FMO DATABASE

FMODB ID: 6GNKZ

Calculation Name: 5H2T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

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	-12577512.922915
FMO2-HF: Nuclear repulsion	12354794.417757
FMO2-HF: Total energy	-222718.505157
FMO2-MP2: Total energy	-223365.506569

3D Structure Molmil

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	-2.815	-0.027	-0.949	-1.21	0.005

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 : -0.006

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	-0.846	-0.935	3.785	-3.026	-0.841	-0.027	-0.949	-1.210	0.005
4	A	20	PRO	0	-0.007	-0.013	6.144	0.299	0.299	0.000	0.000	0.000	0.000
5	A	21	TYR	0	0.006	0.002	9.567	0.161	0.161	0.000	0.000	0.000	0.000
6	A	22	TRP	0	0.003	0.003	8.971	0.156	0.156	0.000	0.000	0.000	0.000
7	A	23	TYR	0	-0.021	-0.027	10.548	0.082	0.082	0.000	0.000	0.000	0.000
8	A	24	LYS	1	0.871	0.947	13.515	0.468	0.468	0.000	0.000	0.000	0.000
9	A	25	HIS	1	0.811	0.911	8.929	1.184	1.184	0.000	0.000	0.000	0.000
10	A	26	ALA	0	-0.027	0.002	14.160	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	27	VAL	0	-0.001	-0.009	15.452	0.067	0.067	0.000	0.000	0.000	0.000
12	A	28	PHE	0	0.016	-0.009	17.232	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	29	TYR	0	-0.046	-0.059	20.403	0.036	0.036	0.000	0.000	0.000	0.000
14	A	30	GLU	-1	-0.740	-0.848	22.856	-0.235	-0.235	0.000	0.000	0.000	0.000
15	A	31	VAL	0	-0.007	-0.015	24.173	0.020	0.020	0.000	0.000	0.000	0.000
16	A	32	LEU	0	0.038	0.034	26.809	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	33	VAL	0	0.023	0.008	26.346	0.005	0.005	0.000	0.000	0.000	0.000
18	A	34	ARG	1	0.930	0.981	28.960	0.135	0.135	0.000	0.000	0.000	0.000
19	A	35	GLY	0	0.033	0.015	31.831	0.010	0.010	0.000	0.000	0.000	0.000
20	A	36	PHE	0	-0.016	-0.011	25.694	0.001	0.001	0.000	0.000	0.000	0.000
21	A	37	SER	0	-0.020	-0.028	29.548	0.005	0.005	0.000	0.000	0.000	0.000
22	A	38	ASP	-1	-0.698	-0.802	31.291	-0.118	-0.118	0.000	0.000	0.000	0.000
23	A	39	SER	0	-0.112	-0.058	31.087	0.004	0.004	0.000	0.000	0.000	0.000
24	A	40	ASN	0	-0.064	-0.047	33.233	0.010	0.010	0.000	0.000	0.000	0.000
25	A	41	ASP	-1	-0.867	-0.925	35.899	-0.092	-0.092	0.000	0.000	0.000	0.000
26	A	42	ASP	-1	-0.908	-0.952	37.715	-0.099	-0.099	0.000	0.000	0.000	0.000
27	A	43	GLY	0	-0.072	-0.033	38.849	0.003	0.003	0.000	0.000	0.000	0.000
28	A	44	THR	0	-0.005	-0.021	35.082	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	45	GLY	0	-0.035	-0.006	32.638	0.000	0.000	0.000	0.000	0.000	0.000
30	A	46	ASP	-1	-0.702	-0.845	30.160	-0.151	-0.151	0.000	0.000	0.000	0.000
31	A	47	LEU	0	0.024	-0.011	24.371	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	48	ARG	1	0.789	0.871	24.974	0.157	0.157	0.000	0.000	0.000	0.000
33	A	49	GLY	0	0.021	-0.005	27.030	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	50	LEU	0	-0.052	-0.036	23.026	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	51	ILE	0	0.004	-0.002	21.853	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	52	ASN	0	-0.054	-0.032	23.133	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	53	ARG	1	0.862	0.953	25.260	0.167	0.167	0.000	0.000	0.000	0.000
38	A	54	LEU	0	0.018	0.009	18.760	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	55	ASP	-1	-0.923	-0.960	20.630	-0.237	-0.237	0.000	0.000	0.000	0.000
40	A	56	TYR	0	-0.048	-0.052	22.134	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	57	LEU	0	0.023	0.003	20.693	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	58	GLN	0	0.018	0.010	15.248	0.007	0.007	0.000	0.000	0.000	0.000
43	A	59	TRP	0	-0.059	-0.023	19.121	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	60	LEU	0	-0.023	-0.002	21.831	0.012	0.012	0.000	0.000	0.000	0.000
45	A	61	GLY	0	0.029	0.020	18.408	0.009	0.009	0.000	0.000	0.000	0.000
46	A	62	ILE	0	-0.062	-0.012	18.025	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.816	-0.896	14.054	-0.682	-0.682	0.000	0.000	0.000	0.000
48	A	64	CYS	0	-0.044	-0.018	14.458	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	65	ILE	0	0.014	0.023	16.791	0.058	0.058	0.000	0.000	0.000	0.000
50	A	66	TRP	0	-0.054	-0.050	19.483	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	67	LEU	0	-0.029	-0.019	21.911	0.024	0.024	0.000	0.000	0.000	0.000
52	A	68	LEU	0	0.014	0.008	24.386	0.002	0.002	0.000	0.000	0.000	0.000
53	A	69	PRO	0	-0.041	-0.018	27.723	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	70	ILE	0	0.039	0.017	25.121	0.008	0.008	0.000	0.000	0.000	0.000
55	A	71	TYR	0	-0.029	-0.039	25.913	0.007	0.007	0.000	0.000	0.000	0.000
56	A	72	GLN	0	0.056	0.048	30.833	0.007	0.007	0.000	0.000	0.000	0.000
57	A	73	SER	0	0.022	-0.018	34.199	0.000	0.000	0.000	0.000	0.000	0.000
58	A	74	PRO	0	-0.047	-0.022	36.701	0.002	0.002	0.000	0.000	0.000	0.000
59	A	75	LEU	0	-0.043	-0.011	35.678	0.002	0.002	0.000	0.000	0.000	0.000
60	A	76	ARG	1	0.879	0.935	39.266	0.085	0.085	0.000	0.000	0.000	0.000
61	A	77	ASP	-1	-0.788	-0.885	38.845	-0.114	-0.114	0.000	0.000	0.000	0.000
62	A	78	GLY	0	0.012	0.015	36.769	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	79	GLY	0	-0.001	0.001	34.410	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	80	TYR	0	-0.040	-0.017	30.914	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	81	ASP	-1	-0.794	-0.904	34.594	-0.111	-0.111	0.000	0.000	0.000	0.000
66	A	82	ILE	0	0.023	0.028	30.642	0.003	0.003	0.000	0.000	0.000	0.000
67	A	83	SER	0	-0.029	-0.030	34.862	0.008	0.008	0.000	0.000	0.000	0.000
68	A	84	ASP	-1	-0.800	-0.930	32.639	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	85	TYR	0	0.006	-0.011	29.195	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.056	-0.013	27.587	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	87	LYS	1	0.891	0.948	29.076	0.108	0.108	0.000	0.000	0.000	0.000
72	A	88	ILE	0	-0.001	0.002	25.687	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	89	LEU	0	-0.029	-0.008	30.191	0.012	0.012	0.000	0.000	0.000	0.000
74	A	90	PRO	0	0.000	-0.007	32.679	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	91	GLU	-1	-0.862	-0.936	34.285	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	92	PHE	0	-0.035	-0.022	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.039	0.031	29.737	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.872	-0.939	28.603	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	95	LEU	0	-0.011	-0.025	25.516	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	96	GLY	0	-0.027	-0.006	24.236	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	97	ASP	-1	-0.794	-0.899	23.927	-0.176	-0.176	0.000	0.000	0.000	0.000
82	A	98	PHE	0	-0.002	-0.009	19.994	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	99	VAL	0	0.000	0.002	19.076	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	100	GLU	-1	-0.816	-0.882	18.765	-0.218	-0.218	0.000	0.000	0.000	0.000
85	A	101	LEU	0	-0.009	-0.008	19.291	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	102	VAL	0	-0.024	-0.007	14.983	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	103	ASP	-1	-0.899	-0.942	14.625	-0.459	-0.459	0.000	0.000	0.000	0.000
88	A	104	GLU	-1	-0.804	-0.888	14.631	-0.337	-0.337	0.000	0.000	0.000	0.000
89	A	105	ALA	0	-0.012	0.005	15.766	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	106	HIS	1	0.854	0.912	10.741	0.719	0.719	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.822	0.905	10.924	0.209	0.209	0.000	0.000	0.000	0.000
92	A	108	ARG	1	0.741	0.860	12.706	0.340	0.340	0.000	0.000	0.000	0.000
93	A	109	GLY	0	-0.057	-0.019	10.349	0.011	0.011	0.000	0.000	0.000	0.000
94	A	110	ILE	0	-0.069	-0.027	11.390	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	111	ARG	1	0.914	0.970	7.461	1.717	1.717	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.013	-0.015	13.744	0.080	0.080	0.000	0.000	0.000	0.000
97	A	113	ILE	0	-0.008	0.005	16.831	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	114	ALA	0	0.035	0.011	19.207	0.024	0.024	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.714	-0.822	22.903	-0.244	-0.244	0.000	0.000	0.000	0.000
100	A	116	LEU	0	-0.009	0.011	25.162	0.005	0.005	0.000	0.000	0.000	0.000
101	A	117	VAL	0	0.014	0.023	27.491	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	118	MET	0	0.001	0.012	27.489	0.002	0.002	0.000	0.000	0.000	0.000
103	A	119	ASN	0	0.005	0.018	30.820	0.008	0.008	0.000	0.000	0.000	0.000
104	A	120	HIS	0	0.036	0.027	34.413	0.009	0.009	0.000	0.000	0.000	0.000
105	A	121	THR	0	0.020	0.025	35.037	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	122	SER	0	-0.009	-0.012	37.096	0.007	0.007	0.000	0.000	0.000	0.000
107	A	123	ASP	-1	-0.815	-0.906	39.619	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	124	GLN	0	-0.075	-0.052	41.136	0.005	0.005	0.000	0.000	0.000	0.000
109	A	125	HIS	0	-0.020	-0.004	34.173	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	126	PRO	0	-0.003	-0.003	37.872	0.005	0.005	0.000	0.000	0.000	0.000
111	A	127	TRP	0	0.013	0.004	32.192	0.004	0.004	0.000	0.000	0.000	0.000
112	A	128	PHE	0	0.032	0.029	39.842	0.004	0.004	0.000	0.000	0.000	0.000
113	A	129	GLN	0	0.013	-0.012	42.474	0.008	0.008	0.000	0.000	0.000	0.000
114	A	130	ALA	0	-0.014	0.005	42.766	0.004	0.004	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.027	-0.010	42.905	0.003	0.003	0.000	0.000	0.000	0.000
116	A	132	ARG	1	0.772	0.866	44.954	0.063	0.063	0.000	0.000	0.000	0.000
117	A	133	THR	0	-0.059	-0.044	47.841	0.003	0.003	0.000	0.000	0.000	0.000
118	A	134	ASP	-1	-0.922	-0.969	47.435	-0.042	-0.042	0.000	0.000	0.000	0.000
119	A	135	PRO	0	-0.028	-0.009	47.323	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	136	ASP	-1	-0.914	-0.951	47.691	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	137	GLY	0	-0.020	0.006	45.744	0.001	0.001	0.000	0.000	0.000	0.000
122	A	138	PRO	0	-0.050	-0.047	40.628	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	139	TYR	0	0.019	0.001	36.593	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	140	GLY	0	0.032	0.051	41.532	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	141	ASP	-1	-0.872	-0.927	42.749	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	142	PHE	0	-0.024	-0.027	35.404	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	143	TYR	0	0.017	0.002	38.563	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	144	MET	0	-0.018	-0.002	39.720	0.006	0.006	0.000	0.000	0.000	0.000
129	A	145	TRP	0	0.027	0.017	43.846	0.001	0.001	0.000	0.000	0.000	0.000
130	A	146	SER	0	-0.079	-0.055	47.461	0.002	0.002	0.000	0.000	0.000	0.000
131	A	147	ASP	-1	-0.861	-0.912	50.769	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	148	THR	0	-0.111	-0.098	53.666	0.001	0.001	0.000	0.000	0.000	0.000
133	A	149	ASP	-1	-0.858	-0.934	52.916	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	150	ASP	-1	-0.875	-0.906	53.576	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	151	LYS	1	0.858	0.951	48.211	0.054	0.054	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.019	-0.021	44.707	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	153	PRO	0	0.013	0.010	48.238	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	154	ASP	-1	-0.926	-0.953	48.161	-0.057	-0.057	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.052	-0.015	44.780	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	156	ARG	1	0.833	0.874	41.274	0.096	0.096	0.000	0.000	0.000	0.000
141	A	157	ILE	0	0.019	0.012	45.847	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	158	ILE	0	-0.041	-0.014	40.130	0.001	0.001	0.000	0.000	0.000	0.000
143	A	159	PHE	0	0.015	0.010	40.031	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	160	VAL	0	0.031	0.008	45.775	0.003	0.003	0.000	0.000	0.000	0.000
145	A	161	ASP	-1	-0.954	-0.965	48.994	-0.071	-0.071	0.000	0.000	0.000	0.000
146	A	162	THR	0	-0.116	-0.065	47.971	0.001	0.001	0.000	0.000	0.000	0.000
147	A	163	GLU	-1	-0.821	-0.898	46.776	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	164	VAL	0	-0.014	-0.004	50.095	0.001	0.001	0.000	0.000	0.000	0.000
149	A	165	SER	0	0.022	0.009	51.447	0.001	0.001	0.000	0.000	0.000	0.000
150	A	166	ASN	0	-0.002	0.006	46.360	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	167	TRP	0	-0.038	-0.033	47.080	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	168	THR	0	-0.001	0.005	49.142	0.000	0.000	0.000	0.000	0.000	0.000
153	A	169	TYR	0	-0.035	0.000	50.553	0.000	0.000	0.000	0.000	0.000	0.000
154	A	170	ASP	-1	-0.761	-0.870	49.891	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	171	PRO	0	-0.040	-0.029	52.163	0.002	0.002	0.000	0.000	0.000	0.000
156	A	172	VAL	0	-0.076	-0.033	51.685	0.002	0.002	0.000	0.000	0.000	0.000
157	A	173	ARG	1	0.825	0.922	46.756	0.056	0.056	0.000	0.000	0.000	0.000
158	A	174	GLY	0	-0.026	-0.012	52.348	0.002	0.002	0.000	0.000	0.000	0.000
159	A	175	GLN	0	-0.040	-0.035	50.831	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	176	TYR	0	0.019	0.013	51.105	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	177	TYR	0	-0.049	-0.044	45.255	0.001	0.001	0.000	0.000	0.000	0.000
162	A	178	TRP	0	0.041	0.003	41.855	0.002	0.002	0.000	0.000	0.000	0.000
163	A	179	HIS	1	0.836	0.902	42.594	0.074	0.074	0.000	0.000	0.000	0.000
164	A	180	ARG	1	0.857	0.947	40.364	0.093	0.093	0.000	0.000	0.000	0.000
165	A	181	PHE	0	-0.006	0.000	36.601	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	182	PHE	0	0.023	0.023	41.661	0.006	0.006	0.000	0.000	0.000	0.000
167	A	183	SER	0	-0.018	-0.022	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	184	HIS	0	0.000	0.036	41.633	0.006	0.006	0.000	0.000	0.000	0.000
169	A	185	GLN	0	-0.085	-0.083	37.904	0.000	0.000	0.000	0.000	0.000	0.000
170	A	186	PRO	0	-0.031	0.003	41.307	0.000	0.000	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.749	-0.908	39.093	-0.103	-0.103	0.000	0.000	0.000	0.000
172	A	188	LEU	0	-0.033	-0.015	34.326	0.006	0.006	0.000	0.000	0.000	0.000
173	A	189	ASN	0	-0.023	-0.026	37.888	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	190	TYR	0	0.044	-0.011	31.076	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	191	ASP	-1	-0.794	-0.860	36.022	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	192	ASN	0	-0.051	-0.025	38.306	0.005	0.005	0.000	0.000	0.000	0.000
177	A	193	PRO	0	0.000	-0.017	34.951	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	194	ALA	0	0.009	-0.002	33.744	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	195	VAL	0	0.025	0.037	33.830	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	196	GLN	0	-0.052	-0.037	31.239	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	197	GLU	-1	-0.830	-0.904	27.431	-0.124	-0.124	0.000	0.000	0.000	0.000
182	A	198	ALA	0	0.022	0.020	29.164	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	199	MET	0	0.007	0.010	28.989	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	200	LEU	0	-0.003	-0.005	23.656	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	201	GLU	-1	-0.982	-0.974	24.459	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	202	VAL	0	-0.023	-0.012	25.408	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	203	LEU	0	-0.012	-0.018	22.355	-0.017	-0.017	0.000	0.000	0.000	0.000
188	A	204	ARG	1	0.831	0.885	20.540	0.116	0.116	0.000	0.000	0.000	0.000
189	A	205	PHE	0	0.039	0.040	20.712	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	206	TRP	0	-0.024	-0.024	21.412	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	207	LEU	0	-0.063	-0.023	16.319	-0.039	-0.039	0.000	0.000	0.000	0.000
192	A	208	ASP	-1	-0.863	-0.906	16.505	-0.273	-0.273	0.000	0.000	0.000	0.000
193	A	209	LEU	0	-0.080	-0.030	17.663	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	210	GLY	0	-0.013	0.000	14.937	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	211	ILE	0	-0.024	0.004	14.740	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	212	ASP	-1	-0.789	-0.884	11.851	-0.953	-0.953	0.000	0.000	0.000	0.000
197	A	213	GLY	0	0.028	-0.011	14.666	-0.044	-0.044	0.000	0.000	0.000	0.000
198	A	214	PHE	0	0.006	0.001	17.741	0.023	0.023	0.000	0.000	0.000	0.000
199	A	215	ARG	1	0.834	0.929	21.405	0.208	0.208	0.000	0.000	0.000	0.000
200	A	216	LEU	0	-0.032	-0.025	23.755	0.016	0.016	0.000	0.000	0.000	0.000
201	A	217	ASP	-1	-0.795	-0.942	26.493	-0.195	-0.195	0.000	0.000	0.000	0.000
202	A	218	ALA	0	0.008	-0.007	29.917	0.008	0.008	0.000	0.000	0.000	0.000
203	A	219	VAL	0	0.020	-0.005	28.255	0.008	0.008	0.000	0.000	0.000	0.000
204	A	220	PRO	0	-0.052	-0.024	31.614	0.006	0.006	0.000	0.000	0.000	0.000
205	A	221	TYR	0	0.001	-0.006	34.303	0.005	0.005	0.000	0.000	0.000	0.000
206	A	222	LEU	0	-0.045	0.020	30.523	0.003	0.003	0.000	0.000	0.000	0.000
207	A	223	TYR	0	-0.042	-0.016	33.103	0.004	0.004	0.000	0.000	0.000	0.000
208	A	224	ALA	0	0.033	0.015	37.724	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	225	ARG	1	0.744	0.818	39.450	0.075	0.075	0.000	0.000	0.000	0.000
210	A	226	GLU	-1	-0.814	-0.916	43.776	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	227	GLY	0	-0.020	-0.013	47.149	0.001	0.001	0.000	0.000	0.000	0.000
212	A	228	THR	0	-0.060	-0.029	43.051	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	229	ASN	0	0.092	0.036	41.468	0.002	0.002	0.000	0.000	0.000	0.000
214	A	230	CYS	0	-0.079	-0.022	41.433	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	231	GLU	-1	-0.819	-0.914	38.254	-0.103	-0.103	0.000	0.000	0.000	0.000
216	A	232	ASN	0	-0.001	0.014	34.728	0.001	0.001	0.000	0.000	0.000	0.000
217	A	233	LEU	0	-0.003	0.023	36.110	0.002	0.002	0.000	0.000	0.000	0.000
218	A	234	PRO	0	0.001	-0.012	34.758	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	235	GLU	-1	-0.834	-0.912	33.857	-0.081	-0.081	0.000	0.000	0.000	0.000
220	A	236	THR	0	0.039	0.013	31.836	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	237	HIS	1	0.797	0.869	29.693	0.126	0.126	0.000	0.000	0.000	0.000
222	A	238	ALA	0	-0.035	-0.003	28.935	-0.008	-0.008	0.000	0.000	0.000	0.000
223	A	239	TYR	0	-0.001	-0.012	28.576	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	240	LEU	0	0.032	0.023	26.242	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	241	LYS	1	0.819	0.906	24.572	0.121	0.121	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.839	0.936	23.952	0.104	0.104	0.000	0.000	0.000	0.000
227	A	243	VAL	0	-0.017	-0.013	22.534	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	244	ARG	1	0.809	0.896	16.430	0.313	0.313	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.023	-0.006	19.104	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	246	GLU	-1	-0.790	-0.882	19.163	-0.144	-0.144	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.001	0.002	16.201	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.831	-0.907	14.680	-0.457	-0.457	0.000	0.000	0.000	0.000
233	A	249	ARG	1	0.723	0.851	14.201	0.113	0.113	0.000	0.000	0.000	0.000
234	A	250	LEU	0	-0.056	-0.020	15.030	0.032	0.032	0.000	0.000	0.000	0.000
235	A	251	TYR	0	-0.056	-0.058	12.879	-0.021	-0.021	0.000	0.000	0.000	0.000
236	A	252	PRO	0	-0.041	-0.012	7.812	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	253	ASP	-1	-0.793	-0.902	6.544	-2.658	-2.658	0.000	0.000	0.000	0.000
238	A	254	ARG	1	0.868	0.961	10.141	0.660	0.660	0.000	0.000	0.000	0.000
239	A	255	VAL	0	-0.051	-0.020	13.694	0.011	0.011	0.000	0.000	0.000	0.000
240	A	256	LEU	0	0.025	0.012	16.687	0.029	0.029	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.033	-0.029	19.564	0.006	0.006	0.000	0.000	0.000	0.000
242	A	258	ALA	0	0.052	0.027	22.756	0.015	0.015	0.000	0.000	0.000	0.000
243	A	259	GLH	0	-0.081	-0.064	26.403	0.005	0.005	0.000	0.000	0.000	0.000
244	A	260	ALA	0	0.032	0.014	29.226	0.009	0.009	0.000	0.000	0.000	0.000
245	A	261	ASN	0	-0.002	0.015	31.805	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	262	GLN	0	0.028	-0.028	33.574	0.004	0.004	0.000	0.000	0.000	0.000
247	A	263	TRP	0	0.068	0.032	34.049	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	264	PRO	0	0.032	0.012	31.420	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	265	ALA	0	-0.095	-0.059	32.790	0.004	0.004	0.000	0.000	0.000	0.000
250	A	266	ASP	-1	-0.734	-0.840	34.000	-0.102	-0.102	0.000	0.000	0.000	0.000
251	A	267	VAL	0	-0.036	-0.006	28.588	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	268	VAL	0	-0.002	-0.007	28.060	-0.010	-0.010	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.826	-0.902	28.300	-0.120	-0.120	0.000	0.000	0.000	0.000
254	A	270	TYR	0	-0.049	-0.038	27.327	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	271	PHE	0	-0.036	-0.014	23.091	-0.014	-0.014	0.000	0.000	0.000	0.000
256	A	272	GLY	0	0.002	-0.001	23.978	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	273	ASP	-1	-0.922	-0.970	25.442	-0.089	-0.089	0.000	0.000	0.000	0.000
258	A	274	PRO	0	-0.019	-0.019	24.301	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	275	ALA	0	-0.055	-0.019	23.875	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	276	THR	0	-0.037	-0.031	21.109	0.001	0.001	0.000	0.000	0.000	0.000
261	A	277	GLY	0	0.017	0.012	19.276	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	278	GLY	0	-0.003	-0.024	19.794	-0.035	-0.035	0.000	0.000	0.000	0.000
263	A	279	ASP	-1	-0.792	-0.872	19.557	-0.173	-0.173	0.000	0.000	0.000	0.000
264	A	280	GLU	-1	-0.742	-0.891	21.604	-0.149	-0.149	0.000	0.000	0.000	0.000
265	A	281	CYS	0	-0.038	0.006	21.684	-0.025	-0.025	0.000	0.000	0.000	0.000
266	A	282	HIS	0	0.051	0.028	15.860	0.040	0.040	0.000	0.000	0.000	0.000
267	A	283	MET	0	-0.018	-0.016	18.984	-0.020	-0.020	0.000	0.000	0.000	0.000
268	A	284	ALA	0	0.029	0.029	21.542	0.014	0.014	0.000	0.000	0.000	0.000
269	A	285	PHE	0	-0.013	0.003	24.208	-0.011	-0.011	0.000	0.000	0.000	0.000
270	A	286	HIS	0	-0.017	-0.024	27.227	0.013	0.013	0.000	0.000	0.000	0.000
271	A	287	PHE	0	0.053	0.010	29.360	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	288	PRO	0	0.031	0.022	32.361	0.004	0.004	0.000	0.000	0.000	0.000
273	A	289	VAL	0	-0.010	0.001	29.482	0.006	0.006	0.000	0.000	0.000	0.000
274	A	290	MET	0	-0.005	0.021	32.763	0.005	0.005	0.000	0.000	0.000	0.000
275	A	291	PRO	0	0.045	0.026	34.361	0.007	0.007	0.000	0.000	0.000	0.000
276	A	292	ARG	1	0.744	0.838	35.956	0.108	0.108	0.000	0.000	0.000	0.000
277	A	293	ILE	0	0.008	0.000	31.892	0.006	0.006	0.000	0.000	0.000	0.000
278	A	294	PHE	0	-0.026	-0.005	36.565	0.007	0.007	0.000	0.000	0.000	0.000
279	A	295	MET	0	0.001	-0.006	39.274	0.007	0.007	0.000	0.000	0.000	0.000
280	A	296	ALA	0	-0.033	-0.002	38.567	0.005	0.005	0.000	0.000	0.000	0.000
281	A	297	VAL	0	0.013	0.000	38.605	0.005	0.005	0.000	0.000	0.000	0.000
282	A	298	ARG	1	0.769	0.877	41.323	0.086	0.086	0.000	0.000	0.000	0.000
283	A	299	ARG	1	0.841	0.906	44.307	0.077	0.077	0.000	0.000	0.000	0.000
284	A	300	GLU	-1	-0.802	-0.846	43.419	-0.068	-0.068	0.000	0.000	0.000	0.000
285	A	301	GLN	0	-0.035	-0.015	42.965	0.004	0.004	0.000	0.000	0.000	0.000
286	A	302	ARG	1	0.887	0.905	37.622	0.078	0.078	0.000	0.000	0.000	0.000
287	A	303	TYR	0	-0.001	-0.009	38.605	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	304	PRO	0	0.011	0.016	39.622	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	305	ILE	0	0.037	0.024	33.606	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	306	SER	0	-0.029	-0.051	35.036	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	307	GLU	-1	-0.809	-0.880	36.196	-0.096	-0.096	0.000	0.000	0.000	0.000
292	A	308	ILE	0	0.049	0.031	32.895	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	309	MET	0	-0.054	0.001	29.500	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	310	ALA	0	-0.056	-0.016	32.394	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	311	GLN	0	-0.060	-0.040	35.046	0.005	0.005	0.000	0.000	0.000	0.000
296	A	312	THR	0	-0.018	-0.001	29.059	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	313	PRO	0	-0.013	-0.001	30.627	0.001	0.001	0.000	0.000	0.000	0.000
298	A	314	LYS	1	0.928	0.966	25.768	0.112	0.112	0.000	0.000	0.000	0.000
299	A	315	ILE	0	0.003	0.007	22.483	0.009	0.009	0.000	0.000	0.000	0.000
300	A	316	PRO	0	-0.019	-0.011	21.930	0.006	0.006	0.000	0.000	0.000	0.000
301	A	317	GLU	-1	-0.881	-0.920	17.783	-0.210	-0.210	0.000	0.000	0.000	0.000
302	A	318	ASN	0	-0.054	-0.030	15.680	-0.059	-0.059	0.000	0.000	0.000	0.000
303	A	319	CYS	0	-0.033	0.024	17.219	-0.054	-0.054	0.000	0.000	0.000	0.000
304	A	320	GLN	0	-0.072	-0.055	18.451	0.020	0.020	0.000	0.000	0.000	0.000
305	A	321	TRP	0	0.070	0.035	20.573	0.002	0.002	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.026	0.010	22.526	-0.026	-0.026	0.000	0.000	0.000	0.000
307	A	323	ILE	0	-0.019	-0.007	23.953	0.027	0.027	0.000	0.000	0.000	0.000
308	A	324	PHE	0	0.082	0.014	25.676	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	325	LEU	0	-0.022	-0.013	28.329	0.012	0.012	0.000	0.000	0.000	0.000
310	A	326	ARG	1	0.778	0.855	28.649	0.209	0.209	0.000	0.000	0.000	0.000
311	A	327	ASN	0	0.015	-0.012	33.915	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	328	HIS	0	0.001	0.010	35.970	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	329	ASP	-1	-0.790	-0.884	32.418	-0.176	-0.176	0.000	0.000	0.000	0.000
314	A	330	GLU	-1	-0.794	-0.888	32.052	-0.164	-0.164	0.000	0.000	0.000	0.000
315	A	331	LEU	0	-0.054	-0.017	31.429	0.004	0.004	0.000	0.000	0.000	0.000
316	A	332	THR	0	0.005	0.023	35.405	0.009	0.009	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.005	-0.002	37.769	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	334	GLU	-1	-0.794	-0.869	38.878	-0.095	-0.095	0.000	0.000	0.000	0.000
319	A	335	MET	0	-0.018	-0.004	38.035	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	336	VAL	0	-0.042	-0.001	34.750	0.004	0.004	0.000	0.000	0.000	0.000
321	A	337	THR	0	-0.034	-0.034	37.982	0.003	0.003	0.000	0.000	0.000	0.000
322	A	338	ASP	-1	-0.790	-0.893	40.531	-0.088	-0.088	0.000	0.000	0.000	0.000
323	A	339	GLU	-1	-0.893	-0.931	42.458	-0.067	-0.067	0.000	0.000	0.000	0.000
324	A	340	GLU	-1	-0.929	-0.964	45.054	-0.061	-0.061	0.000	0.000	0.000	0.000
325	A	341	ARG	1	0.685	0.792	38.510	0.095	0.095	0.000	0.000	0.000	0.000
326	A	342	ASP	-1	-0.717	-0.809	40.743	-0.101	-0.101	0.000	0.000	0.000	0.000
327	A	343	TYR	0	-0.006	-0.015	41.241	0.004	0.004	0.000	0.000	0.000	0.000
328	A	344	MET	0	-0.080	-0.043	42.212	0.002	0.002	0.000	0.000	0.000	0.000
329	A	345	TYR	0	-0.015	0.000	44.384	0.000	0.000	0.000	0.000	0.000	0.000
330	A	346	ALA	0	0.027	0.004	45.295	0.000	0.000	0.000	0.000	0.000	0.000
331	A	347	GLU	-1	-0.940	-0.973	45.973	-0.065	-0.065	0.000	0.000	0.000	0.000
332	A	348	TYR	0	-0.004	-0.038	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	349	ALA	0	0.054	0.037	45.644	0.000	0.000	0.000	0.000	0.000	0.000
334	A	350	LYS	1	0.752	0.869	48.884	0.065	0.065	0.000	0.000	0.000	0.000
335	A	351	ASP	-1	-0.734	-0.854	46.284	-0.079	-0.079	0.000	0.000	0.000	0.000
336	A	352	PRO	0	-0.037	-0.026	48.194	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	353	ARG	1	0.764	0.861	42.645	0.092	0.092	0.000	0.000	0.000	0.000
338	A	354	MET	0	0.002	0.013	40.224	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	355	LYS	1	0.928	0.968	45.218	0.064	0.064	0.000	0.000	0.000	0.000
340	A	356	ALA	0	-0.016	0.001	47.895	0.002	0.002	0.000	0.000	0.000	0.000
341	A	357	ASN	0	-0.037	-0.015	43.125	0.000	0.000	0.000	0.000	0.000	0.000
342	A	358	ILE	0	0.042	0.014	43.320	-0.004	-0.004	0.000	0.000	0.000	0.000
343	A	359	GLY	0	0.066	0.040	42.853	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	360	ILE	0	-0.054	-0.007	42.040	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	361	ARG	1	0.823	0.918	32.426	0.159	0.159	0.000	0.000	0.000	0.000
346	A	362	ARG	1	0.789	0.876	38.197	0.103	0.103	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.867	0.926	32.926	0.146	0.146	0.000	0.000	0.000	0.000
348	A	364	LEU	0	-0.028	-0.017	32.187	0.008	0.008	0.000	0.000	0.000	0.000
349	A	365	ALA	0	0.038	0.006	35.767	0.006	0.006	0.000	0.000	0.000	0.000
350	A	366	PRO	0	-0.025	0.004	38.255	0.006	0.006	0.000	0.000	0.000	0.000
351	A	367	LEU	0	-0.002	0.022	37.173	0.006	0.006	0.000	0.000	0.000	0.000
352	A	368	LEU	0	-0.033	-0.010	36.350	0.004	0.004	0.000	0.000	0.000	0.000
353	A	369	ASP	-1	-0.855	-0.908	40.762	-0.084	-0.084	0.000	0.000	0.000	0.000
354	A	370	ASN	0	-0.059	-0.041	40.540	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	371	ASP	-1	-0.804	-0.875	41.360	-0.091	-0.091	0.000	0.000	0.000	0.000
356	A	372	ARG	1	0.844	0.897	34.703	0.112	0.112	0.000	0.000	0.000	0.000
357	A	373	ASN	0	0.014	0.008	37.114	-0.007	-0.007	0.000	0.000	0.000	0.000
358	A	374	GLN	0	-0.015	-0.018	37.231	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	375	LEU	0	0.002	0.002	34.732	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	376	GLU	-1	-0.834	-0.893	32.764	-0.133	-0.133	0.000	0.000	0.000	0.000
361	A	377	LEU	0	-0.037	0.005	32.328	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	378	PHE	0	0.037	-0.012	32.711	-0.006	-0.006	0.000	0.000	0.000	0.000
363	A	379	THR	0	-0.001	-0.013	28.061	-0.013	-0.013	0.000	0.000	0.000	0.000
364	A	380	ALA	0	-0.006	-0.004	28.166	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	381	LEU	0	0.008	0.008	27.976	-0.010	-0.010	0.000	0.000	0.000	0.000
366	A	382	LEU	0	-0.032	-0.002	25.874	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	383	LEU	0	-0.007	-0.004	22.899	-0.023	-0.023	0.000	0.000	0.000	0.000
368	A	384	SER	0	-0.034	-0.030	23.389	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	385	LEU	0	0.003	0.014	25.273	0.004	0.004	0.000	0.000	0.000	0.000
370	A	386	PRO	0	-0.026	-0.017	23.389	-0.019	-0.019	0.000	0.000	0.000	0.000
371	A	387	GLY	0	0.029	0.022	21.909	0.011	0.011	0.000	0.000	0.000	0.000
372	A	388	SER	0	-0.032	-0.040	17.495	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	389	PRO	0	-0.038	-0.005	20.167	0.012	0.012	0.000	0.000	0.000	0.000
374	A	390	VAL	0	-0.027	-0.016	21.858	-0.031	-0.031	0.000	0.000	0.000	0.000
375	A	391	LEU	0	-0.049	-0.023	23.510	0.028	0.028	0.000	0.000	0.000	0.000
376	A	392	TYR	0	0.025	0.001	25.994	-0.014	-0.014	0.000	0.000	0.000	0.000
377	A	393	TYR	0	0.023	0.002	27.948	0.006	0.006	0.000	0.000	0.000	0.000
378	A	394	GLY	0	0.072	0.006	29.074	0.014	0.014	0.000	0.000	0.000	0.000
379	A	395	ASP	-1	-0.834	-0.929	30.611	-0.155	-0.155	0.000	0.000	0.000	0.000
380	A	396	GLU	-1	-0.799	-0.853	27.935	-0.203	-0.203	0.000	0.000	0.000	0.000
381	A	397	ILE	0	-0.059	-0.035	30.358	0.005	0.005	0.000	0.000	0.000	0.000
382	A	398	GLY	0	-0.011	-0.001	33.421	0.009	0.009	0.000	0.000	0.000	0.000
383	A	399	MET	0	-0.069	0.000	34.682	0.005	0.005	0.000	0.000	0.000	0.000
384	A	400	GLY	0	0.053	0.012	36.933	0.000	0.000	0.000	0.000	0.000	0.000
385	A	401	ASP	-1	-0.797	-0.903	38.531	-0.118	-0.118	0.000	0.000	0.000	0.000
386	A	402	ASN	0	0.003	-0.008	40.822	0.007	0.007	0.000	0.000	0.000	0.000
387	A	403	ILE	0	0.048	0.011	43.461	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	404	TRP	0	-0.040	-0.013	44.858	0.000	0.000	0.000	0.000	0.000	0.000
389	A	405	LEU	0	-0.044	-0.022	42.319	0.003	0.003	0.000	0.000	0.000	0.000
390	A	406	GLY	0	0.005	0.009	43.876	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	407	ASP	-1	-0.920	-0.963	42.359	-0.099	-0.099	0.000	0.000	0.000	0.000
392	A	408	ARG	1	0.850	0.929	36.078	0.120	0.120	0.000	0.000	0.000	0.000
393	A	409	ASP	-1	-0.783	-0.922	38.118	-0.120	-0.120	0.000	0.000	0.000	0.000
394	A	410	SER	0	-0.111	-0.038	39.382	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	411	VAL	0	0.025	-0.007	34.963	0.001	0.001	0.000	0.000	0.000	0.000
396	A	412	ARG	1	0.866	0.945	33.092	0.146	0.146	0.000	0.000	0.000	0.000
397	A	413	THR	0	0.037	0.044	36.017	0.003	0.003	0.000	0.000	0.000	0.000
398	A	414	PRO	0	-0.013	0.009	35.463	-0.009	-0.009	0.000	0.000	0.000	0.000
399	A	415	MET	0	-0.005	0.017	29.413	0.005	0.005	0.000	0.000	0.000	0.000
400	A	416	GLN	0	-0.043	-0.037	33.785	0.007	0.007	0.000	0.000	0.000	0.000
401	A	417	TRP	0	-0.013	-0.015	27.509	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	418	THR	0	-0.020	-0.047	34.387	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	419	PRO	0	0.010	0.005	37.286	0.001	0.001	0.000	0.000	0.000	0.000
404	A	420	ASP	-1	-0.840	-0.877	39.891	-0.085	-0.085	0.000	0.000	0.000	0.000
405	A	421	ARG	1	0.888	0.927	41.814	0.075	0.075	0.000	0.000	0.000	0.000
406	A	422	ASN	0	-0.004	-0.024	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.048	0.035	38.307	-0.006	-0.006	0.000	0.000	0.000	0.000
408	A	424	GLY	0	-0.011	0.010	36.706	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	425	PHE	0	-0.055	-0.016	33.443	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	426	SER	0	0.061	0.008	35.213	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	427	ARG	1	0.781	0.868	37.804	0.094	0.094	0.000	0.000	0.000	0.000
412	A	428	CYS	0	-0.010	0.006	40.464	0.007	0.007	0.000	0.000	0.000	0.000
413	A	429	ASP	-1	-0.914	-0.958	42.519	-0.067	-0.067	0.000	0.000	0.000	0.000
414	A	430	PRO	0	0.045	-0.002	44.729	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	431	ALA	0	-0.055	-0.023	45.555	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	432	ARG	1	0.898	0.937	43.663	0.074	0.074	0.000	0.000	0.000	0.000
417	A	433	LEU	0	-0.026	0.017	39.947	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	434	TYR	0	-0.007	-0.014	36.076	0.002	0.002	0.000	0.000	0.000	0.000
419	A	435	LEU	0	-0.004	-0.003	38.846	0.002	0.002	0.000	0.000	0.000	0.000
420	A	436	PRO	0	-0.029	-0.003	41.073	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	437	VAL	0	0.017	0.002	39.761	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	438	ILE	0	0.033	0.031	39.728	0.006	0.006	0.000	0.000	0.000	0.000
423	A	439	MET	0	-0.049	-0.049	42.775	0.000	0.000	0.000	0.000	0.000	0.000
424	A	440	ASP	-1	-0.807	-0.900	45.128	-0.081	-0.081	0.000	0.000	0.000	0.000
425	A	441	PRO	0	-0.034	-0.017	46.236	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	442	ILE	0	-0.049	-0.009	44.000	0.001	0.001	0.000	0.000	0.000	0.000
427	A	443	TYR	0	0.005	-0.014	40.507	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	444	GLY	0	-0.002	0.017	41.258	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	445	TYR	0	0.027	0.003	40.002	0.001	0.001	0.000	0.000	0.000	0.000
430	A	446	GLN	0	-0.099	-0.041	41.090	0.001	0.001	0.000	0.000	0.000	0.000
431	A	447	ALA	0	-0.050	-0.015	42.956	0.002	0.002	0.000	0.000	0.000	0.000
432	A	448	VAL	0	-0.015	0.005	37.322	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	449	ASN	0	0.039	0.000	36.306	-0.004	-0.004	0.000	0.000	0.000	0.000
434	A	450	VAL	0	0.041	0.024	30.070	0.003	0.003	0.000	0.000	0.000	0.000
435	A	451	GLU	-1	-0.837	-0.891	33.161	-0.103	-0.103	0.000	0.000	0.000	0.000
436	A	452	ALA	0	-0.010	-0.017	34.703	0.003	0.003	0.000	0.000	0.000	0.000
437	A	453	GLN	0	0.035	-0.001	33.295	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	454	GLN	0	-0.009	0.010	29.155	0.005	0.005	0.000	0.000	0.000	0.000
439	A	455	ARG	1	0.809	0.893	32.224	0.102	0.102	0.000	0.000	0.000	0.000
440	A	456	ASN	0	0.010	0.023	35.133	0.007	0.007	0.000	0.000	0.000	0.000
441	A	457	PRO	0	0.006	0.002	33.506	-0.007	-0.007	0.000	0.000	0.000	0.000
442	A	458	GLY	0	-0.008	-0.004	33.850	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	459	SER	0	-0.056	-0.034	33.402	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	460	LEU	0	0.056	0.021	32.585	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	461	LEU	0	0.059	0.055	28.194	-0.010	-0.010	0.000	0.000	0.000	0.000
446	A	462	ASN	0	-0.056	-0.052	28.721	-0.022	-0.022	0.000	0.000	0.000	0.000
447	A	463	TRP	0	-0.023	-0.005	28.540	-0.010	-0.010	0.000	0.000	0.000	0.000
448	A	464	THR	0	0.021	-0.014	26.178	-0.008	-0.008	0.000	0.000	0.000	0.000
449	A	465	ARG	1	0.864	0.927	22.336	0.203	0.203	0.000	0.000	0.000	0.000
450	A	466	LYS	1	0.886	0.953	23.507	0.125	0.125	0.000	0.000	0.000	0.000
451	A	467	MET	0	-0.018	0.015	24.108	-0.008	-0.008	0.000	0.000	0.000	0.000
452	A	468	ILE	0	0.022	0.008	19.967	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	469	GLU	-1	-0.837	-0.893	19.561	-0.249	-0.249	0.000	0.000	0.000	0.000
454	A	470	ILE	0	-0.035	-0.031	19.656	-0.009	-0.009	0.000	0.000	0.000	0.000
455	A	471	ARG	1	0.870	0.918	18.668	0.344	0.344	0.000	0.000	0.000	0.000
456	A	472	LYS	1	0.833	0.903	13.985	0.553	0.553	0.000	0.000	0.000	0.000
457	A	473	ARG	1	0.769	0.874	15.431	0.180	0.180	0.000	0.000	0.000	0.000
458	A	474	HIS	1	0.778	0.876	17.351	0.237	0.237	0.000	0.000	0.000	0.000
459	A	475	PRO	0	0.076	0.034	13.600	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	476	VAL	0	0.027	0.017	15.765	-0.011	-0.011	0.000	0.000	0.000	0.000
461	A	477	PHE	0	-0.033	-0.017	18.856	0.014	0.014	0.000	0.000	0.000	0.000
462	A	478	GLY	0	-0.038	0.005	17.343	0.012	0.012	0.000	0.000	0.000	0.000
463	A	479	LEU	0	-0.014	-0.005	12.728	-0.008	-0.008	0.000	0.000	0.000	0.000
464	A	480	GLY	0	-0.009	0.002	17.302	0.026	0.026	0.000	0.000	0.000	0.000
465	A	481	SER	0	-0.050	-0.011	20.393	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	482	TYR	0	0.014	-0.022	23.854	-0.010	-0.010	0.000	0.000	0.000	0.000
467	A	483	VAL	0	-0.013	0.003	26.922	0.008	0.008	0.000	0.000	0.000	0.000
468	A	484	GLU	-1	-0.788	-0.871	30.285	-0.105	-0.105	0.000	0.000	0.000	0.000
469	A	485	LEU	0	-0.035	-0.021	32.991	0.007	0.007	0.000	0.000	0.000	0.000
470	A	486	PRO	0	-0.009	0.005	35.733	0.000	0.000	0.000	0.000	0.000	0.000
471	A	487	ALA	0	0.052	0.004	39.384	0.001	0.001	0.000	0.000	0.000	0.000
472	A	488	SER	0	-0.014	0.002	41.532	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	489	ASN	0	-0.014	-0.015	43.093	0.000	0.000	0.000	0.000	0.000	0.000
474	A	490	PRO	0	0.039	0.014	42.505	-0.004	-0.004	0.000	0.000	0.000	0.000
475	A	491	SER	0	-0.006	-0.002	42.372	-0.003	-0.003	0.000	0.000	0.000	0.000
476	A	492	VAL	0	-0.023	0.004	37.947	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	493	LEU	0	0.006	0.021	33.216	0.003	0.003	0.000	0.000	0.000	0.000
478	A	494	ALA	0	0.011	0.006	34.019	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	495	PHE	0	0.033	0.015	27.381	0.003	0.003	0.000	0.000	0.000	0.000
480	A	496	VAL	0	0.007	0.003	27.493	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	497	ARG	1	0.787	0.903	22.184	0.218	0.218	0.000	0.000	0.000	0.000
482	A	498	GLU	-1	-0.790	-0.881	23.169	-0.088	-0.088	0.000	0.000	0.000	0.000
483	A	499	TYR	0	0.037	-0.002	13.307	-0.006	-0.006	0.000	0.000	0.000	0.000
484	A	500	GLY	0	0.005	0.008	18.633	-0.005	-0.005	0.000	0.000	0.000	0.000
485	A	501	ASP	-1	-0.871	-0.927	19.082	-0.063	-0.063	0.000	0.000	0.000	0.000
486	A	502	ASP	-1	-0.821	-0.874	18.378	-0.228	-0.228	0.000	0.000	0.000	0.000
487	A	503	ARG	1	0.842	0.886	20.498	0.072	0.072	0.000	0.000	0.000	0.000
488	A	504	VAL	0	-0.005	-0.001	23.102	0.006	0.006	0.000	0.000	0.000	0.000
489	A	505	LEU	0	-0.024	-0.013	25.710	0.004	0.004	0.000	0.000	0.000	0.000
490	A	506	CYS	0	-0.048	-0.012	27.589	-0.006	-0.006	0.000	0.000	0.000	0.000
491	A	507	VAL	0	0.014	0.003	30.238	0.006	0.006	0.000	0.000	0.000	0.000
492	A	508	ASN	0	0.016	-0.005	31.716	-0.007	-0.007	0.000	0.000	0.000	0.000
493	A	509	ASN	0	-0.033	-0.030	35.433	0.006	0.006	0.000	0.000	0.000	0.000
494	A	510	LEU	0	0.029	0.016	37.140	-0.002	-0.002	0.000	0.000	0.000	0.000
495	A	511	SER	0	-0.014	-0.023	40.457	0.003	0.003	0.000	0.000	0.000	0.000
496	A	512	ARG	1	0.899	0.941	43.022	0.064	0.064	0.000	0.000	0.000	0.000
497	A	513	PHE	0	-0.064	-0.039	45.148	0.002	0.002	0.000	0.000	0.000	0.000
498	A	514	PRO	0	0.010	-0.014	44.545	-0.003	-0.003	0.000	0.000	0.000	0.000
499	A	515	GLN	0	0.015	0.023	42.815	0.004	0.004	0.000	0.000	0.000	0.000
500	A	516	PRO	0	-0.019	0.016	43.036	-0.002	-0.002	0.000	0.000	0.000	0.000
501	A	517	VAL	0	0.018	-0.002	38.448	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	518	GLU	-1	-0.919	-0.956	41.328	-0.048	-0.048	0.000	0.000	0.000	0.000
503	A	519	LEU	0	-0.019	-0.014	35.625	-0.001	-0.001	0.000	0.000	0.000	0.000
504	A	520	ASP	-1	-0.803	-0.878	39.126	-0.045	-0.045	0.000	0.000	0.000	0.000
505	A	521	LEU	0	0.010	-0.004	33.713	-0.003	-0.003	0.000	0.000	0.000	0.000
506	A	522	ARG	1	0.867	0.909	35.460	0.040	0.040	0.000	0.000	0.000	0.000
507	A	523	ARG	1	0.784	0.892	27.703	0.078	0.078	0.000	0.000	0.000	0.000
508	A	524	PHE	0	-0.015	-0.027	28.416	0.000	0.000	0.000	0.000	0.000	0.000
509	A	525	GLH	0	-0.027	-0.032	32.877	0.001	0.001	0.000	0.000	0.000	0.000
510	A	526	GLY	0	-0.043	-0.019	34.775	0.002	0.002	0.000	0.000	0.000	0.000
511	A	527	CYS	0	-0.058	-0.019	30.974	0.000	0.000	0.000	0.000	0.000	0.000
512	A	528	THR	0	0.023	0.003	31.786	0.002	0.002	0.000	0.000	0.000	0.000
513	A	529	PRO	0	-0.009	0.014	30.740	-0.005	-0.005	0.000	0.000	0.000	0.000
514	A	530	VAL	0	0.003	-0.003	27.986	0.005	0.005	0.000	0.000	0.000	0.000
515	A	531	GLU	-1	-0.804	-0.883	28.705	-0.129	-0.129	0.000	0.000	0.000	0.000
516	A	532	CYS	0	-0.050	-0.020	25.981	-0.003	-0.003	0.000	0.000	0.000	0.000
517	A	533	MET	0	-0.028	-0.013	27.369	-0.009	-0.009	0.000	0.000	0.000	0.000
518	A	534	GLY	0	-0.031	-0.032	29.482	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	535	GLY	0	-0.022	0.000	29.095	0.005	0.005	0.000	0.000	0.000	0.000
520	A	536	VAL	0	-0.027	-0.012	29.842	0.008	0.008	0.000	0.000	0.000	0.000
521	A	537	GLN	0	-0.021	-0.018	30.635	0.000	0.000	0.000	0.000	0.000	0.000
522	A	538	PHE	0	0.000	-0.001	33.762	0.004	0.004	0.000	0.000	0.000	0.000
523	A	539	PRO	0	-0.008	-0.006	35.977	0.003	0.003	0.000	0.000	0.000	0.000
524	A	540	ALA	0	0.040	0.030	36.224	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	541	ILE	0	-0.014	0.003	33.351	0.001	0.001	0.000	0.000	0.000	0.000
526	A	542	GLY	0	0.014	0.009	37.313	0.004	0.004	0.000	0.000	0.000	0.000
527	A	543	GLU	-1	-0.844	-0.900	39.902	-0.034	-0.034	0.000	0.000	0.000	0.000
528	A	544	LEU	0	-0.050	-0.031	42.361	0.000	0.000	0.000	0.000	0.000	0.000
529	A	545	PRO	0	0.021	0.009	41.884	-0.002	-0.002	0.000	0.000	0.000	0.000
530	A	546	TYR	0	-0.052	-0.036	37.085	0.000	0.000	0.000	0.000	0.000	0.000
531	A	547	LEU	0	0.014	0.005	40.549	-0.003	-0.003	0.000	0.000	0.000	0.000
532	A	548	LEU	0	-0.017	0.001	35.541	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	549	THR	0	0.021	-0.002	39.963	0.002	0.002	0.000	0.000	0.000	0.000
534	A	550	LEU	0	-0.016	0.015	36.469	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	551	PRO	0	0.035	0.019	39.281	0.004	0.004	0.000	0.000	0.000	0.000
536	A	552	GLY	0	0.006	0.013	41.254	-0.002	-0.002	0.000	0.000	0.000	0.000
537	A	553	HIS	0	-0.003	-0.020	39.245	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	554	GLY	0	0.012	0.027	37.542	-0.005	-0.005	0.000	0.000	0.000	0.000
539	A	555	PHE	0	0.018	-0.018	29.823	-0.001	-0.001	0.000	0.000	0.000	0.000
540	A	556	TYR	0	-0.049	-0.030	32.583	0.002	0.002	0.000	0.000	0.000	0.000
541	A	557	TRP	0	0.040	0.006	23.854	-0.003	-0.003	0.000	0.000	0.000	0.000
542	A	558	PHE	0	-0.001	-0.003	29.116	0.003	0.003	0.000	0.000	0.000	0.000
543	A	559	VAL	0	0.045	0.015	23.846	-0.009	-0.009	0.000	0.000	0.000	0.000
544	A	560	LEU	0	-0.008	0.006	26.107	0.012	0.012	0.000	0.000	0.000	0.000

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