FMO DATABASE

FMODB ID: 2NLNR

Calculation Name: 1NM8-A-Xray372

Preferred Name: Carnitine acetylase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1NM8

Chain ID: A

ChEMBL ID: CHEMBL3184

UniProt ID: P43155

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	591
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13598942.839981
FMO2-HF: Nuclear repulsion	13362572.187589
FMO2-HF: Total energy	-236370.652392
FMO2-MP2: Total energy	-237055.835302

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:9:HIS)

Summations of interaction energy for fragment #1(A:9: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.
-0.37	1.405	-0.021	-0.889	-0.865	0.002

Interaction energy analysis for fragmet #1(A:9:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.024

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	11	THR	0	0.012	0.007	3.860	-0.992	0.783	-0.021	-0.889	-0.865	0.002
4	A	12	ASP	-1	-0.898	-0.937	6.867	1.057	1.057	0.000	0.000	0.000	0.000
5	A	13	PRO	0	-0.031	-0.012	9.328	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	14	LEU	0	0.016	0.013	11.672	-0.135	-0.135	0.000	0.000	0.000	0.000
7	A	15	PRO	0	-0.010	0.005	15.044	0.057	0.057	0.000	0.000	0.000	0.000
8	A	16	ARG	1	0.899	0.929	18.088	-0.486	-0.486	0.000	0.000	0.000	0.000
9	A	17	LEU	0	-0.018	0.001	20.622	-0.032	-0.032	0.000	0.000	0.000	0.000
10	A	18	PRO	0	0.009	0.013	23.865	0.011	0.011	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.011	-0.003	26.308	0.001	0.001	0.000	0.000	0.000	0.000
12	A	20	PRO	0	0.028	0.029	29.948	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	21	PRO	0	-0.002	0.000	32.270	0.004	0.004	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.031	0.003	35.090	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	23	GLN	0	0.062	0.029	38.247	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.035	-0.004	33.796	0.000	0.000	0.000	0.000	0.000	0.000
17	A	25	SER	0	-0.012	-0.028	36.027	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	26	LEU	0	0.010	0.006	38.295	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	27	ASP	-1	-0.798	-0.870	41.805	0.042	0.042	0.000	0.000	0.000	0.000
20	A	28	HIS	0	-0.024	-0.021	36.535	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	29	TYR	0	-0.014	0.001	41.083	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	LEU	0	0.064	0.028	42.742	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	31	LYS	1	0.798	0.878	43.142	-0.044	-0.044	0.000	0.000	0.000	0.000
24	A	32	ALA	0	-0.029	-0.021	42.315	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	33	LEU	0	0.022	0.016	44.470	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	34	GLN	0	-0.039	-0.008	47.635	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	35	PRO	0	-0.027	-0.025	47.192	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	36	ILE	0	-0.084	-0.042	46.636	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.002	0.015	50.555	0.002	0.002	0.000	0.000	0.000	0.000
30	A	38	SER	0	-0.015	-0.041	53.175	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.941	-0.984	55.559	0.030	0.030	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.940	-0.974	56.886	0.037	0.037	0.000	0.000	0.000	0.000
33	A	41	GLU	-1	-0.811	-0.875	54.166	0.048	0.048	0.000	0.000	0.000	0.000
34	A	42	TRP	0	-0.034	-0.024	49.083	0.002	0.002	0.000	0.000	0.000	0.000
35	A	43	ALA	0	-0.027	-0.012	52.714	0.002	0.002	0.000	0.000	0.000	0.000
36	A	44	HIS	0	-0.014	0.001	54.318	0.000	0.000	0.000	0.000	0.000	0.000
37	A	45	THR	0	0.000	-0.026	48.801	0.002	0.002	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.845	0.895	48.958	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.074	-0.031	50.809	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.031	0.019	50.465	0.003	0.003	0.000	0.000	0.000	0.000
41	A	49	VAL	0	-0.042	-0.034	45.596	0.005	0.005	0.000	0.000	0.000	0.000
42	A	50	ASP	-1	-0.850	-0.911	47.122	0.057	0.057	0.000	0.000	0.000	0.000
43	A	51	GLU	-1	-0.885	-0.930	49.288	0.061	0.061	0.000	0.000	0.000	0.000
44	A	52	PHE	0	-0.039	-0.018	41.876	0.006	0.006	0.000	0.000	0.000	0.000
45	A	53	GLN	0	-0.060	-0.055	43.934	0.009	0.009	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.014	0.028	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	55	SER	0	-0.080	-0.056	44.696	0.004	0.004	0.000	0.000	0.000	0.000
48	A	56	GLY	0	-0.027	-0.016	45.423	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	57	GLY	0	0.017	0.019	45.938	0.001	0.001	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.023	-0.030	44.316	0.006	0.006	0.000	0.000	0.000	0.000
51	A	59	GLY	0	0.059	0.026	42.072	0.008	0.008	0.000	0.000	0.000	0.000
52	A	60	GLU	-1	-0.795	-0.889	40.237	0.097	0.097	0.000	0.000	0.000	0.000
53	A	61	ARG	1	0.837	0.910	39.273	-0.120	-0.120	0.000	0.000	0.000	0.000
54	A	62	LEU	0	-0.035	-0.009	38.747	0.011	0.011	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.007	-0.012	33.673	0.008	0.008	0.000	0.000	0.000	0.000
56	A	64	LYN	0	0.008	0.035	33.400	0.021	0.021	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.007	-0.005	34.168	0.015	0.015	0.000	0.000	0.000	0.000
58	A	66	LEU	0	0.012	0.013	32.160	0.019	0.019	0.000	0.000	0.000	0.000
59	A	67	GLU	-1	-0.847	-0.920	30.002	0.177	0.177	0.000	0.000	0.000	0.000
60	A	68	ARG	1	0.789	0.883	29.235	-0.160	-0.160	0.000	0.000	0.000	0.000
61	A	69	ARG	1	0.764	0.859	28.858	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	70	ALA	0	0.018	0.021	26.208	0.030	0.030	0.000	0.000	0.000	0.000
63	A	71	ARG	1	0.883	0.924	24.631	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.919	0.966	24.443	-0.236	-0.236	0.000	0.000	0.000	0.000
65	A	73	THR	0	-0.022	-0.010	24.006	0.017	0.017	0.000	0.000	0.000	0.000
66	A	74	GLU	-1	-0.861	-0.918	17.792	0.692	0.692	0.000	0.000	0.000	0.000
67	A	75	ASN	0	-0.002	-0.033	21.122	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	76	TRP	0	-0.001	0.001	23.682	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	77	LEU	0	0.042	0.032	27.096	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	78	SER	0	-0.049	-0.026	24.677	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	79	GLU	-1	-0.837	-0.918	26.707	0.291	0.291	0.000	0.000	0.000	0.000
72	A	80	TRP	0	-0.001	-0.009	28.674	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	81	TRP	0	0.044	0.038	29.387	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	82	LEU	0	0.040	0.028	27.126	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	83	LYS	1	0.878	0.925	30.526	-0.192	-0.192	0.000	0.000	0.000	0.000
76	A	84	THR	0	-0.052	-0.062	33.466	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	85	ALA	0	0.028	0.033	33.543	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	86	TYR	0	0.024	0.018	30.391	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	87	LEU	0	-0.063	-0.013	31.256	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	88	GLN	0	0.012	-0.015	35.405	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	89	TYR	0	0.023	0.033	37.892	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	90	ARG	1	0.814	0.870	39.725	-0.132	-0.132	0.000	0.000	0.000	0.000
83	A	91	GLN	0	0.054	0.034	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	92	PRO	0	-0.013	-0.006	41.922	0.006	0.006	0.000	0.000	0.000	0.000
85	A	93	VAL	0	0.032	0.007	37.270	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.008	0.005	39.883	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.034	0.032	41.546	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	96	TYR	0	0.011	0.008	41.668	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.013	-0.011	36.045	0.006	0.006	0.000	0.000	0.000	0.000
90	A	98	SER	0	-0.060	-0.047	35.534	0.009	0.009	0.000	0.000	0.000	0.000
91	A	99	PRO	0	0.009	0.009	34.131	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	100	GLY	0	0.001	0.004	35.865	0.006	0.006	0.000	0.000	0.000	0.000
93	A	101	VAL	0	-0.031	-0.024	33.271	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	102	MET	0	0.005	0.018	36.671	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	LEU	0	-0.005	-0.013	34.167	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	104	PRO	0	0.009	-0.003	37.679	0.000	0.000	0.000	0.000	0.000	0.000
97	A	105	LYS	1	0.839	0.932	40.416	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	106	GLN	0	-0.037	-0.027	38.365	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.889	-0.952	42.009	0.003	0.003	0.000	0.000	0.000	0.000
100	A	108	PHE	0	-0.035	0.000	40.764	0.000	0.000	0.000	0.000	0.000	0.000
101	A	109	VAL	0	0.021	0.003	45.172	0.001	0.001	0.000	0.000	0.000	0.000
102	A	110	ASP	-1	-0.856	-0.917	47.386	0.017	0.017	0.000	0.000	0.000	0.000
103	A	111	LEU	0	0.035	0.013	45.470	0.001	0.001	0.000	0.000	0.000	0.000
104	A	112	GLN	0	0.025	0.028	43.464	0.003	0.003	0.000	0.000	0.000	0.000
105	A	113	GLY	0	0.036	-0.002	42.940	0.001	0.001	0.000	0.000	0.000	0.000
106	A	114	GLN	0	-0.011	-0.003	41.565	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.019	-0.026	40.515	0.004	0.004	0.000	0.000	0.000	0.000
108	A	116	ARG	1	0.880	0.949	38.649	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	117	PHE	0	0.039	0.025	36.140	0.002	0.002	0.000	0.000	0.000	0.000
110	A	118	ALA	0	0.017	0.003	35.697	0.003	0.003	0.000	0.000	0.000	0.000
111	A	119	ALA	0	-0.016	-0.012	34.790	0.007	0.007	0.000	0.000	0.000	0.000
112	A	120	LYS	1	0.837	0.922	29.989	0.003	0.003	0.000	0.000	0.000	0.000
113	A	121	LEU	0	0.002	0.007	31.082	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	ILE	0	-0.041	-0.032	30.207	0.007	0.007	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.812	-0.911	28.110	0.063	0.063	0.000	0.000	0.000	0.000
116	A	124	GLY	0	0.037	0.013	26.706	0.003	0.003	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.053	-0.024	25.435	0.003	0.003	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.038	-0.019	24.315	0.020	0.020	0.000	0.000	0.000	0.000
119	A	127	ASP	-1	-0.862	-0.917	22.573	0.033	0.033	0.000	0.000	0.000	0.000
120	A	128	PHE	0	0.014	-0.004	20.664	0.006	0.006	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.804	0.870	19.644	-0.238	-0.238	0.000	0.000	0.000	0.000
122	A	130	VAL	0	0.014	0.020	16.827	0.042	0.042	0.000	0.000	0.000	0.000
123	A	131	MET	0	0.002	0.005	15.229	0.018	0.018	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.052	-0.019	14.752	0.049	0.049	0.000	0.000	0.000	0.000
125	A	133	ASP	-1	-0.844	-0.912	15.649	0.361	0.361	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.060	-0.031	12.331	0.071	0.071	0.000	0.000	0.000	0.000
127	A	135	GLU	-1	-0.839	-0.899	10.659	0.978	0.978	0.000	0.000	0.000	0.000
128	A	136	THR	0	-0.021	-0.006	9.598	0.037	0.037	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.023	-0.001	11.567	-0.115	-0.115	0.000	0.000	0.000	0.000
130	A	138	PRO	0	-0.018	-0.003	12.685	0.005	0.005	0.000	0.000	0.000	0.000
131	A	139	VAL	0	-0.003	-0.013	11.436	0.039	0.039	0.000	0.000	0.000	0.000
132	A	140	GLU	-1	-0.747	-0.832	14.085	0.011	0.011	0.000	0.000	0.000	0.000
133	A	141	TYR	0	-0.008	-0.021	11.743	0.020	0.020	0.000	0.000	0.000	0.000
134	A	142	LEU	0	0.003	0.001	18.462	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.014	-0.010	21.487	0.007	0.007	0.000	0.000	0.000	0.000
136	A	144	GLY	0	-0.003	0.001	19.375	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	LYS	1	0.934	0.969	17.489	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	146	PRO	0	0.056	0.033	13.475	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	147	LEU	0	-0.044	-0.023	15.972	0.030	0.030	0.000	0.000	0.000	0.000
140	A	148	CYM	-1	-0.804	-0.889	16.067	0.408	0.408	0.000	0.000	0.000	0.000
141	A	149	MET	0	-0.001	0.023	14.875	-0.067	-0.067	0.000	0.000	0.000	0.000
142	A	150	ASN	0	-0.013	-0.028	17.265	0.013	0.013	0.000	0.000	0.000	0.000
143	A	151	GLN	0	0.054	0.010	18.025	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	152	TYR	0	0.002	-0.035	18.783	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	153	TYR	0	-0.004	0.014	13.110	-0.018	-0.018	0.000	0.000	0.000	0.000
146	A	154	GLN	0	-0.028	-0.002	19.274	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	ILE	0	-0.007	0.017	22.822	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	156	LEU	0	0.000	0.004	22.553	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	157	SER	0	-0.020	-0.012	23.820	0.027	0.027	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.004	0.007	25.519	0.014	0.014	0.000	0.000	0.000	0.000
151	A	159	CYS	0	-0.102	-0.037	27.430	-0.026	-0.026	0.000	0.000	0.000	0.000
152	A	160	ARG	1	0.815	0.902	30.930	-0.139	-0.139	0.000	0.000	0.000	0.000
153	A	161	VAL	0	0.014	0.006	32.972	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.010	0.013	35.560	0.004	0.004	0.000	0.000	0.000	0.000
155	A	163	GLY	0	0.037	0.012	38.907	0.005	0.005	0.000	0.000	0.000	0.000
156	A	164	PRO	0	-0.044	-0.030	40.179	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	165	LYS	1	0.914	0.955	41.499	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	166	GLN	0	0.044	0.027	34.743	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	167	ASP	-1	-0.739	-0.826	36.074	0.146	0.146	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.037	-0.027	32.155	0.011	0.011	0.000	0.000	0.000	0.000
161	A	169	VAL	0	0.055	0.013	27.988	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	170	SER	0	-0.040	-0.001	28.121	0.018	0.018	0.000	0.000	0.000	0.000
163	A	171	ASN	0	0.034	0.006	21.712	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.028	-0.023	24.728	0.016	0.016	0.000	0.000	0.000	0.000
165	A	173	SER	0	0.051	0.007	20.262	0.023	0.023	0.000	0.000	0.000	0.000
166	A	174	LYS	1	0.835	0.912	14.028	-0.796	-0.796	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.070	-0.039	19.480	0.020	0.020	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.955	0.950	21.656	-0.377	-0.377	0.000	0.000	0.000	0.000
169	A	177	LYS	1	0.945	0.971	22.979	-0.258	-0.258	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.025	0.049	20.888	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.055	-0.031	24.011	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	180	THR	0	0.013	-0.008	26.218	0.007	0.007	0.000	0.000	0.000	0.000
173	A	181	HIS	0	-0.028	-0.010	27.846	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.046	0.038	29.957	0.011	0.011	0.000	0.000	0.000	0.000
175	A	183	THR	0	-0.015	-0.017	31.898	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	VAL	0	0.001	0.008	35.261	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	185	VAL	0	-0.029	-0.016	38.073	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	HIS	1	0.899	0.952	41.315	-0.057	-0.057	0.000	0.000	0.000	0.000
179	A	187	ASN	0	0.001	0.005	44.604	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	TYR	0	-0.057	-0.044	45.680	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.096	-0.038	45.540	0.004	0.004	0.000	0.000	0.000	0.000
182	A	190	PHE	0	0.053	0.019	39.525	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	PHE	0	-0.007	-0.012	39.930	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.765	-0.832	34.941	0.141	0.141	0.000	0.000	0.000	0.000
185	A	193	LEU	0	-0.019	-0.021	34.378	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	194	ASP	-1	-0.849	-0.903	31.446	0.154	0.154	0.000	0.000	0.000	0.000
187	A	195	VAL	0	-0.012	-0.013	28.363	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	196	TYR	0	0.030	0.037	22.470	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	197	HIS	1	0.845	0.934	28.522	-0.088	-0.088	0.000	0.000	0.000	0.000
190	A	198	SER	0	0.000	-0.009	28.477	0.009	0.009	0.000	0.000	0.000	0.000
191	A	199	ASP	-1	-0.869	-0.912	27.316	0.127	0.127	0.000	0.000	0.000	0.000
192	A	200	GLY	0	0.011	0.009	24.213	0.012	0.012	0.000	0.000	0.000	0.000
193	A	201	THR	0	-0.053	-0.047	24.275	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	PRO	0	0.050	0.009	24.640	0.004	0.004	0.000	0.000	0.000	0.000
195	A	203	LEU	0	-0.106	-0.036	27.610	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	204	THR	0	0.038	0.003	29.283	0.003	0.003	0.000	0.000	0.000	0.000
197	A	205	ALA	0	0.021	0.000	31.327	0.003	0.003	0.000	0.000	0.000	0.000
198	A	206	ASP	-1	-0.850	-0.914	33.468	0.033	0.033	0.000	0.000	0.000	0.000
199	A	207	GLN	0	-0.005	-0.010	34.100	0.010	0.010	0.000	0.000	0.000	0.000
200	A	208	ILE	0	-0.005	-0.008	30.858	0.003	0.003	0.000	0.000	0.000	0.000
201	A	209	PHE	0	-0.017	-0.013	35.484	0.002	0.002	0.000	0.000	0.000	0.000
202	A	210	VAL	0	0.034	0.026	38.742	0.001	0.001	0.000	0.000	0.000	0.000
203	A	211	GLN	0	-0.006	-0.002	36.519	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	212	LEU	0	0.018	0.004	37.070	0.003	0.003	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.867	-0.935	40.463	0.035	0.035	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.775	0.891	40.847	-0.064	-0.064	0.000	0.000	0.000	0.000
207	A	215	ILE	0	0.002	0.012	38.844	0.000	0.000	0.000	0.000	0.000	0.000
208	A	216	TRP	0	0.055	0.040	43.325	0.001	0.001	0.000	0.000	0.000	0.000
209	A	217	ASN	0	-0.001	-0.017	45.766	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	218	SER	0	-0.050	-0.022	45.819	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.073	-0.061	45.925	0.003	0.003	0.000	0.000	0.000	0.000
212	A	220	LEU	0	0.039	0.035	48.363	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLN	0	-0.042	-0.014	51.075	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	THR	0	0.070	0.031	51.600	0.002	0.002	0.000	0.000	0.000	0.000
215	A	223	ASN	0	-0.011	-0.001	53.695	0.002	0.002	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.896	0.938	50.617	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	225	GLU	-1	-0.781	-0.878	51.386	0.063	0.063	0.000	0.000	0.000	0.000
218	A	226	PRO	0	0.028	0.039	48.030	0.003	0.003	0.000	0.000	0.000	0.000
219	A	227	VAL	0	-0.003	-0.022	45.174	0.002	0.002	0.000	0.000	0.000	0.000
220	A	228	GLY	0	0.031	0.017	42.805	0.004	0.004	0.000	0.000	0.000	0.000
221	A	229	ILE	0	0.026	0.030	43.098	0.003	0.003	0.000	0.000	0.000	0.000
222	A	230	LEU	0	-0.029	-0.001	44.816	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	THR	0	-0.052	-0.034	39.723	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	SER	0	-0.046	-0.037	41.612	0.002	0.002	0.000	0.000	0.000	0.000
225	A	233	ASN	0	0.014	0.011	43.887	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	234	HIS	0	0.064	0.028	44.424	0.006	0.006	0.000	0.000	0.000	0.000
227	A	235	ARG	1	0.820	0.894	37.942	-0.133	-0.133	0.000	0.000	0.000	0.000
228	A	236	ASN	0	0.000	0.010	43.185	0.007	0.007	0.000	0.000	0.000	0.000
229	A	237	SER	0	0.009	0.007	45.648	0.001	0.001	0.000	0.000	0.000	0.000
230	A	238	TRP	0	-0.025	-0.024	39.648	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	239	ALA	0	0.009	0.013	42.607	0.001	0.001	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.818	0.892	43.754	-0.093	-0.093	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.003	0.001	46.714	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	TYR	0	-0.023	-0.031	37.259	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	243	ASN	0	-0.032	-0.021	44.004	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	244	THR	0	-0.005	-0.025	45.279	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.011	0.007	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	246	ILE	0	-0.023	-0.016	40.891	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	247	LYS	1	0.849	0.937	44.390	-0.092	-0.092	0.000	0.000	0.000	0.000
240	A	248	ASP	-1	-0.778	-0.872	47.522	0.100	0.100	0.000	0.000	0.000	0.000
241	A	249	LYS	1	0.871	0.922	42.259	-0.118	-0.118	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.026	-0.017	43.552	0.005	0.005	0.000	0.000	0.000	0.000
243	A	251	ASN	0	0.042	0.020	43.337	0.002	0.002	0.000	0.000	0.000	0.000
244	A	252	ARG	1	0.885	0.943	40.639	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.839	-0.904	39.112	0.149	0.149	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.008	-0.015	38.451	0.007	0.007	0.000	0.000	0.000	0.000
247	A	255	VAL	0	0.029	0.016	38.405	0.003	0.003	0.000	0.000	0.000	0.000
248	A	256	ARG	1	0.813	0.902	35.452	-0.155	-0.155	0.000	0.000	0.000	0.000
249	A	257	SER	0	-0.014	-0.036	34.069	0.012	0.012	0.000	0.000	0.000	0.000
250	A	258	ILE	0	0.042	0.017	33.726	0.006	0.006	0.000	0.000	0.000	0.000
251	A	259	GLN	0	0.040	0.026	32.917	0.005	0.005	0.000	0.000	0.000	0.000
252	A	260	LYS	1	0.912	0.947	29.722	-0.223	-0.223	0.000	0.000	0.000	0.000
253	A	261	SER	0	-0.029	0.004	28.818	0.015	0.015	0.000	0.000	0.000	0.000
254	A	262	ILE	0	0.030	0.017	25.124	0.008	0.008	0.000	0.000	0.000	0.000
255	A	263	PHE	0	0.044	0.021	27.395	0.004	0.004	0.000	0.000	0.000	0.000
256	A	264	THR	0	-0.042	-0.029	30.153	0.001	0.001	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.007	0.008	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	266	CYS	0	-0.040	-0.019	36.263	0.002	0.002	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.019	0.014	39.745	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	268	ASP	-1	-0.716	-0.829	42.102	0.063	0.063	0.000	0.000	0.000	0.000
261	A	269	ALA	0	0.008	0.013	44.609	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	270	THR	0	-0.029	-0.032	47.807	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	MET	0	-0.029	0.005	48.423	0.003	0.003	0.000	0.000	0.000	0.000
264	A	272	PRO	0	-0.007	-0.017	50.983	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.926	0.957	54.188	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	274	VAL	0	0.048	0.020	52.916	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	SER	0	-0.020	0.000	54.478	0.001	0.001	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.875	-0.952	56.294	0.016	0.016	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.887	-0.934	53.346	0.012	0.012	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.042	-0.014	51.913	0.001	0.001	0.000	0.000	0.000	0.000
271	A	279	TYR	0	-0.031	-0.024	47.930	0.002	0.002	0.000	0.000	0.000	0.000
272	A	280	ARG	1	1.001	0.987	44.278	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	281	SER	0	0.037	0.024	46.336	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	HIS	0	0.028	0.016	47.710	0.006	0.006	0.000	0.000	0.000	0.000
275	A	283	VAL	0	-0.011	0.003	43.539	0.004	0.004	0.000	0.000	0.000	0.000
276	A	284	ALA	0	0.045	0.015	43.075	0.004	0.004	0.000	0.000	0.000	0.000
277	A	285	GLY	0	0.029	0.023	43.496	0.005	0.005	0.000	0.000	0.000	0.000
278	A	286	GLN	0	-0.048	-0.055	43.979	0.002	0.002	0.000	0.000	0.000	0.000
279	A	287	MET	0	-0.088	-0.020	38.232	0.004	0.004	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.029	0.008	40.168	0.006	0.006	0.000	0.000	0.000	0.000
281	A	289	HIS	0	0.052	0.018	41.683	0.007	0.007	0.000	0.000	0.000	0.000
282	A	290	GLY	0	0.019	0.030	44.018	0.002	0.002	0.000	0.000	0.000	0.000
283	A	291	GLY	0	0.001	-0.014	45.359	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	292	GLY	0	0.066	0.020	48.809	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	293	SER	0	-0.036	-0.033	50.011	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.880	0.950	51.407	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	295	LEU	0	0.001	0.012	50.243	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	296	ASN	0	0.033	0.020	45.269	0.003	0.003	0.000	0.000	0.000	0.000
289	A	297	SER	0	-0.007	-0.008	45.161	0.003	0.003	0.000	0.000	0.000	0.000
290	A	298	GLY	0	-0.014	-0.017	45.106	0.004	0.004	0.000	0.000	0.000	0.000
291	A	299	ASN	0	-0.082	-0.045	43.177	0.004	0.004	0.000	0.000	0.000	0.000
292	A	300	ARG	1	0.841	0.889	40.300	-0.072	-0.072	0.000	0.000	0.000	0.000
293	A	301	TRP	0	0.012	-0.017	36.629	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	302	PHE	0	0.048	0.014	37.051	0.007	0.007	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.770	-0.846	35.454	0.142	0.142	0.000	0.000	0.000	0.000
296	A	304	LYS	1	0.766	0.855	30.373	-0.164	-0.164	0.000	0.000	0.000	0.000
297	A	305	THR	0	-0.017	-0.026	27.402	-0.014	-0.014	0.000	0.000	0.000	0.000
298	A	306	LEU	0	0.035	0.024	27.584	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	307	GLN	0	-0.007	-0.004	31.025	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	308	PHE	0	0.084	0.033	29.243	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	309	ILE	0	-0.042	-0.022	34.964	0.002	0.002	0.000	0.000	0.000	0.000
302	A	310	VAL	0	0.010	-0.010	37.902	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	311	ALA	0	0.019	0.019	40.655	0.001	0.001	0.000	0.000	0.000	0.000
304	A	312	GLU	-1	-0.823	-0.916	44.490	0.036	0.036	0.000	0.000	0.000	0.000
305	A	313	ASP	-1	-0.798	-0.854	46.897	0.027	0.027	0.000	0.000	0.000	0.000
306	A	314	GLY	0	0.045	0.024	43.913	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	315	SER	0	-0.049	-0.038	42.852	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	316	CYS	0	-0.066	-0.036	38.381	0.004	0.004	0.000	0.000	0.000	0.000
309	A	317	GLY	0	0.048	0.010	36.703	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	318	LEU	0	-0.068	-0.028	30.993	0.004	0.004	0.000	0.000	0.000	0.000
311	A	319	VAL	0	0.016	0.011	35.183	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	320	TYR	0	-0.040	-0.036	29.676	0.000	0.000	0.000	0.000	0.000	0.000
313	A	321	GLU	-1	-0.816	-0.876	31.768	0.157	0.157	0.000	0.000	0.000	0.000
314	A	322	HIS	0	0.002	-0.002	30.554	0.005	0.005	0.000	0.000	0.000	0.000
315	A	323	ALA	0	0.031	0.007	30.156	0.009	0.009	0.000	0.000	0.000	0.000
316	A	324	ALA	0	-0.045	-0.004	25.890	0.018	0.018	0.000	0.000	0.000	0.000
317	A	325	ALA	0	0.002	-0.003	25.183	0.020	0.020	0.000	0.000	0.000	0.000
318	A	326	GLU	-1	-0.780	-0.864	26.470	0.142	0.142	0.000	0.000	0.000	0.000
319	A	327	GLY	0	0.072	0.027	28.062	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	328	PRO	0	0.025	-0.005	26.670	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	329	PRO	0	0.001	0.004	23.489	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	330	ILE	0	0.026	0.021	25.149	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	331	VAL	0	0.016	0.007	27.811	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	332	THR	0	-0.010	0.006	22.212	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	333	LEU	0	-0.020	-0.001	23.787	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	334	LEU	0	0.007	0.000	25.445	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.714	-0.841	27.003	-0.006	-0.006	0.000	0.000	0.000	0.000
328	A	336	TYR	0	-0.085	-0.045	20.675	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	337	VAL	0	0.002	0.002	25.417	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	338	ILE	0	0.026	0.000	27.833	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	339	GLU	-1	-0.858	-0.918	25.699	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	340	TYR	0	0.000	0.012	25.238	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	341	THR	0	-0.088	-0.059	28.108	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	342	LYS	1	0.937	0.980	31.378	0.015	0.015	0.000	0.000	0.000	0.000
335	A	343	LYS	1	0.874	0.955	24.541	0.047	0.047	0.000	0.000	0.000	0.000
336	A	344	PRO	0	0.026	0.009	30.186	0.010	0.010	0.000	0.000	0.000	0.000
337	A	345	GLU	-1	-0.796	-0.901	30.026	0.012	0.012	0.000	0.000	0.000	0.000
338	A	346	LEU	0	-0.026	-0.009	26.235	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	347	VAL	0	-0.006	-0.005	27.188	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	348	ARG	1	0.827	0.916	30.054	0.000	0.000	0.000	0.000	0.000	0.000
341	A	349	SER	0	0.036	0.017	30.467	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	350	PRO	0	0.012	0.003	31.510	-0.005	-0.005	0.000	0.000	0.000	0.000
343	A	351	MET	0	-0.008	-0.009	34.475	0.005	0.005	0.000	0.000	0.000	0.000
344	A	352	VAL	0	0.016	0.008	35.373	0.000	0.000	0.000	0.000	0.000	0.000
345	A	353	PRO	0	-0.013	-0.004	38.561	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	354	LEU	0	0.037	0.020	35.955	0.006	0.006	0.000	0.000	0.000	0.000
347	A	355	PRO	0	0.028	0.010	37.060	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	356	MET	0	0.017	0.011	40.126	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	357	PRO	0	-0.001	0.003	39.177	0.006	0.006	0.000	0.000	0.000	0.000
350	A	358	LYS	1	0.839	0.921	37.535	-0.134	-0.134	0.000	0.000	0.000	0.000
351	A	359	LYS	1	0.852	0.912	40.673	-0.064	-0.064	0.000	0.000	0.000	0.000
352	A	360	LEU	0	-0.060	-0.021	37.798	0.001	0.001	0.000	0.000	0.000	0.000
353	A	361	ARG	1	0.875	0.930	42.459	-0.087	-0.087	0.000	0.000	0.000	0.000
354	A	362	PHE	0	0.059	0.029	41.973	0.006	0.006	0.000	0.000	0.000	0.000
355	A	363	ASN	0	-0.063	-0.036	47.331	-0.008	-0.008	0.000	0.000	0.000	0.000
356	A	364	ILE	0	0.016	0.007	49.520	0.003	0.003	0.000	0.000	0.000	0.000
357	A	365	THR	0	0.076	0.037	52.403	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	366	PRO	0	0.089	0.024	54.626	0.000	0.000	0.000	0.000	0.000	0.000
359	A	367	GLU	-1	-0.800	-0.863	53.079	0.088	0.088	0.000	0.000	0.000	0.000
360	A	368	ILE	0	0.016	0.016	49.270	0.000	0.000	0.000	0.000	0.000	0.000
361	A	369	LYS	1	0.836	0.895	51.780	-0.061	-0.061	0.000	0.000	0.000	0.000
362	A	370	SER	0	0.003	-0.017	54.342	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	371	ASP	-1	-0.788	-0.884	50.066	0.086	0.086	0.000	0.000	0.000	0.000
364	A	372	ILE	0	0.026	0.014	49.215	0.001	0.001	0.000	0.000	0.000	0.000
365	A	373	GLU	-1	-0.825	-0.887	51.346	0.060	0.060	0.000	0.000	0.000	0.000
366	A	374	LYS	1	0.877	0.929	52.524	-0.078	-0.078	0.000	0.000	0.000	0.000
367	A	375	ALA	0	-0.020	-0.002	48.175	0.000	0.000	0.000	0.000	0.000	0.000
368	A	376	LYS	1	0.832	0.912	50.124	-0.064	-0.064	0.000	0.000	0.000	0.000
369	A	377	GLN	0	0.000	0.016	51.884	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	378	ASN	0	0.002	0.001	48.887	0.002	0.002	0.000	0.000	0.000	0.000
371	A	379	LEU	0	0.077	0.018	46.159	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	380	SER	0	-0.039	-0.033	49.541	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	381	ILE	0	0.012	0.007	52.694	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	382	MET	0	-0.036	-0.006	45.578	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	383	ILE	0	-0.032	-0.009	47.840	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	384	GLN	0	-0.040	-0.032	50.319	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	385	ASP	-1	-0.787	-0.860	51.934	0.050	0.050	0.000	0.000	0.000	0.000
378	A	386	LEU	0	-0.047	-0.005	46.250	0.000	0.000	0.000	0.000	0.000	0.000
379	A	387	ASP	-1	-0.791	-0.869	50.318	0.034	0.034	0.000	0.000	0.000	0.000
380	A	388	ILE	0	-0.021	-0.032	43.733	0.003	0.003	0.000	0.000	0.000	0.000
381	A	389	THR	0	0.007	0.000	47.238	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	390	VAL	0	-0.006	-0.006	43.437	0.002	0.002	0.000	0.000	0.000	0.000
383	A	391	MET	0	-0.019	0.016	44.983	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	392	VAL	0	-0.018	-0.014	43.059	0.000	0.000	0.000	0.000	0.000	0.000
385	A	393	PHE	0	0.038	0.025	43.947	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	394	HIS	0	0.031	-0.002	44.060	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	395	HIS	0	-0.066	-0.033	45.780	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	396	PHE	0	-0.010	-0.014	42.676	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	397	GLY	0	-0.011	0.004	39.635	0.005	0.005	0.000	0.000	0.000	0.000
390	A	398	LYS	1	0.809	0.892	31.967	0.030	0.030	0.000	0.000	0.000	0.000
391	A	399	ASP	-1	-0.791	-0.893	37.459	-0.034	-0.034	0.000	0.000	0.000	0.000
392	A	400	PHE	0	0.029	0.023	39.280	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	401	PRO	0	0.031	0.031	38.788	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	402	LYS	1	0.837	0.895	32.660	0.055	0.055	0.000	0.000	0.000	0.000
395	A	403	SER	0	-0.106	-0.055	37.897	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	404	GLU	-1	-0.778	-0.890	40.925	-0.032	-0.032	0.000	0.000	0.000	0.000
397	A	405	LYS	1	0.882	0.945	38.228	0.060	0.060	0.000	0.000	0.000	0.000
398	A	406	LEU	0	-0.004	0.006	38.921	0.003	0.003	0.000	0.000	0.000	0.000
399	A	407	SER	0	-0.021	-0.015	34.839	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	408	PRO	0	0.055	0.016	34.731	0.004	0.004	0.000	0.000	0.000	0.000
401	A	409	ASP	-1	-0.766	-0.836	34.772	0.029	0.029	0.000	0.000	0.000	0.000
402	A	410	ALA	0	0.016	0.015	36.848	0.004	0.004	0.000	0.000	0.000	0.000
403	A	411	PHE	0	0.002	0.004	38.889	0.002	0.002	0.000	0.000	0.000	0.000
404	A	412	ILE	0	0.027	0.010	38.322	0.002	0.002	0.000	0.000	0.000	0.000
405	A	413	GLN	0	-0.012	0.003	38.535	0.003	0.003	0.000	0.000	0.000	0.000
406	A	414	MET	0	-0.032	-0.012	41.800	0.002	0.002	0.000	0.000	0.000	0.000
407	A	415	ALA	0	0.042	0.015	44.597	0.000	0.000	0.000	0.000	0.000	0.000
408	A	416	LEU	0	-0.007	-0.007	43.269	0.001	0.001	0.000	0.000	0.000	0.000
409	A	417	GLN	0	-0.027	-0.017	45.023	0.001	0.001	0.000	0.000	0.000	0.000
410	A	418	LEU	0	0.018	0.007	47.649	0.001	0.001	0.000	0.000	0.000	0.000
411	A	419	ALA	0	-0.023	-0.010	49.179	0.000	0.000	0.000	0.000	0.000	0.000
412	A	420	TYR	0	0.047	0.019	49.379	0.000	0.000	0.000	0.000	0.000	0.000
413	A	421	TYR	0	-0.010	-0.009	51.351	0.000	0.000	0.000	0.000	0.000	0.000
414	A	422	ARG	1	0.691	0.789	53.562	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	423	ILE	0	-0.080	-0.025	53.027	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	424	TYR	0	-0.033	-0.036	52.714	0.001	0.001	0.000	0.000	0.000	0.000
417	A	425	GLY	0	0.010	0.021	56.670	0.001	0.001	0.000	0.000	0.000	0.000
418	A	426	GLN	0	-0.066	-0.036	54.377	0.001	0.001	0.000	0.000	0.000	0.000
419	A	427	ALA	0	0.027	0.007	49.444	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	428	CYS	0	0.024	0.014	47.444	0.000	0.000	0.000	0.000	0.000	0.000
421	A	429	ALA	0	0.044	0.036	45.430	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	430	THR	0	-0.031	-0.032	41.937	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	431	TYR	0	-0.029	-0.011	33.807	0.003	0.003	0.000	0.000	0.000	0.000
424	A	432	GLH	0	-0.024	-0.027	35.076	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	433	SER	0	0.018	0.010	31.881	0.000	0.000	0.000	0.000	0.000	0.000
426	A	434	ALA	0	-0.015	0.011	30.628	-0.008	-0.008	0.000	0.000	0.000	0.000
427	A	435	SER	0	0.015	-0.011	24.917	0.020	0.020	0.000	0.000	0.000	0.000
428	A	436	LEU	0	0.012	0.003	25.372	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	437	ARG	1	0.778	0.857	20.045	-0.107	-0.107	0.000	0.000	0.000	0.000
430	A	438	MET	0	0.002	0.016	19.881	0.009	0.009	0.000	0.000	0.000	0.000
431	A	439	PHE	0	-0.050	-0.014	19.455	0.008	0.008	0.000	0.000	0.000	0.000
432	A	440	HIS	0	0.006	-0.014	16.086	-0.044	-0.044	0.000	0.000	0.000	0.000
433	A	441	LEU	0	0.003	-0.006	18.595	-0.036	-0.036	0.000	0.000	0.000	0.000
434	A	442	GLY	0	0.001	0.024	20.837	-0.029	-0.029	0.000	0.000	0.000	0.000
435	A	443	ARG	1	0.727	0.813	22.993	-0.210	-0.210	0.000	0.000	0.000	0.000
436	A	444	THR	0	0.005	0.004	26.181	-0.011	-0.011	0.000	0.000	0.000	0.000
437	A	445	ASP	-1	-0.818	-0.928	29.291	0.133	0.133	0.000	0.000	0.000	0.000
438	A	446	THR	0	-0.017	-0.010	31.949	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	447	ILE	0	-0.063	-0.014	32.785	0.000	0.000	0.000	0.000	0.000	0.000
440	A	448	ARG	1	0.770	0.831	36.586	-0.073	-0.073	0.000	0.000	0.000	0.000
441	A	449	SER	0	0.014	-0.018	40.402	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	450	ALA	0	0.001	0.045	42.047	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	451	SER	0	0.008	-0.016	43.596	0.002	0.002	0.000	0.000	0.000	0.000
444	A	452	MET	0	0.074	0.037	45.657	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	453	ASP	-1	-0.808	-0.876	45.713	0.009	0.009	0.000	0.000	0.000	0.000
446	A	454	SER	0	-0.008	-0.015	45.365	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	455	LEU	0	-0.004	0.009	47.414	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	456	THR	0	-0.022	-0.029	50.610	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	457	PHE	0	-0.015	-0.019	48.142	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	458	VAL	0	-0.025	-0.012	49.717	-0.001	-0.001	0.000	0.000	0.000	0.000
451	A	459	LYS	1	0.912	0.974	52.372	-0.021	-0.021	0.000	0.000	0.000	0.000
452	A	460	ALA	0	0.016	0.013	54.165	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	461	MET	0	-0.035	-0.012	52.331	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	462	ASP	-1	-0.792	-0.874	54.973	0.005	0.005	0.000	0.000	0.000	0.000
455	A	463	ASP	-1	-0.785	-0.849	58.235	0.004	0.004	0.000	0.000	0.000	0.000
456	A	464	SER	0	-0.025	-0.027	60.616	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	465	SER	0	-0.139	-0.084	62.798	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	466	VAL	0	-0.020	-0.004	56.983	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	467	THR	0	0.013	0.003	58.701	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	468	GLU	-1	-0.770	-0.894	56.504	-0.006	-0.006	0.000	0.000	0.000	0.000
461	A	469	HIS	0	-0.025	-0.009	52.870	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	470	GLN	0	0.028	0.009	53.409	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	471	LYS	1	0.810	0.908	53.226	0.003	0.003	0.000	0.000	0.000	0.000
464	A	472	VAL	0	0.010	0.002	49.292	0.001	0.001	0.000	0.000	0.000	0.000
465	A	473	GLU	-1	-0.936	-0.959	48.934	-0.011	-0.011	0.000	0.000	0.000	0.000
466	A	474	LEU	0	0.001	-0.009	48.391	0.001	0.001	0.000	0.000	0.000	0.000
467	A	475	LEU	0	0.015	0.024	45.703	0.002	0.002	0.000	0.000	0.000	0.000
468	A	476	ARG	1	0.807	0.887	41.950	0.028	0.028	0.000	0.000	0.000	0.000
469	A	477	LYS	1	0.827	0.907	43.557	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	478	ALA	0	0.025	0.014	43.593	0.002	0.002	0.000	0.000	0.000	0.000
471	A	479	VAL	0	-0.001	-0.004	40.331	0.003	0.003	0.000	0.000	0.000	0.000
472	A	480	GLN	0	-0.016	-0.026	39.266	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	481	ALA	0	0.010	0.009	38.784	0.001	0.001	0.000	0.000	0.000	0.000
474	A	482	HIS	0	0.038	0.012	37.338	0.003	0.003	0.000	0.000	0.000	0.000
475	A	483	ARG	1	0.803	0.870	29.910	0.024	0.024	0.000	0.000	0.000	0.000
476	A	484	GLY	0	0.009	0.006	34.581	0.003	0.003	0.000	0.000	0.000	0.000
477	A	485	TYR	0	0.007	-0.001	35.390	0.007	0.007	0.000	0.000	0.000	0.000
478	A	486	THR	0	-0.004	-0.015	31.697	0.009	0.009	0.000	0.000	0.000	0.000
479	A	487	ASP	-1	-0.836	-0.894	30.012	0.003	0.003	0.000	0.000	0.000	0.000
480	A	488	ARG	1	0.810	0.913	29.216	-0.045	-0.045	0.000	0.000	0.000	0.000
481	A	489	ALA	0	0.032	0.019	30.285	0.012	0.012	0.000	0.000	0.000	0.000
482	A	490	ILE	0	-0.027	-0.016	25.658	0.014	0.014	0.000	0.000	0.000	0.000
483	A	491	ARG	1	0.860	0.938	25.734	-0.009	-0.009	0.000	0.000	0.000	0.000
484	A	492	GLY	0	0.020	0.010	26.821	0.012	0.012	0.000	0.000	0.000	0.000
485	A	493	GLU	-1	-0.896	-0.950	28.472	0.061	0.061	0.000	0.000	0.000	0.000
486	A	494	ALA	0	-0.022	-0.001	31.649	-0.011	-0.011	0.000	0.000	0.000	0.000
487	A	495	PHE	0	0.085	0.029	33.911	0.007	0.007	0.000	0.000	0.000	0.000
488	A	496	ASP	-1	-0.767	-0.847	36.290	0.092	0.092	0.000	0.000	0.000	0.000
489	A	497	ARG	1	0.896	0.958	30.238	-0.157	-0.157	0.000	0.000	0.000	0.000
490	A	498	HIS	0	0.013	0.028	33.122	0.004	0.004	0.000	0.000	0.000	0.000
491	A	499	LEU	0	0.042	0.019	34.683	0.004	0.004	0.000	0.000	0.000	0.000
492	A	500	LEU	0	0.005	0.010	34.930	0.002	0.002	0.000	0.000	0.000	0.000
493	A	501	GLY	0	0.017	-0.008	34.487	0.005	0.005	0.000	0.000	0.000	0.000
494	A	502	LEU	0	-0.005	-0.002	35.250	0.004	0.004	0.000	0.000	0.000	0.000
495	A	503	LYS	1	0.937	0.984	38.190	-0.110	-0.110	0.000	0.000	0.000	0.000
496	A	504	LEU	0	-0.046	-0.022	35.372	0.000	0.000	0.000	0.000	0.000	0.000
497	A	505	GLN	0	-0.053	-0.049	34.587	0.012	0.012	0.000	0.000	0.000	0.000
498	A	506	ALA	0	0.015	0.003	37.589	0.000	0.000	0.000	0.000	0.000	0.000
499	A	507	ILE	0	-0.025	-0.003	40.205	-0.003	-0.003	0.000	0.000	0.000	0.000
500	A	508	GLU	-1	-0.866	-0.906	34.607	0.218	0.218	0.000	0.000	0.000	0.000
501	A	509	ASP	-1	-0.801	-0.884	38.604	0.160	0.160	0.000	0.000	0.000	0.000
502	A	510	LEU	0	-0.051	-0.017	41.078	-0.007	-0.007	0.000	0.000	0.000	0.000
503	A	511	VAL	0	-0.026	-0.006	43.765	-0.007	-0.007	0.000	0.000	0.000	0.000
504	A	512	SER	0	0.025	0.015	45.754	0.002	0.002	0.000	0.000	0.000	0.000
505	A	513	THR	0	-0.045	-0.039	45.451	0.004	0.004	0.000	0.000	0.000	0.000
506	A	514	PRO	0	0.019	0.009	43.779	-0.004	-0.004	0.000	0.000	0.000	0.000
507	A	515	ASP	-1	-0.797	-0.898	46.979	0.078	0.078	0.000	0.000	0.000	0.000
508	A	516	ILE	0	0.025	0.019	43.547	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	517	PHE	0	-0.056	-0.055	41.324	0.002	0.002	0.000	0.000	0.000	0.000
510	A	518	MET	0	-0.105	-0.057	46.272	0.004	0.004	0.000	0.000	0.000	0.000
511	A	519	ASP	-1	-0.769	-0.858	49.858	0.058	0.058	0.000	0.000	0.000	0.000
512	A	520	THR	0	0.026	0.014	50.420	0.003	0.003	0.000	0.000	0.000	0.000
513	A	521	SER	0	0.040	0.007	49.542	0.000	0.000	0.000	0.000	0.000	0.000
514	A	522	TYR	0	-0.014	-0.001	41.043	0.004	0.004	0.000	0.000	0.000	0.000
515	A	523	ALA	0	-0.018	-0.014	46.528	0.002	0.002	0.000	0.000	0.000	0.000
516	A	524	ILE	0	0.032	0.015	48.090	0.001	0.001	0.000	0.000	0.000	0.000
517	A	525	ALA	0	-0.029	-0.007	44.464	0.000	0.000	0.000	0.000	0.000	0.000
518	A	526	MET	0	-0.039	-0.011	39.835	0.002	0.002	0.000	0.000	0.000	0.000
519	A	527	HIS	0	-0.044	-0.013	44.260	0.006	0.006	0.000	0.000	0.000	0.000
520	A	528	PHE	0	-0.048	-0.046	40.237	-0.004	-0.004	0.000	0.000	0.000	0.000
521	A	529	HIS	0	0.027	0.006	44.926	0.000	0.000	0.000	0.000	0.000	0.000
522	A	530	LEU	0	-0.020	0.007	44.364	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	531	SER	0	0.010	0.013	39.952	0.003	0.003	0.000	0.000	0.000	0.000
524	A	532	THR	0	-0.009	-0.028	39.139	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	533	SER	0	-0.008	-0.020	33.342	0.007	0.007	0.000	0.000	0.000	0.000
526	A	534	GLN	0	0.038	0.041	32.403	-0.011	-0.011	0.000	0.000	0.000	0.000
527	A	535	VAL	0	-0.028	-0.038	31.151	0.007	0.007	0.000	0.000	0.000	0.000
528	A	536	PRO	0	-0.023	-0.015	29.796	-0.004	-0.004	0.000	0.000	0.000	0.000
529	A	537	ALA	0	-0.025	-0.003	29.627	0.007	0.007	0.000	0.000	0.000	0.000
530	A	538	LYS	1	0.839	0.899	23.900	0.045	0.045	0.000	0.000	0.000	0.000
531	A	539	THR	0	-0.058	-0.056	30.631	-0.006	-0.006	0.000	0.000	0.000	0.000
532	A	540	ASP	-1	-0.828	-0.883	33.270	0.002	0.002	0.000	0.000	0.000	0.000
533	A	541	CYS	0	-0.070	-0.032	33.974	0.005	0.005	0.000	0.000	0.000	0.000
534	A	542	VAL	0	0.033	0.009	36.769	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	543	MET	0	-0.018	0.018	31.596	0.006	0.006	0.000	0.000	0.000	0.000
536	A	544	PHE	0	0.030	0.000	36.878	-0.004	-0.004	0.000	0.000	0.000	0.000
537	A	545	PHE	0	0.006	-0.007	36.738	0.007	0.007	0.000	0.000	0.000	0.000
538	A	546	GLY	0	0.045	0.037	40.427	-0.006	-0.006	0.000	0.000	0.000	0.000
539	A	547	PRO	0	-0.027	0.016	42.556	0.004	0.004	0.000	0.000	0.000	0.000
540	A	548	VAL	0	-0.019	-0.009	40.552	0.003	0.003	0.000	0.000	0.000	0.000
541	A	549	VAL	0	0.005	0.023	43.866	0.004	0.004	0.000	0.000	0.000	0.000
542	A	550	PRO	0	-0.029	-0.024	47.556	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	551	ASP	-1	-0.758	-0.885	50.717	0.052	0.052	0.000	0.000	0.000	0.000
544	A	552	GLY	0	0.033	0.010	48.442	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	553	TYR	0	-0.051	-0.048	46.678	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	554	GLY	0	-0.012	0.008	42.825	0.004	0.004	0.000	0.000	0.000	0.000
547	A	555	VAL	0	-0.031	-0.021	41.727	-0.004	-0.004	0.000	0.000	0.000	0.000
548	A	556	CYS	0	-0.101	-0.040	36.356	0.004	0.004	0.000	0.000	0.000	0.000
549	A	557	TYR	0	0.018	-0.024	36.938	-0.003	-0.003	0.000	0.000	0.000	0.000
550	A	558	ASN	0	0.020	0.013	34.116	-0.001	-0.001	0.000	0.000	0.000	0.000
551	A	559	PRO	0	0.021	0.003	34.282	-0.004	-0.004	0.000	0.000	0.000	0.000
552	A	560	MET	0	0.011	0.048	34.555	-0.005	-0.005	0.000	0.000	0.000	0.000
553	A	561	GLU	-1	-0.844	-0.931	34.149	-0.053	-0.053	0.000	0.000	0.000	0.000
554	A	562	ALA	0	0.021	0.002	36.578	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	563	HIS	0	-0.029	-0.005	39.128	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	564	ILE	0	-0.040	-0.019	39.055	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	565	ASN	0	-0.037	-0.017	38.015	0.000	0.000	0.000	0.000	0.000	0.000
558	A	566	PHE	0	0.049	0.009	39.592	0.004	0.004	0.000	0.000	0.000	0.000
559	A	567	SER	0	-0.070	-0.041	41.503	0.001	0.001	0.000	0.000	0.000	0.000
560	A	568	LEU	0	0.008	0.003	42.810	0.001	0.001	0.000	0.000	0.000	0.000
561	A	569	SER	0	-0.029	-0.038	43.918	-0.001	-0.001	0.000	0.000	0.000	0.000
562	A	570	ALA	0	0.034	0.007	46.747	0.000	0.000	0.000	0.000	0.000	0.000
563	A	571	TYR	0	-0.037	-0.039	45.706	0.004	0.004	0.000	0.000	0.000	0.000
564	A	572	ASN	0	-0.035	-0.024	51.850	-0.003	-0.003	0.000	0.000	0.000	0.000
565	A	573	SER	0	-0.103	-0.069	53.706	-0.002	-0.002	0.000	0.000	0.000	0.000
566	A	574	CYS	0	-0.095	-0.011	54.166	0.000	0.000	0.000	0.000	0.000	0.000
567	A	575	ALA	0	0.054	0.025	56.015	-0.001	-0.001	0.000	0.000	0.000	0.000
568	A	576	GLU	-1	-0.873	-0.925	56.729	0.037	0.037	0.000	0.000	0.000	0.000
569	A	577	THR	0	-0.060	-0.020	52.242	-0.001	-0.001	0.000	0.000	0.000	0.000
570	A	578	ASN	0	0.029	-0.008	53.459	-0.003	-0.003	0.000	0.000	0.000	0.000
571	A	579	ALA	0	-0.021	-0.003	48.888	-0.002	-0.002	0.000	0.000	0.000	0.000
572	A	580	ALA	0	-0.004	-0.008	50.419	-0.002	-0.002	0.000	0.000	0.000	0.000
573	A	581	ARG	1	0.944	0.973	52.569	-0.025	-0.025	0.000	0.000	0.000	0.000
574	A	582	LEU	0	0.024	0.014	47.750	-0.002	-0.002	0.000	0.000	0.000	0.000
575	A	583	ALA	0	-0.005	-0.005	48.750	-0.002	-0.002	0.000	0.000	0.000	0.000
576	A	584	HIS	0	0.048	0.022	49.748	-0.002	-0.002	0.000	0.000	0.000	0.000
577	A	585	TYR	0	-0.010	-0.010	52.804	-0.002	-0.002	0.000	0.000	0.000	0.000
578	A	586	LEU	0	0.005	0.007	44.645	-0.002	-0.002	0.000	0.000	0.000	0.000
579	A	587	GLU	-1	-0.880	-0.932	48.553	0.002	0.002	0.000	0.000	0.000	0.000
580	A	588	LYS	1	0.876	0.903	49.743	-0.005	-0.005	0.000	0.000	0.000	0.000
581	A	589	ALA	0	-0.020	0.006	49.178	-0.002	-0.002	0.000	0.000	0.000	0.000
582	A	590	LEU	0	-0.007	-0.009	43.946	-0.002	-0.002	0.000	0.000	0.000	0.000
583	A	591	LEU	0	-0.025	-0.016	47.718	-0.004	-0.004	0.000	0.000	0.000	0.000
584	A	592	ASP	-1	-0.748	-0.838	50.470	-0.002	-0.002	0.000	0.000	0.000	0.000
585	A	593	MET	0	-0.024	-0.002	45.485	-0.001	-0.001	0.000	0.000	0.000	0.000
586	A	594	ARG	1	0.889	0.953	46.818	0.016	0.016	0.000	0.000	0.000	0.000
587	A	595	ALA	0	-0.034	-0.021	48.852	-0.003	-0.003	0.000	0.000	0.000	0.000
588	A	596	LEU	0	0.001	0.007	51.616	-0.001	-0.001	0.000	0.000	0.000	0.000
589	A	597	LEU	0	-0.037	-0.012	45.721	-0.001	-0.001	0.000	0.000	0.000	0.000
590	A	598	GLN	0	-0.059	-0.026	48.654	-0.001	-0.001	0.000	0.000	0.000	0.000
591	A	599	SER	0	-0.074	-0.030	50.860	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:HIS)