FMO DATABASE

FMODB ID: G5RL1

Calculation Name: 3DLB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DLB

Chain ID: A

ChEMBL ID:

UniProt ID: Q746M7

Base Structure: X-ray

Registration Date: 2023-09-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	640
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13947045.196093
FMO2-HF: Nuclear repulsion	13701681.579255
FMO2-HF: Total energy	-245363.616838
FMO2-MP2: Total energy	-246098.314669

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:3:HIS)

Summations of interaction energy for fragment #1(A:3: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.
-43.087	-44.971	27.705	-10.109	-15.712	0.047

Interaction energy analysis for fragmet #1(A:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.021

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	5	GLY	0	-0.022	0.002	3.159	-1.918	0.647	0.000	-1.297	-1.267	0.000
4	A	6	LYS	1	0.881	0.962	5.168	-2.142	-2.092	-0.001	-0.001	-0.047	0.000
5	A	7	THR	0	-0.007	-0.028	8.290	0.604	0.604	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.867	-0.916	10.191	1.448	1.448	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.019	-0.015	13.211	0.110	0.110	0.000	0.000	0.000	0.000
8	A	10	PHE	0	-0.008	-0.011	15.208	-0.116	-0.116	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.037	0.031	17.004	0.011	0.011	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.056	-0.021	19.948	0.008	0.008	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.988	0.999	21.993	-0.323	-0.323	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.023	-0.010	24.806	0.040	0.040	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.026	0.025	27.105	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.038	-0.016	28.752	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.815	0.905	32.511	-0.139	-0.139	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.070	0.004	33.487	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.047	-0.009	34.622	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.012	0.027	37.550	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.068	0.005	40.933	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.872	-0.954	42.902	0.088	0.088	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.814	-0.916	40.177	0.115	0.115	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.009	0.003	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.853	0.939	40.717	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.041	0.030	42.066	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.055	0.028	44.840	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.989	0.986	46.957	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.071	-0.040	48.573	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.876	-0.916	50.192	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.005	0.006	50.582	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.035	0.014	53.330	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.043	-0.037	51.868	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.882	-0.898	56.474	0.001	0.001	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.080	0.015	59.698	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.022	-0.028	56.843	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.016	0.011	52.813	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.091	0.057	52.731	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.977	0.971	48.214	0.029	0.029	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.949	-0.981	46.881	-0.019	-0.019	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.876	-0.953	46.879	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.040	0.022	47.846	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.012	-0.006	41.265	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.070	-0.044	44.255	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.041	0.019	45.723	0.005	0.005	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.048	0.034	46.459	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.055	-0.013	43.737	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.060	-0.051	45.353	0.006	0.006	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.063	0.030	48.458	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.008	0.005	45.821	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.811	0.903	42.104	-0.049	-0.049	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.890	0.963	48.344	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.044	0.030	50.671	0.001	0.001	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.013	0.015	49.911	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.044	0.013	48.925	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.074	-0.053	42.718	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	THR	0	-0.018	-0.007	45.259	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.001	-0.009	40.070	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.955	0.985	39.746	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.040	-0.033	41.724	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.013	-0.004	42.152	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.871	-0.941	43.731	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	GLY	0	-0.008	-0.007	46.489	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.034	-0.003	46.215	0.001	0.001	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.047	0.007	43.331	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.014	-0.006	45.147	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.027	0.004	37.951	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.030	0.012	45.595	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.006	-0.011	48.685	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.030	-0.009	51.667	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.899	-0.938	53.646	0.042	0.042	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.072	-0.034	52.582	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.068	-0.018	50.447	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.007	0.030	54.152	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.030	-0.038	55.449	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.907	-0.953	57.000	0.020	0.020	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.014	0.014	57.598	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.022	-0.005	58.096	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.025	-0.024	52.035	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.015	0.001	53.827	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.901	0.958	45.551	0.005	0.005	0.000	0.000	0.000	0.000
80	A	82	MET	0	0.003	0.000	50.648	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.014	0.031	52.838	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.012	-0.004	54.543	0.001	0.001	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.034	-0.016	55.903	0.002	0.002	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.006	0.005	53.992	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.015	0.006	58.050	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.039	-0.021	55.005	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	ARG	1	1.000	1.003	56.977	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.064	-0.022	52.408	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.003	-0.002	54.887	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.005	-0.008	53.944	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.874	0.938	52.412	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.039	0.029	52.365	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.831	0.943	46.670	-0.068	-0.068	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.961	0.976	41.579	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	97	PRO	0	-0.057	-0.026	42.451	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.018	-0.007	38.203	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.837	-0.944	35.889	0.063	0.063	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.031	-0.020	32.256	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.916	0.962	30.470	-0.086	-0.086	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.787	-0.862	30.745	0.015	0.015	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.031	-0.031	29.140	0.007	0.007	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.025	0.020	31.230	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.846	-0.930	34.640	0.045	0.045	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.810	0.895	26.091	-0.116	-0.116	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.096	-0.049	32.829	0.009	0.009	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.029	0.011	33.650	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.005	0.002	35.496	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.028	0.016	32.163	0.014	0.014	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.021	0.013	34.511	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.016	-0.002	37.066	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.035	0.018	35.080	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.977	1.001	34.527	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.846	0.890	36.556	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.014	0.014	38.979	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	117	LEU	0	0.002	0.001	34.707	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	GLN	0	0.002	-0.009	38.737	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.855	-0.904	40.990	0.072	0.072	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.927	0.965	41.252	-0.120	-0.120	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.004	-0.004	37.795	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.902	0.955	42.230	-0.073	-0.073	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.890	0.950	45.473	-0.084	-0.084	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.033	-0.005	41.563	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.912	-0.949	46.038	0.104	0.104	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.021	-0.005	46.932	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.026	-0.022	41.983	0.008	0.008	0.000	0.000	0.000	0.000
126	A	128	TRP	0	0.028	0.018	41.816	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.021	0.011	40.866	0.006	0.006	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.907	-0.945	39.758	0.066	0.066	0.000	0.000	0.000	0.000
129	A	131	GLY	0	-0.014	-0.009	39.329	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.007	-0.011	34.363	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.014	0.009	35.633	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.017	0.015	36.607	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.027	-0.005	36.481	0.011	0.011	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.911	0.946	36.927	-0.187	-0.187	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.987	0.995	39.175	-0.162	-0.162	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.756	-0.887	40.965	0.093	0.093	0.000	0.000	0.000	0.000
137	A	139	HIS	0	-0.093	-0.045	37.854	0.019	0.019	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.062	0.036	41.780	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.829	0.901	44.474	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.117	0.072	47.514	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.015	-0.006	50.459	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.051	0.007	51.910	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	145	TRP	0	0.020	0.038	44.105	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.931	0.960	45.597	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.005	0.022	39.545	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.030	-0.012	40.919	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.023	0.017	36.967	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.032	-0.056	35.795	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.040	-0.007	31.607	0.015	0.015	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.033	0.006	30.321	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.010	-0.019	31.122	0.018	0.018	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.846	-0.942	29.711	0.117	0.117	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.075	-0.017	31.208	0.019	0.019	0.000	0.000	0.000	0.000
154	A	156	TRP	0	-0.041	-0.021	24.885	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.023	0.012	31.422	0.013	0.013	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.000	0.002	27.038	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.816	-0.917	25.426	0.150	0.150	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.026	-0.019	27.070	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.039	-0.019	29.508	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.002	-0.001	30.589	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.029	-0.012	31.068	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	LEU	0	0.017	0.010	25.322	0.023	0.023	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.014	-0.011	29.221	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.988	-1.002	25.741	0.239	0.239	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.041	-0.002	27.186	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.815	-0.919	26.315	0.292	0.292	0.000	0.000	0.000	0.000
167	A	169	PRO	0	-0.020	-0.008	27.735	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.033	-0.010	29.964	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.022	0.006	32.697	0.009	0.009	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.919	0.954	36.016	-0.082	-0.082	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.040	0.033	39.018	0.005	0.005	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.049	-0.022	41.870	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	175	CYS	0	-0.006	0.001	45.053	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.977	-0.999	48.361	0.063	0.063	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.023	0.023	51.409	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.020	0.022	52.620	0.000	0.000	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.014	-0.014	51.852	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.820	-0.889	53.957	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.006	-0.007	56.439	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	TRP	0	0.008	-0.032	48.073	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.012	-0.014	53.244	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.025	0.038	55.838	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.087	-0.065	56.467	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.037	0.021	56.646	0.002	0.002	0.000	0.000	0.000	0.000
185	A	187	HIS	1	0.825	0.940	50.790	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.067	0.032	48.897	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.040	0.004	50.334	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.013	0.028	46.516	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.890	0.942	42.163	0.011	0.011	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.930	0.950	40.774	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.038	0.032	45.045	0.004	0.004	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.868	0.955	45.505	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.045	0.050	47.798	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.025	0.002	50.099	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.007	-0.014	52.509	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.834	-0.914	49.546	0.027	0.027	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.856	0.890	43.817	-0.063	-0.063	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.910	0.989	45.071	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.044	-0.026	42.702	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	TRP	0	-0.004	-0.023	45.462	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.929	-0.942	44.433	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.035	-0.001	46.127	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.063	-0.020	48.489	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.952	0.973	50.660	0.013	0.013	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.056	0.025	53.908	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.071	-0.038	57.036	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.957	-0.983	60.236	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.759	-0.879	61.829	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.850	-0.936	64.591	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	PRO	0	-0.019	-0.015	63.374	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.867	0.907	65.013	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.895	-0.936	68.171	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.022	0.020	61.546	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	PRO	0	-0.001	-0.004	65.377	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.049	-0.033	60.449	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.014	-0.023	59.679	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	GLY	0	-0.002	-0.005	62.932	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.005	0.012	65.690	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.033	0.001	63.893	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.103	0.072	65.405	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.014	-0.018	59.420	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.012	-0.004	62.467	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.800	-0.919	64.485	0.007	0.007	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.066	-0.019	57.330	0.002	0.002	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.006	-0.008	56.502	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ALA	0	-0.009	-0.001	61.429	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.021	0.022	64.802	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.853	0.930	59.377	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.052	0.019	61.155	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.833	0.922	55.674	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.053	0.024	60.378	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.008	0.006	63.025	0.002	0.002	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.021	0.012	62.742	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.825	0.909	57.776	-0.028	-0.028	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.843	-0.909	61.857	0.017	0.017	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.003	-0.004	61.446	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	GLY	0	0.097	0.057	60.904	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.858	0.940	60.355	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.063	0.034	59.199	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.043	-0.045	54.486	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	TRP	0	-0.093	-0.036	54.890	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.040	0.006	49.789	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.035	0.018	47.135	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.881	-0.914	45.245	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.025	-0.028	41.734	0.005	0.005	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.852	0.879	38.958	0.018	0.018	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.875	-0.932	43.210	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.057	-0.043	43.213	0.003	0.003	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.940	0.968	44.576	0.059	0.059	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.900	0.970	48.751	0.022	0.022	0.000	0.000	0.000	0.000
251	A	253	PRO	0	0.002	0.007	51.174	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.029	-0.014	51.951	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.032	0.019	54.701	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.028	-0.018	53.064	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.018	0.014	56.677	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	THR	0	-0.007	-0.026	55.930	0.002	0.002	0.000	0.000	0.000	0.000
257	A	259	GLY	0	0.032	0.029	56.402	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.113	-0.063	56.394	0.003	0.003	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.013	-0.008	51.432	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.026	-0.009	48.739	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.015	0.018	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	VAL	0	-0.056	-0.039	42.019	0.006	0.006	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.008	-0.007	43.913	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.071	-0.009	39.423	0.009	0.009	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.003	-0.034	35.455	0.002	0.002	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.932	-0.971	39.641	0.012	0.012	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.885	-0.968	41.301	0.027	0.027	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.092	-0.032	42.038	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	HIS	0	0.075	0.041	42.507	0.002	0.002	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.939	-0.967	43.541	0.066	0.066	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-1.020	-1.037	41.214	0.038	0.038	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.857	-0.904	40.661	0.056	0.056	0.000	0.000	0.000	0.000
273	A	275	GLY	0	0.007	-0.008	38.312	0.001	0.001	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.121	-0.076	36.828	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.001	0.040	37.908	0.005	0.005	0.000	0.000	0.000	0.000
276	A	278	ALA	0	-0.036	-0.016	35.724	0.007	0.007	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.005	0.011	34.900	0.012	0.012	0.000	0.000	0.000	0.000
278	A	280	SER	0	0.009	-0.025	29.711	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.071	-0.029	28.222	0.011	0.011	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.021	0.032	25.443	0.015	0.015	0.000	0.000	0.000	0.000
281	A	283	TRP	0	0.046	-0.004	18.412	0.003	0.003	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.900	-0.947	23.210	0.546	0.546	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.766	-0.883	24.671	0.267	0.267	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.767	0.872	24.084	-0.285	-0.285	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.972	0.976	19.566	-0.698	-0.698	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.952	0.971	25.147	-0.356	-0.356	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.923	0.953	28.228	-0.237	-0.237	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.062	-0.010	25.439	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.963	0.983	23.338	-0.494	-0.494	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.908	-0.940	29.241	0.220	0.220	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.033	-0.029	32.118	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.035	0.019	30.065	-0.016	-0.016	0.000	0.000	0.000	0.000
293	A	295	SER	0	0.040	0.022	32.213	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.036	-0.023	34.408	-0.012	-0.012	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.023	-0.021	34.340	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.071	0.034	35.675	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.916	0.958	36.377	-0.179	-0.179	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.896	0.951	39.743	-0.161	-0.161	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.002	0.009	35.585	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.008	0.019	39.646	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.046	-0.031	36.438	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.048	0.028	35.990	0.009	0.009	0.000	0.000	0.000	0.000
303	A	305	THR	0	0.016	-0.010	33.195	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	306	PRO	0	-0.029	-0.014	30.809	0.008	0.008	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.873	-0.910	27.693	0.357	0.357	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.064	-0.042	24.039	0.005	0.005	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.037	0.011	20.654	0.023	0.023	0.000	0.000	0.000	0.000
308	A	310	ARG	1	0.916	0.954	18.716	-0.645	-0.645	0.000	0.000	0.000	0.000
309	A	311	ALA	0	-0.011	-0.015	16.099	-0.050	-0.050	0.000	0.000	0.000	0.000
310	A	312	GLN	0	0.054	0.022	12.519	0.178	0.178	0.000	0.000	0.000	0.000
311	A	313	ALA	0	-0.001	-0.004	10.250	-0.168	-0.168	0.000	0.000	0.000	0.000
312	A	314	TYR	0	0.037	0.013	6.872	0.604	0.604	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.914	0.937	1.944	-37.487	-45.602	23.605	-6.413	-9.077	0.056
314	A	316	LEU	0	0.013	0.013	2.880	-3.571	-2.123	0.395	-0.978	-0.866	-0.011
315	A	317	SER	0	-0.018	-0.006	2.405	-1.536	-0.155	0.697	-0.803	-1.275	0.000
316	A	318	ILE	0	0.000	-0.004	2.214	0.907	1.618	3.010	-0.609	-3.112	0.002
317	A	319	PRO	0	-0.006	0.013	4.379	-0.495	-0.419	-0.001	-0.008	-0.068	0.000
318	A	320	LYS	1	0.995	0.990	7.807	1.856	1.856	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.022	0.010	9.510	0.452	0.452	0.000	0.000	0.000	0.000
320	A	322	MET	0	-0.042	-0.030	12.199	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.057	0.048	15.411	0.091	0.091	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.926	0.955	18.900	0.516	0.516	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.976	0.985	17.843	0.871	0.871	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.007	-0.011	12.912	-0.040	-0.040	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.033	-0.007	13.114	0.122	0.122	0.000	0.000	0.000	0.000
326	A	328	SER	0	0.002	0.023	9.582	-0.163	-0.163	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.955	0.936	10.342	0.984	0.984	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.085	0.061	13.014	0.105	0.105	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.051	0.025	16.201	0.045	0.045	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.860	-0.929	14.705	-1.034	-1.034	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.035	0.015	17.723	0.043	0.043	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.047	-0.015	19.763	0.063	0.063	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.810	0.880	18.132	0.757	0.757	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.057	-0.014	18.667	0.026	0.026	0.000	0.000	0.000	0.000
335	A	337	GLY	0	0.015	0.017	21.511	0.014	0.014	0.000	0.000	0.000	0.000
336	A	338	PHE	0	-0.029	-0.039	21.547	-0.079	-0.079	0.000	0.000	0.000	0.000
337	A	339	TYR	0	-0.022	-0.011	19.397	0.034	0.034	0.000	0.000	0.000	0.000
338	A	340	ARG	1	0.947	0.983	21.712	0.465	0.465	0.000	0.000	0.000	0.000
339	A	341	ALA	0	-0.030	-0.028	25.167	0.012	0.012	0.000	0.000	0.000	0.000
340	A	342	GLN	0	-0.008	-0.004	28.200	0.003	0.003	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.906	-0.936	31.766	-0.253	-0.253	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.043	-0.041	31.370	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.013	0.030	34.159	0.009	0.009	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.003	-0.001	31.328	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.021	0.026	35.710	0.010	0.010	0.000	0.000	0.000	0.000
346	A	348	LEU	0	0.002	0.009	35.871	-0.008	-0.008	0.000	0.000	0.000	0.000
347	A	349	LEU	0	-0.011	-0.016	37.845	0.010	0.010	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.897	0.960	38.842	0.134	0.134	0.000	0.000	0.000	0.000
349	A	351	LEU	0	0.019	-0.015	40.017	0.007	0.007	0.000	0.000	0.000	0.000
350	A	352	ASP	-1	-0.882	-0.943	39.810	-0.134	-0.134	0.000	0.000	0.000	0.000
351	A	353	GLY	0	-0.009	-0.010	41.901	0.008	0.008	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.004	0.007	43.008	0.003	0.003	0.000	0.000	0.000	0.000
353	A	355	GLN	0	0.044	0.005	43.514	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	356	GLY	0	-0.018	-0.016	41.097	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	357	TRP	0	0.002	-0.007	32.967	-0.006	-0.006	0.000	0.000	0.000	0.000
356	A	358	PRO	0	0.011	0.013	34.194	0.003	0.003	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.776	-0.863	34.448	-0.199	-0.199	0.000	0.000	0.000	0.000
358	A	360	PHE	0	-0.010	-0.011	29.822	-0.014	-0.014	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.012	-0.016	29.472	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.914	0.941	31.279	0.181	0.181	0.000	0.000	0.000	0.000
361	A	363	ARG	1	0.955	0.969	29.469	0.264	0.264	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.052	-0.012	26.696	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.040	0.029	27.981	-0.029	-0.029	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.031	0.009	29.940	-0.014	-0.014	0.000	0.000	0.000	0.000
365	A	367	ARG	1	0.932	0.966	26.717	0.371	0.371	0.000	0.000	0.000	0.000
366	A	368	ALA	0	0.005	0.022	25.828	-0.019	-0.019	0.000	0.000	0.000	0.000
367	A	369	PHE	0	0.007	-0.017	26.935	-0.027	-0.027	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.029	0.030	29.585	0.002	0.002	0.000	0.000	0.000	0.000
369	A	371	ALA	0	-0.029	-0.013	25.238	0.001	0.001	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.022	-0.014	26.243	-0.048	-0.048	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.061	-0.009	27.466	0.000	0.000	0.000	0.000	0.000	0.000
372	A	374	ALA	0	-0.010	-0.008	30.867	0.007	0.007	0.000	0.000	0.000	0.000
373	A	375	SER	0	0.029	0.016	32.553	0.000	0.000	0.000	0.000	0.000	0.000
374	A	376	LEU	0	-0.008	0.001	32.352	-0.007	-0.007	0.000	0.000	0.000	0.000
375	A	377	ARG	1	0.954	0.987	35.254	0.215	0.215	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.004	-0.016	33.944	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	379	HIS	0	0.066	0.033	37.762	0.005	0.005	0.000	0.000	0.000	0.000
378	A	380	THR	0	-0.044	-0.035	39.529	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	381	LEU	0	0.009	0.012	40.659	0.006	0.006	0.000	0.000	0.000	0.000
380	A	382	HIS	0	-0.019	-0.001	43.692	0.006	0.006	0.000	0.000	0.000	0.000
381	A	383	ALA	0	-0.013	-0.005	46.041	0.007	0.007	0.000	0.000	0.000	0.000
382	A	384	HIS	0	0.008	0.001	46.244	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	385	PRO	0	0.066	0.024	45.009	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	386	SER	0	0.004	0.004	44.561	0.000	0.000	0.000	0.000	0.000	0.000
385	A	387	GLN	0	-0.061	-0.035	46.396	0.004	0.004	0.000	0.000	0.000	0.000
386	A	388	GLY	0	0.082	0.040	50.159	0.002	0.002	0.000	0.000	0.000	0.000
387	A	389	LEU	0	0.003	-0.011	50.669	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	390	ALA	0	0.063	0.032	51.517	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	391	PHE	0	0.009	0.024	42.697	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	392	ARG	1	0.940	0.962	46.817	0.114	0.114	0.000	0.000	0.000	0.000
391	A	393	GLU	-1	-0.791	-0.867	47.684	-0.124	-0.124	0.000	0.000	0.000	0.000
392	A	394	ALA	0	-0.026	-0.024	47.175	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	395	LEU	0	-0.076	-0.034	42.084	-0.008	-0.008	0.000	0.000	0.000	0.000
394	A	396	ARG	1	0.887	0.926	44.236	0.120	0.120	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.959	0.986	46.123	0.127	0.127	0.000	0.000	0.000	0.000
396	A	398	ALA	0	0.027	0.011	42.299	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.884	0.949	38.523	0.199	0.199	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.924	-0.948	42.430	-0.146	-0.146	0.000	0.000	0.000	0.000
399	A	401	GLU	-1	-0.997	-1.004	44.623	-0.159	-0.159	0.000	0.000	0.000	0.000
400	A	402	GLY	0	0.004	0.006	41.062	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	403	VAL	0	-0.083	-0.046	37.698	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	404	GLN	0	0.038	0.004	33.968	-0.010	-0.010	0.000	0.000	0.000	0.000
403	A	405	ALA	0	-0.020	-0.012	32.548	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	406	VAL	0	0.002	0.007	34.484	0.003	0.003	0.000	0.000	0.000	0.000
405	A	407	LEU	0	-0.025	-0.014	30.784	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	408	VAL	0	-0.001	-0.011	34.031	0.012	0.012	0.000	0.000	0.000	0.000
407	A	409	LEU	0	0.007	0.010	33.814	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	410	THR	0	0.030	0.001	35.729	0.012	0.012	0.000	0.000	0.000	0.000
409	A	411	PRO	0	0.048	0.015	36.210	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	412	PRO	0	-0.034	-0.027	34.882	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	413	MET	0	0.015	0.027	36.269	0.002	0.002	0.000	0.000	0.000	0.000
412	A	414	ALA	0	0.059	0.044	36.738	0.000	0.000	0.000	0.000	0.000	0.000
413	A	415	TRP	0	0.038	0.010	32.186	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.947	-0.981	36.536	-0.076	-0.076	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.868	-0.949	39.705	-0.096	-0.096	0.000	0.000	0.000	0.000
416	A	418	ARG	1	0.919	0.958	29.485	0.174	0.174	0.000	0.000	0.000	0.000
417	A	419	ASN	0	0.016	-0.012	34.885	-0.020	-0.020	0.000	0.000	0.000	0.000
418	A	420	ARG	1	0.965	1.000	37.263	0.088	0.088	0.000	0.000	0.000	0.000
419	A	421	LEU	0	0.026	0.020	38.680	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	422	LYS	1	0.850	0.924	31.272	0.218	0.218	0.000	0.000	0.000	0.000
421	A	423	ALA	0	0.033	0.023	37.192	-0.008	-0.008	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.039	-0.018	39.671	0.000	0.000	0.000	0.000	0.000	0.000
423	A	425	LEU	0	0.000	-0.018	37.220	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	426	LEU	0	-0.002	0.013	34.894	-0.004	-0.004	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.956	1.002	38.366	0.129	0.129	0.000	0.000	0.000	0.000
426	A	428	GLU	-1	-0.887	-0.947	41.879	-0.139	-0.139	0.000	0.000	0.000	0.000
427	A	429	GLY	0	0.033	0.007	38.997	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.072	-0.046	37.360	-0.016	-0.016	0.000	0.000	0.000	0.000
429	A	431	PRO	0	0.012	0.018	32.104	0.004	0.004	0.000	0.000	0.000	0.000
430	A	432	SER	0	0.101	0.040	32.601	0.006	0.006	0.000	0.000	0.000	0.000
431	A	433	GLN	0	-0.084	-0.045	26.914	-0.027	-0.027	0.000	0.000	0.000	0.000
432	A	434	ILE	0	-0.003	0.018	30.631	0.006	0.006	0.000	0.000	0.000	0.000
433	A	435	LEU	0	-0.005	-0.005	29.353	-0.021	-0.021	0.000	0.000	0.000	0.000
434	A	436	ASN	0	-0.015	-0.029	31.401	0.004	0.004	0.000	0.000	0.000	0.000
435	A	437	VAL	0	0.032	0.033	32.956	-0.006	-0.006	0.000	0.000	0.000	0.000
436	A	438	PRO	0	0.013	0.019	34.145	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	439	LEU	0	-0.041	-0.006	29.238	-0.009	-0.009	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.922	0.951	31.122	0.128	0.128	0.000	0.000	0.000	0.000
439	A	441	GLU	-1	-0.822	-0.935	29.941	-0.246	-0.246	0.000	0.000	0.000	0.000
440	A	442	GLU	-1	-0.903	-0.937	27.045	-0.269	-0.269	0.000	0.000	0.000	0.000
441	A	443	GLU	-1	-0.871	-0.928	26.117	-0.162	-0.162	0.000	0.000	0.000	0.000
442	A	444	ARG	1	0.793	0.857	18.468	0.572	0.572	0.000	0.000	0.000	0.000
443	A	445	HIS	0	0.021	0.010	17.942	-0.050	-0.050	0.000	0.000	0.000	0.000
444	A	446	ARG	1	0.872	0.923	21.651	0.173	0.173	0.000	0.000	0.000	0.000
445	A	447	TRP	0	0.033	0.007	24.386	-0.032	-0.032	0.000	0.000	0.000	0.000
446	A	448	GLU	-1	-0.759	-0.843	20.467	-0.575	-0.575	0.000	0.000	0.000	0.000
447	A	449	ASN	0	0.013	0.006	18.600	-0.038	-0.038	0.000	0.000	0.000	0.000
448	A	450	ALA	0	-0.029	-0.006	22.384	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	451	LEU	0	0.023	-0.011	25.682	0.007	0.007	0.000	0.000	0.000	0.000
450	A	452	LEU	0	0.005	0.008	19.596	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	453	GLY	0	0.001	0.014	23.768	-0.007	-0.007	0.000	0.000	0.000	0.000
452	A	454	LEU	0	-0.046	-0.032	25.296	0.014	0.014	0.000	0.000	0.000	0.000
453	A	455	LEU	0	-0.002	-0.002	25.532	0.013	0.013	0.000	0.000	0.000	0.000
454	A	456	ALA	0	0.023	0.015	23.470	0.004	0.004	0.000	0.000	0.000	0.000
455	A	457	LYS	1	0.819	0.905	25.447	0.322	0.322	0.000	0.000	0.000	0.000
456	A	458	ALA	0	-0.049	-0.008	28.652	0.017	0.017	0.000	0.000	0.000	0.000
457	A	459	GLY	0	-0.011	0.004	28.990	0.014	0.014	0.000	0.000	0.000	0.000
458	A	460	LEU	0	-0.029	0.015	26.233	-0.015	-0.015	0.000	0.000	0.000	0.000
459	A	461	GLN	0	0.034	0.012	21.817	-0.052	-0.052	0.000	0.000	0.000	0.000
460	A	462	VAL	0	0.025	0.000	19.844	-0.038	-0.038	0.000	0.000	0.000	0.000
461	A	463	VAL	0	-0.032	-0.020	15.266	-0.048	-0.048	0.000	0.000	0.000	0.000
462	A	464	ALA	0	0.031	0.042	17.240	0.064	0.064	0.000	0.000	0.000	0.000
463	A	465	LEU	0	-0.067	-0.035	11.948	-0.150	-0.150	0.000	0.000	0.000	0.000
464	A	466	SER	0	-0.050	-0.034	10.926	0.009	0.009	0.000	0.000	0.000	0.000
465	A	467	GLY	0	0.053	0.029	12.927	0.155	0.155	0.000	0.000	0.000	0.000
466	A	468	ALA	0	-0.041	-0.008	13.707	-0.108	-0.108	0.000	0.000	0.000	0.000
467	A	469	TYR	0	-0.016	-0.018	11.404	-0.131	-0.131	0.000	0.000	0.000	0.000
468	A	470	PRO	0	-0.010	-0.006	15.260	0.065	0.065	0.000	0.000	0.000	0.000
469	A	471	ALA	0	-0.027	0.001	18.450	0.045	0.045	0.000	0.000	0.000	0.000
470	A	472	GLU	-1	-0.704	-0.793	19.781	-0.470	-0.470	0.000	0.000	0.000	0.000
471	A	473	LEU	0	0.015	0.004	22.185	0.001	0.001	0.000	0.000	0.000	0.000
472	A	474	ALA	0	-0.023	-0.008	20.536	0.016	0.016	0.000	0.000	0.000	0.000
473	A	475	VAL	0	0.007	-0.006	22.596	-0.012	-0.012	0.000	0.000	0.000	0.000
474	A	476	GLY	0	-0.040	0.002	24.751	0.017	0.017	0.000	0.000	0.000	0.000
475	A	477	PHE	0	0.010	-0.010	25.257	0.007	0.007	0.000	0.000	0.000	0.000
476	A	478	ASP	-1	-0.921	-0.963	27.931	-0.127	-0.127	0.000	0.000	0.000	0.000
477	A	479	ALA	0	0.077	0.035	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	480	GLY	0	0.019	-0.019	31.966	0.011	0.011	0.000	0.000	0.000	0.000
479	A	481	GLY	0	-0.146	-0.058	32.101	0.008	0.008	0.000	0.000	0.000	0.000
480	A	482	ARG	1	0.867	0.951	33.745	0.075	0.075	0.000	0.000	0.000	0.000
481	A	483	GLU	-1	-0.849	-0.905	34.903	-0.034	-0.034	0.000	0.000	0.000	0.000
482	A	484	SER	0	-0.034	-0.038	35.989	0.003	0.003	0.000	0.000	0.000	0.000
483	A	485	PHE	0	-0.011	-0.017	31.064	-0.005	-0.005	0.000	0.000	0.000	0.000
484	A	486	ARG	1	0.959	1.038	37.089	0.053	0.053	0.000	0.000	0.000	0.000
485	A	487	PHE	0	-0.030	-0.049	40.799	-0.003	-0.003	0.000	0.000	0.000	0.000
486	A	488	GLY	0	-0.005	-0.011	38.262	0.002	0.002	0.000	0.000	0.000	0.000
487	A	489	GLY	0	0.038	0.011	34.864	0.003	0.003	0.000	0.000	0.000	0.000
488	A	490	ALA	0	-0.022	-0.015	32.300	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	491	ALA	0	0.038	0.026	29.561	0.003	0.003	0.000	0.000	0.000	0.000
490	A	492	CYS	0	-0.073	-0.046	25.017	-0.003	-0.003	0.000	0.000	0.000	0.000
491	A	493	ALA	0	0.050	0.032	25.712	-0.004	-0.004	0.000	0.000	0.000	0.000
492	A	494	VAL	0	-0.056	-0.031	19.732	-0.018	-0.018	0.000	0.000	0.000	0.000
493	A	495	GLY	0	0.017	-0.009	22.902	0.007	0.007	0.000	0.000	0.000	0.000
494	A	496	GLY	0	0.004	0.028	19.451	-0.003	-0.003	0.000	0.000	0.000	0.000
495	A	497	ASP	-1	-0.816	-0.941	16.435	-0.930	-0.930	0.000	0.000	0.000	0.000
496	A	498	GLY	0	-0.023	-0.019	17.462	0.014	0.014	0.000	0.000	0.000	0.000
497	A	499	GLY	0	0.048	0.069	19.172	0.044	0.044	0.000	0.000	0.000	0.000
498	A	500	HIS	0	-0.123	-0.077	22.601	0.050	0.050	0.000	0.000	0.000	0.000
499	A	501	LEU	0	0.006	0.031	23.942	0.020	0.020	0.000	0.000	0.000	0.000
500	A	502	LEU	0	-0.019	-0.024	27.230	0.006	0.006	0.000	0.000	0.000	0.000
501	A	503	TRP	0	-0.009	-0.005	28.743	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	504	THR	0	0.022	0.009	30.851	0.009	0.009	0.000	0.000	0.000	0.000
503	A	505	LEU	0	0.001	-0.028	33.644	0.000	0.000	0.000	0.000	0.000	0.000
504	A	506	PRO	0	-0.038	-0.004	36.222	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	507	GLU	-1	-0.881	-0.926	39.115	-0.147	-0.147	0.000	0.000	0.000	0.000
506	A	508	ALA	0	-0.060	-0.031	41.784	0.006	0.006	0.000	0.000	0.000	0.000
507	A	509	GLN	0	0.034	0.016	43.957	0.007	0.007	0.000	0.000	0.000	0.000
508	A	510	ALA	0	-0.041	-0.030	47.139	0.002	0.002	0.000	0.000	0.000	0.000
509	A	511	GLY	0	0.038	0.032	49.884	0.002	0.002	0.000	0.000	0.000	0.000
510	A	512	GLU	-1	-0.965	-0.981	47.685	-0.054	-0.054	0.000	0.000	0.000	0.000
511	A	513	ARG	1	0.823	0.898	42.129	0.101	0.101	0.000	0.000	0.000	0.000
512	A	514	ILE	0	0.030	0.026	41.725	0.004	0.004	0.000	0.000	0.000	0.000
513	A	515	PRO	0	0.057	0.011	38.493	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	516	GLN	0	0.015	-0.007	37.699	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	517	GLU	-1	-0.826	-0.890	38.314	-0.108	-0.108	0.000	0.000	0.000	0.000
516	A	518	VAL	0	-0.068	-0.006	36.459	-0.008	-0.008	0.000	0.000	0.000	0.000
517	A	519	VAL	0	-0.042	-0.028	32.742	-0.011	-0.011	0.000	0.000	0.000	0.000
518	A	520	TRP	0	0.049	0.014	33.999	-0.017	-0.017	0.000	0.000	0.000	0.000
519	A	521	ASP	-1	-0.735	-0.889	35.830	-0.141	-0.141	0.000	0.000	0.000	0.000
520	A	522	LEU	0	-0.112	-0.043	32.952	-0.012	-0.012	0.000	0.000	0.000	0.000
521	A	523	LEU	0	-0.032	-0.024	29.627	-0.018	-0.018	0.000	0.000	0.000	0.000
522	A	524	GLU	-1	-0.812	-0.874	32.535	-0.186	-0.186	0.000	0.000	0.000	0.000
523	A	525	GLU	-1	-0.909	-0.951	34.757	-0.199	-0.199	0.000	0.000	0.000	0.000
524	A	526	THR	0	-0.167	-0.117	29.577	-0.020	-0.020	0.000	0.000	0.000	0.000
525	A	527	LEU	0	0.107	0.036	30.210	-0.027	-0.027	0.000	0.000	0.000	0.000
526	A	528	TRP	0	0.070	0.042	32.309	-0.021	-0.021	0.000	0.000	0.000	0.000
527	A	529	ALA	0	-0.105	-0.044	31.361	-0.009	-0.009	0.000	0.000	0.000	0.000
528	A	530	PHE	0	-0.009	-0.036	25.281	-0.010	-0.010	0.000	0.000	0.000	0.000
529	A	531	ARG	1	0.969	1.013	30.222	0.209	0.209	0.000	0.000	0.000	0.000
530	A	532	ARG	1	0.861	0.919	33.268	0.220	0.220	0.000	0.000	0.000	0.000
531	A	533	LYS	1	0.840	0.913	27.687	0.389	0.389	0.000	0.000	0.000	0.000
532	A	534	ALA	0	0.003	-0.003	28.406	-0.025	-0.025	0.000	0.000	0.000	0.000
533	A	535	GLY	0	-0.038	-0.004	30.206	-0.004	-0.004	0.000	0.000	0.000	0.000
534	A	536	ARG	1	0.765	0.842	27.080	0.364	0.364	0.000	0.000	0.000	0.000
535	A	537	LEU	0	0.083	0.038	31.214	-0.018	-0.018	0.000	0.000	0.000	0.000
536	A	538	PRO	0	-0.062	-0.014	26.775	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	539	SER	0	0.002	-0.018	25.571	0.019	0.019	0.000	0.000	0.000	0.000
538	A	540	ARG	1	0.899	0.951	21.778	0.321	0.321	0.000	0.000	0.000	0.000
539	A	541	VAL	0	-0.001	-0.004	24.438	-0.034	-0.034	0.000	0.000	0.000	0.000
540	A	542	LEU	0	-0.037	-0.011	18.426	0.013	0.013	0.000	0.000	0.000	0.000
541	A	543	LEU	0	0.013	0.006	22.726	-0.007	-0.007	0.000	0.000	0.000	0.000
542	A	544	LEU	0	-0.012	-0.003	19.525	0.019	0.019	0.000	0.000	0.000	0.000
543	A	545	ARG	1	0.831	0.901	23.724	0.077	0.077	0.000	0.000	0.000	0.000
544	A	546	ASP	-1	-0.827	-0.916	25.421	-0.047	-0.047	0.000	0.000	0.000	0.000
545	A	547	GLY	0	-0.018	-0.050	26.367	0.005	0.005	0.000	0.000	0.000	0.000
546	A	548	ARG	1	0.810	0.891	27.708	0.054	0.054	0.000	0.000	0.000	0.000
547	A	549	VAL	0	0.032	0.035	30.910	0.007	0.007	0.000	0.000	0.000	0.000
548	A	550	PRO	0	-0.010	0.018	31.507	0.002	0.002	0.000	0.000	0.000	0.000
549	A	551	GLN	0	0.060	-0.005	29.999	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	552	ASP	-1	-0.845	-0.911	32.328	-0.046	-0.046	0.000	0.000	0.000	0.000
551	A	553	GLU	-1	-0.861	-0.960	34.678	-0.080	-0.080	0.000	0.000	0.000	0.000
552	A	554	PHE	0	0.015	-0.010	29.547	-0.007	-0.007	0.000	0.000	0.000	0.000
553	A	555	ALA	0	0.007	0.020	33.616	-0.009	-0.009	0.000	0.000	0.000	0.000
554	A	556	LEU	0	0.046	0.032	35.717	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	557	ALA	0	0.040	0.007	33.089	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	558	LEU	0	-0.035	-0.026	29.474	-0.011	-0.011	0.000	0.000	0.000	0.000
557	A	559	GLU	-1	-0.926	-0.969	33.049	-0.092	-0.092	0.000	0.000	0.000	0.000
558	A	560	ALA	0	-0.027	-0.003	35.750	0.001	0.001	0.000	0.000	0.000	0.000
559	A	561	LEU	0	0.006	0.010	29.390	-0.006	-0.006	0.000	0.000	0.000	0.000
560	A	562	ALA	0	-0.014	-0.001	33.320	-0.007	-0.007	0.000	0.000	0.000	0.000
561	A	563	ARG	1	0.876	0.941	34.371	0.105	0.105	0.000	0.000	0.000	0.000
562	A	564	GLU	-1	-0.943	-0.972	34.428	-0.161	-0.161	0.000	0.000	0.000	0.000
563	A	565	GLY	0	-0.030	0.008	33.950	-0.006	-0.006	0.000	0.000	0.000	0.000
564	A	566	ILE	0	-0.081	-0.031	28.758	-0.018	-0.018	0.000	0.000	0.000	0.000
565	A	567	ALA	0	0.018	0.004	26.426	0.013	0.013	0.000	0.000	0.000	0.000
566	A	568	TYR	0	-0.012	-0.027	25.457	-0.014	-0.014	0.000	0.000	0.000	0.000
567	A	569	ASP	-1	-0.736	-0.882	21.832	-0.271	-0.271	0.000	0.000	0.000	0.000
568	A	570	LEU	0	-0.022	0.011	23.812	-0.021	-0.021	0.000	0.000	0.000	0.000
569	A	571	VAL	0	0.021	0.003	19.620	0.022	0.022	0.000	0.000	0.000	0.000
570	A	572	SER	0	-0.019	0.017	22.816	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	573	VAL	0	0.015	-0.014	20.553	0.022	0.022	0.000	0.000	0.000	0.000
572	A	574	ARG	1	0.851	0.933	22.123	0.011	0.011	0.000	0.000	0.000	0.000
573	A	575	LYS	1	0.962	0.992	21.664	0.077	0.077	0.000	0.000	0.000	0.000
574	A	576	SER	0	-0.031	-0.017	22.727	0.024	0.024	0.000	0.000	0.000	0.000
575	A	577	GLY	0	0.052	0.018	24.232	0.001	0.001	0.000	0.000	0.000	0.000
576	A	578	GLY	0	0.034	0.015	21.038	-0.006	-0.006	0.000	0.000	0.000	0.000
577	A	579	GLY	0	0.005	0.023	20.556	0.039	0.039	0.000	0.000	0.000	0.000
578	A	580	ARG	1	0.833	0.885	20.098	-0.307	-0.307	0.000	0.000	0.000	0.000
579	A	581	VAL	0	0.039	0.007	14.340	0.004	0.004	0.000	0.000	0.000	0.000
580	A	582	TYR	0	-0.044	-0.028	17.319	-0.017	-0.017	0.000	0.000	0.000	0.000
581	A	583	PRO	0	0.054	0.038	14.776	0.023	0.023	0.000	0.000	0.000	0.000
582	A	584	VAL	0	-0.002	0.005	15.980	-0.155	-0.155	0.000	0.000	0.000	0.000
583	A	585	GLN	0	0.036	-0.004	16.451	-0.061	-0.061	0.000	0.000	0.000	0.000
584	A	586	GLY	0	0.036	0.051	14.706	0.184	0.184	0.000	0.000	0.000	0.000
585	A	587	ARG	1	0.897	0.930	12.882	-0.953	-0.953	0.000	0.000	0.000	0.000
586	A	588	LEU	0	-0.025	-0.016	11.449	0.289	0.289	0.000	0.000	0.000	0.000
587	A	589	ALA	0	-0.006	0.001	6.798	-0.099	-0.099	0.000	0.000	0.000	0.000
588	A	590	ASP	-1	-0.866	-0.939	7.855	-0.268	-0.268	0.000	0.000	0.000	0.000
589	A	591	GLY	0	0.060	0.018	7.583	-0.107	-0.107	0.000	0.000	0.000	0.000
590	A	592	LEU	0	-0.094	-0.035	6.273	0.297	0.297	0.000	0.000	0.000	0.000
591	A	593	TYR	0	0.094	0.033	8.016	-0.338	-0.338	0.000	0.000	0.000	0.000
592	A	594	VAL	0	-0.017	-0.016	9.821	0.187	0.187	0.000	0.000	0.000	0.000
593	A	595	PRO	0	-0.003	0.011	12.202	-0.080	-0.080	0.000	0.000	0.000	0.000
594	A	596	LEU	0	-0.085	-0.049	15.092	0.074	0.074	0.000	0.000	0.000	0.000
595	A	597	GLU	-1	-0.807	-0.891	18.599	0.166	0.166	0.000	0.000	0.000	0.000
596	A	598	ASP	-1	-0.846	-0.921	19.746	0.030	0.030	0.000	0.000	0.000	0.000
597	A	599	LYS	1	0.948	0.982	20.550	0.019	0.019	0.000	0.000	0.000	0.000
598	A	600	THR	0	-0.020	-0.011	19.946	-0.014	-0.014	0.000	0.000	0.000	0.000
599	A	601	PHE	0	0.017	0.003	13.886	0.032	0.032	0.000	0.000	0.000	0.000
600	A	602	LEU	0	-0.033	-0.008	14.818	-0.039	-0.039	0.000	0.000	0.000	0.000
601	A	603	LEU	0	0.034	0.009	11.081	0.011	0.011	0.000	0.000	0.000	0.000
602	A	604	LEU	0	-0.057	-0.036	11.502	-0.045	-0.045	0.000	0.000	0.000	0.000
603	A	605	THR	0	0.010	-0.019	10.974	-0.025	-0.025	0.000	0.000	0.000	0.000
604	A	606	VAL	0	-0.046	-0.006	12.119	-0.133	-0.133	0.000	0.000	0.000	0.000
605	A	607	HIS	0	0.033	0.011	11.894	-0.107	-0.107	0.000	0.000	0.000	0.000
606	A	608	ARG	1	0.912	0.968	14.288	-0.021	-0.021	0.000	0.000	0.000	0.000
607	A	609	ASP	-1	-0.863	-0.990	13.400	0.547	0.547	0.000	0.000	0.000	0.000
608	A	610	PHE	0	-0.053	0.018	16.682	0.017	0.017	0.000	0.000	0.000	0.000
609	A	611	ARG	1	1.049	1.026	18.710	-0.117	-0.117	0.000	0.000	0.000	0.000
610	A	612	GLY	0	0.003	0.016	21.494	0.015	0.015	0.000	0.000	0.000	0.000
611	A	613	THR	0	-0.051	-0.007	20.049	0.042	0.042	0.000	0.000	0.000	0.000
612	A	614	PRO	0	0.036	0.007	15.909	-0.070	-0.070	0.000	0.000	0.000	0.000
613	A	615	ARG	1	0.930	0.963	18.663	-0.130	-0.130	0.000	0.000	0.000	0.000
614	A	616	PRO	0	0.002	0.015	16.060	-0.041	-0.041	0.000	0.000	0.000	0.000
615	A	617	LEU	0	0.000	0.005	16.305	-0.038	-0.038	0.000	0.000	0.000	0.000
616	A	618	LYS	1	0.930	0.970	17.344	-0.095	-0.095	0.000	0.000	0.000	0.000
617	A	619	LEU	0	-0.053	-0.025	16.165	-0.039	-0.039	0.000	0.000	0.000	0.000
618	A	620	VAL	0	-0.015	-0.021	19.745	0.031	0.031	0.000	0.000	0.000	0.000
619	A	621	HIS	0	-0.032	-0.007	20.464	-0.009	-0.009	0.000	0.000	0.000	0.000
620	A	622	GLU	-1	-0.755	-0.876	22.366	-0.045	-0.045	0.000	0.000	0.000	0.000
621	A	623	ALA	0	0.031	0.025	25.515	0.011	0.011	0.000	0.000	0.000	0.000
622	A	624	GLY	0	0.005	-0.002	24.110	-0.023	-0.023	0.000	0.000	0.000	0.000
623	A	625	ASP	-1	-0.951	-0.971	23.816	-0.126	-0.126	0.000	0.000	0.000	0.000
624	A	626	THR	0	-0.105	-0.040	17.604	-0.011	-0.011	0.000	0.000	0.000	0.000
625	A	627	PRO	0	0.033	0.015	15.967	0.024	0.024	0.000	0.000	0.000	0.000
626	A	628	LEU	0	0.049	0.022	15.782	-0.058	-0.058	0.000	0.000	0.000	0.000
627	A	629	GLU	-1	-0.950	-0.969	10.032	-0.556	-0.556	0.000	0.000	0.000	0.000
628	A	630	ALA	0	0.034	0.016	11.730	-0.159	-0.159	0.000	0.000	0.000	0.000
629	A	631	LEU	0	0.065	0.021	13.470	-0.105	-0.105	0.000	0.000	0.000	0.000
630	A	632	ALA	0	-0.053	-0.025	11.595	-0.019	-0.019	0.000	0.000	0.000	0.000
631	A	633	HIS	0	0.023	0.017	7.069	-0.611	-0.611	0.000	0.000	0.000	0.000
632	A	634	GLN	0	0.060	0.040	10.613	-0.086	-0.086	0.000	0.000	0.000	0.000
633	A	635	ILE	0	0.008	0.011	13.677	-0.004	-0.004	0.000	0.000	0.000	0.000
634	A	636	PHE	0	-0.014	-0.001	7.091	0.123	0.123	0.000	0.000	0.000	0.000
635	A	637	HIS	0	0.002	-0.025	7.187	0.295	0.295	0.000	0.000	0.000	0.000
636	A	638	LEU	0	-0.010	0.002	11.940	-0.006	-0.006	0.000	0.000	0.000	0.000
637	A	639	THR	0	-0.043	-0.025	14.226	0.072	0.072	0.000	0.000	0.000	0.000
638	A	640	ARG	1	0.851	0.927	10.585	0.506	0.506	0.000	0.000	0.000	0.000
639	A	641	LEU	0	-0.039	0.007	13.775	0.011	0.011	0.000	0.000	0.000	0.000
640	A	642	TYR	0	-0.011	0.001	15.389	0.064	0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:HIS)