FMO DATABASE

FMODB ID: 2LJMR

Calculation Name: 4YE6-A-Xray372

Preferred Name: Glutaminyl-tRNA synthetase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4YE6

Chain ID: A

ChEMBL ID: CHEMBL3054

UniProt ID: P47897

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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	722
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-16428199.799116
FMO2-HF: Nuclear repulsion	16138900.837966
FMO2-HF: Total energy	-289298.96115
FMO2-MP2: Total energy	-290137.802731

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(A:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-15.832	-13.637	12.361	-5.928	-8.628	0.01

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.024

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	2	ALA	0	0.028	0.015	2.576	-2.818	-0.523	0.387	-1.029	-1.654	0.002
4	A	3	ALA	0	-0.021	-0.009	3.270	-0.540	0.320	0.060	-0.276	-0.644	0.000
5	A	4	LEU	0	-0.018	0.019	4.736	0.194	0.365	-0.001	-0.014	-0.156	0.000
6	A	5	ASP	-1	-0.723	-0.827	7.588	0.238	0.238	0.000	0.000	0.000	0.000
7	A	6	SER	0	0.020	-0.017	10.838	0.128	0.128	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.012	0.015	12.581	0.081	0.081	0.000	0.000	0.000	0.000
9	A	8	SER	0	0.023	-0.015	10.636	0.115	0.115	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.030	0.014	7.392	0.270	0.270	0.000	0.000	0.000	0.000
11	A	10	PHE	0	0.025	-0.008	10.164	0.170	0.170	0.000	0.000	0.000	0.000
12	A	11	THR	0	-0.007	-0.007	13.530	0.061	0.061	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.021	-0.023	9.423	0.140	0.140	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.036	-0.002	9.710	0.113	0.113	0.000	0.000	0.000	0.000
15	A	14	GLY	0	-0.004	-0.023	12.303	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.040	0.002	15.782	-0.091	-0.091	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.060	0.020	18.042	0.031	0.031	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.770	-0.881	19.093	0.364	0.364	0.000	0.000	0.000	0.000
19	A	18	GLN	0	-0.030	-0.014	20.287	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	19	LYS	1	0.934	0.961	21.198	-0.308	-0.308	0.000	0.000	0.000	0.000
21	A	20	ALA	0	0.024	0.029	16.810	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	21	ARG	1	0.864	0.897	18.617	-0.336	-0.336	0.000	0.000	0.000	0.000
23	A	22	GLU	-1	-0.885	-0.924	20.834	0.222	0.222	0.000	0.000	0.000	0.000
24	A	23	THR	0	-0.010	-0.025	17.208	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	24	LEU	0	-0.036	-0.016	16.168	-0.026	-0.026	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.930	0.975	18.252	-0.193	-0.193	0.000	0.000	0.000	0.000
27	A	26	ASN	0	0.013	0.027	20.814	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	27	SER	0	0.065	0.018	18.546	0.020	0.020	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.027	0.023	17.758	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	29	LEU	0	-0.003	0.008	17.892	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	SER	0	0.008	-0.016	15.085	0.058	0.058	0.000	0.000	0.000	0.000
32	A	31	ALA	0	-0.011	0.002	13.485	0.032	0.032	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.006	0.004	13.183	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	33	LEU	0	0.002	-0.003	13.023	0.061	0.061	0.000	0.000	0.000	0.000
35	A	34	ARG	1	0.840	0.906	7.409	0.290	0.290	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.842	-0.881	8.749	0.101	0.101	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.003	-0.012	10.191	0.132	0.132	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.000	-0.007	8.167	0.170	0.170	0.000	0.000	0.000	0.000
39	A	38	THR	0	-0.018	-0.031	5.216	0.643	0.643	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.048	-0.051	6.641	0.513	0.513	0.000	0.000	0.000	0.000
41	A	40	ALA	0	0.020	0.013	9.366	0.079	0.079	0.000	0.000	0.000	0.000
42	A	41	GLN	0	-0.010	-0.031	1.971	-12.543	-14.110	11.915	-4.567	-5.781	0.008
43	A	42	GLN	0	-0.065	-0.016	4.338	-0.597	-0.161	0.000	-0.042	-0.393	0.000
44	A	43	THR	0	0.010	-0.010	6.191	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.047	-0.014	8.782	-0.200	-0.200	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.012	0.011	6.075	-0.149	-0.149	0.000	0.000	0.000	0.000
47	A	46	SER	0	-0.025	-0.014	7.090	0.107	0.107	0.000	0.000	0.000	0.000
48	A	47	THR	0	-0.013	-0.009	6.121	1.127	1.127	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.019	-0.017	7.048	-0.797	-0.797	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.785	-0.858	9.380	1.179	1.179	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.904	0.923	12.904	-1.383	-1.383	0.000	0.000	0.000	0.000
52	A	51	ALA	0	-0.009	0.013	15.313	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	52	THR	0	0.010	-0.027	12.475	-0.143	-0.143	0.000	0.000	0.000	0.000
54	A	53	GLY	0	0.021	0.010	13.081	-0.040	-0.040	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.029	-0.010	13.768	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.028	0.002	17.354	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	56	LEU	0	0.025	0.008	11.504	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	57	TYR	0	-0.004	-0.007	15.651	-0.097	-0.097	0.000	0.000	0.000	0.000
59	A	58	GLY	0	0.004	0.014	17.427	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	59	LEU	0	0.013	0.006	16.756	-0.054	-0.054	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.002	-0.004	16.072	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.059	-0.049	18.204	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	62	ARG	1	0.802	0.875	21.338	-0.327	-0.327	0.000	0.000	0.000	0.000
64	A	63	LEU	0	-0.032	0.001	19.615	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.838	0.909	22.388	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.783	-0.879	23.988	0.021	0.021	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.027	-0.008	18.506	0.002	0.002	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.761	0.848	19.697	0.007	0.007	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.846	0.918	21.489	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.021	-0.002	14.560	0.035	0.035	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.049	0.023	15.369	0.078	0.078	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.024	0.024	16.386	0.065	0.065	0.000	0.000	0.000	0.000
73	A	72	LEU	0	0.042	0.014	19.102	0.047	0.047	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.006	0.001	12.497	0.061	0.061	0.000	0.000	0.000	0.000
75	A	74	SER	0	-0.035	-0.019	14.982	0.102	0.102	0.000	0.000	0.000	0.000
76	A	75	TYR	0	-0.033	-0.029	15.992	0.037	0.037	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.022	0.000	15.259	0.019	0.019	0.000	0.000	0.000	0.000
78	A	77	ALA	0	-0.021	-0.011	12.753	0.076	0.076	0.000	0.000	0.000	0.000
79	A	78	SER	0	-0.050	-0.048	14.278	0.044	0.044	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.840	0.910	15.710	-1.046	-1.046	0.000	0.000	0.000	0.000
81	A	80	LYS	1	0.870	0.930	18.855	-0.293	-0.293	0.000	0.000	0.000	0.000
82	A	81	ILE	0	-0.028	-0.001	20.453	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	82	HIS	0	-0.029	-0.030	19.773	0.062	0.062	0.000	0.000	0.000	0.000
84	A	83	THR	0	0.022	-0.001	21.337	0.015	0.015	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.770	-0.854	24.226	0.316	0.316	0.000	0.000	0.000	0.000
86	A	85	PRO	0	-0.022	-0.010	25.208	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	86	GLN	0	0.058	0.035	24.660	0.012	0.012	0.000	0.000	0.000	0.000
88	A	87	LEU	0	0.013	0.011	20.763	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.008	-0.022	24.023	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.013	0.012	27.131	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.069	0.023	24.282	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	91	LEU	0	-0.057	-0.029	22.930	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.870	-0.910	26.529	0.121	0.121	0.000	0.000	0.000	0.000
94	A	93	TYR	0	-0.046	-0.036	28.317	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	94	VAL	0	0.008	0.004	24.459	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	95	ARG	1	0.834	0.900	27.900	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	96	SER	0	-0.053	-0.031	30.720	0.004	0.004	0.000	0.000	0.000	0.000
98	A	97	HIS	1	0.859	0.940	30.294	-0.095	-0.095	0.000	0.000	0.000	0.000
99	A	98	PRO	0	0.029	-0.003	29.982	0.000	0.000	0.000	0.000	0.000	0.000
100	A	99	LEU	0	-0.017	-0.010	30.359	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.815	-0.856	26.743	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	101	PRO	0	0.027	0.021	27.180	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	ILE	0	-0.046	-0.036	24.880	0.005	0.005	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.783	-0.886	28.074	0.069	0.069	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.027	0.008	25.466	0.006	0.006	0.000	0.000	0.000	0.000
106	A	105	VAL	0	-0.010	-0.006	27.896	0.022	0.022	0.000	0.000	0.000	0.000
107	A	106	ASP	-1	-0.781	-0.865	31.126	0.100	0.100	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.019	-0.015	23.727	0.013	0.013	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.738	-0.854	24.990	0.229	0.229	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.755	0.859	28.646	-0.092	-0.092	0.000	0.000	0.000	0.000
111	A	110	GLU	-1	-0.825	-0.885	31.952	0.129	0.129	0.000	0.000	0.000	0.000
112	A	111	CYS	0	-0.070	-0.034	26.896	0.006	0.006	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.034	0.004	28.034	0.025	0.025	0.000	0.000	0.000	0.000
114	A	113	VAL	0	-0.040	-0.008	24.851	0.018	0.018	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.001	0.002	26.264	0.027	0.027	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.067	-0.028	28.709	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	116	ILE	0	0.018	0.011	28.901	0.016	0.016	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.066	-0.032	30.894	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	118	THR	0	-0.006	-0.015	32.393	0.017	0.017	0.000	0.000	0.000	0.000
120	A	119	PRO	0	-0.002	-0.018	33.364	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.785	-0.893	35.583	0.214	0.214	0.000	0.000	0.000	0.000
122	A	121	GLN	0	0.062	0.049	36.746	0.002	0.002	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.063	-0.037	33.015	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.914	-0.952	37.676	0.179	0.179	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.898	-0.949	40.496	0.145	0.145	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.063	-0.029	39.636	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	VAL	0	-0.046	-0.026	38.893	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	GLU	-1	-0.803	-0.890	41.921	0.128	0.128	0.000	0.000	0.000	0.000
129	A	128	ALA	0	-0.017	-0.008	45.190	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	129	ALA	0	-0.040	-0.029	43.661	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	130	ILE	0	-0.002	-0.008	43.915	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	131	ASN	0	-0.028	-0.016	47.108	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	132	ARG	1	0.802	0.899	45.436	-0.135	-0.135	0.000	0.000	0.000	0.000
134	A	133	HIS	1	0.819	0.875	46.946	-0.128	-0.128	0.000	0.000	0.000	0.000
135	A	134	ARG	1	0.918	0.974	50.068	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	135	PRO	0	0.012	-0.011	52.025	0.000	0.000	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.055	-0.034	51.875	0.000	0.000	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.011	0.004	46.544	0.001	0.001	0.000	0.000	0.000	0.000
139	A	138	LEU	0	-0.013	-0.006	50.667	0.002	0.002	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.045	-0.007	53.412	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.821	-0.918	50.852	0.113	0.113	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.853	0.896	50.012	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	142	TYR	0	-0.042	-0.062	43.779	0.005	0.005	0.000	0.000	0.000	0.000
144	A	143	HIS	0	-0.028	-0.002	45.835	0.007	0.007	0.000	0.000	0.000	0.000
145	A	144	PHE	0	0.013	0.021	45.582	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	145	ASN	0	0.008	0.000	42.835	0.015	0.015	0.000	0.000	0.000	0.000
147	A	146	MET	0	0.041	0.023	41.029	0.000	0.000	0.000	0.000	0.000	0.000
148	A	147	GLY	0	0.010	0.010	39.425	0.008	0.008	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.022	-0.015	40.387	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	LEU	0	0.005	0.017	41.543	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	150	MET	0	0.000	-0.002	33.942	0.005	0.005	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.003	0.006	37.681	0.006	0.006	0.000	0.000	0.000	0.000
153	A	152	GLU	-1	-0.774	-0.853	39.362	0.132	0.132	0.000	0.000	0.000	0.000
154	A	153	ALA	0	0.053	0.030	38.226	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	ARG	1	0.780	0.872	30.962	-0.243	-0.243	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.050	-0.031	36.735	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.005	0.007	39.539	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	157	LEU	0	-0.015	0.010	35.382	0.002	0.002	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.874	0.948	31.106	-0.197	-0.197	0.000	0.000	0.000	0.000
160	A	159	TRP	0	0.045	0.002	29.544	0.013	0.013	0.000	0.000	0.000	0.000
161	A	160	ALA	0	0.083	0.067	29.814	0.023	0.023	0.000	0.000	0.000	0.000
162	A	161	ASP	-1	-0.731	-0.876	27.145	0.398	0.398	0.000	0.000	0.000	0.000
163	A	162	GLY	0	0.013	0.011	28.810	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.849	0.910	24.079	-0.466	-0.466	0.000	0.000	0.000	0.000
165	A	164	MET	0	0.024	0.022	29.236	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	165	ILE	0	0.031	0.025	31.609	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	166	LYS	1	0.762	0.858	32.533	-0.256	-0.256	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.025	-0.028	31.144	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.786	-0.874	34.784	0.208	0.208	0.000	0.000	0.000	0.000
170	A	169	VAL	0	-0.023	-0.017	37.484	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	170	ASP	-1	-0.814	-0.891	36.124	0.229	0.229	0.000	0.000	0.000	0.000
172	A	171	MET	0	-0.025	0.007	38.217	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	172	GLN	0	-0.015	-0.036	40.387	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	173	VAL	0	0.001	-0.006	42.591	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	174	LEU	0	-0.020	-0.003	42.199	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	175	HIS	0	-0.042	-0.019	42.788	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.065	-0.014	46.527	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	177	LEU	0	-0.043	0.000	46.760	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.053	0.050	48.702	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	179	PRO	0	0.071	0.027	46.660	0.003	0.003	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.803	0.896	43.856	-0.170	-0.170	0.000	0.000	0.000	0.000
182	A	181	LEU	0	-0.050	-0.023	47.060	0.003	0.003	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.821	-0.878	45.234	0.148	0.148	0.000	0.000	0.000	0.000
184	A	217	THR	0	-0.007	0.001	38.334	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	218	LEU	0	-0.031	-0.015	33.409	0.003	0.003	0.000	0.000	0.000	0.000
186	A	219	SER	0	0.047	0.021	35.500	-0.018	-0.018	0.000	0.000	0.000	0.000
187	A	220	LEU	0	0.033	0.007	37.167	0.010	0.010	0.000	0.000	0.000	0.000
188	A	221	MET	0	-0.004	-0.008	35.923	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	222	GLU	-1	-0.883	-0.945	31.638	0.305	0.305	0.000	0.000	0.000	0.000
190	A	223	GLN	0	-0.058	-0.053	34.416	0.003	0.003	0.000	0.000	0.000	0.000
191	A	224	LEU	0	0.023	0.018	37.096	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	225	ARG	1	0.909	0.964	29.775	-0.340	-0.340	0.000	0.000	0.000	0.000
193	A	226	GLY	0	0.037	0.007	34.977	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	227	GLU	-1	-0.838	-0.894	29.530	0.355	0.355	0.000	0.000	0.000	0.000
195	A	228	ALA	0	-0.032	-0.011	32.836	0.007	0.007	0.000	0.000	0.000	0.000
196	A	229	LEU	0	-0.019	-0.014	34.089	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	230	LYS	1	0.784	0.878	31.055	-0.354	-0.354	0.000	0.000	0.000	0.000
198	A	231	PHE	0	0.007	0.019	36.152	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	232	HIS	0	0.021	0.008	36.386	0.025	0.025	0.000	0.000	0.000	0.000
200	A	233	LYS	1	0.863	0.916	32.159	-0.325	-0.325	0.000	0.000	0.000	0.000
201	A	234	PRO	0	0.048	0.013	36.713	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	235	GLY	0	0.062	0.045	38.295	0.010	0.010	0.000	0.000	0.000	0.000
203	A	236	GLU	-1	-0.849	-0.916	34.960	0.290	0.290	0.000	0.000	0.000	0.000
204	A	237	ASN	0	-0.023	-0.022	39.273	0.010	0.010	0.000	0.000	0.000	0.000
205	A	238	TYR	0	0.002	-0.006	36.833	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	239	LYS	1	0.788	0.898	34.498	-0.290	-0.290	0.000	0.000	0.000	0.000
207	A	240	THR	0	-0.022	-0.008	40.517	0.001	0.001	0.000	0.000	0.000	0.000
208	A	241	PRO	0	0.005	-0.009	42.529	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	242	GLY	0	0.033	0.010	45.045	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	243	TYR	0	-0.061	-0.036	45.585	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	244	VAL	0	0.000	-0.003	47.575	0.001	0.001	0.000	0.000	0.000	0.000
212	A	245	VAL	0	0.003	-0.003	44.857	0.001	0.001	0.000	0.000	0.000	0.000
213	A	246	THR	0	0.043	0.040	48.154	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	247	PRO	0	-0.001	-0.017	49.661	0.006	0.006	0.000	0.000	0.000	0.000
215	A	248	HIS	0	0.025	0.025	50.128	0.006	0.006	0.000	0.000	0.000	0.000
216	A	249	THR	0	-0.002	-0.001	45.678	0.005	0.005	0.000	0.000	0.000	0.000
217	A	250	MET	0	0.025	0.002	42.089	0.006	0.006	0.000	0.000	0.000	0.000
218	A	251	ASN	0	-0.005	0.001	44.798	0.010	0.010	0.000	0.000	0.000	0.000
219	A	252	LEU	0	0.003	0.011	47.094	0.003	0.003	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.038	-0.019	42.870	0.002	0.002	0.000	0.000	0.000	0.000
221	A	254	LYS	1	0.844	0.919	42.622	-0.166	-0.166	0.000	0.000	0.000	0.000
222	A	255	GLN	0	0.027	0.004	43.682	0.002	0.002	0.000	0.000	0.000	0.000
223	A	256	HIS	0	0.004	-0.008	42.757	0.009	0.009	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.024	0.005	38.721	0.003	0.003	0.000	0.000	0.000	0.000
225	A	258	GLU	-1	-0.862	-0.923	41.903	0.178	0.178	0.000	0.000	0.000	0.000
226	A	259	ILE	0	-0.046	-0.014	43.933	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	260	THR	0	-0.065	-0.052	42.264	0.001	0.001	0.000	0.000	0.000	0.000
228	A	261	GLY	0	0.044	0.025	39.867	0.005	0.005	0.000	0.000	0.000	0.000
229	A	262	GLY	0	-0.024	-0.010	37.408	0.014	0.014	0.000	0.000	0.000	0.000
230	A	263	GLN	0	-0.044	-0.032	37.605	0.003	0.003	0.000	0.000	0.000	0.000
231	A	264	VAL	0	-0.014	-0.015	37.880	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	265	ARG	1	0.882	0.941	40.476	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.002	-0.004	43.734	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	267	ARG	1	0.836	0.875	46.466	-0.145	-0.145	0.000	0.000	0.000	0.000
235	A	268	PHE	0	0.010	0.005	50.051	0.001	0.001	0.000	0.000	0.000	0.000
236	A	269	PRO	0	-0.015	0.009	52.550	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	270	PRO	0	-0.008	0.004	55.907	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	271	GLU	-1	-0.864	-0.943	58.751	0.086	0.086	0.000	0.000	0.000	0.000
239	A	272	PRO	0	-0.014	-0.013	61.990	0.001	0.001	0.000	0.000	0.000	0.000
240	A	273	ASN	0	-0.039	-0.032	63.525	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	GLY	0	0.053	0.041	62.816	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	275	ILE	0	-0.034	-0.026	63.028	0.000	0.000	0.000	0.000	0.000	0.000
243	A	276	LEU	0	-0.007	0.005	56.353	0.001	0.001	0.000	0.000	0.000	0.000
244	A	277	HIS	0	0.071	0.028	58.209	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	278	ILE	0	0.062	0.020	53.288	0.004	0.004	0.000	0.000	0.000	0.000
246	A	279	GLY	0	0.020	0.010	53.868	0.005	0.005	0.000	0.000	0.000	0.000
247	A	280	HIS	0	0.022	0.004	53.447	0.005	0.005	0.000	0.000	0.000	0.000
248	A	281	ALA	0	0.048	0.044	51.378	0.004	0.004	0.000	0.000	0.000	0.000
249	A	282	LYS	1	0.879	0.944	46.735	-0.146	-0.146	0.000	0.000	0.000	0.000
250	A	283	ALA	0	-0.022	-0.002	48.555	0.007	0.007	0.000	0.000	0.000	0.000
251	A	284	ILE	0	0.002	0.006	49.041	0.006	0.006	0.000	0.000	0.000	0.000
252	A	285	ASN	0	0.016	-0.015	45.536	0.012	0.012	0.000	0.000	0.000	0.000
253	A	286	PHE	0	-0.025	0.000	42.750	0.009	0.009	0.000	0.000	0.000	0.000
254	A	287	ASN	0	-0.006	-0.011	44.416	0.011	0.011	0.000	0.000	0.000	0.000
255	A	288	PHE	0	0.070	0.025	44.967	0.007	0.007	0.000	0.000	0.000	0.000
256	A	289	GLY	0	0.044	0.026	42.459	0.006	0.006	0.000	0.000	0.000	0.000
257	A	290	TYR	0	-0.030	-0.011	38.437	0.017	0.017	0.000	0.000	0.000	0.000
258	A	291	ALA	0	0.011	0.017	39.747	0.013	0.013	0.000	0.000	0.000	0.000
259	A	292	LYS	1	0.941	0.975	39.525	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	293	ALA	0	0.009	0.010	36.546	0.010	0.010	0.000	0.000	0.000	0.000
261	A	294	ASN	0	-0.120	-0.075	35.097	0.043	0.043	0.000	0.000	0.000	0.000
262	A	295	ASN	0	0.001	0.010	32.630	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	296	GLY	0	0.039	0.024	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	297	ILE	0	-0.037	-0.009	40.329	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	298	CYS	0	-0.041	-0.020	44.056	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	299	PHE	0	0.028	0.018	47.181	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.009	-0.006	50.800	0.001	0.001	0.000	0.000	0.000	0.000
268	A	301	ARG	1	0.792	0.864	53.138	-0.129	-0.129	0.000	0.000	0.000	0.000
269	A	302	PHE	0	0.029	0.004	55.971	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	303	ASP	-1	-0.793	-0.887	59.288	0.095	0.095	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.731	-0.857	61.346	0.088	0.088	0.000	0.000	0.000	0.000
272	A	305	THR	0	-0.027	-0.029	63.189	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	306	ASN	0	-0.044	-0.030	65.839	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	307	PRO	0	-0.013	0.009	68.850	0.001	0.001	0.000	0.000	0.000	0.000
275	A	308	GLU	-1	-0.846	-0.900	69.420	0.074	0.074	0.000	0.000	0.000	0.000
276	A	309	LYS	1	0.875	0.925	71.650	-0.063	-0.063	0.000	0.000	0.000	0.000
277	A	310	GLU	-1	-0.853	-0.911	67.831	0.077	0.077	0.000	0.000	0.000	0.000
278	A	311	GLU	-1	-0.809	-0.907	68.951	0.069	0.069	0.000	0.000	0.000	0.000
279	A	312	ALA	0	0.050	0.016	67.404	0.002	0.002	0.000	0.000	0.000	0.000
280	A	313	LYS	1	0.844	0.932	66.116	-0.066	-0.066	0.000	0.000	0.000	0.000
281	A	314	PHE	0	-0.025	-0.021	64.567	0.002	0.002	0.000	0.000	0.000	0.000
282	A	315	PHE	0	0.061	0.037	61.246	0.003	0.003	0.000	0.000	0.000	0.000
283	A	316	THR	0	-0.017	-0.034	61.308	0.004	0.004	0.000	0.000	0.000	0.000
284	A	317	ALA	0	0.040	0.024	60.266	0.003	0.003	0.000	0.000	0.000	0.000
285	A	318	ILE	0	-0.042	-0.010	57.456	0.004	0.004	0.000	0.000	0.000	0.000
286	A	319	CYS	0	-0.039	-0.017	56.228	0.005	0.005	0.000	0.000	0.000	0.000
287	A	320	ASP	-1	-0.813	-0.874	55.248	0.099	0.099	0.000	0.000	0.000	0.000
288	A	321	MET	0	-0.030	-0.010	55.319	0.003	0.003	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.027	-0.010	50.660	0.004	0.004	0.000	0.000	0.000	0.000
290	A	323	ALA	0	0.023	0.015	50.734	0.006	0.006	0.000	0.000	0.000	0.000
291	A	324	TRP	0	-0.002	-0.010	50.792	0.004	0.004	0.000	0.000	0.000	0.000
292	A	325	LEU	0	-0.044	-0.022	49.508	0.001	0.001	0.000	0.000	0.000	0.000
293	A	326	GLY	0	0.028	0.033	46.821	0.007	0.007	0.000	0.000	0.000	0.000
294	A	327	TYR	0	-0.086	-0.066	43.597	0.016	0.016	0.000	0.000	0.000	0.000
295	A	328	THR	0	0.028	-0.005	47.316	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	329	PRO	0	-0.048	-0.013	47.794	0.007	0.007	0.000	0.000	0.000	0.000
297	A	330	TYR	0	0.008	0.004	46.575	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	331	LYS	1	0.909	0.943	48.529	-0.141	-0.141	0.000	0.000	0.000	0.000
299	A	332	VAL	0	-0.016	0.004	52.168	0.002	0.002	0.000	0.000	0.000	0.000
300	A	333	THR	0	-0.041	-0.030	54.905	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	334	TYR	0	-0.035	-0.020	57.289	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.028	0.009	60.191	0.001	0.001	0.000	0.000	0.000	0.000
303	A	336	SER	0	-0.085	-0.090	61.208	0.000	0.000	0.000	0.000	0.000	0.000
304	A	337	ASP	-1	-0.810	-0.883	60.017	0.096	0.096	0.000	0.000	0.000	0.000
305	A	338	TYR	0	-0.046	-0.056	55.151	0.001	0.001	0.000	0.000	0.000	0.000
306	A	339	PHE	0	0.004	0.014	61.338	0.000	0.000	0.000	0.000	0.000	0.000
307	A	340	ASP	-1	-0.794	-0.883	64.700	0.082	0.082	0.000	0.000	0.000	0.000
308	A	341	GLN	0	-0.006	0.007	58.998	0.000	0.000	0.000	0.000	0.000	0.000
309	A	342	LEU	0	0.044	0.017	59.930	0.000	0.000	0.000	0.000	0.000	0.000
310	A	343	TYR	0	0.010	0.022	63.085	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	344	ALA	0	-0.006	-0.011	63.875	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	345	TRP	0	0.049	0.005	56.234	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	346	ALA	0	0.029	0.029	63.354	0.000	0.000	0.000	0.000	0.000	0.000
314	A	347	VAL	0	-0.018	-0.020	66.299	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	348	GLU	-1	-0.855	-0.910	62.625	0.090	0.090	0.000	0.000	0.000	0.000
316	A	349	LEU	0	0.006	-0.005	62.033	0.000	0.000	0.000	0.000	0.000	0.000
317	A	350	ILE	0	-0.065	-0.022	65.582	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	351	ARG	1	0.929	0.955	67.593	-0.080	-0.080	0.000	0.000	0.000	0.000
319	A	352	ARG	1	0.758	0.857	59.198	-0.103	-0.103	0.000	0.000	0.000	0.000
320	A	353	GLY	0	-0.006	0.007	66.402	0.000	0.000	0.000	0.000	0.000	0.000
321	A	354	LEU	0	-0.046	-0.023	62.283	0.000	0.000	0.000	0.000	0.000	0.000
322	A	355	ALA	0	-0.011	-0.016	66.250	0.002	0.002	0.000	0.000	0.000	0.000
323	A	356	TYR	0	-0.018	-0.025	68.627	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	357	VAL	0	0.000	0.008	72.408	0.001	0.001	0.000	0.000	0.000	0.000
325	A	358	CYM	-1	-0.855	-0.744	74.850	0.064	0.064	0.000	0.000	0.000	0.000
326	A	359	HIS	0	0.015	-0.025	76.678	0.000	0.000	0.000	0.000	0.000	0.000
327	A	360	GLN	0	-0.005	-0.024	76.081	0.000	0.000	0.000	0.000	0.000	0.000
328	A	361	ARG	1	0.916	0.970	77.689	-0.054	-0.054	0.000	0.000	0.000	0.000
329	A	362	GLY	0	-0.053	-0.014	76.210	0.001	0.001	0.000	0.000	0.000	0.000
330	A	370	THR	0	0.030	0.014	71.736	0.000	0.000	0.000	0.000	0.000	0.000
331	A	371	LEU	0	-0.019	-0.009	74.373	0.000	0.000	0.000	0.000	0.000	0.000
332	A	372	PRO	0	0.033	0.025	74.839	0.002	0.002	0.000	0.000	0.000	0.000
333	A	373	SER	0	-0.025	-0.106	75.090	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	374	PRO	0	-0.010	-0.016	76.867	0.001	0.001	0.000	0.000	0.000	0.000
335	A	375	TRP	0	0.018	-0.003	77.784	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	ARG	1	0.823	0.869	69.549	-0.073	-0.073	0.000	0.000	0.000	0.000
337	A	377	ASP	-1	-0.863	-0.924	73.452	0.072	0.072	0.000	0.000	0.000	0.000
338	A	378	ARG	1	0.748	0.868	75.636	-0.062	-0.062	0.000	0.000	0.000	0.000
339	A	379	PRO	0	0.010	0.000	76.139	0.002	0.002	0.000	0.000	0.000	0.000
340	A	380	MET	0	0.028	0.031	72.142	0.001	0.001	0.000	0.000	0.000	0.000
341	A	381	GLU	-1	-0.844	-0.946	74.905	0.066	0.066	0.000	0.000	0.000	0.000
342	A	382	GLU	-1	-0.837	-0.899	77.483	0.058	0.058	0.000	0.000	0.000	0.000
343	A	383	SER	0	0.019	0.002	73.754	0.000	0.000	0.000	0.000	0.000	0.000
344	A	384	LEU	0	-0.022	-0.005	71.575	0.001	0.001	0.000	0.000	0.000	0.000
345	A	385	LEU	0	0.001	0.006	75.037	0.000	0.000	0.000	0.000	0.000	0.000
346	A	386	LEU	0	0.003	-0.011	78.309	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	387	PHE	0	0.052	0.019	69.440	0.000	0.000	0.000	0.000	0.000	0.000
348	A	388	GLU	-1	-0.780	-0.859	75.239	0.068	0.068	0.000	0.000	0.000	0.000
349	A	389	ALA	0	-0.035	-0.022	76.443	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	390	MET	0	-0.059	-0.013	73.858	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	391	ARG	1	0.849	0.922	71.491	-0.073	-0.073	0.000	0.000	0.000	0.000
352	A	392	LYS	1	0.810	0.885	76.037	-0.064	-0.064	0.000	0.000	0.000	0.000
353	A	393	GLY	0	0.055	0.028	79.193	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	394	LYS	1	0.871	0.941	80.963	-0.056	-0.056	0.000	0.000	0.000	0.000
355	A	395	PHE	0	0.031	0.010	80.122	0.000	0.000	0.000	0.000	0.000	0.000
356	A	396	SER	0	0.033	0.008	81.615	0.001	0.001	0.000	0.000	0.000	0.000
357	A	397	GLU	-1	-0.837	-0.922	78.279	0.064	0.064	0.000	0.000	0.000	0.000
358	A	398	GLY	0	-0.026	-0.013	77.648	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	399	GLU	-1	-0.868	-0.912	78.612	0.053	0.053	0.000	0.000	0.000	0.000
360	A	400	ALA	0	0.016	0.024	78.232	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	401	THR	0	-0.054	-0.038	72.600	0.001	0.001	0.000	0.000	0.000	0.000
362	A	402	LEU	0	0.007	0.028	68.555	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	403	ARG	1	0.819	0.853	69.192	-0.071	-0.071	0.000	0.000	0.000	0.000
364	A	404	MET	0	0.033	0.025	61.773	0.000	0.000	0.000	0.000	0.000	0.000
365	A	405	LYS	1	0.824	0.905	66.379	-0.075	-0.075	0.000	0.000	0.000	0.000
366	A	406	LEU	0	-0.031	-0.010	61.549	0.002	0.002	0.000	0.000	0.000	0.000
367	A	407	VAL	0	0.015	0.007	64.094	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	408	MET	0	-0.027	-0.004	61.576	0.004	0.004	0.000	0.000	0.000	0.000
369	A	409	GLU	-1	-0.811	-0.932	55.718	0.114	0.114	0.000	0.000	0.000	0.000
370	A	410	ASP	-1	-0.819	-0.883	60.178	0.091	0.091	0.000	0.000	0.000	0.000
371	A	411	GLY	0	0.009	0.008	62.796	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	412	LYS	1	0.810	0.891	64.617	-0.089	-0.089	0.000	0.000	0.000	0.000
373	A	413	MET	0	0.020	0.011	66.172	0.003	0.003	0.000	0.000	0.000	0.000
374	A	414	ASP	-1	-0.757	-0.829	67.907	0.075	0.075	0.000	0.000	0.000	0.000
375	A	415	PRO	0	0.027	0.028	64.077	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	416	VAL	0	-0.007	-0.009	67.187	0.000	0.000	0.000	0.000	0.000	0.000
377	A	417	ALA	0	0.014	0.018	66.031	0.003	0.003	0.000	0.000	0.000	0.000
378	A	418	TYR	0	0.003	-0.022	65.743	0.001	0.001	0.000	0.000	0.000	0.000
379	A	419	ARG	1	0.931	0.967	69.777	-0.075	-0.075	0.000	0.000	0.000	0.000
380	A	420	VAL	0	0.009	0.016	72.962	0.001	0.001	0.000	0.000	0.000	0.000
381	A	421	LYS	1	0.802	0.897	69.874	-0.076	-0.076	0.000	0.000	0.000	0.000
382	A	422	TYR	0	0.004	-0.031	76.018	0.001	0.001	0.000	0.000	0.000	0.000
383	A	423	THR	0	-0.025	0.006	75.205	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	424	PRO	0	-0.021	-0.015	75.391	0.002	0.002	0.000	0.000	0.000	0.000
385	A	425	HIS	0	0.017	0.012	66.908	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	426	HIS	0	-0.053	-0.029	67.492	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	427	ARG	1	0.835	0.912	62.315	-0.092	-0.092	0.000	0.000	0.000	0.000
388	A	428	THR	0	-0.056	-0.040	67.757	0.000	0.000	0.000	0.000	0.000	0.000
389	A	429	GLY	0	0.027	0.017	70.452	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	430	ASP	-1	-0.900	-0.954	74.054	0.062	0.062	0.000	0.000	0.000	0.000
391	A	431	LYS	1	0.795	0.897	68.031	-0.080	-0.080	0.000	0.000	0.000	0.000
392	A	432	TRP	0	-0.015	-0.011	68.175	0.000	0.000	0.000	0.000	0.000	0.000
393	A	433	CYS	0	0.026	0.043	73.427	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	434	ILE	0	-0.058	-0.024	71.344	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	435	TYR	0	0.033	-0.011	68.921	0.002	0.002	0.000	0.000	0.000	0.000
396	A	436	PRO	0	0.001	0.013	64.640	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	437	THR	0	-0.037	-0.041	65.244	0.000	0.000	0.000	0.000	0.000	0.000
398	A	438	TYR	0	0.037	0.031	57.856	0.003	0.003	0.000	0.000	0.000	0.000
399	A	439	ASP	-1	-0.826	-0.893	59.587	0.104	0.104	0.000	0.000	0.000	0.000
400	A	440	TYR	0	-0.007	-0.031	59.181	0.004	0.004	0.000	0.000	0.000	0.000
401	A	441	THR	0	0.014	-0.011	59.879	0.002	0.002	0.000	0.000	0.000	0.000
402	A	442	HIS	0	-0.018	-0.020	56.224	0.007	0.007	0.000	0.000	0.000	0.000
403	A	443	CYS	0	-0.051	0.009	54.542	0.005	0.005	0.000	0.000	0.000	0.000
404	A	444	LEU	0	0.069	0.028	54.530	0.005	0.005	0.000	0.000	0.000	0.000
405	A	445	CYS	0	-0.040	-0.022	55.836	0.001	0.001	0.000	0.000	0.000	0.000
406	A	446	ASP	-1	-0.715	-0.814	51.110	0.141	0.141	0.000	0.000	0.000	0.000
407	A	447	SER	0	-0.049	-0.036	50.863	0.006	0.006	0.000	0.000	0.000	0.000
408	A	448	ILE	0	-0.008	-0.003	51.629	0.004	0.004	0.000	0.000	0.000	0.000
409	A	449	GLU	-1	-0.744	-0.834	50.807	0.131	0.131	0.000	0.000	0.000	0.000
410	A	450	HIS	0	0.017	0.019	46.889	0.013	0.013	0.000	0.000	0.000	0.000
411	A	451	ILE	0	-0.018	0.006	46.355	0.009	0.009	0.000	0.000	0.000	0.000
412	A	452	THR	0	0.022	0.008	41.682	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	453	HIS	0	-0.014	0.021	39.612	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	454	SER	0	-0.029	-0.031	44.671	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	455	LEU	0	0.007	0.003	43.692	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	456	CYS	0	-0.056	0.009	48.051	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	457	THR	0	0.002	-0.004	50.874	0.003	0.003	0.000	0.000	0.000	0.000
418	A	458	LYS	1	0.883	0.936	49.301	-0.145	-0.145	0.000	0.000	0.000	0.000
419	A	459	GLU	-1	-0.781	-0.892	54.810	0.101	0.101	0.000	0.000	0.000	0.000
420	A	460	PHE	0	-0.001	0.012	58.085	0.000	0.000	0.000	0.000	0.000	0.000
421	A	461	GLN	0	-0.052	-0.041	58.736	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	462	ALA	0	0.036	0.034	53.814	0.002	0.002	0.000	0.000	0.000	0.000
423	A	463	ARG	1	0.788	0.877	54.990	-0.098	-0.098	0.000	0.000	0.000	0.000
424	A	464	ARG	1	0.902	0.955	47.932	-0.155	-0.155	0.000	0.000	0.000	0.000
425	A	465	SER	0	-0.024	-0.003	53.766	0.003	0.003	0.000	0.000	0.000	0.000
426	A	466	SER	0	-0.042	-0.044	55.110	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	467	TYR	0	0.032	0.010	51.448	0.000	0.000	0.000	0.000	0.000	0.000
428	A	468	PHE	0	0.031	-0.014	47.920	0.002	0.002	0.000	0.000	0.000	0.000
429	A	469	TRP	0	-0.004	0.011	53.519	0.000	0.000	0.000	0.000	0.000	0.000
430	A	470	LEU	0	-0.010	-0.002	56.969	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	471	CYS	0	0.022	0.006	53.391	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	472	ASN	0	-0.016	-0.025	51.577	0.001	0.001	0.000	0.000	0.000	0.000
433	A	473	ALA	0	-0.010	0.008	55.375	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	474	LEU	0	-0.032	-0.024	57.963	-0.004	-0.004	0.000	0.000	0.000	0.000
435	A	475	ASP	-1	-0.864	-0.911	55.082	0.115	0.115	0.000	0.000	0.000	0.000
436	A	476	VAL	0	0.002	0.014	54.156	0.003	0.003	0.000	0.000	0.000	0.000
437	A	477	TYR	0	0.001	-0.022	45.694	0.006	0.006	0.000	0.000	0.000	0.000
438	A	478	CYS	0	0.017	0.031	49.437	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	479	PRO	0	0.041	0.039	47.453	0.009	0.009	0.000	0.000	0.000	0.000
440	A	480	VAL	0	-0.001	0.007	43.685	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	481	GLN	0	-0.021	-0.022	46.788	0.001	0.001	0.000	0.000	0.000	0.000
442	A	482	TRP	0	0.024	-0.003	43.826	0.003	0.003	0.000	0.000	0.000	0.000
443	A	483	GLU	-1	-0.838	-0.921	47.655	0.147	0.147	0.000	0.000	0.000	0.000
444	A	484	TYR	0	0.044	0.033	47.545	0.002	0.002	0.000	0.000	0.000	0.000
445	A	485	GLY	0	-0.013	-0.012	49.243	-0.007	-0.007	0.000	0.000	0.000	0.000
446	A	486	ARG	1	0.829	0.893	51.379	-0.097	-0.097	0.000	0.000	0.000	0.000
447	A	487	LEU	0	0.023	0.027	50.985	0.000	0.000	0.000	0.000	0.000	0.000
448	A	488	ASN	0	-0.024	-0.012	53.983	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	489	LEU	0	-0.006	0.012	55.240	0.003	0.003	0.000	0.000	0.000	0.000
450	A	490	HIS	0	0.045	0.010	58.689	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	491	TYR	0	0.010	0.010	61.865	0.000	0.000	0.000	0.000	0.000	0.000
452	A	492	ALA	0	0.005	0.009	61.806	0.000	0.000	0.000	0.000	0.000	0.000
453	A	493	VAL	0	-0.018	-0.011	63.546	0.002	0.002	0.000	0.000	0.000	0.000
454	A	494	VAL	0	-0.006	-0.010	61.194	0.000	0.000	0.000	0.000	0.000	0.000
455	A	495	SER	0	-0.035	-0.017	64.412	0.001	0.001	0.000	0.000	0.000	0.000
456	A	496	LYS	1	0.896	0.941	66.413	-0.078	-0.078	0.000	0.000	0.000	0.000
457	A	497	ARG	1	0.990	0.980	67.934	-0.066	-0.066	0.000	0.000	0.000	0.000
458	A	498	LYS	1	0.776	0.903	68.971	-0.071	-0.071	0.000	0.000	0.000	0.000
459	A	499	ILE	0	0.052	0.024	65.286	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	500	LEU	0	0.026	0.009	69.925	-0.002	-0.002	0.000	0.000	0.000	0.000
461	A	501	GLN	0	0.003	-0.004	72.732	0.000	0.000	0.000	0.000	0.000	0.000
462	A	502	LEU	0	-0.006	0.011	70.007	-0.002	-0.002	0.000	0.000	0.000	0.000
463	A	503	VAL	0	-0.010	0.014	71.823	-0.001	-0.001	0.000	0.000	0.000	0.000
464	A	504	ALA	0	-0.050	-0.024	74.504	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	505	THR	0	-0.062	-0.046	77.013	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	506	GLY	0	0.007	0.011	77.407	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	507	ALA	0	-0.005	0.008	74.646	0.000	0.000	0.000	0.000	0.000	0.000
468	A	508	VAL	0	-0.042	-0.028	69.917	0.001	0.001	0.000	0.000	0.000	0.000
469	A	509	ARG	1	0.800	0.887	68.941	-0.061	-0.061	0.000	0.000	0.000	0.000
470	A	510	ASP	-1	-0.746	-0.872	70.331	0.065	0.065	0.000	0.000	0.000	0.000
471	A	511	TRP	0	-0.009	-0.027	63.919	0.002	0.002	0.000	0.000	0.000	0.000
472	A	512	ASP	-1	-0.852	-0.922	64.688	0.073	0.073	0.000	0.000	0.000	0.000
473	A	513	ASP	-1	-0.736	-0.847	65.474	0.063	0.063	0.000	0.000	0.000	0.000
474	A	514	PRO	0	-0.005	-0.008	64.094	0.002	0.002	0.000	0.000	0.000	0.000
475	A	515	ARG	1	0.785	0.882	64.292	-0.059	-0.059	0.000	0.000	0.000	0.000
476	A	516	LEU	0	-0.049	-0.007	64.956	0.000	0.000	0.000	0.000	0.000	0.000
477	A	517	PHE	0	0.034	0.002	59.096	0.003	0.003	0.000	0.000	0.000	0.000
478	A	518	THR	0	-0.007	-0.014	59.883	0.004	0.004	0.000	0.000	0.000	0.000
479	A	519	LEU	0	-0.034	-0.020	54.718	0.000	0.000	0.000	0.000	0.000	0.000
480	A	520	THR	0	0.071	0.025	58.251	0.001	0.001	0.000	0.000	0.000	0.000
481	A	521	ALA	0	0.005	0.018	60.685	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	522	LEU	0	-0.059	-0.013	56.644	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	523	ARG	1	0.835	0.894	56.956	-0.092	-0.092	0.000	0.000	0.000	0.000
484	A	524	ARG	1	0.705	0.815	58.487	-0.068	-0.068	0.000	0.000	0.000	0.000
485	A	525	ARG	1	0.765	0.870	60.093	-0.080	-0.080	0.000	0.000	0.000	0.000
486	A	526	GLY	0	0.041	0.018	58.982	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	527	PHE	0	-0.017	-0.025	54.614	0.002	0.002	0.000	0.000	0.000	0.000
488	A	528	PRO	0	0.008	0.016	50.683	-0.001	-0.001	0.000	0.000	0.000	0.000
489	A	529	PRO	0	0.042	0.023	49.876	0.001	0.001	0.000	0.000	0.000	0.000
490	A	530	GLU	-1	-0.819	-0.933	46.079	0.128	0.128	0.000	0.000	0.000	0.000
491	A	531	ALA	0	-0.012	0.009	47.038	0.005	0.005	0.000	0.000	0.000	0.000
492	A	532	ILE	0	0.003	0.006	49.245	0.001	0.001	0.000	0.000	0.000	0.000
493	A	533	ASN	0	0.024	0.011	45.433	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	534	ASN	0	0.018	0.004	43.470	0.014	0.014	0.000	0.000	0.000	0.000
495	A	535	PHE	0	0.017	0.001	45.402	0.003	0.003	0.000	0.000	0.000	0.000
496	A	536	CYS	0	-0.070	-0.037	46.788	0.001	0.001	0.000	0.000	0.000	0.000
497	A	537	ALA	0	-0.002	-0.002	41.631	0.005	0.005	0.000	0.000	0.000	0.000
498	A	538	ARG	1	0.929	0.958	42.459	-0.123	-0.123	0.000	0.000	0.000	0.000
499	A	539	VAL	0	-0.044	-0.010	44.664	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	540	GLY	0	0.032	0.039	43.340	0.000	0.000	0.000	0.000	0.000	0.000
501	A	541	VAL	0	-0.023	-0.013	40.268	-0.008	-0.008	0.000	0.000	0.000	0.000
502	A	542	THR	0	-0.010	-0.010	42.287	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	543	VAL	0	0.039	0.033	44.926	0.000	0.000	0.000	0.000	0.000	0.000
504	A	544	ALA	0	0.019	0.001	48.281	0.000	0.000	0.000	0.000	0.000	0.000
505	A	545	GLN	0	-0.048	-0.022	51.911	0.001	0.001	0.000	0.000	0.000	0.000
506	A	546	THR	0	-0.012	-0.019	51.488	-0.002	-0.002	0.000	0.000	0.000	0.000
507	A	547	THR	0	-0.004	-0.002	54.422	0.003	0.003	0.000	0.000	0.000	0.000
508	A	548	MET	0	-0.011	0.002	49.715	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	549	GLU	-1	-0.746	-0.880	55.897	0.076	0.076	0.000	0.000	0.000	0.000
510	A	550	PRO	0	-0.005	0.003	55.872	0.004	0.004	0.000	0.000	0.000	0.000
511	A	551	HIS	0	0.109	0.060	54.836	0.001	0.001	0.000	0.000	0.000	0.000
512	A	552	LEU	0	-0.039	-0.016	51.381	0.002	0.002	0.000	0.000	0.000	0.000
513	A	553	LEU	0	-0.017	0.004	51.280	0.005	0.005	0.000	0.000	0.000	0.000
514	A	554	GLU	-1	-0.819	-0.914	52.754	0.080	0.080	0.000	0.000	0.000	0.000
515	A	555	ALA	0	0.017	0.016	50.787	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	556	CYS	0	-0.009	0.006	48.717	0.003	0.003	0.000	0.000	0.000	0.000
517	A	557	VAL	0	-0.037	-0.022	49.536	0.003	0.003	0.000	0.000	0.000	0.000
518	A	558	ARG	1	0.803	0.879	51.963	-0.081	-0.081	0.000	0.000	0.000	0.000
519	A	559	ASP	-1	-0.917	-0.957	46.623	0.106	0.106	0.000	0.000	0.000	0.000
520	A	560	VAL	0	-0.043	-0.017	46.572	0.002	0.002	0.000	0.000	0.000	0.000
521	A	561	LEU	0	-0.010	-0.008	48.406	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	562	ASN	0	-0.046	-0.019	47.763	-0.008	-0.008	0.000	0.000	0.000	0.000
523	A	563	ASP	-1	-0.845	-0.907	44.541	0.100	0.100	0.000	0.000	0.000	0.000
524	A	564	THR	0	-0.077	-0.052	47.798	0.002	0.002	0.000	0.000	0.000	0.000
525	A	565	ALA	0	-0.036	-0.016	49.803	-0.001	-0.001	0.000	0.000	0.000	0.000
526	A	566	PRO	0	-0.001	0.018	53.528	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	567	ARG	1	0.811	0.901	54.499	-0.054	-0.054	0.000	0.000	0.000	0.000
528	A	568	ALA	0	0.019	0.010	57.103	-0.001	-0.001	0.000	0.000	0.000	0.000
529	A	569	MET	0	-0.043	-0.006	60.873	0.000	0.000	0.000	0.000	0.000	0.000
530	A	570	ALA	0	0.017	-0.002	63.968	0.000	0.000	0.000	0.000	0.000	0.000
531	A	571	VAL	0	-0.025	-0.006	66.699	0.000	0.000	0.000	0.000	0.000	0.000
532	A	572	LEU	0	0.039	0.029	69.382	0.000	0.000	0.000	0.000	0.000	0.000
533	A	573	GLU	-1	-0.858	-0.934	72.144	0.037	0.037	0.000	0.000	0.000	0.000
534	A	574	SER	0	-0.015	-0.006	74.092	0.000	0.000	0.000	0.000	0.000	0.000
535	A	575	LEU	0	-0.003	0.002	75.337	-0.001	-0.001	0.000	0.000	0.000	0.000
536	A	576	ARG	1	0.951	0.983	76.073	-0.026	-0.026	0.000	0.000	0.000	0.000
537	A	577	VAL	0	0.008	0.018	74.805	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	578	ILE	0	-0.021	-0.007	77.698	0.000	0.000	0.000	0.000	0.000	0.000
539	A	579	ILE	0	-0.022	0.012	73.639	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	580	THR	0	-0.008	-0.023	77.583	0.000	0.000	0.000	0.000	0.000	0.000
541	A	581	ASN	0	-0.022	-0.010	75.830	0.000	0.000	0.000	0.000	0.000	0.000
542	A	582	PHE	0	-0.049	-0.016	71.670	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	583	PRO	0	-0.010	-0.025	72.252	0.000	0.000	0.000	0.000	0.000	0.000
544	A	584	ALA	0	-0.019	-0.001	75.209	0.000	0.000	0.000	0.000	0.000	0.000
545	A	585	ALA	0	0.017	0.021	74.102	0.001	0.001	0.000	0.000	0.000	0.000
546	A	586	LYS	1	0.918	0.962	66.141	-0.023	-0.023	0.000	0.000	0.000	0.000
547	A	587	SER	0	0.018	-0.007	65.710	-0.001	-0.001	0.000	0.000	0.000	0.000
548	A	588	LEU	0	-0.027	-0.014	67.890	0.001	0.001	0.000	0.000	0.000	0.000
549	A	589	ASP	-1	-0.822	-0.899	63.836	0.039	0.039	0.000	0.000	0.000	0.000
550	A	590	ILE	0	-0.068	-0.041	62.843	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	591	GLN	0	0.000	0.012	56.295	0.000	0.000	0.000	0.000	0.000	0.000
552	A	592	VAL	0	0.023	0.020	58.207	-0.001	-0.001	0.000	0.000	0.000	0.000
553	A	593	PRO	0	0.005	0.004	53.230	0.002	0.002	0.000	0.000	0.000	0.000
554	A	594	ASN	0	-0.011	-0.009	52.303	-0.002	-0.002	0.000	0.000	0.000	0.000
555	A	595	PHE	0	0.063	0.011	49.815	0.002	0.002	0.000	0.000	0.000	0.000
556	A	596	PRO	0	0.015	0.021	50.476	0.000	0.000	0.000	0.000	0.000	0.000
557	A	597	ALA	0	-0.004	-0.001	46.998	-0.002	-0.002	0.000	0.000	0.000	0.000
558	A	598	ASH	0	-0.023	-0.009	44.352	0.002	0.002	0.000	0.000	0.000	0.000
559	A	599	GLU	-1	-0.775	-0.907	46.811	0.055	0.055	0.000	0.000	0.000	0.000
560	A	600	THR	0	-0.061	-0.038	43.428	0.001	0.001	0.000	0.000	0.000	0.000
561	A	601	LYS	1	0.824	0.929	46.010	-0.089	-0.089	0.000	0.000	0.000	0.000
562	A	602	GLY	0	0.005	0.024	48.602	0.000	0.000	0.000	0.000	0.000	0.000
563	A	603	PHE	0	-0.029	-0.021	51.448	0.000	0.000	0.000	0.000	0.000	0.000
564	A	604	HIS	0	0.004	0.019	55.168	-0.001	-0.001	0.000	0.000	0.000	0.000
565	A	605	GLN	0	-0.054	-0.034	58.640	0.000	0.000	0.000	0.000	0.000	0.000
566	A	606	VAL	0	0.045	0.014	62.034	0.001	0.001	0.000	0.000	0.000	0.000
567	A	607	PRO	0	0.021	0.019	64.898	-0.002	-0.002	0.000	0.000	0.000	0.000
568	A	608	PHE	0	-0.054	-0.050	68.387	-0.001	-0.001	0.000	0.000	0.000	0.000
569	A	609	ALA	0	-0.003	0.004	69.658	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	610	PRO	0	0.020	0.001	73.302	0.001	0.001	0.000	0.000	0.000	0.000
571	A	611	ILE	0	-0.045	-0.031	75.090	-0.001	-0.001	0.000	0.000	0.000	0.000
572	A	612	VAL	0	0.025	0.015	70.788	0.001	0.001	0.000	0.000	0.000	0.000
573	A	613	PHE	0	0.014	0.006	72.833	-0.001	-0.001	0.000	0.000	0.000	0.000
574	A	614	ILE	0	0.009	-0.010	70.290	0.001	0.001	0.000	0.000	0.000	0.000
575	A	615	GLU	-1	-0.800	-0.861	68.914	0.042	0.042	0.000	0.000	0.000	0.000
576	A	616	ARG	1	0.829	0.887	72.059	-0.032	-0.032	0.000	0.000	0.000	0.000
577	A	617	THR	0	-0.025	-0.035	71.192	-0.001	-0.001	0.000	0.000	0.000	0.000
578	A	618	ASP	-1	-0.882	-0.943	68.629	0.037	0.037	0.000	0.000	0.000	0.000
579	A	619	PHE	0	-0.038	-0.020	71.799	-0.001	-0.001	0.000	0.000	0.000	0.000
580	A	620	LYS	1	0.796	0.867	75.111	-0.026	-0.026	0.000	0.000	0.000	0.000
581	A	621	GLU	-1	-0.904	-0.951	77.268	0.024	0.024	0.000	0.000	0.000	0.000
582	A	622	GLU	-1	-0.914	-0.952	79.821	0.021	0.021	0.000	0.000	0.000	0.000
583	A	623	PRO	0	0.002	0.021	76.426	0.001	0.001	0.000	0.000	0.000	0.000
584	A	624	GLU	-1	-0.864	-0.931	72.937	0.029	0.029	0.000	0.000	0.000	0.000
585	A	625	PRO	0	-0.038	-0.038	70.821	0.000	0.000	0.000	0.000	0.000	0.000
586	A	626	GLY	0	0.005	0.004	68.691	0.000	0.000	0.000	0.000	0.000	0.000
587	A	627	PHE	0	-0.031	0.005	69.396	0.001	0.001	0.000	0.000	0.000	0.000
588	A	628	LYS	1	0.811	0.900	67.229	-0.035	-0.035	0.000	0.000	0.000	0.000
589	A	629	ARG	1	0.873	0.924	69.818	-0.026	-0.026	0.000	0.000	0.000	0.000
590	A	639	ARG	1	0.873	0.952	66.501	-0.031	-0.031	0.000	0.000	0.000	0.000
591	A	640	HIS	0	-0.082	-0.072	58.813	-0.003	-0.003	0.000	0.000	0.000	0.000
592	A	641	THR	0	0.023	0.018	60.751	0.001	0.001	0.000	0.000	0.000	0.000
593	A	642	GLY	0	0.006	0.014	62.634	-0.001	-0.001	0.000	0.000	0.000	0.000
594	A	643	TYR	0	-0.064	-0.045	65.330	-0.002	-0.002	0.000	0.000	0.000	0.000
595	A	644	VAL	0	0.082	0.026	66.973	0.001	0.001	0.000	0.000	0.000	0.000
596	A	645	ILE	0	-0.045	-0.022	69.146	0.001	0.001	0.000	0.000	0.000	0.000
597	A	646	GLU	-1	-0.785	-0.897	72.186	0.023	0.023	0.000	0.000	0.000	0.000
598	A	647	LEU	0	0.022	0.015	74.717	0.000	0.000	0.000	0.000	0.000	0.000
599	A	648	GLN	0	-0.078	-0.033	77.960	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	649	HIS	0	0.004	-0.003	81.079	-0.001	-0.001	0.000	0.000	0.000	0.000
601	A	650	VAL	0	0.029	0.013	81.504	0.001	0.001	0.000	0.000	0.000	0.000
602	A	651	VAL	0	-0.034	-0.002	83.833	-0.001	-0.001	0.000	0.000	0.000	0.000
603	A	652	LYS	1	0.877	0.922	85.171	-0.021	-0.021	0.000	0.000	0.000	0.000
604	A	653	GLY	0	0.046	0.034	87.589	-0.001	-0.001	0.000	0.000	0.000	0.000
605	A	654	PRO	0	-0.013	-0.017	89.496	0.000	0.000	0.000	0.000	0.000	0.000
606	A	655	SER	0	0.010	0.010	89.873	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	656	GLY	0	0.044	0.010	87.263	-0.001	-0.001	0.000	0.000	0.000	0.000
608	A	657	CYS	0	-0.086	-0.045	84.712	0.001	0.001	0.000	0.000	0.000	0.000
609	A	658	VAL	0	0.081	0.048	81.129	-0.001	-0.001	0.000	0.000	0.000	0.000
610	A	659	GLU	-1	-0.849	-0.899	82.374	0.029	0.029	0.000	0.000	0.000	0.000
611	A	660	SER	0	-0.091	-0.068	80.819	0.000	0.000	0.000	0.000	0.000	0.000
612	A	661	LEU	0	0.034	0.022	77.168	-0.001	-0.001	0.000	0.000	0.000	0.000
613	A	662	GLU	-1	-0.824	-0.869	80.051	0.019	0.019	0.000	0.000	0.000	0.000
614	A	663	VAL	0	-0.015	-0.018	74.878	0.000	0.000	0.000	0.000	0.000	0.000
615	A	664	THR	0	-0.053	-0.035	76.485	0.000	0.000	0.000	0.000	0.000	0.000
616	A	665	CYM	-1	-0.729	-0.798	72.291	0.017	0.017	0.000	0.000	0.000	0.000
617	A	666	ARG	1	0.795	0.830	69.433	-0.015	-0.015	0.000	0.000	0.000	0.000
618	A	667	ARG	1	0.907	0.928	62.328	-0.017	-0.017	0.000	0.000	0.000	0.000
619	A	668	ALA	0	-0.027	-0.001	64.957	-0.001	-0.001	0.000	0.000	0.000	0.000
620	A	669	ASP	-1	-0.836	-0.881	60.074	0.017	0.017	0.000	0.000	0.000	0.000
621	A	670	ALA	0	0.045	-0.001	59.838	0.002	0.002	0.000	0.000	0.000	0.000
622	A	671	GLY	0	-0.030	-0.010	61.866	-0.002	-0.002	0.000	0.000	0.000	0.000
623	A	672	GLU	-1	-0.913	-0.938	56.955	0.030	0.030	0.000	0.000	0.000	0.000
624	A	673	LYS	1	0.804	0.903	58.597	-0.024	-0.024	0.000	0.000	0.000	0.000
625	A	674	PRO	0	-0.014	-0.023	62.968	0.000	0.000	0.000	0.000	0.000	0.000
626	A	675	LYN	0	0.018	0.019	64.867	0.000	0.000	0.000	0.000	0.000	0.000
627	A	676	ALA	0	0.051	0.007	63.704	0.001	0.001	0.000	0.000	0.000	0.000
628	A	677	PHE	0	-0.025	0.023	58.044	0.000	0.000	0.000	0.000	0.000	0.000
629	A	678	ILE	0	0.008	0.016	63.550	0.002	0.002	0.000	0.000	0.000	0.000
630	A	679	HIS	0	0.017	-0.019	63.972	-0.001	-0.001	0.000	0.000	0.000	0.000
631	A	680	TRP	0	0.008	-0.005	64.397	-0.002	-0.002	0.000	0.000	0.000	0.000
632	A	681	VAL	0	0.050	0.024	66.989	0.001	0.001	0.000	0.000	0.000	0.000
633	A	682	SER	0	-0.042	-0.033	69.301	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	683	GLN	0	-0.030	-0.031	70.477	0.000	0.000	0.000	0.000	0.000	0.000
635	A	684	PRO	0	0.017	0.017	70.788	0.001	0.001	0.000	0.000	0.000	0.000
636	A	685	LEU	0	0.023	0.017	67.940	-0.001	-0.001	0.000	0.000	0.000	0.000
637	A	686	MET	0	-0.006	0.002	71.236	0.001	0.001	0.000	0.000	0.000	0.000
638	A	687	CYS	0	-0.053	-0.018	69.349	0.001	0.001	0.000	0.000	0.000	0.000
639	A	688	GLU	-1	-0.817	-0.886	71.413	0.050	0.050	0.000	0.000	0.000	0.000
640	A	689	VAL	0	0.005	-0.003	67.269	0.002	0.002	0.000	0.000	0.000	0.000
641	A	690	ARG	1	0.803	0.875	68.446	-0.057	-0.057	0.000	0.000	0.000	0.000
642	A	691	LEU	0	0.025	0.014	66.751	0.003	0.003	0.000	0.000	0.000	0.000
643	A	692	TYR	0	-0.044	-0.045	65.772	-0.001	-0.001	0.000	0.000	0.000	0.000
644	A	693	GLU	-1	-0.766	-0.869	66.677	0.059	0.059	0.000	0.000	0.000	0.000
645	A	694	ARG	1	0.756	0.866	66.005	-0.057	-0.057	0.000	0.000	0.000	0.000
646	A	695	LEU	0	0.029	0.014	67.297	-0.002	-0.002	0.000	0.000	0.000	0.000
647	A	696	PHE	0	-0.017	-0.010	68.015	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	697	GLN	0	0.041	0.028	69.279	0.002	0.002	0.000	0.000	0.000	0.000
649	A	698	HIS	1	0.840	0.927	68.370	-0.060	-0.060	0.000	0.000	0.000	0.000
650	A	699	LYS	1	0.817	0.901	59.611	-0.074	-0.074	0.000	0.000	0.000	0.000
651	A	700	ASN	0	-0.008	-0.044	63.822	0.003	0.003	0.000	0.000	0.000	0.000
652	A	701	PRO	0	-0.012	-0.009	63.982	-0.001	-0.001	0.000	0.000	0.000	0.000
653	A	702	GLU	-1	-0.753	-0.889	65.976	0.070	0.070	0.000	0.000	0.000	0.000
654	A	703	ASP	-1	-0.861	-0.926	67.493	0.069	0.069	0.000	0.000	0.000	0.000
655	A	704	PRO	0	-0.027	-0.010	69.218	0.000	0.000	0.000	0.000	0.000	0.000
656	A	705	THR	0	-0.008	-0.032	65.772	0.000	0.000	0.000	0.000	0.000	0.000
657	A	706	GLU	-1	-0.812	-0.885	68.001	0.066	0.066	0.000	0.000	0.000	0.000
658	A	707	VAL	0	-0.046	-0.019	71.336	-0.002	-0.002	0.000	0.000	0.000	0.000
659	A	708	PRO	0	0.040	0.036	72.847	-0.002	-0.002	0.000	0.000	0.000	0.000
660	A	709	GLY	0	-0.016	-0.006	75.813	-0.001	-0.001	0.000	0.000	0.000	0.000
661	A	710	GLY	0	-0.030	-0.035	75.842	0.000	0.000	0.000	0.000	0.000	0.000
662	A	711	PHE	0	0.053	0.014	71.480	0.000	0.000	0.000	0.000	0.000	0.000
663	A	712	LEU	0	-0.017	-0.014	73.362	0.000	0.000	0.000	0.000	0.000	0.000
664	A	713	SER	0	-0.010	-0.003	75.875	-0.001	-0.001	0.000	0.000	0.000	0.000
665	A	714	ASP	-1	-0.817	-0.901	71.856	0.057	0.057	0.000	0.000	0.000	0.000
666	A	715	LEU	0	-0.038	-0.009	72.795	0.001	0.001	0.000	0.000	0.000	0.000
667	A	716	ASN	0	-0.077	-0.044	70.581	-0.004	-0.004	0.000	0.000	0.000	0.000
668	A	717	LEU	0	0.002	-0.013	73.935	0.000	0.000	0.000	0.000	0.000	0.000
669	A	718	ALA	0	-0.005	0.012	73.363	-0.001	-0.001	0.000	0.000	0.000	0.000
670	A	719	SER	0	-0.027	-0.014	72.277	0.000	0.000	0.000	0.000	0.000	0.000
671	A	720	LEU	0	-0.013	-0.011	71.282	0.002	0.002	0.000	0.000	0.000	0.000
672	A	721	HIS	0	0.023	0.015	71.165	-0.003	-0.003	0.000	0.000	0.000	0.000
673	A	722	VAL	0	0.002	-0.001	72.014	0.002	0.002	0.000	0.000	0.000	0.000
674	A	723	VAL	0	-0.007	-0.006	71.227	-0.001	-0.001	0.000	0.000	0.000	0.000
675	A	724	ASP	-1	-0.953	-0.975	74.281	0.043	0.043	0.000	0.000	0.000	0.000
676	A	725	ALA	0	-0.036	-0.021	74.257	-0.001	-0.001	0.000	0.000	0.000	0.000
677	A	726	ALA	0	0.042	0.044	72.561	-0.001	-0.001	0.000	0.000	0.000	0.000
678	A	727	LEU	0	-0.011	0.001	71.956	0.001	0.001	0.000	0.000	0.000	0.000
679	A	728	VAL	0	0.001	-0.014	65.856	0.001	0.001	0.000	0.000	0.000	0.000
680	A	729	ASP	-1	-0.767	-0.900	63.720	0.045	0.045	0.000	0.000	0.000	0.000
681	A	730	CYS	0	0.002	0.002	65.142	0.000	0.000	0.000	0.000	0.000	0.000
682	A	731	SER	0	-0.034	-0.023	60.131	0.002	0.002	0.000	0.000	0.000	0.000
683	A	732	VAL	0	-0.027	-0.010	61.999	0.002	0.002	0.000	0.000	0.000	0.000
684	A	733	ALA	0	-0.008	-0.002	63.533	0.001	0.001	0.000	0.000	0.000	0.000
685	A	734	LEU	0	-0.036	-0.014	62.193	0.000	0.000	0.000	0.000	0.000	0.000
686	A	735	ALA	0	0.011	0.031	61.222	0.003	0.003	0.000	0.000	0.000	0.000
687	A	736	LYS	1	0.823	0.889	60.312	-0.067	-0.067	0.000	0.000	0.000	0.000
688	A	737	PRO	0	0.034	0.012	61.581	0.001	0.001	0.000	0.000	0.000	0.000
689	A	738	PHE	0	0.006	-0.006	58.424	0.003	0.003	0.000	0.000	0.000	0.000
690	A	739	ASP	-1	-0.770	-0.861	57.432	0.080	0.080	0.000	0.000	0.000	0.000
691	A	740	LYS	1	0.789	0.903	54.697	-0.092	-0.092	0.000	0.000	0.000	0.000
692	A	741	PHE	0	0.050	0.016	56.737	0.000	0.000	0.000	0.000	0.000	0.000
693	A	742	GLN	0	-0.008	-0.007	53.611	-0.001	-0.001	0.000	0.000	0.000	0.000
694	A	743	PHE	0	0.022	0.006	57.574	-0.002	-0.002	0.000	0.000	0.000	0.000
695	A	744	GLU	-1	-0.756	-0.884	58.322	0.052	0.052	0.000	0.000	0.000	0.000
696	A	745	ARG	1	0.769	0.876	60.328	-0.046	-0.046	0.000	0.000	0.000	0.000
697	A	746	LEU	0	0.002	0.021	61.949	0.000	0.000	0.000	0.000	0.000	0.000
698	A	747	GLY	0	-0.033	-0.019	59.021	0.001	0.001	0.000	0.000	0.000	0.000
699	A	748	TYR	0	-0.031	-0.014	52.570	-0.001	-0.001	0.000	0.000	0.000	0.000
700	A	749	PHE	0	0.011	0.000	58.371	0.000	0.000	0.000	0.000	0.000	0.000
701	A	750	SER	0	-0.012	-0.014	59.287	0.003	0.003	0.000	0.000	0.000	0.000
702	A	751	VAL	0	-0.014	0.018	60.915	-0.002	-0.002	0.000	0.000	0.000	0.000
703	A	752	ASP	-1	-0.641	-0.768	63.190	0.067	0.067	0.000	0.000	0.000	0.000
704	A	753	PRO	0	0.006	-0.020	64.050	-0.002	-0.002	0.000	0.000	0.000	0.000
705	A	754	ASP	-1	-0.793	-0.857	66.327	0.059	0.059	0.000	0.000	0.000	0.000
706	A	755	SER	0	-0.043	-0.022	66.778	-0.003	-0.003	0.000	0.000	0.000	0.000
707	A	756	HIS	0	0.025	0.011	67.880	0.001	0.001	0.000	0.000	0.000	0.000
708	A	757	GLN	0	-0.018	-0.034	65.616	0.000	0.000	0.000	0.000	0.000	0.000
709	A	758	GLY	0	0.006	0.021	69.679	-0.001	-0.001	0.000	0.000	0.000	0.000
710	A	759	LYS	1	0.823	0.907	72.359	-0.051	-0.051	0.000	0.000	0.000	0.000
711	A	760	LEU	0	0.029	0.018	66.680	0.001	0.001	0.000	0.000	0.000	0.000
712	A	761	VAL	0	-0.004	-0.008	68.258	-0.002	-0.002	0.000	0.000	0.000	0.000
713	A	762	PHE	0	0.012	0.010	62.915	0.002	0.002	0.000	0.000	0.000	0.000
714	A	763	ASN	0	-0.007	-0.010	63.584	-0.004	-0.004	0.000	0.000	0.000	0.000
715	A	764	ARG	1	0.915	0.957	62.081	-0.064	-0.064	0.000	0.000	0.000	0.000
716	A	765	THR	0	-0.043	-0.022	57.541	0.001	0.001	0.000	0.000	0.000	0.000
717	A	766	VAL	0	-0.025	-0.024	55.431	0.001	0.001	0.000	0.000	0.000	0.000
718	A	767	THR	0	0.031	0.026	58.907	-0.001	-0.001	0.000	0.000	0.000	0.000
719	A	768	LEU	0	0.056	0.020	54.838	0.003	0.003	0.000	0.000	0.000	0.000
720	A	769	LYS	1	0.889	0.928	55.293	-0.055	-0.055	0.000	0.000	0.000	0.000
721	A	770	GLU	-1	-0.828	-0.883	54.907	0.078	0.078	0.000	0.000	0.000	0.000
722	A	771	ASP	-1	-0.906	-0.934	56.539	0.059	0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)