FMO DATABASE

FMODB ID: 6YL8Z

Calculation Name: 2JJF-A-Xray372

Preferred Name: Probable L-lysine-epsilon aminotransferase

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 2JJF

Chain ID: A

ChEMBL ID: CHEMBL2259247

UniProt ID: P9WQ77

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptHSide
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	435
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7661698.68842
FMO2-HF: Nuclear repulsion	7494268.626066
FMO2-HF: Total energy	-167430.062354
FMO2-MP2: Total energy	-167917.653061

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:15:THR)

Summations of interaction energy for fragment #1(A:15:THR)

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.
-10.106	-3.801	0.57	-2.686	-4.187	0.013

Interaction energy analysis for fragmet #1(A:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.004

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	17	PRO	0	0.068	0.011	3.562	-1.756	1.123	-0.020	-1.440	-1.418	0.007
4	A	18	ASP	-1	-0.839	-0.902	5.823	0.185	0.185	0.000	0.000	0.000	0.000
5	A	19	ARG	1	0.855	0.909	2.881	-7.859	-6.367	0.179	-0.581	-1.090	0.000
6	A	20	VAL	0	-0.023	0.000	3.377	0.680	1.303	0.015	-0.143	-0.495	0.000
7	A	21	HIS	0	0.035	0.008	4.195	0.733	0.834	-0.001	-0.007	-0.092	0.000
8	A	22	GLU	-1	-0.794	-0.860	6.446	4.171	4.171	0.000	0.000	0.000	0.000
9	A	23	VAL	0	-0.034	-0.027	2.820	-1.463	-0.253	0.397	-0.515	-1.092	0.006
10	A	24	LEU	0	0.017	0.000	5.899	-0.451	-0.451	0.000	0.000	0.000	0.000
11	A	25	GLY	0	0.048	0.026	8.249	-0.097	-0.097	0.000	0.000	0.000	0.000
12	A	26	ARG	1	0.777	0.889	7.138	-3.111	-3.111	0.000	0.000	0.000	0.000
13	A	27	SER	0	-0.065	-0.032	10.747	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	28	MET	0	-0.044	-0.014	11.324	-0.157	-0.157	0.000	0.000	0.000	0.000
15	A	29	LEU	0	-0.009	0.002	13.712	0.070	0.070	0.000	0.000	0.000	0.000
16	A	30	VAL	0	-0.025	-0.016	10.711	-0.064	-0.064	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.926	-0.963	13.778	-0.084	-0.084	0.000	0.000	0.000	0.000
18	A	32	GLY	0	-0.026	0.000	14.869	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.024	-0.020	15.389	0.029	0.029	0.000	0.000	0.000	0.000
20	A	34	ASP	-1	-0.827	-0.917	13.581	-0.268	-0.268	0.000	0.000	0.000	0.000
21	A	35	ILE	0	-0.081	-0.023	12.691	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	36	VAL	0	0.003	0.006	6.967	-0.096	-0.096	0.000	0.000	0.000	0.000
23	A	37	LEU	0	-0.014	0.000	10.085	0.047	0.047	0.000	0.000	0.000	0.000
24	A	38	ASP	-1	-0.770	-0.857	10.277	-1.724	-1.724	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.015	-0.005	10.122	0.223	0.223	0.000	0.000	0.000	0.000
26	A	40	THR	0	-0.001	0.020	12.929	0.154	0.154	0.000	0.000	0.000	0.000
27	A	41	ARG	1	0.835	0.877	12.644	1.369	1.369	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.032	-0.010	15.417	0.117	0.117	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.028	0.016	17.975	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.004	0.016	21.466	0.029	0.029	0.000	0.000	0.000	0.000
31	A	45	SER	0	-0.004	-0.034	23.599	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	46	TYR	0	-0.014	-0.002	22.026	0.019	0.019	0.000	0.000	0.000	0.000
33	A	47	LEU	0	0.009	0.008	17.240	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.025	-0.022	15.219	0.068	0.068	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.725	-0.845	12.646	-0.976	-0.976	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.044	-0.042	9.653	0.053	0.053	0.000	0.000	0.000	0.000
37	A	51	ILE	0	-0.044	-0.005	8.978	-0.058	-0.058	0.000	0.000	0.000	0.000
38	A	52	THR	0	-0.041	-0.056	11.630	0.112	0.112	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.004	0.012	15.060	0.052	0.052	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.909	0.973	16.826	0.369	0.369	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.890	0.932	18.157	0.547	0.547	0.000	0.000	0.000	0.000
42	A	56	TYR	0	0.007	-0.001	17.503	0.065	0.065	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.001	0.006	21.495	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.792	-0.903	22.147	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.055	-0.016	24.018	0.021	0.021	0.000	0.000	0.000	0.000
46	A	60	PHE	0	0.043	0.004	18.842	0.025	0.025	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.007	-0.021	22.671	0.016	0.016	0.000	0.000	0.000	0.000
48	A	62	PHE	0	-0.009	-0.012	17.080	0.006	0.006	0.000	0.000	0.000	0.000
49	A	63	VAL	0	0.004	0.013	21.044	0.021	0.021	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.008	0.008	24.115	0.023	0.023	0.000	0.000	0.000	0.000
51	A	65	SER	0	-0.062	-0.040	22.395	0.010	0.010	0.000	0.000	0.000	0.000
52	A	66	SER	0	0.017	0.010	22.213	0.000	0.000	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.037	0.012	24.285	0.015	0.015	0.000	0.000	0.000	0.000
54	A	68	LEU	0	0.015	0.005	25.982	0.014	0.014	0.000	0.000	0.000	0.000
55	A	69	GLY	0	0.036	0.031	23.432	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	70	MET	0	-0.048	-0.019	15.769	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	71	ASN	0	-0.068	-0.047	16.876	0.038	0.038	0.000	0.000	0.000	0.000
58	A	72	PRO	0	0.041	0.030	21.032	0.019	0.019	0.000	0.000	0.000	0.000
59	A	73	PRO	0	0.105	0.028	24.840	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.010	0.018	26.703	0.000	0.000	0.000	0.000	0.000	0.000
61	A	75	LEU	0	-0.023	-0.002	23.856	0.008	0.008	0.000	0.000	0.000	0.000
62	A	76	VAL	0	-0.018	-0.018	21.368	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.877	-0.952	23.887	-0.395	-0.395	0.000	0.000	0.000	0.000
64	A	78	ASP	-1	-0.817	-0.870	26.905	-0.259	-0.259	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.859	0.899	25.072	0.364	0.364	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.908	-0.942	27.847	-0.222	-0.222	0.000	0.000	0.000	0.000
67	A	81	PHE	0	0.005	-0.008	23.920	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	82	HIS	0	-0.064	-0.026	22.283	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.008	0.007	24.032	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.754	-0.856	26.114	-0.246	-0.246	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.035	-0.025	20.780	0.003	0.003	0.000	0.000	0.000	0.000
72	A	86	MET	0	0.002	0.003	18.343	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	87	GLN	0	-0.051	-0.035	22.215	0.006	0.006	0.000	0.000	0.000	0.000
74	A	88	ALA	0	-0.054	-0.023	24.309	0.018	0.018	0.000	0.000	0.000	0.000
75	A	89	ALA	0	-0.009	-0.005	18.840	0.007	0.007	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.057	-0.014	18.765	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	91	ASN	0	-0.056	-0.019	20.310	0.037	0.037	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.846	0.907	20.863	0.223	0.223	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.000	-0.003	23.506	0.021	0.021	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.018	-0.021	27.145	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	95	ASN	0	-0.013	-0.015	27.542	0.008	0.008	0.000	0.000	0.000	0.000
82	A	96	SER	0	-0.030	-0.031	31.202	0.001	0.001	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.867	-0.904	32.683	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	98	VAL	0	-0.041	-0.010	32.103	0.005	0.005	0.000	0.000	0.000	0.000
85	A	99	TYR	0	-0.025	-0.001	32.830	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	100	SER	0	0.030	0.006	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.056	0.011	33.902	0.001	0.001	0.000	0.000	0.000	0.000
88	A	102	ALA	0	-0.014	0.001	29.583	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	103	MET	0	0.012	0.011	31.689	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	104	ALA	0	-0.007	-0.001	32.544	0.001	0.001	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.896	0.924	33.057	0.205	0.205	0.000	0.000	0.000	0.000
92	A	106	PHE	0	0.003	-0.002	31.071	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	107	VAL	0	-0.002	0.005	33.189	0.003	0.003	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.923	-0.963	35.974	-0.144	-0.144	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.029	-0.017	34.041	0.003	0.003	0.000	0.000	0.000	0.000
96	A	110	PHE	0	0.018	0.001	32.951	0.000	0.000	0.000	0.000	0.000	0.000
97	A	111	ALA	0	-0.002	-0.009	36.048	0.004	0.004	0.000	0.000	0.000	0.000
98	A	112	ARG	1	0.829	0.914	37.874	0.166	0.166	0.000	0.000	0.000	0.000
99	A	113	VAL	0	-0.037	-0.016	36.036	0.003	0.003	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.043	-0.031	33.775	0.000	0.000	0.000	0.000	0.000	0.000
101	A	115	GLY	0	0.019	0.031	38.442	0.004	0.004	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.810	-0.877	41.190	-0.098	-0.098	0.000	0.000	0.000	0.000
103	A	117	PRO	0	-0.016	-0.012	44.276	0.001	0.001	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.005	0.004	47.384	0.004	0.004	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.089	-0.044	42.707	0.004	0.004	0.000	0.000	0.000	0.000
106	A	120	PRO	0	0.039	0.020	43.121	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	121	HIS	1	0.768	0.869	42.474	0.077	0.077	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.043	0.024	37.255	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	123	PHE	0	-0.021	-0.011	33.659	0.004	0.004	0.000	0.000	0.000	0.000
110	A	124	PHE	0	0.016	0.010	30.888	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.028	-0.015	28.869	0.010	0.010	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.813	-0.887	22.570	-0.259	-0.259	0.000	0.000	0.000	0.000
113	A	127	GLY	0	0.036	0.010	25.170	0.014	0.014	0.000	0.000	0.000	0.000
114	A	128	GLY	0	0.041	0.000	25.985	0.011	0.011	0.000	0.000	0.000	0.000
115	A	129	ALA	0	-0.001	-0.003	27.906	0.010	0.010	0.000	0.000	0.000	0.000
116	A	130	LEU	0	0.069	0.026	27.742	0.011	0.011	0.000	0.000	0.000	0.000
117	A	131	ALA	0	-0.021	0.021	30.440	0.009	0.009	0.000	0.000	0.000	0.000
118	A	132	VAL	0	0.052	0.019	32.384	0.008	0.008	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.791	-0.868	32.762	-0.062	-0.062	0.000	0.000	0.000	0.000
120	A	134	ASN	0	-0.033	-0.028	33.062	0.015	0.015	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.050	0.040	36.384	0.004	0.004	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.015	-0.006	37.190	0.005	0.005	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.879	0.932	35.495	0.077	0.077	0.000	0.000	0.000	0.000
124	A	138	ALA	0	-0.001	0.002	40.429	0.004	0.004	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.036	0.019	42.459	0.003	0.003	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.030	-0.016	40.282	0.003	0.003	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.785	-0.855	44.530	-0.046	-0.046	0.000	0.000	0.000	0.000
128	A	142	TRP	0	-0.015	-0.003	46.312	0.003	0.003	0.000	0.000	0.000	0.000
129	A	143	LYS	1	0.889	0.949	48.222	0.042	0.042	0.000	0.000	0.000	0.000
130	A	144	SER	0	-0.032	-0.011	49.242	0.002	0.002	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.790	0.847	47.107	0.047	0.047	0.000	0.000	0.000	0.000
132	A	146	HIS	0	0.004	0.005	52.244	0.002	0.002	0.000	0.000	0.000	0.000
133	A	147	ASN	0	-0.010	-0.025	53.176	0.001	0.001	0.000	0.000	0.000	0.000
134	A	148	GLN	0	-0.016	0.000	54.516	0.002	0.002	0.000	0.000	0.000	0.000
135	A	149	ALA	0	-0.066	-0.026	56.545	0.002	0.002	0.000	0.000	0.000	0.000
136	A	150	HIS	0	-0.073	-0.040	57.486	0.000	0.000	0.000	0.000	0.000	0.000
137	A	151	GLY	0	-0.048	-0.017	60.469	0.001	0.001	0.000	0.000	0.000	0.000
138	A	152	ILE	0	-0.058	-0.018	56.856	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	ASP	-1	-0.847	-0.936	55.896	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	154	PRO	0	0.019	0.014	53.006	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	155	ALA	0	-0.056	-0.010	51.394	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.060	-0.016	50.977	0.000	0.000	0.000	0.000	0.000	0.000
143	A	157	GLY	0	0.010	-0.006	49.835	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.075	-0.042	46.049	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	159	GLN	0	-0.023	-0.022	44.999	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.014	0.001	41.239	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	161	LEU	0	0.037	0.038	44.359	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	HIS	0	0.003	0.016	40.565	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	163	LEU	0	0.040	0.027	41.734	0.004	0.004	0.000	0.000	0.000	0.000
150	A	164	ARG	1	0.856	0.911	41.160	0.037	0.037	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.008	0.003	38.321	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	166	ALA	0	-0.007	0.018	37.287	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	167	PHE	0	-0.070	-0.055	28.022	0.004	0.004	0.000	0.000	0.000	0.000
154	A	168	HIS	0	0.043	-0.004	33.387	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	GLY	0	-0.016	-0.005	29.332	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.937	0.955	25.521	0.105	0.105	0.000	0.000	0.000	0.000
157	A	171	SER	0	-0.029	-0.036	28.680	0.004	0.004	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.027	0.009	30.120	0.004	0.004	0.000	0.000	0.000	0.000
159	A	173	TYR	0	0.043	0.015	33.153	0.005	0.005	0.000	0.000	0.000	0.000
160	A	174	THR	0	0.024	0.000	31.863	0.002	0.002	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.027	0.000	30.717	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	176	SER	0	-0.011	-0.005	34.004	0.008	0.008	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.034	0.005	36.552	0.001	0.001	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.019	-0.029	31.954	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.091	-0.056	35.317	0.011	0.011	0.000	0.000	0.000	0.000
166	A	180	THR	0	0.069	0.044	32.441	0.001	0.001	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.945	0.973	29.204	0.083	0.083	0.000	0.000	0.000	0.000
168	A	182	PRO	0	0.066	0.019	32.763	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	THR	0	-0.007	-0.013	27.622	0.001	0.001	0.000	0.000	0.000	0.000
170	A	184	ILE	0	-0.072	-0.024	28.631	0.003	0.003	0.000	0.000	0.000	0.000
171	A	185	THR	0	0.053	0.029	30.110	0.003	0.003	0.000	0.000	0.000	0.000
172	A	186	ALA	0	-0.008	0.000	32.888	0.005	0.005	0.000	0.000	0.000	0.000
173	A	187	ARG	1	0.922	0.950	32.608	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	188	PHE	0	0.036	0.041	28.344	0.005	0.005	0.000	0.000	0.000	0.000
175	A	189	PRO	0	-0.009	0.003	34.196	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.842	0.913	35.906	0.012	0.012	0.000	0.000	0.000	0.000
177	A	191	PHE	0	0.029	0.021	38.445	0.004	0.004	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.858	-0.924	41.958	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	193	TRP	0	-0.001	-0.005	39.058	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	PRO	0	0.023	0.022	44.864	0.000	0.000	0.000	0.000	0.000	0.000
181	A	195	ARG	1	0.839	0.904	39.577	0.039	0.039	0.000	0.000	0.000	0.000
182	A	196	ILE	0	0.018	0.009	45.552	0.003	0.003	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.814	-0.897	45.759	-0.043	-0.043	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.006	0.006	43.578	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	199	PRO	0	-0.017	0.009	45.561	0.000	0.000	0.000	0.000	0.000	0.000
186	A	200	TYR	0	-0.030	-0.020	43.084	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	201	MET	0	0.015	-0.002	45.499	0.005	0.005	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.865	0.933	45.213	0.056	0.056	0.000	0.000	0.000	0.000
189	A	203	PRO	0	0.024	0.016	45.617	0.002	0.002	0.000	0.000	0.000	0.000
190	A	204	GLY	0	-0.018	-0.012	48.565	0.003	0.003	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.025	-0.011	50.786	0.003	0.003	0.000	0.000	0.000	0.000
192	A	206	ASP	-1	-0.872	-0.933	53.113	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	207	GLU	-1	-0.850	-0.931	55.013	-0.060	-0.060	0.000	0.000	0.000	0.000
194	A	208	PRO	0	-0.011	-0.011	56.750	0.000	0.000	0.000	0.000	0.000	0.000
195	A	209	ALA	0	0.009	0.017	55.442	0.001	0.001	0.000	0.000	0.000	0.000
196	A	210	MET	0	-0.010	-0.004	49.276	0.000	0.000	0.000	0.000	0.000	0.000
197	A	211	ALA	0	0.015	0.012	53.761	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	ALA	0	-0.020	-0.008	56.336	0.001	0.001	0.000	0.000	0.000	0.000
199	A	213	LEU	0	-0.025	-0.008	49.269	0.001	0.001	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.787	-0.883	51.058	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	215	ALA	0	-0.001	0.003	53.010	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	GLU	-1	-0.769	-0.862	53.249	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	217	ALA	0	-0.018	-0.001	49.906	0.001	0.001	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.040	0.005	51.848	0.001	0.001	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.837	0.922	53.971	0.032	0.032	0.000	0.000	0.000	0.000
206	A	220	GLN	0	-0.094	-0.081	50.460	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	ALA	0	-0.007	-0.002	51.124	0.001	0.001	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.772	0.853	52.308	0.036	0.036	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.011	0.007	55.277	0.002	0.002	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.030	0.002	51.055	0.002	0.002	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.031	-0.006	50.451	0.001	0.001	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.851	-0.920	54.455	-0.029	-0.029	0.000	0.000	0.000	0.000
213	A	227	THR	0	-0.107	-0.068	55.361	0.002	0.002	0.000	0.000	0.000	0.000
214	A	228	ARG	1	0.737	0.862	48.473	0.027	0.027	0.000	0.000	0.000	0.000
215	A	229	PRO	0	0.045	0.033	54.078	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	230	HIS	0	0.015	-0.005	54.938	0.000	0.000	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.707	-0.840	50.402	-0.029	-0.029	0.000	0.000	0.000	0.000
218	A	232	ILE	0	-0.066	-0.021	48.054	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	233	ALA	0	0.017	0.011	46.015	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	234	CYS	0	-0.060	-0.028	43.826	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	235	PHE	0	0.043	0.024	45.336	0.003	0.003	0.000	0.000	0.000	0.000
222	A	236	VAL	0	-0.038	-0.008	38.865	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.021	0.002	40.751	0.003	0.003	0.000	0.000	0.000	0.000
224	A	238	GLU	-1	-0.829	-0.909	35.148	-0.116	-0.116	0.000	0.000	0.000	0.000
225	A	239	PRO	0	-0.004	0.005	38.216	0.005	0.005	0.000	0.000	0.000	0.000
226	A	240	ILE	0	-0.001	-0.010	37.756	0.003	0.003	0.000	0.000	0.000	0.000
227	A	241	GLN	0	-0.044	-0.019	37.094	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	242	GLY	0	0.038	0.024	33.149	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	243	GLU	-1	-0.810	-0.884	28.662	-0.167	-0.167	0.000	0.000	0.000	0.000
230	A	244	GLY	0	0.002	-0.006	31.984	0.006	0.006	0.000	0.000	0.000	0.000
231	A	245	GLY	0	-0.071	-0.041	34.779	0.008	0.008	0.000	0.000	0.000	0.000
232	A	246	ASP	-1	-0.756	-0.852	34.104	-0.143	-0.143	0.000	0.000	0.000	0.000
233	A	247	ARG	1	0.870	0.958	36.770	0.087	0.087	0.000	0.000	0.000	0.000
234	A	248	HIS	0	0.074	0.031	38.899	0.000	0.000	0.000	0.000	0.000	0.000
235	A	249	PHE	0	0.018	0.009	41.760	0.006	0.006	0.000	0.000	0.000	0.000
236	A	250	ARG	1	0.813	0.861	45.650	0.057	0.057	0.000	0.000	0.000	0.000
237	A	251	PRO	0	0.007	-0.002	48.505	0.000	0.000	0.000	0.000	0.000	0.000
238	A	252	GLU	-1	-0.863	-0.936	49.603	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	253	PHE	0	0.010	0.011	46.177	0.003	0.003	0.000	0.000	0.000	0.000
240	A	254	PHE	0	-0.010	-0.023	43.314	0.001	0.001	0.000	0.000	0.000	0.000
241	A	255	ALA	0	0.032	0.020	49.075	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.047	0.033	52.310	0.002	0.002	0.000	0.000	0.000	0.000
243	A	257	MET	0	-0.034	-0.019	48.423	0.003	0.003	0.000	0.000	0.000	0.000
244	A	258	ARG	1	0.807	0.890	48.679	0.067	0.067	0.000	0.000	0.000	0.000
245	A	259	GLU	-1	-0.928	-0.959	51.586	-0.050	-0.050	0.000	0.000	0.000	0.000
246	A	260	LEU	0	-0.015	-0.004	52.798	0.002	0.002	0.000	0.000	0.000	0.000
247	A	261	CYS	0	-0.080	-0.055	49.859	0.001	0.001	0.000	0.000	0.000	0.000
248	A	262	ASP	-1	-0.774	-0.875	52.337	-0.057	-0.057	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.849	-0.881	54.827	-0.036	-0.036	0.000	0.000	0.000	0.000
250	A	264	PHE	0	-0.054	-0.027	54.516	0.003	0.003	0.000	0.000	0.000	0.000
251	A	265	ASP	-1	-0.858	-0.906	54.229	-0.042	-0.042	0.000	0.000	0.000	0.000
252	A	266	ALA	0	0.001	0.010	49.478	0.001	0.001	0.000	0.000	0.000	0.000
253	A	267	LEU	0	-0.016	-0.004	45.865	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	268	LEU	0	0.002	0.001	44.670	0.001	0.001	0.000	0.000	0.000	0.000
255	A	269	ILE	0	-0.024	-0.025	39.687	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	270	PHE	0	0.033	0.008	40.168	0.001	0.001	0.000	0.000	0.000	0.000
257	A	271	ASP	-1	-0.842	-0.922	34.090	-0.134	-0.134	0.000	0.000	0.000	0.000
258	A	272	GLU	-1	-0.707	-0.848	35.697	-0.134	-0.134	0.000	0.000	0.000	0.000
259	A	273	VAL	0	-0.058	-0.021	29.305	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	274	GLN	0	-0.079	-0.060	30.491	-0.020	-0.020	0.000	0.000	0.000	0.000
261	A	275	THR	0	-0.022	-0.044	31.608	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	276	GLY	0	0.031	0.024	33.790	0.001	0.001	0.000	0.000	0.000	0.000
263	A	277	CYS	0	-0.037	-0.026	31.607	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	278	GLY	0	0.036	0.009	32.905	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	279	LEU	0	-0.053	-0.013	31.111	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	280	THR	0	0.019	-0.010	34.275	0.003	0.003	0.000	0.000	0.000	0.000
267	A	281	GLY	0	-0.004	0.005	37.499	0.009	0.009	0.000	0.000	0.000	0.000
268	A	282	THR	0	-0.006	0.001	39.340	0.003	0.003	0.000	0.000	0.000	0.000
269	A	283	ALA	0	0.004	0.013	37.611	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	284	TRP	0	-0.032	-0.033	34.543	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	285	ALA	0	0.018	0.004	38.830	0.004	0.004	0.000	0.000	0.000	0.000
272	A	286	TYR	0	-0.049	-0.067	40.448	0.003	0.003	0.000	0.000	0.000	0.000
273	A	287	GLN	0	0.022	0.006	41.883	0.000	0.000	0.000	0.000	0.000	0.000
274	A	288	GLN	0	-0.055	-0.029	41.429	0.008	0.008	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.085	-0.045	43.480	0.003	0.003	0.000	0.000	0.000	0.000
276	A	290	ASP	-1	-0.912	-0.942	47.123	-0.076	-0.076	0.000	0.000	0.000	0.000
277	A	291	VAL	0	0.011	0.018	47.565	0.005	0.005	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.010	0.002	47.121	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	293	PRO	0	0.003	0.017	43.321	0.005	0.005	0.000	0.000	0.000	0.000
280	A	294	ASP	-1	-0.708	-0.850	45.814	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	295	ILE	0	-0.020	-0.018	39.849	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	296	VAL	0	0.011	0.020	37.523	0.001	0.001	0.000	0.000	0.000	0.000
283	A	297	ALA	0	0.005	0.007	34.499	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	298	PHE	0	0.020	0.012	31.651	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	299	GLY	0	0.066	-0.021	29.064	0.002	0.002	0.000	0.000	0.000	0.000
286	A	300	LYS	1	0.913	0.959	25.615	0.210	0.210	0.000	0.000	0.000	0.000
287	A	301	LYS	1	0.926	0.981	25.896	0.223	0.223	0.000	0.000	0.000	0.000
288	A	302	THR	0	-0.005	-0.015	27.447	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	303	GLN	0	-0.063	0.003	22.745	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	304	VAL	0	0.002	0.010	24.878	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	305	CYS	0	-0.089	-0.011	26.648	0.002	0.002	0.000	0.000	0.000	0.000
292	A	306	GLY	0	0.054	0.013	29.342	0.003	0.003	0.000	0.000	0.000	0.000
293	A	307	VAL	0	-0.006	-0.004	32.851	0.001	0.001	0.000	0.000	0.000	0.000
294	A	308	MET	0	-0.008	0.006	36.537	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	309	ALA	0	-0.005	-0.006	39.620	0.003	0.003	0.000	0.000	0.000	0.000
296	A	310	GLY	0	0.047	0.015	42.876	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.731	0.844	46.597	0.068	0.068	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.790	0.865	49.675	0.052	0.052	0.000	0.000	0.000	0.000
299	A	313	VAL	0	-0.032	-0.010	45.171	0.003	0.003	0.000	0.000	0.000	0.000
300	A	314	ASP	-1	-0.843	-0.920	48.489	-0.071	-0.071	0.000	0.000	0.000	0.000
301	A	315	GLU	-1	-0.854	-0.887	50.570	-0.051	-0.051	0.000	0.000	0.000	0.000
302	A	316	VAL	0	-0.027	0.014	50.653	0.003	0.003	0.000	0.000	0.000	0.000
303	A	317	ALA	0	0.011	-0.007	50.783	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	318	ASP	-1	-0.888	-0.930	50.096	-0.045	-0.045	0.000	0.000	0.000	0.000
305	A	319	ASN	0	0.079	0.033	46.237	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	320	VAL	0	-0.017	-0.030	41.626	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	321	PHE	0	-0.047	-0.029	39.393	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	322	ALA	0	-0.024	0.005	43.488	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	323	VAL	0	-0.022	0.005	45.424	0.002	0.002	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.013	-0.007	42.552	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	325	SER	0	-0.022	-0.022	39.434	0.004	0.004	0.000	0.000	0.000	0.000
312	A	326	ARG	1	0.840	0.934	40.172	0.050	0.050	0.000	0.000	0.000	0.000
313	A	327	LEU	0	-0.019	-0.005	36.866	0.001	0.001	0.000	0.000	0.000	0.000
314	A	328	ALA	0	0.012	-0.004	34.705	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	329	SER	0	-0.037	-0.024	29.157	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	330	THR	0	0.031	0.015	27.279	0.001	0.001	0.000	0.000	0.000	0.000
317	A	331	TRP	0	0.051	0.005	21.634	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	332	GLY	0	0.021	0.035	27.794	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.027	0.003	27.031	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	334	ASN	0	-0.002	-0.020	20.301	0.000	0.000	0.000	0.000	0.000	0.000
321	A	335	LEU	0	0.055	0.021	24.569	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	336	THR	0	0.060	0.024	19.848	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	337	ASP	-1	-0.841	-0.916	21.650	-0.405	-0.405	0.000	0.000	0.000	0.000
324	A	338	MET	0	-0.039	0.002	24.118	0.006	0.006	0.000	0.000	0.000	0.000
325	A	339	VAL	0	0.011	0.012	25.612	0.009	0.009	0.000	0.000	0.000	0.000
326	A	340	ARG	1	0.811	0.879	21.132	0.444	0.444	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.011	0.004	25.288	0.003	0.003	0.000	0.000	0.000	0.000
328	A	342	ARG	1	0.810	0.887	27.963	0.253	0.253	0.000	0.000	0.000	0.000
329	A	343	ARG	1	0.800	0.899	27.611	0.279	0.279	0.000	0.000	0.000	0.000
330	A	344	ILE	0	-0.002	-0.014	24.760	0.004	0.004	0.000	0.000	0.000	0.000
331	A	345	LEU	0	-0.014	-0.011	29.200	0.009	0.009	0.000	0.000	0.000	0.000
332	A	346	GLU	-1	-0.773	-0.872	32.604	-0.217	-0.217	0.000	0.000	0.000	0.000
333	A	347	VAL	0	-0.024	-0.001	29.841	0.007	0.007	0.000	0.000	0.000	0.000
334	A	348	ILE	0	-0.028	-0.021	31.167	0.008	0.008	0.000	0.000	0.000	0.000
335	A	349	GLU	-1	-0.870	-0.922	34.425	-0.156	-0.156	0.000	0.000	0.000	0.000
336	A	350	ALA	0	-0.040	-0.016	36.034	0.009	0.009	0.000	0.000	0.000	0.000
337	A	351	GLU	-1	-0.950	-0.987	33.215	-0.245	-0.245	0.000	0.000	0.000	0.000
338	A	352	GLY	0	-0.001	0.017	37.180	0.004	0.004	0.000	0.000	0.000	0.000
339	A	353	LEU	0	-0.023	-0.031	32.205	0.003	0.003	0.000	0.000	0.000	0.000
340	A	354	PHE	0	0.011	0.012	35.439	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	355	GLU	-1	-0.835	-0.924	38.248	-0.130	-0.130	0.000	0.000	0.000	0.000
342	A	356	ARG	1	0.810	0.892	33.932	0.223	0.223	0.000	0.000	0.000	0.000
343	A	357	ALA	0	0.040	0.016	35.646	0.000	0.000	0.000	0.000	0.000	0.000
344	A	358	VAL	0	0.014	0.015	37.193	0.005	0.005	0.000	0.000	0.000	0.000
345	A	359	GLN	0	-0.008	0.004	40.846	0.008	0.008	0.000	0.000	0.000	0.000
346	A	360	HIS	0	-0.027	-0.026	36.024	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	361	GLY	0	0.021	0.013	37.806	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	362	LYS	1	0.882	0.941	38.670	0.124	0.124	0.000	0.000	0.000	0.000
349	A	363	TYR	0	-0.077	-0.052	38.339	0.009	0.009	0.000	0.000	0.000	0.000
350	A	364	LEU	0	0.018	-0.003	34.532	0.002	0.002	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.852	0.895	38.387	0.106	0.106	0.000	0.000	0.000	0.000
352	A	366	ALA	0	0.017	0.010	40.936	0.005	0.005	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.800	0.893	38.980	0.134	0.134	0.000	0.000	0.000	0.000
354	A	368	LEU	0	-0.030	-0.016	36.346	0.003	0.003	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.805	-0.870	40.411	-0.093	-0.093	0.000	0.000	0.000	0.000
356	A	370	GLU	-1	-0.868	-0.929	43.089	-0.107	-0.107	0.000	0.000	0.000	0.000
357	A	371	LEU	0	-0.021	-0.014	37.468	0.003	0.003	0.000	0.000	0.000	0.000
358	A	372	ALA	0	0.006	0.000	42.028	0.004	0.004	0.000	0.000	0.000	0.000
359	A	373	ALA	0	-0.046	-0.018	44.085	0.005	0.005	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.823	-0.886	43.875	-0.086	-0.086	0.000	0.000	0.000	0.000
361	A	375	PHE	0	-0.054	-0.031	40.732	0.003	0.003	0.000	0.000	0.000	0.000
362	A	376	PRO	0	0.048	0.031	43.851	0.000	0.000	0.000	0.000	0.000	0.000
363	A	377	ALA	0	-0.048	-0.021	45.820	0.001	0.001	0.000	0.000	0.000	0.000
364	A	378	VAL	0	-0.034	-0.024	39.406	0.002	0.002	0.000	0.000	0.000	0.000
365	A	379	VAL	0	-0.009	-0.005	38.931	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	380	LEU	0	-0.008	-0.001	40.719	0.003	0.003	0.000	0.000	0.000	0.000
367	A	381	ASP	-1	-0.895	-0.961	41.001	-0.089	-0.089	0.000	0.000	0.000	0.000
368	A	382	PRO	0	0.037	0.034	40.488	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	383	ARG	1	0.775	0.862	38.027	0.102	0.102	0.000	0.000	0.000	0.000
370	A	384	GLY	0	0.018	-0.019	39.151	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	385	ARG	1	0.910	0.954	38.895	0.113	0.113	0.000	0.000	0.000	0.000
372	A	386	GLY	0	0.048	0.032	38.241	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	387	LEU	0	-0.011	-0.015	32.812	0.002	0.002	0.000	0.000	0.000	0.000
374	A	388	MET	0	-0.084	-0.017	33.987	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	389	CYS	0	-0.009	0.009	34.539	0.014	0.014	0.000	0.000	0.000	0.000
376	A	390	ALA	0	-0.003	-0.008	34.346	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	391	PHE	0	0.021	0.018	34.981	0.004	0.004	0.000	0.000	0.000	0.000
378	A	392	SER	0	-0.021	-0.034	36.250	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	393	LEU	0	-0.027	0.000	34.818	0.000	0.000	0.000	0.000	0.000	0.000
380	A	394	PRO	0	-0.008	0.000	38.483	0.002	0.002	0.000	0.000	0.000	0.000
381	A	395	THR	0	-0.038	-0.038	38.257	0.006	0.006	0.000	0.000	0.000	0.000
382	A	396	THR	0	-0.023	-0.041	33.030	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	397	ALA	0	-0.014	0.001	33.429	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	398	ASP	-1	-0.787	-0.872	33.524	-0.061	-0.061	0.000	0.000	0.000	0.000
385	A	399	ARG	1	0.743	0.868	30.828	0.088	0.088	0.000	0.000	0.000	0.000
386	A	400	ASP	-1	-0.845	-0.932	29.227	-0.090	-0.090	0.000	0.000	0.000	0.000
387	A	401	GLU	-1	-0.802	-0.871	28.814	-0.084	-0.084	0.000	0.000	0.000	0.000
388	A	402	LEU	0	0.021	0.013	30.059	-0.009	-0.009	0.000	0.000	0.000	0.000
389	A	403	ILE	0	0.009	-0.002	25.468	-0.013	-0.013	0.000	0.000	0.000	0.000
390	A	404	ARG	1	0.852	0.920	25.193	0.053	0.053	0.000	0.000	0.000	0.000
391	A	405	GLN	0	0.000	-0.007	25.956	-0.020	-0.020	0.000	0.000	0.000	0.000
392	A	406	LEU	0	0.013	0.003	27.113	-0.008	-0.008	0.000	0.000	0.000	0.000
393	A	407	TRP	0	-0.002	0.007	17.210	-0.036	-0.036	0.000	0.000	0.000	0.000
394	A	408	GLN	0	-0.015	-0.011	23.034	-0.023	-0.023	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.780	0.882	24.790	0.130	0.130	0.000	0.000	0.000	0.000
396	A	410	ALA	0	-0.049	-0.018	22.631	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	411	VAL	0	-0.001	0.002	23.657	-0.020	-0.020	0.000	0.000	0.000	0.000
398	A	412	ILE	0	-0.014	-0.003	19.595	0.013	0.013	0.000	0.000	0.000	0.000
399	A	413	VAL	0	0.020	0.016	23.763	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	414	LEU	0	0.002	0.003	23.150	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	415	PRO	0	0.035	0.030	25.970	0.011	0.011	0.000	0.000	0.000	0.000
402	A	416	ALA	0	-0.009	-0.003	28.915	-0.009	-0.009	0.000	0.000	0.000	0.000
403	A	417	GLY	0	0.035	0.019	31.540	0.007	0.007	0.000	0.000	0.000	0.000
404	A	418	ALA	0	-0.027	-0.028	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	419	ASP	-1	-0.760	-0.840	34.995	-0.078	-0.078	0.000	0.000	0.000	0.000
406	A	420	THR	0	-0.008	-0.006	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	421	VAL	0	0.027	0.014	30.357	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	422	ARG	1	0.753	0.856	28.285	0.170	0.170	0.000	0.000	0.000	0.000
409	A	423	PHE	0	-0.003	-0.010	29.860	-0.014	-0.014	0.000	0.000	0.000	0.000
410	A	424	ARG	1	0.715	0.812	27.612	0.189	0.189	0.000	0.000	0.000	0.000
411	A	425	PRO	0	0.040	0.032	27.488	-0.025	-0.025	0.000	0.000	0.000	0.000
412	A	426	PRO	0	0.031	0.023	26.381	0.007	0.007	0.000	0.000	0.000	0.000
413	A	427	LEU	0	0.010	-0.012	28.337	0.015	0.015	0.000	0.000	0.000	0.000
414	A	428	THR	0	-0.023	-0.015	28.115	0.016	0.016	0.000	0.000	0.000	0.000
415	A	429	VAL	0	-0.012	0.020	30.106	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	430	SER	0	-0.004	-0.021	31.205	0.021	0.021	0.000	0.000	0.000	0.000
417	A	431	THR	0	0.048	0.001	33.734	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	432	ALA	0	0.044	0.031	34.109	0.004	0.004	0.000	0.000	0.000	0.000
419	A	433	GLU	-1	-0.807	-0.851	28.520	-0.296	-0.296	0.000	0.000	0.000	0.000
420	A	434	ILE	0	0.009	0.007	31.682	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.800	-0.885	33.931	-0.152	-0.152	0.000	0.000	0.000	0.000
422	A	436	ALA	0	-0.018	-0.003	30.741	0.007	0.007	0.000	0.000	0.000	0.000
423	A	437	ALA	0	0.005	-0.001	30.550	0.003	0.003	0.000	0.000	0.000	0.000
424	A	438	ILE	0	0.008	0.000	31.555	0.009	0.009	0.000	0.000	0.000	0.000
425	A	439	ALA	0	0.003	0.000	34.014	0.011	0.011	0.000	0.000	0.000	0.000
426	A	440	ALA	0	0.001	0.009	30.134	0.009	0.009	0.000	0.000	0.000	0.000
427	A	441	VAL	0	0.007	-0.003	32.229	0.009	0.009	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.826	0.887	33.956	0.119	0.119	0.000	0.000	0.000	0.000
429	A	443	SER	0	-0.061	-0.032	33.403	0.008	0.008	0.000	0.000	0.000	0.000
430	A	444	ALA	0	-0.029	-0.014	31.849	0.008	0.008	0.000	0.000	0.000	0.000
431	A	445	LEU	0	0.011	0.005	33.832	0.008	0.008	0.000	0.000	0.000	0.000
432	A	446	PRO	0	-0.006	-0.002	36.957	0.007	0.007	0.000	0.000	0.000	0.000
433	A	447	VAL	0	-0.068	-0.021	33.418	0.006	0.006	0.000	0.000	0.000	0.000
434	A	448	VAL	0	-0.044	-0.002	34.347	0.006	0.006	0.000	0.000	0.000	0.000
435	A	449	THR	0	-0.042	-0.011	36.149	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:THR)