	0.000	0.000
470	A	474	GLN	0	0.021	0.015	28.768	-0.051	-0.051	0.000	0.000	0.000	0.000
471	A	475	ILE	0	-0.008	0.018	22.358	0.044	0.044	0.000	0.000	0.000	0.000
472	A	476	SER	0	0.023	0.023	24.470	-0.014	-0.014	0.000	0.000	0.000	0.000
473	A	477	ALA	0	0.009	-0.001	21.939	0.193	0.193	0.000	0.000	0.000	0.000
474	A	478	ALA	0	0.029	0.020	20.422	0.203	0.203	0.000	0.000	0.000	0.000
475	A	479	THR	0	-0.006	-0.011	19.745	0.227	0.227	0.000	0.000	0.000	0.000
476	A	480	ALA	0	0.000	-0.001	18.347	0.312	0.312	0.000	0.000	0.000	0.000
477	A	481	ALA	0	0.022	0.009	16.043	0.415	0.415	0.000	0.000	0.000	0.000
478	A	482	ASP	-1	-0.810	-0.896	14.842	3.621	3.621	0.000	0.000	0.000	0.000
479	A	483	GLU	-1	-0.769	-0.833	14.391	3.484	3.484	0.000	0.000	0.000	0.000
480	A	484	TRP	0	0.056	0.022	10.144	1.021	1.021	0.000	0.000	0.000	0.000
481	A	485	LEU	0	0.011	0.006	10.430	1.412	1.412	0.000	0.000	0.000	0.000
482	A	486	ARG	1	0.796	0.909	9.248	-2.524	-2.524	0.000	0.000	0.000	0.000
483	A	487	MET	0	-0.049	-0.007	8.410	1.618	1.618	0.000	0.000	0.000	0.000
484	A	488	THR	0	-0.025	-0.002	6.517	3.903	3.903	0.000	0.000	0.000	0.000
487	A	491	ASN	0	0.028	-0.007	8.288	-2.004	-2.004	0.000	0.000	0.000	0.000
488	A	492	GLN	0	0.015	0.021	11.412	-1.140	-1.140	0.000	0.000	0.000	0.000
489	A	493	PRO	0	0.034	0.009	13.469	-0.094	-0.094	0.000	0.000	0.000	0.000
490	A	494	ALA	0	-0.014	-0.010	16.669	-0.141	-0.141	0.000	0.000	0.000	0.000
491	A	495	PHE	0	0.013	0.021	10.036	-0.048	-0.048	0.000	0.000	0.000	0.000
492	A	496	ILE	0	-0.012	-0.012	13.237	-0.226	-0.226	0.000	0.000	0.000	0.000
493	A	497	GLU	-1	-0.841	-0.910	14.984	1.586	1.586	0.000	0.000	0.000	0.000
494	A	498	PRO	0	0.015	0.006	16.668	-0.154	-0.154	0.000	0.000	0.000	0.000
495	A	499	VAL	0	0.035	0.010	12.625	-0.245	-0.245	0.000	0.000	0.000	0.000
496	A	500	LYS	1	0.869	0.941	16.044	-2.383	-2.383	0.000	0.000	0.000	0.000
497	A	501	GLN	0	-0.024	-0.028	18.006	-0.248	-0.248	0.000	0.000	0.000	0.000
498	A	502	MET	0	-0.064	-0.012	14.102	-0.217	-0.217	0.000	0.000	0.000	0.000
499	A	503	MET	0	-0.021	-0.008	15.053	-0.004	-0.004	0.000	0.000	0.000	0.000
500	A	504	LEU	0	-0.008	0.009	18.237	-0.153	-0.153	0.000	0.000	0.000	0.000
501	A	505	VAL	0	-0.008	0.000	21.715	-0.131	-0.131	0.000	0.000	0.000	0.000
502	A	506	SER	0	-0.029	-0.032	19.256	-0.126	-0.126	0.000	0.000	0.000	0.000
503	A	507	ARG	1	0.745	0.857	21.307	-0.716	-0.716	0.000	0.000	0.000	0.000
504	A	508	GLU	-1	-0.765	-0.872	23.674	0.422	0.422	0.000	0.000	0.000	0.000
505	A	509	ALA	0	-0.030	-0.013	23.657	-0.077	-0.077	0.000	0.000	0.000	0.000
506	A	510	GLY	0	-0.006	-0.005	24.629	-0.078	-0.078	0.000	0.000	0.000	0.000
507	A	511	VAL	0	0.031	0.018	25.609	-0.055	-0.055	0.000	0.000	0.000	0.000
508	A	512	ASN	0	-0.044	-0.036	29.035	-0.067	-0.067	0.000	0.000	0.000	0.000
509	A	513	TYR	0	-0.022	-0.017	23.727	-0.014	-0.014	0.000	0.000	0.000	0.000
510	A	514	ARG	1	0.857	0.947	23.952	-0.085	-0.085	0.000	0.000	0.000	0.000
511	A	515	SER	0	-0.016	-0.009	31.010	-0.040	-0.040	0.000	0.000	0.000	0.000
512	A	516	PRO	0	0.033	0.039	33.642	0.035	0.035	0.000	0.000	0.000	0.000
513	A	517	LEU	0	0.007	-0.013	34.714	-0.020	-0.020	0.000	0.000	0.000	0.000
514	A	518	GLY	0	0.045	0.024	36.578	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	519	LEU	0	-0.050	-0.009	36.721	-0.022	-0.022	0.000	0.000	0.000	0.000
516	A	520	THR	0	-0.029	-0.026	35.383	0.014	0.014	0.000	0.000	0.000	0.000
517	A	521	HIS	0	-0.008	-0.008	35.117	-0.020	-0.020	0.000	0.000	0.000	0.000
518	A	522	LEU	0	-0.059	-0.025	34.548	-0.027	-0.027	0.000	0.000	0.000	0.000
519	A	523	TYR	0	-0.052	-0.036	28.345	-0.020	-0.020	0.000	0.000	0.000	0.000
520	A	524	SER	0	-0.021	-0.034	32.131	0.006	0.006	0.000	0.000	0.000	0.000
521	A	525	GLN	0	0.035	0.042	33.180	0.006	0.006	0.000	0.000	0.000	0.000
522	A	526	GLY	0	0.003	-0.005	34.480	-0.019	-0.019	0.000	0.000	0.000	0.000
523	A	527	ASP	-1	-0.815	-0.892	29.712	-0.270	-0.270	0.000	0.000	0.000	0.000
524	A	528	HIS	1	0.791	0.857	29.040	0.070	0.070	0.000	0.000	0.000	0.000
525	A	529	TYR	0	-0.021	-0.010	22.149	0.011	0.011	0.000	0.000	0.000	0.000
526	A	530	GLY	0	0.003	-0.005	27.582	0.013	0.013	0.000	0.000	0.000	0.000
527	A	531	PRO	0	-0.019	0.002	30.100	0.040	0.040	0.000	0.000	0.000	0.000
528	A	532	ALA	0	-0.004	-0.005	32.838	-0.031	-0.031	0.000	0.000	0.000	0.000
529	A	533	PRO	0	0.039	0.027	35.932	0.018	0.018	0.000	0.000	0.000	0.000
530	A	534	TRP	0	-0.006	-0.012	36.486	0.022	0.022	0.000	0.000	0.000	0.000
531	A	535	THR	0	-0.043	-0.029	38.337	-0.015	-0.015	0.000	0.000	0.000	0.000
532	A	536	ASP	-1	-0.793	-0.920	41.078	-0.026	-0.026	0.000	0.000	0.000	0.000
533	A	537	ASP	-1	-0.946	-0.967	44.047	-0.106	-0.106	0.000	0.000	0.000	0.000
534	A	538	LEU	0	-0.034	-0.018	40.089	-0.014	-0.014	0.000	0.000	0.000	0.000
535	A	539	PRO	0	-0.054	-0.042	43.654	0.012	0.012	0.000	0.000	0.000	0.000
536	A	540	ARG	1	0.808	0.882	42.898	-0.009	-0.009	0.000	0.000	0.000	0.000
537	A	541	ALA	0	0.093	0.046	44.260	-0.004	-0.004	0.000	0.000	0.000	0.000
538	A	542	ASP	-1	-0.759	-0.827	42.640	0.030	0.030	0.000	0.000	0.000	0.000
539	A	543	TRP	0	-0.009	-0.005	39.665	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	544	THR	0	-0.060	-0.031	39.433	-0.014	-0.014	0.000	0.000	0.000	0.000
541	A	545	ALA	0	0.016	0.014	38.732	0.016	0.016	0.000	0.000	0.000	0.000
542	A	546	VAL	0	0.011	-0.005	40.416	0.024	0.024	0.000	0.000	0.000	0.000
543	A	547	TYR	0	-0.005	0.013	43.131	0.019	0.019	0.000	0.000	0.000	0.000
544	A	548	TYR	0	-0.044	-0.054	40.164	0.028	0.028	0.000	0.000	0.000	0.000
545	A	549	HIS	0	0.028	0.007	40.506	0.029	0.029	0.000	0.000	0.000	0.000
546	A	550	ARG	1	0.915	0.973	42.727	-0.068	-0.068	0.000	0.000	0.000	0.000
547	A	551	ALA	0	0.005	0.007	44.358	0.004	0.004	0.000	0.000	0.000	0.000
548	A	552	SER	0	0.026	0.016	46.441	-0.013	-0.013	0.000	0.000	0.000	0.000
549	A	553	LYS	1	1.003	0.998	49.210	0.013	0.013	0.000	0.000	0.000	0.000
550	A	554	THR	0	-0.067	-0.039	51.561	0.006	0.006	0.000	0.000	0.000	0.000
551	A	555	GLY	0	0.051	0.008	48.880	0.010	0.010	0.000	0.000	0.000	0.000
552	A	556	ILE	0	-0.043	0.000	42.165	-0.015	-0.015	0.000	0.000	0.000	0.000
553	A	557	GLY	0	0.059	0.045	43.914	0.014	0.014	0.000	0.000	0.000	0.000
554	A	558	PHE	0	-0.044	-0.022	44.241	-0.014	-0.014	0.000	0.000	0.000	0.000
555	A	559	ASN	0	0.002	0.005	45.977	0.025	0.025	0.000	0.000	0.000	0.000
556	A	560	ARG	1	0.794	0.872	42.585	-0.163	-0.163	0.000	0.000	0.000	0.000
557	A	561	THR	0	0.037	0.010	48.274	0.010	0.010	0.000	0.000	0.000	0.000
558	A	562	LYS	1	0.944	0.954	50.924	-0.198	-0.198	0.000	0.000	0.000	0.000
559	A	563	THR	0	-0.024	0.000	53.958	-0.009	-0.009	0.000	0.000	0.000	0.000
560	A	564	GLY	0	0.001	0.008	51.916	-0.011	-0.011	0.000	0.000	0.000	0.000
561	A	565	SER	0	-0.015	-0.027	47.849	0.003	0.003	0.000	0.000	0.000	0.000
562	A	566	ASN	0	0.002	-0.010	51.049	0.013	0.013	0.000	0.000	0.000	0.000
563	A	567	ALA	0	0.047	0.027	46.124	0.006	0.006	0.000	0.000	0.000	0.000
564	A	568	LEU	0	-0.003	0.004	45.455	0.015	0.015	0.000	0.000	0.000	0.000
565	A	569	ALA	0	-0.073	-0.034	47.837	0.014	0.014	0.000	0.000	0.000	0.000
566	A	570	GLN	0	-0.050	-0.017	46.397	0.003	0.003	0.000	0.000	0.000	0.000
567	A	571	TYR	0	-0.054	-0.036	40.515	0.008	0.008	0.000	0.000	0.000	0.000
568	A	572	PRO	0	0.020	0.011	45.352	-0.015	-0.015	0.000	0.000	0.000	0.000
569	A	573	GLU	-1	-0.911	-0.958	48.085	0.274	0.274	0.000	0.000	0.000	0.000
570	A	574	PRO	0	0.043	0.014	47.252	-0.005	-0.005	0.000	0.000	0.000	0.000
571	A	575	ILE	0	-0.017	0.007	42.442	0.004	0.004	0.000	0.000	0.000	0.000
572	A	576	ALA	0	-0.006	-0.001	45.873	-0.009	-0.009	0.000	0.000	0.000	0.000
573	A	577	LYS	1	0.912	0.963	48.444	-0.280	-0.280	0.000	0.000	0.000	0.000
574	A	578	ALA	0	-0.010	-0.001	45.474	-0.009	-0.009	0.000	0.000	0.000	0.000
575	A	579	TRP	0	0.029	-0.006	39.752	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	580	GLY	0	0.026	0.023	45.812	-0.015	-0.015	0.000	0.000	0.000	0.000
577	A	581	ASP	-1	-0.896	-0.945	49.366	0.211	0.211	0.000	0.000	0.000	0.000
578	A	582	LEU	0	0.005	-0.010	48.129	0.013	0.013	0.000	0.000	0.000	0.000
579	A	583	ASN	0	-0.075	-0.035	47.947	0.001	0.001	0.000	0.000	0.000	0.000
580	A	584	SER	0	-0.060	-0.044	46.350	0.009	0.009	0.000	0.000	0.000	0.000
581	A	585	VAL	0	-0.040	0.007	43.077	0.022	0.022	0.000	0.000	0.000	0.000
582	A	586	PRO	0	0.017	0.012	38.823	-0.004	-0.004	0.000	0.000	0.000	0.000
583	A	587	GLU	-1	-0.794	-0.910	39.555	0.248	0.248	0.000	0.000	0.000	0.000
584	A	588	ASP	-1	-0.940	-0.984	34.676	0.395	0.395	0.000	0.000	0.000	0.000
585	A	589	LEU	0	0.007	-0.009	36.333	-0.009	-0.009	0.000	0.000	0.000	0.000
586	A	590	ILE	0	0.003	0.015	38.817	-0.024	-0.024	0.000	0.000	0.000	0.000
587	A	591	LEU	0	-0.007	-0.008	40.743	-0.014	-0.014	0.000	0.000	0.000	0.000
588	A	592	TRP	0	0.010	0.025	35.550	-0.029	-0.029	0.000	0.000	0.000	0.000
589	A	593	PHE	0	0.007	-0.003	41.322	-0.007	-0.007	0.000	0.000	0.000	0.000
590	A	594	HIS	0	0.015	0.012	45.166	-0.023	-0.023	0.000	0.000	0.000	0.000
591	A	595	HIS	0	-0.111	-0.041	46.176	-0.008	-0.008	0.000	0.000	0.000	0.000
592	A	596	LEU	0	0.015	0.000	45.759	0.003	0.003	0.000	0.000	0.000	0.000
593	A	597	SER	0	0.037	0.012	48.524	-0.008	-0.008	0.000	0.000	0.000	0.000
594	A	598	TRP	0	0.003	-0.030	43.344	0.014	0.014	0.000	0.000	0.000	0.000
595	A	599	ASP	-1	-0.845	-0.900	48.235	0.072	0.072	0.000	0.000	0.000	0.000
596	A	600	HIS	0	0.023	0.031	46.302	-0.005	-0.005	0.000	0.000	0.000	0.000
597	A	601	ARG	1	0.908	0.941	47.561	-0.137	-0.137	0.000	0.000	0.000	0.000
598	A	602	MET	0	0.007	0.020	41.537	0.000	0.000	0.000	0.000	0.000	0.000
599	A	603	GLN	0	0.023	-0.004	42.198	0.008	0.008	0.000	0.000	0.000	0.000
600	A	604	SER	0	-0.078	-0.055	40.812	0.002	0.002	0.000	0.000	0.000	0.000
601	A	605	GLY	0	-0.021	-0.006	42.794	-0.009	-0.009	0.000	0.000	0.000	0.000
602	A	606	ARG	1	0.812	0.889	38.551	-0.215	-0.215	0.000	0.000	0.000	0.000
603	A	607	ASN	0	0.006	0.005	45.296	0.008	0.008	0.000	0.000	0.000	0.000
604	A	608	LEU	0	0.079	0.031	42.878	0.002	0.002	0.000	0.000	0.000	0.000
605	A	609	TRP	0	-0.060	-0.029	42.329	0.003	0.003	0.000	0.000	0.000	0.000
606	A	610	GLN	0	0.019	0.001	42.319	0.006	0.006	0.000	0.000	0.000	0.000
607	A	611	GLU	-1	-0.790	-0.847	38.776	0.230	0.230	0.000	0.000	0.000	0.000
608	A	612	LEU	0	0.011	0.016	38.512	0.009	0.009	0.000	0.000	0.000	0.000
609	A	613	VAL	0	-0.012	-0.008	37.433	-0.006	-0.006	0.000	0.000	0.000	0.000
610	A	614	HIS	0	0.018	0.017	35.178	-0.025	-0.025	0.000	0.000	0.000	0.000
611	A	615	LYS	1	0.884	0.948	34.208	-0.290	-0.290	0.000	0.000	0.000	0.000
612	A	616	TYR	0	0.003	-0.027	32.642	0.011	0.011	0.000	0.000	0.000	0.000
613	A	617	TYR	0	-0.056	-0.057	31.887	-0.018	-0.018	0.000	0.000	0.000	0.000
614	A	618	GLN	0	-0.015	0.009	30.530	-0.017	-0.017	0.000	0.000	0.000	0.000
615	A	619	GLY	0	0.063	0.016	28.161	0.032	0.032	0.000	0.000	0.000	0.000
616	A	620	VAL	0	0.004	0.004	26.672	0.008	0.008	0.000	0.000	0.000	0.000
617	A	621	GLU	-1	-0.845	-0.930	26.454	0.012	0.012	0.000	0.000	0.000	0.000
618	A	622	GLN	0	0.009	0.014	25.093	-0.003	-0.003	0.000	0.000	0.000	0.000
619	A	623	VAL	0	0.011	0.011	21.238	0.059	0.059	0.000	0.000	0.000	0.000
620	A	624	ARG	1	0.762	0.865	21.745	0.127	0.127	0.000	0.000	0.000	0.000
621	A	625	ALA	0	-0.042	-0.021	22.968	-0.010	-0.010	0.000	0.000	0.000	0.000
622	A	626	MET	0	-0.017	0.013	18.531	0.126	0.126	0.000	0.000	0.000	0.000
623	A	627	GLN	0	0.018	0.007	18.085	0.094	0.094	0.000	0.000	0.000	0.000
624	A	628	ARG	1	0.927	0.969	18.248	-0.102	-0.102	0.000	0.000	0.000	0.000
625	A	629	THR	0	-0.015	-0.007	17.473	0.053	0.053	0.000	0.000	0.000	0.000
626	A	630	TRP	0	0.016	-0.011	8.934	0.544	0.544	0.000	0.000	0.000	0.000
627	A	631	ASP	-1	-0.818	-0.897	14.140	-0.528	-0.528	0.000	0.000	0.000	0.000
628	A	632	GLN	0	-0.066	-0.029	15.574	0.041	0.041	0.000	0.000	0.000	0.000
629	A	633	GLN	0	-0.019	-0.026	11.672	0.596	0.596	0.000	0.000	0.000	0.000
630	A	634	GLU	-1	-0.932	-0.953	10.713	-0.916	-0.916	0.000	0.000	0.000	0.000
631	A	635	ALA	0	-0.026	-0.012	10.179	-0.118	-0.118	0.000	0.000	0.000	0.000
632	A	636	TYR	0	-0.068	-0.041	9.632	0.436	0.436	0.000	0.000	0.000	0.000
633	A	637	VAL	0	-0.029	-0.003	6.113	2.295	2.295	0.000	0.000	0.000	0.000
638	A	642	PHE	0	-0.005	0.016	5.781	1.578	1.578	0.000	0.000	0.000	0.000
639	A	643	ALA	0	0.064	0.031	8.477	0.679	0.679	0.000	0.000	0.000	0.000
640	A	644	GLN	0	-0.026	-0.012	7.866	-0.039	-0.039	0.000	0.000	0.000	0.000
641	A	645	VAL	0	0.009	-0.006	9.097	0.562	0.562	0.000	0.000	0.000	0.000
642	A	646	LYS	1	0.887	0.938	11.446	1.283	1.283	0.000	0.000	0.000	0.000
643	A	647	ALA	0	-0.014	-0.002	13.438	0.230	0.230	0.000	0.000	0.000	0.000
644	A	648	LEU	0	-0.035	-0.022	12.351	0.205	0.205	0.000	0.000	0.000	0.000
645	A	649	LEU	0	0.037	0.016	14.902	0.196	0.196	0.000	0.000	0.000	0.000
646	A	650	GLN	0	-0.062	-0.033	17.433	0.097	0.097	0.000	0.000	0.000	0.000
647	A	651	VAL	0	-0.063	-0.019	18.826	0.053	0.053	0.000	0.000	0.000	0.000
648	A	652	GLN	0	0.022	0.006	19.129	0.061	0.061	0.000	0.000	0.000	0.000
649	A	653	GLU	-1	-0.816	-0.898	21.275	-0.239	-0.239	0.000	0.000	0.000	0.000
650	A	654	ARG	1	1.005	1.011	22.796	0.839	0.839	0.000	0.000	0.000	0.000
651	A	655	GLU	-1	-0.853	-0.916	24.056	-0.439	-0.439	0.000	0.000	0.000	0.000
652	A	656	ALA	0	0.006	0.013	25.152	0.053	0.053	0.000	0.000	0.000	0.000
653	A	657	VAL	0	0.001	-0.003	26.879	0.046	0.046	0.000	0.000	0.000	0.000
654	A	658	ARG	1	0.850	0.913	28.111	0.428	0.428	0.000	0.000	0.000	0.000
655	A	659	TRP	0	-0.008	0.004	27.907	0.043	0.043	0.000	0.000	0.000	0.000
656	A	660	ARG	1	0.854	0.906	30.816	0.133	0.133	0.000	0.000	0.000	0.000
657	A	661	ASN	0	-0.009	-0.001	32.736	0.045	0.045	0.000	0.000	0.000	0.000
658	A	662	SER	0	-0.015	-0.027	33.719	0.002	0.002	0.000	0.000	0.000	0.000
659	A	663	CYS	0	-0.027	-0.010	34.189	0.001	0.001	0.000	0.000	0.000	0.000
660	A	664	VAL	0	0.006	0.017	36.339	0.016	0.016	0.000	0.000	0.000	0.000
661	A	665	LEU	0	0.030	0.011	38.512	0.008	0.008	0.000	0.000	0.000	0.000
662	A	666	TYR	0	0.013	0.016	39.801	0.003	0.003	0.000	0.000	0.000	0.000
663	A	667	PHE	0	0.052	0.021	38.029	0.005	0.005	0.000	0.000	0.000	0.000
664	A	668	GLN	0	-0.039	-0.016	42.543	-0.005	-0.005	0.000	0.000	0.000	0.000
665	A	669	SER	0	-0.113	-0.073	44.334	0.000	0.000	0.000	0.000	0.000	0.000
666	A	670	VAL	0	-0.011	0.011	45.372	-0.001	-0.001	0.000	0.000	0.000	0.000
667	A	671	ALA	0	-0.012	-0.006	46.523	0.006	0.006	0.000	0.000	0.000	0.000
668	A	672	GLY	0	-0.035	-0.015	48.293	0.004	0.004	0.000	0.000	0.000	0.000
669	A	673	ARG	1	0.775	0.858	46.907	-0.046	-0.046	0.000	0.000	0.000	0.000
670	A	674	PRO	0	0.034	0.023	46.208	-0.009	-0.009	0.000	0.000	0.000	0.000
671	A	675	ILE	0	0.043	0.022	39.608	0.016	0.016	0.000	0.000	0.000	0.000
672	A	676	PRO	0	-0.031	-0.015	41.901	-0.007	-0.007	0.000	0.000	0.000	0.000
673	A	677	ALA	0	0.044	0.007	42.129	-0.003	-0.003	0.000	0.000	0.000	0.000
674	A	678	ASN	0	-0.027	-0.004	39.740	-0.013	-0.013	0.000	0.000	0.000	0.000
675	A	679	TYR	0	-0.039	-0.029	36.470	0.015	0.015	0.000	0.000	0.000	0.000
676	A	680	GLU	-1	-0.800	-0.891	33.041	-0.164	-0.164	0.000	0.000	0.000	0.000
677	A	681	GLN	0	0.049	0.024	36.919	0.008	0.008	0.000	0.000	0.000	0.000
678	A	682	PRO	0	-0.039	-0.012	36.515	-0.021	-0.021	0.000	0.000	0.000	0.000
679	A	683	GLU	-1	-0.904	-0.949	33.038	-0.368	-0.368	0.000	0.000	0.000	0.000
680	A	684	HIS	1	0.825	0.926	35.051	0.321	0.321	0.000	0.000	0.000	0.000
681	A	685	ASP	-1	-0.782	-0.888	39.476	-0.200	-0.200	0.000	0.000	0.000	0.000
682	A	686	LEU	0	0.010	-0.014	39.859	-0.016	-0.016	0.000	0.000	0.000	0.000
683	A	687	GLU	-1	-0.833	-0.902	40.525	-0.236	-0.236	0.000	0.000	0.000	0.000
684	A	688	TYR	0	0.019	0.007	34.728	-0.023	-0.023	0.000	0.000	0.000	0.000
685	A	689	TYR	0	0.038	0.004	33.275	-0.022	-0.022	0.000	0.000	0.000	0.000
686	A	690	LYS	1	0.946	0.992	36.183	0.150	0.150	0.000	0.000	0.000	0.000
687	A	691	MET	0	0.003	0.015	36.512	-0.024	-0.024	0.000	0.000	0.000	0.000
688	A	692	LEU	0	-0.005	0.002	32.088	-0.027	-0.027	0.000	0.000	0.000	0.000
689	A	693	ALA	0	-0.063	-0.023	33.181	-0.031	-0.031	0.000	0.000	0.000	0.000
690	A	694	ARG	1	0.734	0.839	34.531	0.284	0.284	0.000	0.000	0.000	0.000
691	A	695	THR	0	-0.048	-0.031	34.211	-0.028	-0.028	0.000	0.000	0.000	0.000
692	A	696	THR	0	-0.083	-0.050	28.022	-0.060	-0.060	0.000	0.000	0.000	0.000
693	A	697	TYR	0	-0.016	-0.005	23.657	-0.007	-0.007	0.000	0.000	0.000	0.000
694	A	698	VAL	0	0.053	0.027	26.792	0.018	0.018	0.000	0.000	0.000	0.000
695	A	699	PRO	0	-0.027	-0.009	21.403	-0.040	-0.040	0.000	0.000	0.000	0.000
696	A	700	GLU	-1	-0.834	-0.938	22.370	-0.354	-0.354	0.000	0.000	0.000	0.000
697	A	701	PRO	0	-0.021	-0.016	22.652	0.014	0.014	0.000	0.000	0.000	0.000
698	A	702	TRP	0	0.002	0.009	25.642	0.022	0.022	0.000	0.000	0.000	0.000
699	A	703	HIS	0	0.064	0.045	28.186	0.001	0.001	0.000	0.000	0.000	0.000
700	A	704	PRO	0	0.030	-0.001	30.245	-0.045	-0.045	0.000	0.000	0.000	0.000
701	A	705	ALA	0	0.014	0.014	31.178	-0.022	-0.022	0.000	0.000	0.000	0.000
702	A	706	SER	0	-0.053	-0.015	27.452	-0.018	-0.018	0.000	0.000	0.000	0.000
703	A	707	SER	0	-0.034	-0.023	29.399	-0.073	-0.073	0.000	0.000	0.000	0.000
704	A	708	SER	0	-0.018	-0.004	32.245	0.028	0.028	0.000	0.000	0.000	0.000
705	A	709	ARG	1	0.939	0.957	33.882	0.545	0.545	0.000	0.000	0.000	0.000
706	A	710	VAL	0	-0.012	0.009	36.565	0.011	0.011	0.000	0.000	0.000	0.000
707	A	711	LEU	0	-0.002	-0.008	35.425	-0.028	-0.028	0.000	0.000	0.000	0.000
708	A	712	LYS	0	0.157	0.117	38.147	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)