FMO DATABASE

FMODB ID: 2LJ9R

Calculation Name: 5H2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H2T

Chain ID: A

ChEMBL ID:

UniProt ID: D1ABU6

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	544
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12575379.40202
FMO2-HF: Nuclear repulsion	12352663.802548
FMO2-HF: Total energy	-222715.599473
FMO2-MP2: Total energy	-223362.331698

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:17:PRO)

Summations of interaction energy for fragment #1(A:17:PRO)

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.
-5.577	-3.118	-0.029	-1.106	-1.324	0.006

Interaction energy analysis for fragmet #1(A:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : 0.000

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	19	ASP	-1	-0.908	-0.963	3.785	-3.573	-1.114	-0.029	-1.106	-1.324	0.006
4	A	20	PRO	0	0.002	-0.010	6.086	0.325	0.325	0.000	0.000	0.000	0.000
5	A	21	TYR	0	0.013	0.000	9.510	0.166	0.166	0.000	0.000	0.000	0.000
6	A	22	TRP	0	0.021	0.016	8.852	0.163	0.163	0.000	0.000	0.000	0.000
7	A	23	TYR	0	-0.023	-0.051	10.492	0.082	0.082	0.000	0.000	0.000	0.000
8	A	24	LYS	1	0.894	0.956	13.468	0.468	0.468	0.000	0.000	0.000	0.000
9	A	25	HIS	1	0.838	0.926	9.028	1.090	1.090	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.032	-0.002	14.093	-0.014	-0.014	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.001	-0.008	15.405	0.064	0.064	0.000	0.000	0.000	0.000
12	A	28	PHE	0	0.006	-0.011	17.319	-0.035	-0.035	0.000	0.000	0.000	0.000
13	A	29	TYR	0	-0.057	-0.070	20.269	0.036	0.036	0.000	0.000	0.000	0.000
14	A	30	GLU	-1	-0.781	-0.874	22.656	-0.231	-0.231	0.000	0.000	0.000	0.000
15	A	31	VAL	0	-0.002	-0.010	24.051	0.020	0.020	0.000	0.000	0.000	0.000
16	A	32	LEU	0	0.017	0.020	26.757	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	33	VAL	0	0.024	0.011	26.269	0.005	0.005	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.975	0.992	28.827	0.137	0.137	0.000	0.000	0.000	0.000
19	A	35	GLY	0	0.031	0.014	31.721	0.010	0.010	0.000	0.000	0.000	0.000
20	A	36	PHE	0	-0.027	-0.013	25.533	0.001	0.001	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.022	-0.033	29.438	0.005	0.005	0.000	0.000	0.000	0.000
22	A	38	ASP	-1	-0.683	-0.808	31.171	-0.116	-0.116	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.112	-0.056	31.013	0.004	0.004	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.093	-0.029	33.086	0.008	0.008	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.892	-0.949	35.715	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.902	-0.960	37.222	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	43	GLY	0	-0.082	-0.041	38.684	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.006	-0.018	34.842	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	45	GLY	0	-0.028	0.006	32.507	0.000	0.000	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.676	-0.851	30.182	-0.147	-0.147	0.000	0.000	0.000	0.000
31	A	47	LEU	0	0.009	-0.015	24.213	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.793	0.871	24.779	0.155	0.155	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.033	-0.009	26.881	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.052	-0.035	22.866	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	51	ILE	0	-0.007	-0.004	21.697	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.047	-0.025	23.036	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.879	0.962	25.201	0.161	0.161	0.000	0.000	0.000	0.000
38	A	54	LEU	0	0.028	0.013	18.490	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	55	ASP	-1	-0.934	-0.972	20.307	-0.221	-0.221	0.000	0.000	0.000	0.000
40	A	56	TYR	0	-0.039	-0.032	21.730	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	57	LEU	0	0.041	0.013	20.258	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	58	GLN	0	0.011	0.008	15.107	0.004	0.004	0.000	0.000	0.000	0.000
43	A	59	TRP	0	-0.075	-0.028	18.658	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.028	-0.004	21.457	0.012	0.012	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.016	0.013	18.002	0.009	0.009	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.051	0.008	17.569	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.842	-0.927	13.810	-0.626	-0.626	0.000	0.000	0.000	0.000
48	A	64	CYS	0	-0.047	-0.019	14.258	-0.102	-0.102	0.000	0.000	0.000	0.000
49	A	65	ILE	0	0.015	0.019	16.728	0.057	0.057	0.000	0.000	0.000	0.000
50	A	66	TRP	0	-0.067	-0.059	19.400	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.034	-0.021	21.927	0.024	0.024	0.000	0.000	0.000	0.000
52	A	68	LEU	0	0.015	0.008	24.256	0.003	0.003	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.031	-0.017	27.556	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	70	ILE	0	0.032	0.020	24.907	0.009	0.009	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.037	-0.064	25.857	0.006	0.006	0.000	0.000	0.000	0.000
56	A	72	GLN	0	0.037	0.030	30.569	0.005	0.005	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.013	-0.022	33.916	0.000	0.000	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.037	-0.015	36.444	0.002	0.002	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.041	-0.007	35.562	0.002	0.002	0.000	0.000	0.000	0.000
60	A	76	ARG	1	0.897	0.952	39.058	0.085	0.085	0.000	0.000	0.000	0.000
61	A	77	ASP	-1	-0.806	-0.908	38.799	-0.111	-0.111	0.000	0.000	0.000	0.000
62	A	78	GLY	0	-0.014	0.000	36.625	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	79	GLY	0	0.013	0.003	34.218	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	80	TYR	0	-0.055	-0.023	30.817	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.786	-0.901	34.406	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	82	ILE	0	0.015	0.024	30.460	0.003	0.003	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.041	-0.039	34.603	0.008	0.008	0.000	0.000	0.000	0.000
68	A	84	ASP	-1	-0.821	-0.951	32.751	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	85	TYR	0	0.010	0.002	28.910	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.037	-0.001	27.326	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.947	0.983	28.731	0.108	0.108	0.000	0.000	0.000	0.000
72	A	88	ILE	0	0.006	0.002	25.473	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	89	LEU	0	-0.037	-0.011	29.897	0.011	0.011	0.000	0.000	0.000	0.000
74	A	90	PRO	0	-0.007	-0.007	32.420	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.914	-0.952	34.024	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	92	PHE	0	-0.026	-0.022	29.644	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.043	0.031	29.508	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.887	-0.953	28.441	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	95	LEU	0	-0.021	-0.034	25.103	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	96	GLY	0	-0.034	-0.003	23.902	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.789	-0.905	23.615	-0.173	-0.173	0.000	0.000	0.000	0.000
82	A	98	PHE	0	-0.011	-0.015	19.758	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	99	VAL	0	-0.002	0.001	18.665	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.762	-0.834	18.464	-0.219	-0.219	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.012	-0.013	19.058	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	102	VAL	0	-0.024	-0.006	14.576	-0.049	-0.049	0.000	0.000	0.000	0.000
87	A	103	ASP	-1	-0.909	-0.952	14.371	-0.453	-0.453	0.000	0.000	0.000	0.000
88	A	104	GLU	-1	-0.945	-0.986	14.427	-0.312	-0.312	0.000	0.000	0.000	0.000
89	A	105	ALA	0	-0.029	-0.015	15.647	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	106	HIS	1	0.836	0.897	10.564	0.706	0.706	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.899	0.959	10.840	0.208	0.208	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.826	0.920	12.512	0.325	0.325	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.057	-0.016	10.070	0.017	0.017	0.000	0.000	0.000	0.000
94	A	110	ILE	0	-0.057	-0.017	11.043	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.936	0.971	7.264	1.692	1.692	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.022	-0.002	13.658	0.078	0.078	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.001	0.004	16.652	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	114	ALA	0	0.029	0.008	19.054	0.024	0.024	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.708	-0.823	22.728	-0.239	-0.239	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.009	0.026	25.179	0.004	0.004	0.000	0.000	0.000	0.000
101	A	117	VAL	0	0.006	0.025	27.277	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	118	MET	0	-0.003	0.008	27.196	0.004	0.004	0.000	0.000	0.000	0.000
103	A	119	ASN	0	-0.003	0.010	30.742	0.009	0.009	0.000	0.000	0.000	0.000
104	A	120	HIS	0	0.050	0.037	34.363	0.009	0.009	0.000	0.000	0.000	0.000
105	A	121	THR	0	0.028	0.028	34.741	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	122	SER	0	-0.005	-0.005	36.836	0.006	0.006	0.000	0.000	0.000	0.000
107	A	123	ASP	-1	-0.844	-0.939	39.358	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	124	GLN	0	-0.057	-0.036	40.896	0.004	0.004	0.000	0.000	0.000	0.000
109	A	125	HIS	0	-0.007	0.011	34.006	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	126	PRO	0	-0.004	-0.004	37.663	0.005	0.005	0.000	0.000	0.000	0.000
111	A	127	TRP	0	0.010	-0.011	32.456	0.004	0.004	0.000	0.000	0.000	0.000
112	A	128	PHE	0	0.030	0.031	39.850	0.004	0.004	0.000	0.000	0.000	0.000
113	A	129	GLN	0	-0.017	-0.029	42.411	0.008	0.008	0.000	0.000	0.000	0.000
114	A	130	ALA	0	-0.009	0.003	42.896	0.004	0.004	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.025	0.004	43.009	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	ARG	1	0.817	0.892	45.049	0.064	0.064	0.000	0.000	0.000	0.000
117	A	133	THR	0	-0.046	-0.033	47.875	0.003	0.003	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.933	-0.972	47.499	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	135	PRO	0	-0.037	-0.012	47.399	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.887	-0.938	47.758	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	137	GLY	0	-0.051	-0.016	45.809	0.001	0.001	0.000	0.000	0.000	0.000
122	A	138	PRO	0	-0.037	-0.040	40.743	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	TYR	0	0.019	0.004	36.572	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.032	0.043	41.609	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.883	-0.936	42.516	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	142	PHE	0	-0.026	-0.027	35.596	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	143	TYR	0	0.014	-0.004	38.562	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	144	MET	0	-0.019	-0.003	40.008	0.005	0.005	0.000	0.000	0.000	0.000
129	A	145	TRP	0	0.020	0.015	43.939	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	SER	0	-0.078	-0.054	47.552	0.002	0.002	0.000	0.000	0.000	0.000
131	A	147	ASP	-1	-0.863	-0.931	50.858	-0.044	-0.044	0.000	0.000	0.000	0.000
132	A	148	THR	0	-0.142	-0.094	53.373	0.001	0.001	0.000	0.000	0.000	0.000
133	A	149	ASP	-1	-0.878	-0.956	53.015	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	150	ASP	-1	-0.864	-0.907	53.652	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	151	LYS	1	0.864	0.956	48.786	0.054	0.054	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.019	-0.015	44.863	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	153	PRO	0	0.032	0.021	48.342	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.921	-0.949	48.251	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.066	-0.029	44.631	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.891	0.940	41.297	0.094	0.094	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.015	0.008	45.725	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	158	ILE	0	-0.042	-0.014	40.033	0.001	0.001	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.018	0.011	39.933	0.000	0.000	0.000	0.000	0.000	0.000
144	A	160	VAL	0	0.026	0.006	45.663	0.003	0.003	0.000	0.000	0.000	0.000
145	A	161	ASP	-1	-0.938	-0.956	48.891	-0.068	-0.068	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.138	-0.072	47.867	0.001	0.001	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.839	-0.926	46.566	-0.073	-0.073	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.020	-0.007	49.944	0.001	0.001	0.000	0.000	0.000	0.000
149	A	165	SER	0	0.037	0.024	51.275	0.000	0.000	0.000	0.000	0.000	0.000
150	A	166	ASN	0	0.011	0.008	46.377	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	167	TRP	0	-0.056	-0.045	47.019	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	THR	0	0.002	0.013	48.952	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	TYR	0	-0.017	0.009	50.467	0.000	0.000	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.775	-0.876	49.523	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	171	PRO	0	-0.036	-0.031	52.052	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	VAL	0	-0.078	-0.032	51.558	0.002	0.002	0.000	0.000	0.000	0.000
157	A	173	ARG	1	0.828	0.914	46.757	0.058	0.058	0.000	0.000	0.000	0.000
158	A	174	GLY	0	-0.038	-0.011	52.407	0.002	0.002	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.023	-0.003	51.020	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	176	TYR	0	0.014	0.014	51.083	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	TYR	0	-0.058	-0.075	45.067	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	TRP	0	0.044	0.000	42.012	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	HIS	1	0.843	0.901	42.485	0.075	0.075	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.874	0.972	40.221	0.093	0.093	0.000	0.000	0.000	0.000
165	A	181	PHE	0	0.013	0.009	36.612	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	182	PHE	0	0.019	0.021	41.622	0.006	0.006	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.002	0.002	43.504	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	184	HIS	0	0.008	0.052	41.477	0.006	0.006	0.000	0.000	0.000	0.000
169	A	185	GLN	0	-0.082	-0.079	37.787	0.000	0.000	0.000	0.000	0.000	0.000
170	A	186	PRO	0	-0.042	-0.001	41.079	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.750	-0.907	39.037	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.034	-0.021	34.214	0.006	0.006	0.000	0.000	0.000	0.000
173	A	189	ASN	0	-0.008	-0.016	37.984	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	190	TYR	0	0.043	-0.010	31.158	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	191	ASP	-1	-0.827	-0.901	36.082	-0.077	-0.077	0.000	0.000	0.000	0.000
176	A	192	ASN	0	-0.053	-0.030	38.354	0.004	0.004	0.000	0.000	0.000	0.000
177	A	193	PRO	0	-0.007	-0.021	34.989	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.018	0.000	33.786	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	195	VAL	0	0.026	0.038	33.890	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	196	GLN	0	-0.068	-0.049	31.297	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.930	-0.967	27.929	-0.131	-0.131	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.030	0.016	29.224	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	199	MET	0	0.010	0.008	28.982	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.010	-0.006	23.627	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.962	-0.967	24.535	-0.133	-0.133	0.000	0.000	0.000	0.000
186	A	202	VAL	0	-0.027	-0.012	25.495	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	203	LEU	0	-0.024	-0.025	22.448	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.905	0.947	20.634	0.131	0.131	0.000	0.000	0.000	0.000
189	A	205	PHE	0	0.034	0.040	20.805	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	206	TRP	0	-0.025	-0.021	21.090	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	207	LEU	0	-0.057	-0.024	16.254	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.878	-0.932	16.411	-0.289	-0.289	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.088	-0.035	17.499	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	210	GLY	0	-0.019	-0.002	14.572	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	211	ILE	0	-0.034	0.003	14.437	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.804	-0.893	11.632	-0.943	-0.943	0.000	0.000	0.000	0.000
197	A	213	GLY	0	0.020	-0.013	14.444	-0.043	-0.043	0.000	0.000	0.000	0.000
198	A	214	PHE	0	0.003	0.002	17.541	0.023	0.023	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.843	0.940	21.226	0.208	0.208	0.000	0.000	0.000	0.000
200	A	216	LEU	0	-0.026	-0.018	23.876	0.016	0.016	0.000	0.000	0.000	0.000
201	A	217	ASP	-1	-0.788	-0.936	26.328	-0.198	-0.198	0.000	0.000	0.000	0.000
202	A	218	ALA	0	0.020	-0.011	29.765	0.007	0.007	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.006	-0.007	28.239	0.008	0.008	0.000	0.000	0.000	0.000
204	A	220	PRO	0	-0.038	-0.021	31.606	0.006	0.006	0.000	0.000	0.000	0.000
205	A	221	TYR	0	-0.013	-0.013	34.310	0.005	0.005	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.048	0.016	30.656	0.003	0.003	0.000	0.000	0.000	0.000
207	A	223	TYR	0	-0.028	-0.007	33.263	0.003	0.003	0.000	0.000	0.000	0.000
208	A	224	ALA	0	0.050	0.025	37.807	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.794	0.882	39.754	0.077	0.077	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.848	-0.929	43.848	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.024	-0.017	47.215	0.001	0.001	0.000	0.000	0.000	0.000
212	A	228	THR	0	-0.054	-0.026	43.100	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	229	ASN	0	0.078	0.030	41.806	0.001	0.001	0.000	0.000	0.000	0.000
214	A	230	CYS	0	-0.092	-0.035	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.827	-0.925	38.140	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	232	ASN	0	-0.022	-0.014	34.958	0.003	0.003	0.000	0.000	0.000	0.000
217	A	233	LEU	0	0.000	0.021	36.110	0.002	0.002	0.000	0.000	0.000	0.000
218	A	234	PRO	0	-0.001	-0.010	34.796	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.842	-0.931	33.903	-0.085	-0.085	0.000	0.000	0.000	0.000
220	A	236	THR	0	0.042	0.017	31.948	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	237	HIS	1	0.843	0.908	29.725	0.128	0.128	0.000	0.000	0.000	0.000
222	A	238	ALA	0	-0.036	-0.001	28.990	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	239	TYR	0	0.005	0.002	28.698	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	240	LEU	0	0.035	0.021	26.309	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	241	LYS	1	0.946	0.979	24.616	0.113	0.113	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.863	0.944	23.983	0.110	0.110	0.000	0.000	0.000	0.000
227	A	243	VAL	0	-0.002	-0.003	22.584	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.851	0.929	16.192	0.331	0.331	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.027	-0.006	19.144	-0.025	-0.025	0.000	0.000	0.000	0.000
230	A	246	GLU	-1	-0.842	-0.940	19.169	-0.167	-0.167	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.006	0.002	16.272	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.847	-0.923	14.706	-0.484	-0.484	0.000	0.000	0.000	0.000
233	A	249	ARG	1	0.753	0.881	14.202	0.125	0.125	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.066	-0.026	15.005	0.024	0.024	0.000	0.000	0.000	0.000
235	A	251	TYR	0	-0.045	-0.033	12.929	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	252	PRO	0	-0.032	-0.005	7.888	-0.028	-0.028	0.000	0.000	0.000	0.000
237	A	253	ASP	-1	-0.777	-0.896	6.863	-2.628	-2.628	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.867	0.964	10.255	0.714	0.714	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.046	-0.018	13.677	0.010	0.010	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.021	0.010	16.563	0.030	0.030	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.034	-0.032	19.365	0.006	0.006	0.000	0.000	0.000	0.000
242	A	258	ALA	0	0.051	0.026	22.702	0.015	0.015	0.000	0.000	0.000	0.000
243	A	259	GLH	0	-0.080	-0.035	26.348	0.000	0.000	0.000	0.000	0.000	0.000
244	A	260	ALA	0	0.034	0.009	29.173	0.009	0.009	0.000	0.000	0.000	0.000
245	A	261	ASN	0	0.011	0.022	31.749	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	262	GLN	0	0.021	-0.042	33.517	0.002	0.002	0.000	0.000	0.000	0.000
247	A	263	TRP	0	0.051	0.025	33.992	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	264	PRO	0	0.035	0.013	31.460	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	265	ALA	0	-0.096	-0.065	32.731	0.004	0.004	0.000	0.000	0.000	0.000
250	A	266	ASP	-1	-0.724	-0.848	33.941	-0.101	-0.101	0.000	0.000	0.000	0.000
251	A	267	VAL	0	-0.053	-0.016	28.596	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	268	VAL	0	-0.005	-0.003	28.069	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.877	-0.946	28.242	-0.119	-0.119	0.000	0.000	0.000	0.000
254	A	270	TYR	0	-0.041	-0.014	27.242	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	271	PHE	0	-0.034	-0.015	22.879	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	272	GLY	0	0.001	0.003	23.989	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.944	-0.984	25.481	-0.093	-0.093	0.000	0.000	0.000	0.000
258	A	274	PRO	0	-0.021	-0.028	24.310	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	275	ALA	0	-0.062	-0.021	23.869	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	276	THR	0	-0.034	-0.030	21.130	0.001	0.001	0.000	0.000	0.000	0.000
261	A	277	GLY	0	0.017	0.020	19.272	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	278	GLY	0	-0.025	-0.035	19.789	-0.033	-0.033	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.845	-0.906	19.575	-0.185	-0.185	0.000	0.000	0.000	0.000
264	A	280	GLU	-1	-0.781	-0.913	21.632	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	281	CYS	0	-0.050	-0.006	21.684	-0.026	-0.026	0.000	0.000	0.000	0.000
266	A	282	HIS	0	0.058	0.033	15.752	0.033	0.033	0.000	0.000	0.000	0.000
267	A	283	MET	0	-0.015	-0.016	18.846	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	284	ALA	0	0.038	0.026	21.485	0.013	0.013	0.000	0.000	0.000	0.000
269	A	285	PHE	0	-0.006	0.005	24.038	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	286	HIS	0	-0.019	-0.016	27.170	0.011	0.011	0.000	0.000	0.000	0.000
271	A	287	PHE	0	0.059	0.015	29.303	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	PRO	0	0.030	0.018	32.306	0.004	0.004	0.000	0.000	0.000	0.000
273	A	289	VAL	0	-0.004	0.006	29.374	0.007	0.007	0.000	0.000	0.000	0.000
274	A	290	MET	0	-0.008	0.016	32.709	0.006	0.006	0.000	0.000	0.000	0.000
275	A	291	PRO	0	0.045	0.028	34.309	0.007	0.007	0.000	0.000	0.000	0.000
276	A	292	ARG	1	0.766	0.850	35.796	0.106	0.106	0.000	0.000	0.000	0.000
277	A	293	ILE	0	0.002	-0.003	31.948	0.006	0.006	0.000	0.000	0.000	0.000
278	A	294	PHE	0	0.001	0.003	36.514	0.008	0.008	0.000	0.000	0.000	0.000
279	A	295	MET	0	0.004	-0.005	39.225	0.007	0.007	0.000	0.000	0.000	0.000
280	A	296	ALA	0	-0.043	-0.002	38.555	0.005	0.005	0.000	0.000	0.000	0.000
281	A	297	VAL	0	0.005	-0.002	38.588	0.005	0.005	0.000	0.000	0.000	0.000
282	A	298	ARG	1	0.807	0.930	41.276	0.082	0.082	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.897	0.938	44.254	0.075	0.075	0.000	0.000	0.000	0.000
284	A	300	GLU	-1	-0.837	-0.905	43.407	-0.064	-0.064	0.000	0.000	0.000	0.000
285	A	301	GLN	0	-0.044	-0.035	42.890	0.003	0.003	0.000	0.000	0.000	0.000
286	A	302	ARG	1	0.895	0.915	37.556	0.072	0.072	0.000	0.000	0.000	0.000
287	A	303	TYR	0	-0.049	-0.022	38.554	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	304	PRO	0	0.037	0.029	39.579	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	305	ILE	0	0.032	0.023	33.554	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	306	SER	0	-0.003	-0.028	34.983	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.849	-0.914	36.141	-0.093	-0.093	0.000	0.000	0.000	0.000
292	A	308	ILE	0	0.059	0.030	33.037	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	309	MET	0	-0.058	0.024	29.590	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.053	-0.012	32.338	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	311	GLN	0	-0.050	-0.025	34.989	0.004	0.004	0.000	0.000	0.000	0.000
296	A	312	THR	0	-0.043	-0.045	29.142	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	313	PRO	0	-0.009	0.003	30.592	0.001	0.001	0.000	0.000	0.000	0.000
298	A	314	LYS	1	0.936	0.971	25.564	0.115	0.115	0.000	0.000	0.000	0.000
299	A	315	ILE	0	0.004	0.000	22.706	0.009	0.009	0.000	0.000	0.000	0.000
300	A	316	PRO	0	-0.018	-0.013	21.965	0.005	0.005	0.000	0.000	0.000	0.000
301	A	317	GLU	-1	-0.914	-0.946	18.101	-0.196	-0.196	0.000	0.000	0.000	0.000
302	A	318	ASN	0	-0.011	0.003	15.762	-0.046	-0.046	0.000	0.000	0.000	0.000
303	A	319	CYS	0	-0.048	0.038	17.160	-0.055	-0.055	0.000	0.000	0.000	0.000
304	A	320	GLN	0	-0.046	-0.020	18.249	0.009	0.009	0.000	0.000	0.000	0.000
305	A	321	TRP	0	0.056	0.024	20.514	0.002	0.002	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.019	0.005	22.470	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	323	ILE	0	-0.014	-0.009	23.898	0.026	0.026	0.000	0.000	0.000	0.000
308	A	324	PHE	0	0.072	0.007	25.626	-0.016	-0.016	0.000	0.000	0.000	0.000
309	A	325	LEU	0	-0.012	-0.002	28.280	0.012	0.012	0.000	0.000	0.000	0.000
310	A	326	ARG	1	0.817	0.890	28.830	0.201	0.201	0.000	0.000	0.000	0.000
311	A	327	ASN	0	-0.001	-0.019	33.867	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	328	HIS	0	0.001	0.002	35.910	0.000	0.000	0.000	0.000	0.000	0.000
313	A	329	ASP	-1	-0.819	-0.906	32.834	-0.155	-0.155	0.000	0.000	0.000	0.000
314	A	330	GLU	-1	-0.854	-0.960	31.121	-0.173	-0.173	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.034	-0.007	31.113	0.004	0.004	0.000	0.000	0.000	0.000
316	A	332	THR	0	-0.003	0.004	35.304	0.008	0.008	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.002	0.000	37.711	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	334	GLU	-1	-0.852	-0.928	38.820	-0.096	-0.096	0.000	0.000	0.000	0.000
319	A	335	MET	0	-0.043	-0.014	37.982	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	336	VAL	0	-0.037	0.001	34.818	0.004	0.004	0.000	0.000	0.000	0.000
321	A	337	THR	0	-0.036	-0.031	37.926	0.003	0.003	0.000	0.000	0.000	0.000
322	A	338	ASP	-1	-0.813	-0.910	40.471	-0.087	-0.087	0.000	0.000	0.000	0.000
323	A	339	GLU	-1	-0.957	-0.986	42.400	-0.065	-0.065	0.000	0.000	0.000	0.000
324	A	340	GLU	-1	-0.909	-0.950	45.012	-0.061	-0.061	0.000	0.000	0.000	0.000
325	A	341	ARG	1	0.689	0.816	38.582	0.094	0.094	0.000	0.000	0.000	0.000
326	A	342	ASP	-1	-0.746	-0.843	40.756	-0.097	-0.097	0.000	0.000	0.000	0.000
327	A	343	TYR	0	0.005	-0.006	41.120	0.002	0.002	0.000	0.000	0.000	0.000
328	A	344	MET	0	-0.085	-0.045	41.801	0.004	0.004	0.000	0.000	0.000	0.000
329	A	345	TYR	0	0.043	0.053	44.329	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.015	-0.004	45.239	0.000	0.000	0.000	0.000	0.000	0.000
331	A	347	GLU	-1	-1.017	-1.039	46.045	-0.062	-0.062	0.000	0.000	0.000	0.000
332	A	348	TYR	0	0.005	0.002	40.286	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	349	ALA	0	0.055	0.036	45.590	0.000	0.000	0.000	0.000	0.000	0.000
334	A	350	LYS	1	0.827	0.918	48.830	0.062	0.062	0.000	0.000	0.000	0.000
335	A	351	ASP	-1	-0.781	-0.902	46.132	-0.076	-0.076	0.000	0.000	0.000	0.000
336	A	352	PRO	0	-0.045	-0.038	48.144	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.872	0.938	42.751	0.085	0.085	0.000	0.000	0.000	0.000
338	A	354	MET	0	-0.018	0.007	40.446	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	355	LYS	1	0.937	0.972	45.169	0.062	0.062	0.000	0.000	0.000	0.000
340	A	356	ALA	0	-0.021	-0.004	47.859	0.001	0.001	0.000	0.000	0.000	0.000
341	A	357	ASN	0	-0.047	-0.017	43.004	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	358	ILE	0	0.042	0.013	43.271	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	359	GLY	0	0.077	0.053	42.802	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	360	ILE	0	-0.035	0.001	41.840	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	361	ARG	1	0.854	0.951	32.696	0.152	0.152	0.000	0.000	0.000	0.000
346	A	362	ARG	1	0.794	0.882	38.164	0.100	0.100	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.873	0.927	32.728	0.140	0.140	0.000	0.000	0.000	0.000
348	A	364	LEU	0	-0.021	-0.001	32.333	0.008	0.008	0.000	0.000	0.000	0.000
349	A	365	ALA	0	0.031	0.006	35.666	0.006	0.006	0.000	0.000	0.000	0.000
350	A	366	PRO	0	-0.035	-0.005	38.039	0.007	0.007	0.000	0.000	0.000	0.000
351	A	367	LEU	0	-0.023	0.007	37.308	0.006	0.006	0.000	0.000	0.000	0.000
352	A	368	LEU	0	-0.062	-0.034	36.339	0.003	0.003	0.000	0.000	0.000	0.000
353	A	369	ASP	-1	-0.895	-0.935	40.720	-0.079	-0.079	0.000	0.000	0.000	0.000
354	A	370	ASN	0	-0.066	-0.047	40.310	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	371	ASP	-1	-0.825	-0.904	41.221	-0.085	-0.085	0.000	0.000	0.000	0.000
356	A	372	ARG	1	0.861	0.914	34.073	0.103	0.103	0.000	0.000	0.000	0.000
357	A	373	ASN	0	0.021	0.010	37.047	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	374	GLN	0	0.000	0.005	37.194	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	375	LEU	0	0.014	0.006	34.632	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	376	GLU	-1	-0.879	-0.922	32.742	-0.121	-0.121	0.000	0.000	0.000	0.000
361	A	377	LEU	0	-0.019	0.007	32.289	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	378	PHE	0	0.029	-0.011	32.668	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	379	THR	0	-0.008	-0.018	28.126	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	380	ALA	0	-0.011	-0.005	28.124	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	381	LEU	0	0.003	-0.005	27.933	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	382	LEU	0	-0.023	0.007	25.800	-0.008	-0.008	0.000	0.000	0.000	0.000
367	A	383	LEU	0	-0.021	-0.010	22.900	-0.022	-0.022	0.000	0.000	0.000	0.000
368	A	384	SER	0	-0.052	-0.037	23.345	-0.010	-0.010	0.000	0.000	0.000	0.000
369	A	385	LEU	0	-0.001	0.005	25.226	0.004	0.004	0.000	0.000	0.000	0.000
370	A	386	PRO	0	-0.012	-0.022	23.353	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	387	GLY	0	0.028	0.024	21.869	0.009	0.009	0.000	0.000	0.000	0.000
372	A	388	SER	0	-0.063	-0.056	17.468	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	389	PRO	0	-0.043	-0.002	20.040	0.012	0.012	0.000	0.000	0.000	0.000
374	A	390	VAL	0	-0.010	-0.009	21.812	-0.030	-0.030	0.000	0.000	0.000	0.000
375	A	391	LEU	0	-0.056	-0.034	23.625	0.026	0.026	0.000	0.000	0.000	0.000
376	A	392	TYR	0	0.022	-0.007	25.761	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	393	TYR	0	0.001	-0.019	27.923	0.007	0.007	0.000	0.000	0.000	0.000
378	A	394	GLY	0	0.061	0.011	28.848	0.013	0.013	0.000	0.000	0.000	0.000
379	A	395	ASP	-1	-0.849	-0.936	30.090	-0.152	-0.152	0.000	0.000	0.000	0.000
380	A	396	GLU	-1	-0.793	-0.856	27.636	-0.192	-0.192	0.000	0.000	0.000	0.000
381	A	397	ILE	0	-0.066	-0.045	29.841	0.006	0.006	0.000	0.000	0.000	0.000
382	A	398	GLY	0	-0.015	0.002	32.921	0.009	0.009	0.000	0.000	0.000	0.000
383	A	399	MET	0	-0.056	-0.005	34.624	0.005	0.005	0.000	0.000	0.000	0.000
384	A	400	GLY	0	0.049	0.013	36.497	0.000	0.000	0.000	0.000	0.000	0.000
385	A	401	ASP	-1	-0.757	-0.883	38.268	-0.117	-0.117	0.000	0.000	0.000	0.000
386	A	402	ASN	0	-0.019	-0.013	40.621	0.007	0.007	0.000	0.000	0.000	0.000
387	A	403	ILE	0	0.051	0.007	43.517	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	404	TRP	0	-0.042	-0.014	44.812	0.000	0.000	0.000	0.000	0.000	0.000
389	A	405	LEU	0	-0.041	-0.023	42.217	0.003	0.003	0.000	0.000	0.000	0.000
390	A	406	GLY	0	0.001	0.008	43.796	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	407	ASP	-1	-0.889	-0.944	42.305	-0.098	-0.098	0.000	0.000	0.000	0.000
392	A	408	ARG	1	0.905	0.975	36.076	0.119	0.119	0.000	0.000	0.000	0.000
393	A	409	ASP	-1	-0.805	-0.936	38.368	-0.114	-0.114	0.000	0.000	0.000	0.000
394	A	410	SER	0	-0.121	-0.045	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	411	VAL	0	0.030	0.004	34.838	0.001	0.001	0.000	0.000	0.000	0.000
396	A	412	ARG	1	0.896	0.982	33.071	0.140	0.140	0.000	0.000	0.000	0.000
397	A	413	THR	0	0.051	0.028	35.964	0.002	0.002	0.000	0.000	0.000	0.000
398	A	414	PRO	0	-0.011	0.026	35.424	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	415	MET	0	0.019	0.020	29.138	0.004	0.004	0.000	0.000	0.000	0.000
400	A	416	GLN	0	-0.047	-0.039	33.617	0.007	0.007	0.000	0.000	0.000	0.000
401	A	417	TRP	0	-0.009	-0.008	27.512	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	418	THR	0	0.012	-0.012	34.009	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	419	PRO	0	-0.005	-0.002	36.841	0.000	0.000	0.000	0.000	0.000	0.000
404	A	420	ASP	-1	-0.928	-0.955	39.486	-0.078	-0.078	0.000	0.000	0.000	0.000
405	A	421	ARG	1	0.924	0.941	41.473	0.070	0.070	0.000	0.000	0.000	0.000
406	A	422	ASN	0	0.011	-0.005	40.348	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.045	0.033	37.946	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	424	GLY	0	-0.010	0.010	36.440	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	425	PHE	0	-0.066	-0.019	33.424	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	426	SER	0	0.068	0.004	35.133	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	427	ARG	1	0.834	0.917	37.718	0.088	0.088	0.000	0.000	0.000	0.000
412	A	428	CYS	0	-0.003	0.007	40.393	0.005	0.005	0.000	0.000	0.000	0.000
413	A	429	ASP	-1	-0.941	-0.970	42.402	-0.065	-0.065	0.000	0.000	0.000	0.000
414	A	430	PRO	0	0.037	0.000	44.646	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	431	ALA	0	-0.043	-0.018	45.454	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	432	ARG	1	0.894	0.933	43.494	0.072	0.072	0.000	0.000	0.000	0.000
417	A	433	LEU	0	-0.027	0.017	39.672	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	434	TYR	0	-0.001	0.014	36.016	0.002	0.002	0.000	0.000	0.000	0.000
419	A	435	LEU	0	-0.011	-0.010	38.604	0.002	0.002	0.000	0.000	0.000	0.000
420	A	436	PRO	0	-0.025	0.000	40.994	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	437	VAL	0	0.023	0.006	39.630	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	438	ILE	0	0.019	0.022	39.442	0.006	0.006	0.000	0.000	0.000	0.000
423	A	439	MET	0	-0.038	-0.042	42.559	0.000	0.000	0.000	0.000	0.000	0.000
424	A	440	ASP	-1	-0.799	-0.902	44.809	-0.078	-0.078	0.000	0.000	0.000	0.000
425	A	441	PRO	0	-0.027	-0.013	45.796	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	442	ILE	0	-0.024	0.004	43.378	0.001	0.001	0.000	0.000	0.000	0.000
427	A	443	TYR	0	-0.031	-0.033	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	444	GLY	0	-0.017	0.009	40.831	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	445	TYR	0	0.034	0.002	39.687	0.001	0.001	0.000	0.000	0.000	0.000
430	A	446	GLN	0	-0.088	-0.036	40.603	0.001	0.001	0.000	0.000	0.000	0.000
431	A	447	ALA	0	-0.049	-0.013	42.470	0.002	0.002	0.000	0.000	0.000	0.000
432	A	448	VAL	0	-0.018	0.007	36.763	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	449	ASN	0	0.046	0.013	35.806	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	450	VAL	0	0.056	0.027	29.542	0.003	0.003	0.000	0.000	0.000	0.000
435	A	451	GLU	-1	-0.855	-0.900	32.737	-0.096	-0.096	0.000	0.000	0.000	0.000
436	A	452	ALA	0	-0.026	-0.029	34.283	0.004	0.004	0.000	0.000	0.000	0.000
437	A	453	GLN	0	0.011	-0.008	32.785	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	454	GLN	0	-0.010	-0.001	28.438	0.006	0.006	0.000	0.000	0.000	0.000
439	A	455	ARG	1	0.837	0.904	31.881	0.095	0.095	0.000	0.000	0.000	0.000
440	A	456	ASN	0	0.014	0.029	34.840	0.006	0.006	0.000	0.000	0.000	0.000
441	A	457	PRO	0	0.010	0.006	33.275	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	458	GLY	0	0.003	-0.004	33.623	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	459	SER	0	-0.033	-0.010	33.031	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	460	LEU	0	0.059	0.020	32.143	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	461	LEU	0	0.046	0.049	27.679	-0.009	-0.009	0.000	0.000	0.000	0.000
446	A	462	ASN	0	-0.058	-0.051	28.347	-0.020	-0.020	0.000	0.000	0.000	0.000
447	A	463	TRP	0	-0.040	-0.008	28.262	-0.008	-0.008	0.000	0.000	0.000	0.000
448	A	464	THR	0	0.038	-0.011	25.795	-0.007	-0.007	0.000	0.000	0.000	0.000
449	A	465	ARG	1	0.876	0.934	21.802	0.186	0.186	0.000	0.000	0.000	0.000
450	A	466	LYS	1	0.900	0.960	23.218	0.109	0.109	0.000	0.000	0.000	0.000
451	A	467	MET	0	-0.002	0.008	23.899	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	468	ILE	0	0.009	0.007	19.621	-0.010	-0.010	0.000	0.000	0.000	0.000
453	A	469	GLU	-1	-0.949	-0.962	19.330	-0.227	-0.227	0.000	0.000	0.000	0.000
454	A	470	ILE	0	-0.059	-0.049	19.585	-0.006	-0.006	0.000	0.000	0.000	0.000
455	A	471	ARG	1	0.898	0.937	18.022	0.335	0.335	0.000	0.000	0.000	0.000
456	A	472	LYS	1	0.885	0.935	13.776	0.479	0.479	0.000	0.000	0.000	0.000
457	A	473	ARG	1	0.869	0.944	15.404	0.156	0.156	0.000	0.000	0.000	0.000
458	A	474	HIS	1	0.795	0.902	17.329	0.213	0.213	0.000	0.000	0.000	0.000
459	A	475	PRO	0	0.084	0.034	13.592	-0.005	-0.005	0.000	0.000	0.000	0.000
460	A	476	VAL	0	0.036	0.026	15.725	-0.015	-0.015	0.000	0.000	0.000	0.000
461	A	477	PHE	0	-0.040	-0.015	18.814	0.011	0.011	0.000	0.000	0.000	0.000
462	A	478	GLY	0	-0.034	0.000	17.291	0.010	0.010	0.000	0.000	0.000	0.000
463	A	479	LEU	0	-0.026	-0.016	12.718	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	480	GLY	0	-0.006	0.009	17.251	0.024	0.024	0.000	0.000	0.000	0.000
465	A	481	SER	0	-0.051	-0.016	20.345	-0.006	-0.006	0.000	0.000	0.000	0.000
466	A	482	TYR	0	0.061	0.006	23.805	-0.006	-0.006	0.000	0.000	0.000	0.000
467	A	483	VAL	0	-0.005	0.008	26.872	0.007	0.007	0.000	0.000	0.000	0.000
468	A	484	GLU	-1	-0.835	-0.912	30.237	-0.094	-0.094	0.000	0.000	0.000	0.000
469	A	485	LEU	0	-0.048	-0.032	33.230	0.006	0.006	0.000	0.000	0.000	0.000
470	A	486	PRO	0	-0.004	0.010	35.688	0.000	0.000	0.000	0.000	0.000	0.000
471	A	487	ALA	0	0.054	0.002	39.338	0.001	0.001	0.000	0.000	0.000	0.000
472	A	488	SER	0	-0.013	0.003	41.488	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	489	ASN	0	-0.032	-0.038	43.077	0.000	0.000	0.000	0.000	0.000	0.000
474	A	490	PRO	0	0.035	0.012	42.460	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	491	SER	0	0.012	0.013	42.325	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	492	VAL	0	-0.008	0.013	37.927	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	493	LEU	0	0.006	0.014	33.060	0.003	0.003	0.000	0.000	0.000	0.000
478	A	494	ALA	0	0.010	0.002	33.979	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	495	PHE	0	0.020	0.009	27.149	0.003	0.003	0.000	0.000	0.000	0.000
480	A	496	VAL	0	0.016	0.010	27.523	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	497	ARG	1	0.798	0.923	21.659	0.212	0.212	0.000	0.000	0.000	0.000
482	A	498	GLU	-1	-0.811	-0.890	23.136	-0.079	-0.079	0.000	0.000	0.000	0.000
483	A	499	TYR	0	0.040	-0.002	13.142	0.002	0.002	0.000	0.000	0.000	0.000
484	A	500	GLY	0	-0.001	0.007	18.598	-0.003	-0.003	0.000	0.000	0.000	0.000
485	A	501	ASP	-1	-0.959	-0.979	19.053	-0.045	-0.045	0.000	0.000	0.000	0.000
486	A	502	ASP	-1	-0.807	-0.890	18.323	-0.202	-0.202	0.000	0.000	0.000	0.000
487	A	503	ARG	1	0.897	0.918	20.468	0.063	0.063	0.000	0.000	0.000	0.000
488	A	504	VAL	0	-0.008	-0.001	22.980	0.006	0.006	0.000	0.000	0.000	0.000
489	A	505	LEU	0	-0.017	-0.012	25.675	0.003	0.003	0.000	0.000	0.000	0.000
490	A	506	CYS	0	-0.052	-0.017	27.547	-0.005	-0.005	0.000	0.000	0.000	0.000
491	A	507	VAL	0	0.020	0.010	30.198	0.005	0.005	0.000	0.000	0.000	0.000
492	A	508	ASN	0	0.019	-0.006	31.708	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	509	ASN	0	-0.022	-0.022	35.392	0.005	0.005	0.000	0.000	0.000	0.000
494	A	510	LEU	0	0.023	0.011	37.195	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	511	SER	0	-0.001	0.017	40.412	0.002	0.002	0.000	0.000	0.000	0.000
496	A	512	ARG	1	0.930	0.969	42.981	0.060	0.060	0.000	0.000	0.000	0.000
497	A	513	PHE	0	-0.071	-0.049	45.107	0.002	0.002	0.000	0.000	0.000	0.000
498	A	514	PRO	0	0.004	-0.016	44.512	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	515	GLN	0	0.004	0.026	42.806	0.004	0.004	0.000	0.000	0.000	0.000
500	A	516	PRO	0	-0.010	0.021	42.999	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	517	VAL	0	0.026	0.006	38.507	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	518	GLU	-1	-0.923	-0.961	41.291	-0.043	-0.043	0.000	0.000	0.000	0.000
503	A	519	LEU	0	-0.017	-0.013	35.643	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	520	ASP	-1	-0.822	-0.911	39.070	-0.041	-0.041	0.000	0.000	0.000	0.000
505	A	521	LEU	0	0.016	0.002	33.570	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	522	ARG	1	0.947	0.968	35.428	0.036	0.036	0.000	0.000	0.000	0.000
507	A	523	ARG	1	0.796	0.908	27.548	0.068	0.068	0.000	0.000	0.000	0.000
508	A	524	PHE	0	-0.015	-0.032	28.277	0.000	0.000	0.000	0.000	0.000	0.000
509	A	525	GLH	0	-0.007	-0.003	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	526	GLY	0	-0.042	-0.019	34.752	0.003	0.003	0.000	0.000	0.000	0.000
511	A	527	CYS	0	-0.068	-0.028	31.001	0.001	0.001	0.000	0.000	0.000	0.000
512	A	528	THR	0	0.015	-0.001	31.702	0.001	0.001	0.000	0.000	0.000	0.000
513	A	529	PRO	0	-0.027	0.004	30.730	-0.004	-0.004	0.000	0.000	0.000	0.000
514	A	530	VAL	0	0.021	0.008	27.996	0.004	0.004	0.000	0.000	0.000	0.000
515	A	531	GLU	-1	-0.806	-0.876	28.682	-0.113	-0.113	0.000	0.000	0.000	0.000
516	A	532	CYS	0	-0.063	-0.024	25.976	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	533	MET	0	-0.034	-0.023	27.350	-0.007	-0.007	0.000	0.000	0.000	0.000
518	A	534	GLY	0	-0.034	-0.033	29.461	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	535	GLY	0	-0.020	0.002	29.083	0.005	0.005	0.000	0.000	0.000	0.000
520	A	536	VAL	0	-0.013	-0.003	29.828	0.007	0.007	0.000	0.000	0.000	0.000
521	A	537	GLN	0	-0.017	-0.018	30.675	-0.001	-0.001	0.000	0.000	0.000	0.000
522	A	538	PHE	0	-0.007	-0.002	33.746	0.003	0.003	0.000	0.000	0.000	0.000
523	A	539	PRO	0	-0.007	-0.003	35.957	0.003	0.003	0.000	0.000	0.000	0.000
524	A	540	ALA	0	0.047	0.039	36.203	-0.003	-0.003	0.000	0.000	0.000	0.000
525	A	541	ILE	0	-0.016	0.001	33.364	0.000	0.000	0.000	0.000	0.000	0.000
526	A	542	GLY	0	0.018	0.012	37.288	0.004	0.004	0.000	0.000	0.000	0.000
527	A	543	GLU	-1	-0.891	-0.945	39.873	-0.026	-0.026	0.000	0.000	0.000	0.000
528	A	544	LEU	0	-0.071	-0.037	42.332	0.000	0.000	0.000	0.000	0.000	0.000
529	A	545	PRO	0	0.010	0.007	41.853	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	546	TYR	0	-0.040	-0.038	37.162	0.000	0.000	0.000	0.000	0.000	0.000
531	A	547	LEU	0	0.014	0.008	40.517	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	548	LEU	0	-0.022	-0.005	35.554	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	549	THR	0	0.023	-0.003	39.929	0.002	0.002	0.000	0.000	0.000	0.000
534	A	550	LEU	0	-0.024	0.008	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	551	PRO	0	0.031	0.020	39.249	0.004	0.004	0.000	0.000	0.000	0.000
536	A	552	GLY	0	0.001	0.008	41.217	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	553	HIS	0	0.003	-0.013	39.131	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	554	GLY	0	0.016	0.029	37.505	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	555	PHE	0	0.016	-0.021	29.724	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	556	TYR	0	-0.038	-0.022	32.552	0.002	0.002	0.000	0.000	0.000	0.000
541	A	557	TRP	0	0.020	0.005	24.089	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	558	PHE	0	0.003	-0.005	29.086	0.003	0.003	0.000	0.000	0.000	0.000
543	A	559	VAL	0	0.039	0.013	23.904	-0.009	-0.009	0.000	0.000	0.000	0.000
544	A	560	LEU	0	-0.014	0.002	26.078	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:PRO)