FMO DATABASE

FMODB ID: NN8VQ

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	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	640
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13953756.451776
FMO2-HF: Nuclear repulsion	13708383.898655
FMO2-HF: Total energy	-245372.55312
FMO2-MP2: Total energy	-246106.356489

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.
-51.003	-48.26	24.136	-11.113	-15.762	0.04

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 : -0.037 / q_NPA : -0.023

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	-0.016	0.013	3.179	-2.596	0.168	-0.003	-1.409	-1.351	-0.003
4	A	6	LYS	1	0.856	0.918	5.248	-2.616	-2.545	-0.001	-0.001	-0.068	0.000
5	A	7	THR	0	-0.033	-0.025	8.146	0.693	0.693	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.829	-0.897	9.875	1.688	1.688	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.045	-0.025	13.187	0.046	0.046	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.023	0.000	15.181	-0.113	-0.113	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.035	0.019	17.698	0.018	0.018	0.000	0.000	0.000	0.000
10	A	12	ASN	0	-0.085	-0.050	20.394	0.012	0.012	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.840	0.911	21.713	-0.387	-0.387	0.000	0.000	0.000	0.000
12	A	14	PHE	0	-0.039	-0.024	25.163	0.039	0.039	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.048	0.030	26.948	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.050	-0.019	28.655	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.842	0.923	32.229	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.061	0.006	33.927	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.039	-0.004	35.103	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	20	ASN	0	0.003	0.008	37.858	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.055	0.005	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	GLU	-1	-0.898	-0.965	43.170	0.107	0.107	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.778	-0.893	40.210	0.142	0.142	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.019	0.010	36.912	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.888	0.948	40.807	-0.112	-0.112	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.026	0.044	42.461	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.039	0.010	45.307	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.873	0.910	47.654	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.033	-0.015	49.057	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.734	-0.824	50.364	0.032	0.032	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.015	-0.017	50.674	0.002	0.002	0.000	0.000	0.000	0.000
30	A	32	VAL	0	0.005	0.017	53.494	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.036	-0.039	51.693	0.002	0.002	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.872	-0.918	56.342	0.011	0.011	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.078	0.016	59.566	0.002	0.002	0.000	0.000	0.000	0.000
34	A	36	PRO	0	-0.017	-0.010	57.081	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	PRO	0	-0.022	0.016	52.839	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.053	0.033	52.365	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.955	0.955	47.181	0.015	0.015	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.865	-0.947	46.232	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.780	-0.855	46.491	0.010	0.010	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.031	0.026	48.158	0.005	0.005	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.024	-0.043	41.949	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	PRO	0	-0.035	-0.028	44.296	0.006	0.006	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.020	0.019	45.814	0.004	0.004	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.033	0.019	46.742	0.004	0.004	0.000	0.000	0.000	0.000
45	A	47	ALA	0	-0.047	-0.026	43.695	0.005	0.005	0.000	0.000	0.000	0.000
46	A	48	GLN	0	-0.032	-0.016	45.421	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.070	0.032	48.479	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.022	0.000	45.557	0.003	0.003	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.806	0.899	41.764	-0.065	-0.065	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.859	0.922	48.651	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.065	0.047	50.952	0.000	0.000	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.029	0.031	50.836	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.041	0.019	49.491	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.057	-0.039	43.364	0.002	0.002	0.000	0.000	0.000	0.000
55	A	57	THR	0	0.032	0.002	45.742	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.002	-0.014	40.185	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	ARG	1	0.889	0.962	39.978	-0.037	-0.037	0.000	0.000	0.000	0.000
58	A	60	MET	0	-0.043	-0.016	41.907	0.006	0.006	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.010	0.009	42.072	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.806	-0.898	43.381	0.018	0.018	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.007	0.009	46.548	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.037	-0.013	46.287	0.002	0.002	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.024	0.011	43.568	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.014	-0.022	45.714	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	TRP	0	0.005	0.001	38.132	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.013	0.006	45.949	0.002	0.002	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.029	0.019	49.113	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.047	-0.007	52.306	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.882	-0.930	54.180	0.055	0.055	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.087	-0.036	53.011	0.000	0.000	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.073	-0.023	50.772	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.011	0.010	54.588	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.026	0.001	55.791	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.797	-0.875	57.282	0.030	0.030	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.016	0.014	58.001	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	THR	0	0.014	0.011	57.894	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.029	-0.004	51.767	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.015	0.009	53.554	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.822	0.904	45.728	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.025	-0.014	50.688	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.026	0.019	52.515	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	GLN	0	0.007	0.017	54.287	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.064	-0.054	55.885	0.003	0.003	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.010	-0.014	54.240	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	ALA	0	0.032	0.008	58.086	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	TYR	0	-0.066	-0.046	55.341	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.875	0.917	57.216	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.053	-0.018	52.521	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.028	0.001	55.023	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.000	-0.007	54.000	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.827	0.895	53.012	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.049	0.038	52.298	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.839	0.922	47.114	-0.088	-0.088	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.872	0.924	41.864	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	97	PRO	0	0.008	-0.003	42.609	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.042	-0.013	38.644	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.774	-0.900	34.874	0.127	0.127	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.068	-0.039	32.731	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.884	0.938	30.566	-0.129	-0.129	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.786	-0.869	30.729	0.054	0.054	0.000	0.000	0.000	0.000
101	A	103	PRO	0	-0.007	-0.016	29.196	0.008	0.008	0.000	0.000	0.000	0.000
102	A	104	GLY	0	0.040	0.032	31.386	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.818	-0.894	34.916	0.078	0.078	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.798	0.871	26.023	-0.176	-0.176	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.085	-0.047	33.133	0.008	0.008	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.030	0.003	34.025	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.004	0.006	35.611	0.003	0.003	0.000	0.000	0.000	0.000
108	A	110	SER	0	-0.020	-0.017	32.363	0.014	0.014	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.026	-0.014	34.489	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.007	-0.002	36.967	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.027	0.020	35.301	0.001	0.001	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.952	0.988	34.221	-0.104	-0.104	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.786	0.895	36.828	-0.082	-0.082	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.002	-0.001	39.577	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.001	0.005	35.136	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	GLN	0	-0.022	-0.020	39.200	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.788	-0.864	41.437	0.085	0.085	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.887	0.954	41.479	-0.138	-0.138	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.010	-0.002	38.139	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ARG	1	0.816	0.886	42.668	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.835	0.904	45.932	-0.100	-0.100	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.038	0.000	41.734	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.798	-0.884	46.437	0.126	0.126	0.000	0.000	0.000	0.000
124	A	126	GLY	0	-0.008	-0.013	46.762	0.005	0.005	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.031	-0.005	42.295	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	TRP	0	0.010	0.002	42.270	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	129	VAL	0	0.022	0.003	41.226	0.009	0.009	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.806	-0.879	39.437	0.072	0.072	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.022	0.011	39.167	0.002	0.002	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.002	-0.012	35.146	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.039	0.001	35.907	0.012	0.012	0.000	0.000	0.000	0.000
132	A	134	VAL	0	0.004	0.006	36.867	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.024	-0.028	36.385	0.012	0.012	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.816	0.884	36.477	-0.201	-0.201	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.922	0.953	38.338	-0.180	-0.180	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.783	-0.868	41.603	0.093	0.093	0.000	0.000	0.000	0.000
137	A	139	HIS	0	-0.094	-0.060	37.110	0.022	0.022	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.074	0.043	41.459	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	ARG	1	0.713	0.802	43.915	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.120	0.081	47.302	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	PRO	0	0.012	-0.004	50.127	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.041	0.010	52.248	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.001	-0.002	44.022	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.902	0.943	45.877	-0.078	-0.078	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.013	0.013	39.597	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.007	0.003	41.603	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.051	0.025	37.577	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.008	-0.038	36.100	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	ALA	0	-0.027	0.000	32.054	0.016	0.016	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.008	0.008	30.302	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.005	-0.010	31.560	0.022	0.022	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.868	-0.948	30.375	0.138	0.138	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.065	-0.032	31.609	0.021	0.021	0.000	0.000	0.000	0.000
154	A	156	TRP	0	-0.026	-0.007	24.780	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	157	VAL	0	0.027	0.014	31.654	0.011	0.011	0.000	0.000	0.000	0.000
156	A	158	SER	0	0.016	0.016	27.400	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.784	-0.903	25.319	0.230	0.230	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.042	-0.031	27.050	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.021	-0.006	29.634	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.023	-0.011	30.599	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	163	PHE	0	-0.018	-0.007	31.362	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	LEU	0	-0.007	-0.004	25.144	0.027	0.027	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.002	0.012	29.553	-0.022	-0.022	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.819	-0.904	25.020	0.314	0.314	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.017	0.003	27.519	-0.026	-0.026	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.781	-0.880	26.337	0.300	0.300	0.000	0.000	0.000	0.000
167	A	169	PRO	0	-0.015	-0.002	28.039	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.041	-0.023	30.479	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.029	0.009	33.211	0.004	0.004	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.847	0.909	36.597	-0.089	-0.089	0.000	0.000	0.000	0.000
171	A	173	ILE	0	0.046	0.047	39.398	0.003	0.003	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.068	-0.030	42.164	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	CYS	0	0.006	0.010	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.819	-0.867	48.868	0.070	0.070	0.000	0.000	0.000	0.000
175	A	177	MET	0	-0.042	0.007	51.965	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	178	SER	0	0.030	0.015	53.008	0.001	0.001	0.000	0.000	0.000	0.000
177	A	179	LEU	0	0.012	-0.012	51.489	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.751	-0.836	54.137	0.012	0.012	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.006	0.002	57.112	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	182	TRP	0	0.022	-0.017	47.911	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.017	0.005	53.138	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.004	0.012	55.977	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.040	-0.028	55.915	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	GLY	0	0.018	0.016	56.082	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	HIS	1	0.807	0.913	50.463	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	188	PRO	0	0.057	0.032	48.182	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.031	0.008	50.515	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	PRO	0	0.010	0.030	46.612	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.858	0.910	42.954	0.011	0.011	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.812	0.885	41.090	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	193	VAL	0	0.040	0.029	44.709	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.859	0.929	45.759	-0.048	-0.048	0.000	0.000	0.000	0.000
193	A	195	ASN	0	0.028	0.026	47.858	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.003	-0.007	50.667	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	TYR	0	0.022	0.002	52.817	0.003	0.003	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.832	-0.902	49.596	0.036	0.036	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.844	0.894	43.833	-0.072	-0.072	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.805	0.912	45.031	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.041	-0.030	42.606	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	TRP	0	-0.003	-0.014	45.245	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.832	-0.897	43.230	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	204	LEU	0	0.038	0.019	45.832	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.065	-0.027	47.827	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.893	0.946	50.491	0.008	0.008	0.000	0.000	0.000	0.000
205	A	207	LEU	0	0.041	0.016	53.984	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.040	-0.025	57.124	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.911	-0.952	60.499	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.781	-0.878	61.073	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.767	-0.887	64.231	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	PRO	0	-0.024	-0.027	62.944	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.725	0.834	64.831	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.802	-0.873	67.977	0.002	0.002	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.038	-0.007	61.160	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.004	0.011	64.926	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.023	-0.021	60.220	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.030	-0.039	59.508	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.008	0.016	62.823	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.007	0.005	65.475	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	LEU	0	-0.026	-0.004	64.156	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	SER	0	0.061	0.011	65.390	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.000	-0.017	58.973	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	LEU	0	0.010	0.000	62.259	0.002	0.002	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.798	-0.870	64.499	0.012	0.012	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.024	-0.006	56.905	0.003	0.003	0.000	0.000	0.000	0.000
225	A	227	HIS	0	0.032	0.001	56.531	0.004	0.004	0.000	0.000	0.000	0.000
226	A	228	ALA	0	0.001	0.001	61.533	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	SER	0	0.015	0.023	64.808	0.002	0.002	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.773	0.884	59.250	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.066	0.030	61.029	0.002	0.002	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.833	0.923	55.214	-0.022	-0.022	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.047	0.025	60.382	0.002	0.002	0.000	0.000	0.000	0.000
232	A	234	GLN	0	-0.005	0.008	63.066	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.020	0.011	62.958	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	ARG	1	0.801	0.895	57.945	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.754	-0.864	61.783	0.017	0.017	0.000	0.000	0.000	0.000
236	A	238	GLY	0	-0.010	-0.016	61.410	0.001	0.001	0.000	0.000	0.000	0.000
237	A	239	GLY	0	-0.014	-0.011	60.891	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	ARG	1	0.843	0.904	60.309	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	241	VAL	0	0.040	0.032	59.042	0.002	0.002	0.000	0.000	0.000	0.000
240	A	242	ALA	0	-0.034	-0.021	54.457	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	TRP	0	-0.052	-0.036	54.513	0.000	0.000	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.006	-0.009	49.256	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ALA	0	0.045	0.014	47.354	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.847	-0.889	45.081	0.004	0.004	0.000	0.000	0.000	0.000
245	A	247	PRO	0	-0.003	0.000	41.467	0.006	0.006	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.850	0.883	38.532	0.000	0.000	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.815	-0.887	42.560	-0.028	-0.028	0.000	0.000	0.000	0.000
248	A	250	PRO	0	-0.032	-0.029	42.713	0.003	0.003	0.000	0.000	0.000	0.000
249	A	251	ARG	1	0.863	0.916	43.500	0.055	0.055	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.857	0.926	48.229	0.014	0.014	0.000	0.000	0.000	0.000
251	A	253	PRO	0	-0.008	0.010	50.888	0.003	0.003	0.000	0.000	0.000	0.000
252	A	254	ILE	0	-0.031	-0.022	52.181	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	0.051	0.039	54.486	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.030	-0.027	52.702	0.001	0.001	0.000	0.000	0.000	0.000
255	A	257	LEU	0	0.028	0.016	56.652	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	THR	0	-0.004	-0.032	55.907	0.003	0.003	0.000	0.000	0.000	0.000
257	A	259	GLY	0	0.022	0.019	56.408	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.047	-0.024	56.868	0.003	0.003	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.016	0.001	51.502	0.001	0.001	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.012	-0.008	48.891	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	PRO	0	0.032	0.024	47.962	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	264	VAL	0	-0.107	-0.057	41.802	0.006	0.006	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.019	0.015	43.364	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	266	THR	0	-0.057	-0.032	38.438	0.011	0.011	0.000	0.000	0.000	0.000
265	A	267	LEU	0	0.012	-0.025	35.316	0.000	0.000	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.919	-0.957	39.658	0.007	0.007	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.852	-0.934	41.224	0.024	0.024	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.150	-0.061	41.551	0.000	0.000	0.000	0.000	0.000	0.000
269	A	271	HIS	0	0.046	0.036	42.311	0.000	0.000	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.951	-0.979	43.388	0.064	0.064	0.000	0.000	0.000	0.000
271	A	273	GLU	-1	-0.950	-0.996	40.306	0.034	0.034	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.917	-0.943	40.699	0.045	0.045	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.015	-0.007	38.006	0.000	0.000	0.000	0.000	0.000	0.000
274	A	276	SER	0	-0.068	-0.030	36.197	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.061	0.039	37.274	0.010	0.010	0.000	0.000	0.000	0.000
276	A	278	ALA	0	-0.032	-0.031	35.077	0.008	0.008	0.000	0.000	0.000	0.000
277	A	279	LEU	0	-0.041	0.004	34.366	0.018	0.018	0.000	0.000	0.000	0.000
278	A	280	SER	0	-0.037	-0.034	29.510	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.031	-0.012	28.363	0.011	0.011	0.000	0.000	0.000	0.000
280	A	282	PRO	0	0.030	0.021	24.703	0.011	0.011	0.000	0.000	0.000	0.000
281	A	283	TRP	0	0.029	-0.005	17.835	0.007	0.007	0.000	0.000	0.000	0.000
282	A	284	GLU	-1	-0.842	-0.904	22.855	0.572	0.572	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.739	-0.850	24.263	0.265	0.265	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.785	0.879	24.928	-0.281	-0.281	0.000	0.000	0.000	0.000
285	A	287	ARG	1	0.818	0.888	19.562	-0.721	-0.721	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.921	0.956	25.181	-0.344	-0.344	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.863	0.914	28.397	-0.234	-0.234	0.000	0.000	0.000	0.000
288	A	290	THR	0	-0.016	-0.015	25.988	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	291	ARG	1	0.980	1.004	23.041	-0.545	-0.545	0.000	0.000	0.000	0.000
290	A	292	GLU	-1	-0.754	-0.812	29.787	0.202	0.202	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.012	-0.010	32.320	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.022	0.011	30.517	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	295	SER	0	-0.015	-0.019	32.643	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	296	TRP	0	-0.041	-0.022	34.885	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	297	ILE	0	0.004	-0.002	34.779	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	298	GLY	0	0.065	0.025	35.989	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	299	ARG	1	0.929	0.963	36.687	-0.198	-0.198	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.811	0.904	39.964	-0.166	-0.166	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.012	0.002	36.040	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	302	GLY	0	0.023	0.018	39.959	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	303	LEU	0	-0.027	-0.021	36.130	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.039	0.024	36.189	0.009	0.009	0.000	0.000	0.000	0.000
303	A	305	THR	0	0.021	-0.005	32.743	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	306	PRO	0	-0.014	-0.009	31.221	0.008	0.008	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.886	-0.933	27.705	0.426	0.426	0.000	0.000	0.000	0.000
306	A	308	ALA	0	-0.060	-0.024	24.458	0.006	0.006	0.000	0.000	0.000	0.000
307	A	309	VAL	0	0.023	0.007	21.214	0.043	0.043	0.000	0.000	0.000	0.000
308	A	310	ARG	1	0.924	0.955	18.450	-0.666	-0.666	0.000	0.000	0.000	0.000
309	A	311	ALA	0	0.024	0.023	15.985	-0.067	-0.067	0.000	0.000	0.000	0.000
310	A	312	GLN	0	0.040	0.000	12.030	0.130	0.130	0.000	0.000	0.000	0.000
311	A	313	ALA	0	-0.011	0.001	10.263	-0.193	-0.193	0.000	0.000	0.000	0.000
312	A	314	TYR	0	0.054	0.021	6.910	0.612	0.612	0.000	0.000	0.000	0.000
313	A	315	ARG	1	0.848	0.912	1.985	-40.835	-46.110	19.578	-6.311	-7.992	0.069
314	A	316	LEU	0	0.023	0.014	2.838	-4.327	-2.453	0.394	-1.179	-1.089	-0.013
315	A	317	SER	0	0.028	0.009	2.377	-3.454	-1.399	1.814	-1.756	-2.113	-0.015
316	A	318	ILE	0	-0.022	-0.019	2.483	-0.078	1.116	2.355	-0.447	-3.101	0.002
317	A	319	PRO	0	-0.022	0.009	4.413	-0.252	-0.192	-0.001	-0.010	-0.048	0.000
318	A	320	LYS	1	0.984	0.977	7.904	1.630	1.630	0.000	0.000	0.000	0.000
319	A	321	LEU	0	0.007	-0.001	9.289	0.413	0.413	0.000	0.000	0.000	0.000
320	A	322	MET	0	-0.054	-0.024	12.005	-0.041	-0.041	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.056	0.037	15.285	0.090	0.090	0.000	0.000	0.000	0.000
322	A	324	ARG	1	0.886	0.936	18.722	0.506	0.506	0.000	0.000	0.000	0.000
323	A	325	ARG	1	0.968	0.986	17.037	0.985	0.985	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.022	0.007	13.225	-0.035	-0.035	0.000	0.000	0.000	0.000
325	A	327	VAL	0	-0.045	-0.019	13.173	0.143	0.143	0.000	0.000	0.000	0.000
326	A	328	SER	0	0.007	0.017	9.642	-0.357	-0.357	0.000	0.000	0.000	0.000
327	A	329	LYS	1	0.908	0.950	10.437	0.842	0.842	0.000	0.000	0.000	0.000
328	A	330	PRO	0	0.070	0.040	13.231	0.064	0.064	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.019	0.006	16.193	0.059	0.059	0.000	0.000	0.000	0.000
330	A	332	ASP	-1	-0.806	-0.910	14.393	-1.155	-1.155	0.000	0.000	0.000	0.000
331	A	333	ALA	0	0.065	0.040	17.870	0.046	0.046	0.000	0.000	0.000	0.000
332	A	334	LEU	0	-0.037	-0.020	20.185	0.062	0.062	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.760	0.848	17.700	0.804	0.804	0.000	0.000	0.000	0.000
334	A	336	VAL	0	-0.068	-0.015	18.169	0.000	0.000	0.000	0.000	0.000	0.000
335	A	337	GLY	0	0.044	0.033	21.441	0.012	0.012	0.000	0.000	0.000	0.000
336	A	338	PHE	0	-0.005	-0.025	21.525	-0.081	-0.081	0.000	0.000	0.000	0.000
337	A	339	TYR	0	-0.026	-0.008	18.931	0.037	0.037	0.000	0.000	0.000	0.000
338	A	340	ARG	1	0.967	0.982	21.559	0.440	0.440	0.000	0.000	0.000	0.000
339	A	341	ALA	0	-0.021	-0.009	25.135	0.008	0.008	0.000	0.000	0.000	0.000
340	A	342	GLN	0	-0.025	-0.019	28.139	0.001	0.001	0.000	0.000	0.000	0.000
341	A	343	GLU	-1	-0.809	-0.884	31.645	-0.248	-0.248	0.000	0.000	0.000	0.000
342	A	344	THR	0	-0.044	-0.023	30.864	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.008	0.017	33.795	0.006	0.006	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.010	-0.002	31.634	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	347	ALA	0	0.027	0.013	35.639	0.009	0.009	0.000	0.000	0.000	0.000
346	A	348	LEU	0	-0.010	0.008	35.275	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	349	LEU	0	-0.002	-0.011	37.706	0.009	0.009	0.000	0.000	0.000	0.000
348	A	350	ARG	1	0.850	0.926	39.125	0.138	0.138	0.000	0.000	0.000	0.000
349	A	351	LEU	0	-0.007	-0.013	40.191	0.008	0.008	0.000	0.000	0.000	0.000
350	A	352	ASP	-1	-0.896	-0.962	39.590	-0.140	-0.140	0.000	0.000	0.000	0.000
351	A	353	GLY	0	0.023	0.011	41.641	0.008	0.008	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.023	0.005	41.745	0.003	0.003	0.000	0.000	0.000	0.000
353	A	355	GLN	0	0.044	0.026	42.943	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	GLY	0	0.044	0.026	41.179	-0.003	-0.003	0.000	0.000	0.000	0.000
355	A	357	TRP	0	0.010	-0.017	32.592	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	358	PRO	0	0.047	0.029	34.213	0.001	0.001	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.767	-0.863	34.533	-0.213	-0.213	0.000	0.000	0.000	0.000
358	A	360	PHE	0	-0.016	-0.007	29.577	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	361	LEU	0	-0.006	-0.001	29.480	-0.025	-0.025	0.000	0.000	0.000	0.000
360	A	362	ARG	1	0.839	0.888	31.104	0.192	0.192	0.000	0.000	0.000	0.000
361	A	363	ARG	1	0.851	0.913	29.570	0.271	0.271	0.000	0.000	0.000	0.000
362	A	364	ALA	0	-0.042	-0.012	26.829	-0.020	-0.020	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.025	0.010	27.960	-0.028	-0.028	0.000	0.000	0.000	0.000
364	A	366	LEU	0	0.041	0.019	29.875	-0.013	-0.013	0.000	0.000	0.000	0.000
365	A	367	ARG	1	0.941	0.978	26.468	0.393	0.393	0.000	0.000	0.000	0.000
366	A	368	ALA	0	0.022	0.027	25.760	-0.020	-0.020	0.000	0.000	0.000	0.000
367	A	369	PHE	0	0.003	0.006	26.793	-0.027	-0.027	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.012	0.013	29.727	0.003	0.003	0.000	0.000	0.000	0.000
369	A	371	ALA	0	-0.023	-0.014	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	372	SER	0	-0.017	-0.026	26.317	-0.049	-0.049	0.000	0.000	0.000	0.000
371	A	373	GLY	0	-0.063	-0.006	27.487	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	374	ALA	0	-0.007	-0.004	30.922	0.010	0.010	0.000	0.000	0.000	0.000
373	A	375	SER	0	0.045	0.018	32.639	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	376	LEU	0	-0.024	-0.009	32.186	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	377	ARG	1	0.875	0.935	35.286	0.230	0.230	0.000	0.000	0.000	0.000
376	A	378	LEU	0	-0.009	-0.009	33.862	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	379	HIS	0	0.067	0.034	37.759	0.004	0.004	0.000	0.000	0.000	0.000
378	A	380	THR	0	-0.043	-0.030	39.472	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	381	LEU	0	-0.002	-0.005	40.395	0.006	0.006	0.000	0.000	0.000	0.000
380	A	382	HIS	0	0.008	-0.019	43.444	0.007	0.007	0.000	0.000	0.000	0.000
381	A	383	ALA	0	-0.021	0.007	46.347	0.006	0.006	0.000	0.000	0.000	0.000
382	A	384	HIS	0	0.047	0.024	46.389	-0.006	-0.006	0.000	0.000	0.000	0.000
383	A	385	PRO	0	0.041	0.010	44.857	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	386	SER	0	-0.015	-0.003	44.664	0.001	0.001	0.000	0.000	0.000	0.000
385	A	387	GLN	0	-0.033	-0.024	46.593	0.002	0.002	0.000	0.000	0.000	0.000
386	A	388	GLY	0	0.078	0.037	50.297	0.004	0.004	0.000	0.000	0.000	0.000
387	A	389	LEU	0	0.014	-0.004	50.641	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	390	ALA	0	0.046	0.028	51.498	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	391	PHE	0	0.009	0.016	42.777	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	392	ARG	1	0.822	0.885	46.548	0.112	0.112	0.000	0.000	0.000	0.000
391	A	393	GLU	-1	-0.751	-0.844	47.490	-0.124	-0.124	0.000	0.000	0.000	0.000
392	A	394	ALA	0	-0.013	-0.006	47.040	-0.005	-0.005	0.000	0.000	0.000	0.000
393	A	395	LEU	0	-0.058	-0.029	41.579	-0.009	-0.009	0.000	0.000	0.000	0.000
394	A	396	ARG	1	0.775	0.831	43.922	0.119	0.119	0.000	0.000	0.000	0.000
395	A	397	LYS	1	0.849	0.914	45.779	0.135	0.135	0.000	0.000	0.000	0.000
396	A	398	ALA	0	-0.003	-0.001	42.237	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	399	LYS	1	0.811	0.888	37.670	0.199	0.199	0.000	0.000	0.000	0.000
398	A	400	GLU	-1	-0.840	-0.879	42.327	-0.141	-0.141	0.000	0.000	0.000	0.000
399	A	401	GLU	-1	-0.852	-0.910	44.572	-0.154	-0.154	0.000	0.000	0.000	0.000
400	A	402	GLY	0	0.001	-0.005	41.166	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	403	VAL	0	-0.082	-0.032	37.490	-0.016	-0.016	0.000	0.000	0.000	0.000
402	A	404	GLN	0	0.031	0.001	33.760	-0.008	-0.008	0.000	0.000	0.000	0.000
403	A	405	ALA	0	-0.013	-0.008	32.383	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	406	VAL	0	0.008	0.004	34.296	0.004	0.004	0.000	0.000	0.000	0.000
405	A	407	LEU	0	-0.022	-0.019	30.876	-0.011	-0.011	0.000	0.000	0.000	0.000
406	A	408	VAL	0	0.011	0.000	34.096	0.009	0.009	0.000	0.000	0.000	0.000
407	A	409	LEU	0	-0.006	0.012	33.805	-0.007	-0.007	0.000	0.000	0.000	0.000
408	A	410	THR	0	0.052	0.001	36.083	0.012	0.012	0.000	0.000	0.000	0.000
409	A	411	PRO	0	0.048	0.030	36.547	-0.006	-0.006	0.000	0.000	0.000	0.000
410	A	412	PRO	0	-0.039	-0.024	35.190	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	413	MET	0	0.018	0.039	36.342	0.004	0.004	0.000	0.000	0.000	0.000
412	A	414	ALA	0	0.041	0.020	36.246	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	415	TRP	0	0.032	0.019	31.713	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.784	-0.867	36.083	-0.071	-0.071	0.000	0.000	0.000	0.000
415	A	417	ASP	-1	-0.796	-0.900	39.353	-0.090	-0.090	0.000	0.000	0.000	0.000
416	A	418	ARG	1	0.936	0.971	29.521	0.157	0.157	0.000	0.000	0.000	0.000
417	A	419	ASN	0	-0.028	-0.025	34.134	-0.021	-0.021	0.000	0.000	0.000	0.000
418	A	420	ARG	1	0.841	0.913	36.930	0.077	0.077	0.000	0.000	0.000	0.000
419	A	421	LEU	0	0.029	0.018	38.633	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	422	LYS	1	0.807	0.900	31.749	0.199	0.199	0.000	0.000	0.000	0.000
421	A	423	ALA	0	0.024	0.020	37.335	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	424	LEU	0	-0.007	0.001	39.416	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	425	LEU	0	-0.044	-0.027	37.369	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	426	LEU	0	-0.006	-0.007	35.276	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	427	ARG	1	0.794	0.869	38.489	0.125	0.125	0.000	0.000	0.000	0.000
426	A	428	GLU	-1	-0.750	-0.848	42.006	-0.130	-0.130	0.000	0.000	0.000	0.000
427	A	429	GLY	0	0.032	0.028	38.810	-0.005	-0.005	0.000	0.000	0.000	0.000
428	A	430	LEU	0	-0.061	-0.032	37.253	-0.014	-0.014	0.000	0.000	0.000	0.000
429	A	431	PRO	0	0.018	0.015	32.065	0.005	0.005	0.000	0.000	0.000	0.000
430	A	432	SER	0	0.066	0.037	32.801	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	433	GLN	0	-0.065	-0.027	27.702	-0.018	-0.018	0.000	0.000	0.000	0.000
432	A	434	ILE	0	0.003	0.013	30.830	0.010	0.010	0.000	0.000	0.000	0.000
433	A	435	LEU	0	0.001	-0.007	29.274	-0.020	-0.020	0.000	0.000	0.000	0.000
434	A	436	ASN	0	-0.003	-0.005	31.611	0.001	0.001	0.000	0.000	0.000	0.000
435	A	437	VAL	0	0.059	0.018	32.906	-0.008	-0.008	0.000	0.000	0.000	0.000
436	A	438	PRO	0	0.000	0.010	34.119	-0.003	-0.003	0.000	0.000	0.000	0.000
437	A	439	LEU	0	-0.025	0.008	28.931	-0.010	-0.010	0.000	0.000	0.000	0.000
438	A	440	ARG	1	0.899	0.925	30.548	0.154	0.154	0.000	0.000	0.000	0.000
439	A	441	GLU	-1	-0.731	-0.867	29.590	-0.274	-0.274	0.000	0.000	0.000	0.000
440	A	442	GLU	-1	-0.848	-0.916	26.238	-0.315	-0.315	0.000	0.000	0.000	0.000
441	A	443	GLU	-1	-0.870	-0.898	25.428	-0.189	-0.189	0.000	0.000	0.000	0.000
442	A	444	ARG	1	0.864	0.899	18.414	0.592	0.592	0.000	0.000	0.000	0.000
443	A	445	HIS	0	-0.021	-0.009	17.197	-0.057	-0.057	0.000	0.000	0.000	0.000
444	A	446	ARG	1	0.798	0.876	21.291	0.189	0.189	0.000	0.000	0.000	0.000
445	A	447	TRP	0	0.013	-0.009	24.255	-0.021	-0.021	0.000	0.000	0.000	0.000
446	A	448	GLU	-1	-0.753	-0.851	20.287	-0.623	-0.623	0.000	0.000	0.000	0.000
447	A	449	ASN	0	0.026	0.000	18.201	-0.040	-0.040	0.000	0.000	0.000	0.000
448	A	450	ALA	0	-0.015	0.008	22.164	0.009	0.009	0.000	0.000	0.000	0.000
449	A	451	LEU	0	0.013	-0.002	25.564	0.013	0.013	0.000	0.000	0.000	0.000
450	A	452	LEU	0	-0.017	-0.002	19.217	0.000	0.000	0.000	0.000	0.000	0.000
451	A	453	GLY	0	0.014	0.011	23.384	0.002	0.002	0.000	0.000	0.000	0.000
452	A	454	LEU	0	-0.052	-0.033	25.091	0.018	0.018	0.000	0.000	0.000	0.000
453	A	455	LEU	0	0.006	-0.002	25.739	0.014	0.014	0.000	0.000	0.000	0.000
454	A	456	ALA	0	0.018	0.007	23.517	0.006	0.006	0.000	0.000	0.000	0.000
455	A	457	LYS	1	0.787	0.892	25.556	0.315	0.315	0.000	0.000	0.000	0.000
456	A	458	ALA	0	0.001	0.012	28.955	0.019	0.019	0.000	0.000	0.000	0.000
457	A	459	GLY	0	0.016	0.014	29.028	0.016	0.016	0.000	0.000	0.000	0.000
458	A	460	LEU	0	-0.029	0.009	25.993	-0.018	-0.018	0.000	0.000	0.000	0.000
459	A	461	GLN	0	0.041	0.026	20.903	0.021	0.021	0.000	0.000	0.000	0.000
460	A	462	VAL	0	-0.021	-0.019	20.328	-0.038	-0.038	0.000	0.000	0.000	0.000
461	A	463	VAL	0	-0.030	-0.030	15.398	-0.040	-0.040	0.000	0.000	0.000	0.000
462	A	464	ALA	0	-0.015	0.018	17.061	0.077	0.077	0.000	0.000	0.000	0.000
463	A	465	LEU	0	-0.036	-0.035	12.194	-0.165	-0.165	0.000	0.000	0.000	0.000
464	A	466	SER	0	-0.010	-0.018	10.294	-0.070	-0.070	0.000	0.000	0.000	0.000
465	A	467	GLY	0	0.024	0.030	12.495	0.082	0.082	0.000	0.000	0.000	0.000
466	A	468	ALA	0	-0.032	-0.014	13.827	-0.095	-0.095	0.000	0.000	0.000	0.000
467	A	469	TYR	0	-0.036	-0.033	10.796	-0.053	-0.053	0.000	0.000	0.000	0.000
468	A	470	PRO	0	-0.006	-0.013	14.999	0.049	0.049	0.000	0.000	0.000	0.000
469	A	471	ALA	0	0.013	0.026	18.225	0.056	0.056	0.000	0.000	0.000	0.000
470	A	472	GLU	-1	-0.739	-0.806	20.107	-0.406	-0.406	0.000	0.000	0.000	0.000
471	A	473	LEU	0	0.010	0.001	22.279	0.000	0.000	0.000	0.000	0.000	0.000
472	A	474	ALA	0	0.005	0.010	20.247	0.016	0.016	0.000	0.000	0.000	0.000
473	A	475	VAL	0	-0.001	-0.006	22.320	-0.011	-0.011	0.000	0.000	0.000	0.000
474	A	476	GLY	0	-0.021	0.003	24.540	0.018	0.018	0.000	0.000	0.000	0.000
475	A	477	PHE	0	0.022	0.004	25.066	0.001	0.001	0.000	0.000	0.000	0.000
476	A	478	ASP	-1	-0.910	-0.979	27.783	-0.094	-0.094	0.000	0.000	0.000	0.000
477	A	479	ALA	0	0.058	0.025	29.885	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	480	GLY	0	0.023	-0.002	31.938	0.009	0.009	0.000	0.000	0.000	0.000
479	A	481	GLY	0	-0.111	-0.063	31.704	0.010	0.010	0.000	0.000	0.000	0.000
480	A	482	ARG	1	0.816	0.893	32.559	0.060	0.060	0.000	0.000	0.000	0.000
481	A	483	GLU	-1	-0.847	-0.920	34.325	-0.012	-0.012	0.000	0.000	0.000	0.000
482	A	484	SER	0	0.028	0.017	35.705	0.002	0.002	0.000	0.000	0.000	0.000
483	A	485	PHE	0	0.010	0.001	30.733	-0.003	-0.003	0.000	0.000	0.000	0.000
484	A	486	ARG	1	0.821	0.926	36.824	0.035	0.035	0.000	0.000	0.000	0.000
485	A	487	PHE	0	-0.020	-0.015	40.413	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	488	GLY	0	0.012	0.004	38.533	0.001	0.001	0.000	0.000	0.000	0.000
487	A	489	GLY	0	0.023	0.001	34.601	0.006	0.006	0.000	0.000	0.000	0.000
488	A	490	ALA	0	-0.045	-0.026	31.740	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	491	ALA	0	0.051	0.031	29.235	0.006	0.006	0.000	0.000	0.000	0.000
490	A	492	CYS	0	-0.086	-0.048	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	493	ALA	0	0.064	0.047	25.302	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	494	VAL	0	-0.023	-0.019	19.922	-0.014	-0.014	0.000	0.000	0.000	0.000
493	A	495	GLY	0	0.008	0.024	22.917	0.010	0.010	0.000	0.000	0.000	0.000
494	A	496	GLY	0	0.068	0.029	19.687	-0.017	-0.017	0.000	0.000	0.000	0.000
495	A	497	ASP	-1	-0.848	-0.945	16.520	-0.814	-0.814	0.000	0.000	0.000	0.000
496	A	498	GLY	0	0.012	0.002	17.549	-0.076	-0.076	0.000	0.000	0.000	0.000
497	A	499	GLY	0	0.026	0.034	18.889	0.039	0.039	0.000	0.000	0.000	0.000
498	A	500	HIS	0	-0.095	-0.055	22.434	0.058	0.058	0.000	0.000	0.000	0.000
499	A	501	LEU	0	-0.013	0.010	23.860	0.013	0.013	0.000	0.000	0.000	0.000
500	A	502	LEU	0	-0.001	-0.011	27.199	0.011	0.011	0.000	0.000	0.000	0.000
501	A	503	TRP	0	0.002	-0.010	28.650	-0.006	-0.006	0.000	0.000	0.000	0.000
502	A	504	THR	0	0.032	0.012	30.657	0.008	0.008	0.000	0.000	0.000	0.000
503	A	505	LEU	0	0.001	-0.008	33.238	0.001	0.001	0.000	0.000	0.000	0.000
504	A	506	PRO	0	0.002	0.006	36.026	-0.003	-0.003	0.000	0.000	0.000	0.000
505	A	507	GLU	-1	-0.725	-0.817	38.858	-0.125	-0.125	0.000	0.000	0.000	0.000
506	A	508	ALA	0	-0.055	-0.024	41.834	0.006	0.006	0.000	0.000	0.000	0.000
507	A	509	GLN	0	-0.019	-0.004	42.921	0.008	0.008	0.000	0.000	0.000	0.000
508	A	510	ALA	0	-0.013	-0.015	46.615	0.001	0.001	0.000	0.000	0.000	0.000
509	A	511	GLY	0	0.029	0.022	49.464	0.001	0.001	0.000	0.000	0.000	0.000
510	A	512	GLU	-1	-0.873	-0.919	46.736	-0.040	-0.040	0.000	0.000	0.000	0.000
511	A	513	ARG	1	0.800	0.871	41.980	0.085	0.085	0.000	0.000	0.000	0.000
512	A	514	ILE	0	0.033	0.017	41.461	0.001	0.001	0.000	0.000	0.000	0.000
513	A	515	PRO	0	0.023	-0.007	37.886	-0.006	-0.006	0.000	0.000	0.000	0.000
514	A	516	GLN	0	-0.029	-0.025	37.349	-0.007	-0.007	0.000	0.000	0.000	0.000
515	A	517	GLU	-1	-0.796	-0.878	37.811	-0.092	-0.092	0.000	0.000	0.000	0.000
516	A	518	VAL	0	-0.050	0.000	36.669	-0.008	-0.008	0.000	0.000	0.000	0.000
517	A	519	VAL	0	-0.039	-0.028	32.239	-0.012	-0.012	0.000	0.000	0.000	0.000
518	A	520	TRP	0	0.059	0.028	33.947	-0.015	-0.015	0.000	0.000	0.000	0.000
519	A	521	ASP	-1	-0.802	-0.893	35.904	-0.118	-0.118	0.000	0.000	0.000	0.000
520	A	522	LEU	0	-0.117	-0.058	32.611	-0.011	-0.011	0.000	0.000	0.000	0.000
521	A	523	LEU	0	-0.008	0.000	29.648	-0.017	-0.017	0.000	0.000	0.000	0.000
522	A	524	GLU	-1	-0.758	-0.862	32.518	-0.168	-0.168	0.000	0.000	0.000	0.000
523	A	525	GLU	-1	-0.766	-0.848	35.090	-0.202	-0.202	0.000	0.000	0.000	0.000
524	A	526	THR	0	-0.129	-0.081	29.594	-0.020	-0.020	0.000	0.000	0.000	0.000
525	A	527	LEU	0	0.042	0.022	30.361	-0.025	-0.025	0.000	0.000	0.000	0.000
526	A	528	TRP	0	0.007	-0.009	32.378	-0.020	-0.020	0.000	0.000	0.000	0.000
527	A	529	ALA	0	-0.053	-0.027	31.587	-0.008	-0.008	0.000	0.000	0.000	0.000
528	A	530	PHE	0	-0.025	-0.016	25.443	-0.015	-0.015	0.000	0.000	0.000	0.000
529	A	531	ARG	1	0.941	0.990	30.461	0.194	0.194	0.000	0.000	0.000	0.000
530	A	532	ARG	1	0.729	0.829	33.558	0.210	0.210	0.000	0.000	0.000	0.000
531	A	533	LYS	1	0.819	0.903	27.574	0.362	0.362	0.000	0.000	0.000	0.000
532	A	534	ALA	0	-0.003	-0.006	28.272	-0.019	-0.019	0.000	0.000	0.000	0.000
533	A	535	GLY	0	-0.012	0.006	30.246	0.000	0.000	0.000	0.000	0.000	0.000
534	A	536	ARG	1	0.791	0.860	27.010	0.329	0.329	0.000	0.000	0.000	0.000
535	A	537	LEU	0	0.101	0.042	31.496	-0.015	-0.015	0.000	0.000	0.000	0.000
536	A	538	PRO	0	-0.067	-0.018	26.800	-0.011	-0.011	0.000	0.000	0.000	0.000
537	A	539	SER	0	0.004	-0.026	25.708	0.018	0.018	0.000	0.000	0.000	0.000
538	A	540	ARG	1	0.780	0.856	22.296	0.234	0.234	0.000	0.000	0.000	0.000
539	A	541	VAL	0	-0.010	-0.009	24.395	-0.035	-0.035	0.000	0.000	0.000	0.000
540	A	542	LEU	0	-0.022	-0.008	18.126	0.021	0.021	0.000	0.000	0.000	0.000
541	A	543	LEU	0	0.022	0.012	22.467	-0.012	-0.012	0.000	0.000	0.000	0.000
542	A	544	LEU	0	-0.013	-0.012	19.286	0.018	0.018	0.000	0.000	0.000	0.000
543	A	545	ARG	1	0.833	0.893	23.377	0.040	0.040	0.000	0.000	0.000	0.000
544	A	546	ASP	-1	-0.803	-0.897	24.791	-0.019	-0.019	0.000	0.000	0.000	0.000
545	A	547	GLY	0	0.009	-0.015	26.104	0.002	0.002	0.000	0.000	0.000	0.000
546	A	548	ARG	1	0.806	0.905	27.268	0.034	0.034	0.000	0.000	0.000	0.000
547	A	549	VAL	0	0.002	0.025	30.766	0.007	0.007	0.000	0.000	0.000	0.000
548	A	550	PRO	0	0.025	0.028	31.460	0.004	0.004	0.000	0.000	0.000	0.000
549	A	551	GLN	0	0.026	-0.001	29.683	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	552	ASP	-1	-0.835	-0.917	31.942	-0.020	-0.020	0.000	0.000	0.000	0.000
551	A	553	GLU	-1	-0.835	-0.935	34.488	-0.054	-0.054	0.000	0.000	0.000	0.000
552	A	554	PHE	0	0.024	-0.012	29.300	-0.008	-0.008	0.000	0.000	0.000	0.000
553	A	555	ALA	0	0.000	0.016	33.161	-0.008	-0.008	0.000	0.000	0.000	0.000
554	A	556	LEU	0	0.043	0.027	35.184	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	557	ALA	0	0.036	0.015	32.853	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	558	LEU	0	-0.033	-0.019	29.288	-0.010	-0.010	0.000	0.000	0.000	0.000
557	A	559	GLU	-1	-0.855	-0.916	32.718	-0.066	-0.066	0.000	0.000	0.000	0.000
558	A	560	ALA	0	-0.019	0.001	35.615	-0.002	-0.002	0.000	0.000	0.000	0.000
559	A	561	LEU	0	0.000	-0.004	29.220	-0.007	-0.007	0.000	0.000	0.000	0.000
560	A	562	ALA	0	0.004	0.005	33.231	-0.005	-0.005	0.000	0.000	0.000	0.000
561	A	563	ARG	1	0.792	0.888	34.414	0.079	0.079	0.000	0.000	0.000	0.000
562	A	564	GLU	-1	-0.928	-0.958	34.840	-0.129	-0.129	0.000	0.000	0.000	0.000
563	A	565	GLY	0	-0.027	-0.005	34.304	-0.009	-0.009	0.000	0.000	0.000	0.000
564	A	566	ILE	0	-0.085	-0.029	29.068	-0.015	-0.015	0.000	0.000	0.000	0.000
565	A	567	ALA	0	0.039	0.017	26.787	0.014	0.014	0.000	0.000	0.000	0.000
566	A	568	TYR	0	-0.030	-0.045	25.485	-0.016	-0.016	0.000	0.000	0.000	0.000
567	A	569	ASP	-1	-0.729	-0.827	21.745	-0.189	-0.189	0.000	0.000	0.000	0.000
568	A	570	LEU	0	-0.006	0.014	23.760	-0.020	-0.020	0.000	0.000	0.000	0.000
569	A	571	VAL	0	-0.019	-0.021	19.019	0.024	0.024	0.000	0.000	0.000	0.000
570	A	572	SER	0	-0.052	-0.037	22.380	-0.010	-0.010	0.000	0.000	0.000	0.000
571	A	573	VAL	0	0.002	-0.009	19.800	0.029	0.029	0.000	0.000	0.000	0.000
572	A	574	ARG	1	0.811	0.905	21.964	-0.038	-0.038	0.000	0.000	0.000	0.000
573	A	575	LYS	1	0.909	0.949	21.657	0.077	0.077	0.000	0.000	0.000	0.000
574	A	576	SER	0	-0.008	-0.016	22.700	0.012	0.012	0.000	0.000	0.000	0.000
575	A	577	GLY	0	0.046	0.022	24.733	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	578	GLY	0	0.033	0.019	21.222	0.004	0.004	0.000	0.000	0.000	0.000
577	A	579	GLY	0	0.020	0.036	21.009	0.043	0.043	0.000	0.000	0.000	0.000
578	A	580	ARG	1	0.717	0.833	20.217	-0.336	-0.336	0.000	0.000	0.000	0.000
579	A	581	VAL	0	0.042	0.027	14.778	0.007	0.007	0.000	0.000	0.000	0.000
580	A	582	TYR	0	0.005	-0.009	17.747	-0.032	-0.032	0.000	0.000	0.000	0.000
581	A	583	PRO	0	0.029	0.033	14.748	0.037	0.037	0.000	0.000	0.000	0.000
582	A	584	VAL	0	0.000	0.013	15.837	-0.172	-0.172	0.000	0.000	0.000	0.000
583	A	585	GLN	0	0.026	0.004	16.309	-0.118	-0.118	0.000	0.000	0.000	0.000
584	A	586	GLY	0	0.040	0.033	14.222	0.194	0.194	0.000	0.000	0.000	0.000
585	A	587	ARG	1	0.765	0.843	12.952	-0.887	-0.887	0.000	0.000	0.000	0.000
586	A	588	LEU	0	-0.005	0.013	11.536	0.324	0.324	0.000	0.000	0.000	0.000
587	A	589	ALA	0	0.016	0.003	6.986	-0.060	-0.060	0.000	0.000	0.000	0.000
588	A	590	ASP	-1	-0.794	-0.922	8.187	-0.047	-0.047	0.000	0.000	0.000	0.000
589	A	591	GLY	0	0.066	0.041	6.629	-0.077	-0.077	0.000	0.000	0.000	0.000
590	A	592	LEU	0	-0.061	-0.033	6.234	0.149	0.149	0.000	0.000	0.000	0.000
591	A	593	TYR	0	0.072	0.033	8.177	-0.320	-0.320	0.000	0.000	0.000	0.000
592	A	594	VAL	0	-0.014	-0.019	10.134	0.281	0.281	0.000	0.000	0.000	0.000
593	A	595	PRO	0	0.022	0.026	12.647	-0.118	-0.118	0.000	0.000	0.000	0.000
594	A	596	LEU	0	-0.064	-0.045	15.607	0.080	0.080	0.000	0.000	0.000	0.000
595	A	597	GLU	-1	-0.764	-0.840	19.126	0.228	0.228	0.000	0.000	0.000	0.000
596	A	598	ASP	-1	-0.801	-0.884	20.308	0.107	0.107	0.000	0.000	0.000	0.000
597	A	599	LYS	1	0.846	0.919	21.229	-0.094	-0.094	0.000	0.000	0.000	0.000
598	A	600	THR	0	-0.048	-0.033	20.376	-0.018	-0.018	0.000	0.000	0.000	0.000
599	A	601	PHE	0	0.038	0.015	14.266	0.041	0.041	0.000	0.000	0.000	0.000
600	A	602	LEU	0	-0.038	-0.016	15.306	-0.045	-0.045	0.000	0.000	0.000	0.000
601	A	603	LEU	0	0.016	0.006	10.459	0.032	0.032	0.000	0.000	0.000	0.000
602	A	604	LEU	0	-0.040	-0.020	11.530	-0.053	-0.053	0.000	0.000	0.000	0.000
603	A	605	THR	0	0.007	0.006	11.179	-0.087	-0.087	0.000	0.000	0.000	0.000
604	A	606	VAL	0	-0.061	-0.031	11.516	0.015	0.015	0.000	0.000	0.000	0.000
605	A	607	HIS	0	0.034	0.023	11.692	-0.096	-0.096	0.000	0.000	0.000	0.000
606	A	608	ARG	1	0.926	0.949	14.081	0.144	0.144	0.000	0.000	0.000	0.000
607	A	609	ASP	-1	-0.763	-0.850	14.198	0.486	0.486	0.000	0.000	0.000	0.000
608	A	610	PHE	0	-0.068	-0.019	16.184	-0.054	-0.054	0.000	0.000	0.000	0.000
609	A	611	ARG	1	1.020	0.996	18.391	-0.075	-0.075	0.000	0.000	0.000	0.000
610	A	612	GLY	0	0.024	0.025	21.236	0.012	0.012	0.000	0.000	0.000	0.000
611	A	613	THR	0	-0.006	-0.016	19.866	0.042	0.042	0.000	0.000	0.000	0.000
612	A	614	PRO	0	0.031	0.017	15.890	-0.075	-0.075	0.000	0.000	0.000	0.000
613	A	615	ARG	1	0.944	0.962	18.624	-0.114	-0.114	0.000	0.000	0.000	0.000
614	A	616	PRO	0	-0.002	0.017	16.409	-0.031	-0.031	0.000	0.000	0.000	0.000
615	A	617	LEU	0	0.001	0.000	16.245	-0.047	-0.047	0.000	0.000	0.000	0.000
616	A	618	LYS	1	0.927	0.953	17.352	-0.132	-0.132	0.000	0.000	0.000	0.000
617	A	619	LEU	0	-0.050	-0.022	15.912	-0.047	-0.047	0.000	0.000	0.000	0.000
618	A	620	VAL	0	0.013	-0.001	19.694	0.041	0.041	0.000	0.000	0.000	0.000
619	A	621	HIS	0	-0.038	-0.018	20.367	-0.004	-0.004	0.000	0.000	0.000	0.000
620	A	622	GLU	-1	-0.712	-0.815	22.284	0.000	0.000	0.000	0.000	0.000	0.000
621	A	623	ALA	0	0.037	0.018	25.315	0.008	0.008	0.000	0.000	0.000	0.000
622	A	624	GLY	0	0.018	0.018	24.415	-0.022	-0.022	0.000	0.000	0.000	0.000
623	A	625	ASP	-1	-0.867	-0.914	23.623	-0.107	-0.107	0.000	0.000	0.000	0.000
624	A	626	THR	0	-0.053	-0.040	17.419	-0.010	-0.010	0.000	0.000	0.000	0.000
625	A	627	PRO	0	0.016	0.001	16.082	0.026	0.026	0.000	0.000	0.000	0.000
626	A	628	LEU	0	0.037	0.010	15.860	-0.070	-0.070	0.000	0.000	0.000	0.000
627	A	629	GLU	-1	-0.900	-0.946	9.721	-0.226	-0.226	0.000	0.000	0.000	0.000
628	A	630	ALA	0	0.023	0.018	11.250	-0.186	-0.186	0.000	0.000	0.000	0.000
629	A	631	LEU	0	0.020	0.011	13.264	-0.100	-0.100	0.000	0.000	0.000	0.000
630	A	632	ALA	0	-0.020	-0.011	11.525	-0.035	-0.035	0.000	0.000	0.000	0.000
631	A	633	HIS	0	-0.005	0.002	6.723	-0.707	-0.707	0.000	0.000	0.000	0.000
632	A	634	GLN	0	0.031	0.012	10.365	-0.073	-0.073	0.000	0.000	0.000	0.000
633	A	635	ILE	0	0.017	0.012	13.639	-0.016	-0.016	0.000	0.000	0.000	0.000
634	A	636	PHE	0	-0.009	0.011	6.327	0.115	0.115	0.000	0.000	0.000	0.000
635	A	637	HIS	0	0.020	0.004	6.987	0.195	0.195	0.000	0.000	0.000	0.000
636	A	638	LEU	0	0.017	0.014	11.791	-0.019	-0.019	0.000	0.000	0.000	0.000
637	A	639	THR	0	-0.080	-0.055	13.563	0.059	0.059	0.000	0.000	0.000	0.000
638	A	640	ARG	1	0.794	0.891	10.031	0.488	0.488	0.000	0.000	0.000	0.000
639	A	641	LEU	0	-0.025	0.010	13.372	-0.043	-0.043	0.000	0.000	0.000	0.000
640	A	642	TYR	0	-0.004	-0.002	15.308	0.050	0.050	0.000	0.000	0.000	0.000

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