FMO DATABASE

FMODB ID: N9L4Q

Calculation Name: 5XQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XQ1

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CIB5

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7935906.693134
FMO2-HF: Nuclear repulsion	7757855.818203
FMO2-HF: Total energy	-178050.874931
FMO2-MP2: Total energy	-178566.839088

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:18:TRP)

Summations of interaction energy for fragment #1(A:18:TRP)

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.
-24.472	-13.775	19.177	-6.38	-23.493	-0.039

Interaction energy analysis for fragmet #1(A:18:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.029

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	20	LEU	0	0.012	0.012	2.421	-4.855	-1.666	2.057	-2.124	-3.122	-0.015
4	A	21	SER	0	-0.008	-0.006	4.298	1.194	1.319	-0.001	-0.021	-0.103	0.000
5	A	22	VAL	0	0.014	0.004	7.801	0.000	0.000	0.000	0.000	0.000	0.000
6	A	23	HIS	0	-0.003	-0.007	10.723	0.190	0.190	0.000	0.000	0.000	0.000
7	A	24	VAL	0	0.012	-0.003	14.306	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	25	THR	0	0.029	0.015	16.936	0.088	0.088	0.000	0.000	0.000	0.000
9	A	26	ASP	-1	-0.788	-0.882	19.573	-0.462	-0.462	0.000	0.000	0.000	0.000
10	A	27	LEU	0	-0.035	-0.023	19.934	0.040	0.040	0.000	0.000	0.000	0.000
11	A	28	ASN	0	-0.024	-0.006	20.323	0.000	0.000	0.000	0.000	0.000	0.000
12	A	29	ARG	1	0.952	0.979	17.495	0.434	0.434	0.000	0.000	0.000	0.000
13	A	30	ASP	-1	-0.814	-0.875	13.149	-0.923	-0.923	0.000	0.000	0.000	0.000
14	A	31	VAL	0	-0.005	-0.003	11.585	0.090	0.090	0.000	0.000	0.000	0.000
15	A	32	THR	0	0.004	0.005	7.212	-0.252	-0.252	0.000	0.000	0.000	0.000
16	A	33	LEU	0	-0.019	-0.007	6.958	0.414	0.414	0.000	0.000	0.000	0.000
17	A	34	ARG	1	0.892	0.921	2.507	-3.839	-2.843	0.941	-0.677	-1.260	-0.001
18	A	35	VAL	0	-0.058	-0.035	2.921	-0.918	1.055	1.252	-0.821	-2.404	0.005
19	A	36	THR	0	0.026	-0.003	2.513	-4.063	-2.716	2.153	-1.451	-2.049	-0.015
20	A	37	GLY	0	0.068	0.048	2.530	-0.315	0.696	4.579	-2.674	-2.916	0.008
21	A	38	GLU	-1	-0.838	-0.915	3.020	1.576	-2.653	0.313	4.727	-0.812	0.002
22	A	39	VAL	0	-0.054	-0.039	5.964	0.171	0.171	0.000	0.000	0.000	0.000
23	A	40	HIS	0	-0.024	-0.022	7.507	-0.280	-0.280	0.000	0.000	0.000	0.000
24	A	41	ILE	0	0.021	0.013	8.205	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	42	GLY	0	0.039	0.011	10.375	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	43	GLY	0	-0.016	-0.008	11.764	0.074	0.074	0.000	0.000	0.000	0.000
27	A	44	VAL	0	-0.031	-0.016	7.233	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	45	MET	0	-0.010	-0.011	10.041	0.037	0.037	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.015	0.013	13.534	0.060	0.060	0.000	0.000	0.000	0.000
30	A	47	LYS	1	0.932	0.967	7.933	1.002	1.002	0.000	0.000	0.000	0.000
31	A	48	LEU	0	-0.027	-0.007	12.249	0.015	0.015	0.000	0.000	0.000	0.000
32	A	49	VAL	0	-0.001	-0.001	13.774	0.072	0.072	0.000	0.000	0.000	0.000
33	A	50	GLU	-1	-0.950	-0.974	14.028	-0.447	-0.447	0.000	0.000	0.000	0.000
34	A	51	LYS	1	0.843	0.916	11.270	0.948	0.948	0.000	0.000	0.000	0.000
35	A	52	LEU	0	-0.037	-0.024	15.923	0.026	0.026	0.000	0.000	0.000	0.000
36	A	53	ASP	-1	-0.860	-0.914	18.660	-0.231	-0.231	0.000	0.000	0.000	0.000
37	A	54	VAL	0	-0.008	0.006	21.054	0.040	0.040	0.000	0.000	0.000	0.000
38	A	55	LYS	1	0.815	0.899	23.601	0.247	0.247	0.000	0.000	0.000	0.000
39	A	56	LYS	1	0.821	0.912	21.714	0.463	0.463	0.000	0.000	0.000	0.000
40	A	57	ASP	-1	-0.802	-0.871	24.652	-0.364	-0.364	0.000	0.000	0.000	0.000
41	A	58	TRP	0	-0.001	-0.022	18.984	-0.051	-0.051	0.000	0.000	0.000	0.000
42	A	59	SER	0	-0.007	-0.022	21.587	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.749	-0.874	23.748	-0.400	-0.400	0.000	0.000	0.000	0.000
44	A	61	HIS	0	-0.099	-0.040	18.421	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	62	ALA	0	0.004	0.011	16.846	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	63	LEU	0	-0.018	-0.012	10.256	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	64	TRP	0	0.003	-0.008	13.367	0.015	0.015	0.000	0.000	0.000	0.000
48	A	65	TRP	0	0.007	-0.006	7.699	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	66	GLU	-1	-0.775	-0.870	12.265	-0.504	-0.504	0.000	0.000	0.000	0.000
50	A	67	LYS	1	0.892	0.940	9.632	0.824	0.824	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.926	0.960	10.444	1.053	1.053	0.000	0.000	0.000	0.000
52	A	69	ARG	1	0.771	0.882	14.115	0.425	0.425	0.000	0.000	0.000	0.000
53	A	70	THR	0	0.014	-0.001	14.154	0.017	0.017	0.000	0.000	0.000	0.000
54	A	71	TRP	0	0.058	0.034	14.428	-0.146	-0.146	0.000	0.000	0.000	0.000
55	A	72	LEU	0	-0.058	-0.038	9.596	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	73	LEU	0	0.077	0.036	13.468	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	74	LYS	1	0.869	0.955	12.421	1.012	1.012	0.000	0.000	0.000	0.000
58	A	75	THR	0	0.069	0.007	13.526	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	76	HIS	0	0.079	0.037	13.271	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	77	TRP	0	-0.026	-0.019	10.816	0.068	0.068	0.000	0.000	0.000	0.000
61	A	78	THR	0	-0.002	-0.007	7.036	-0.119	-0.119	0.000	0.000	0.000	0.000
62	A	79	LEU	0	0.014	0.003	3.053	-1.588	-0.130	0.236	-0.475	-1.220	0.002
63	A	80	ASP	-1	-0.816	-0.907	2.588	-8.655	-5.872	0.703	-1.536	-1.951	-0.023
64	A	81	LYS	1	0.879	0.961	4.865	1.101	1.132	-0.001	-0.003	-0.027	0.000
65	A	82	CYS	0	-0.080	-0.036	7.088	0.360	0.360	0.000	0.000	0.000	0.000
66	A	83	GLY	0	-0.010	0.001	6.488	0.141	0.141	0.000	0.000	0.000	0.000
67	A	84	ILE	0	-0.076	-0.048	3.541	0.355	0.720	0.001	-0.067	-0.299	0.000
68	A	85	GLN	0	0.010	0.013	2.569	-4.528	-3.020	0.906	-0.797	-1.617	-0.010
69	A	86	ALA	0	0.059	0.023	2.339	-5.991	-3.621	5.958	-3.700	-4.626	0.007
70	A	87	ASP	-1	-0.904	-0.953	3.134	1.340	-1.060	0.081	3.246	-0.927	0.001
71	A	88	ALA	0	-0.076	-0.033	4.671	0.442	0.612	-0.001	-0.007	-0.160	0.000
72	A	89	LYS	1	0.853	0.903	6.358	0.673	0.673	0.000	0.000	0.000	0.000
73	A	90	LEU	0	-0.027	0.000	6.650	0.164	0.164	0.000	0.000	0.000	0.000
74	A	91	GLN	0	0.009	-0.003	10.009	0.174	0.174	0.000	0.000	0.000	0.000
75	A	92	PHE	0	0.001	-0.004	13.385	-0.087	-0.087	0.000	0.000	0.000	0.000
76	A	93	THR	0	0.005	-0.019	15.265	0.089	0.089	0.000	0.000	0.000	0.000
77	A	94	PRO	0	-0.008	0.019	18.848	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	95	GLN	0	-0.007	-0.029	20.565	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	96	HIS	0	-0.075	-0.044	22.540	0.038	0.038	0.000	0.000	0.000	0.000
80	A	97	LYS	1	0.832	0.912	21.751	0.467	0.467	0.000	0.000	0.000	0.000
81	A	98	LEU	0	-0.002	-0.017	26.985	0.019	0.019	0.000	0.000	0.000	0.000
82	A	99	LEU	0	-0.012	-0.003	29.491	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	100	ARG	1	0.868	0.937	31.876	0.215	0.215	0.000	0.000	0.000	0.000
84	A	101	LEU	0	-0.013	-0.019	34.501	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	102	GLN	0	0.062	0.046	37.402	0.006	0.006	0.000	0.000	0.000	0.000
86	A	103	LEU	0	-0.006	-0.006	40.644	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	104	PRO	0	0.019	-0.006	42.906	0.003	0.003	0.000	0.000	0.000	0.000
88	A	105	ASN	0	-0.056	-0.019	45.492	0.000	0.000	0.000	0.000	0.000	0.000
89	A	106	MET	0	-0.005	0.009	45.282	0.001	0.001	0.000	0.000	0.000	0.000
90	A	107	LYS	1	0.936	0.986	45.286	0.116	0.116	0.000	0.000	0.000	0.000
91	A	108	TYR	0	-0.004	-0.013	38.948	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	109	VAL	0	-0.029	0.001	39.211	0.006	0.006	0.000	0.000	0.000	0.000
93	A	110	LYN	0	-0.013	0.004	36.035	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	111	VAL	0	-0.007	-0.008	33.614	0.006	0.006	0.000	0.000	0.000	0.000
95	A	112	LYS	1	0.846	0.934	26.895	0.330	0.330	0.000	0.000	0.000	0.000
96	A	113	VAL	0	0.019	0.008	29.288	0.008	0.008	0.000	0.000	0.000	0.000
97	A	114	ASN	0	0.055	0.037	24.421	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	115	PHE	0	0.022	-0.009	23.432	0.007	0.007	0.000	0.000	0.000	0.000
99	A	116	SER	0	-0.068	-0.061	20.914	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	117	ASP	-1	-0.798	-0.883	22.623	-0.340	-0.340	0.000	0.000	0.000	0.000
101	A	118	ARG	1	0.880	0.939	24.863	0.312	0.312	0.000	0.000	0.000	0.000
102	A	119	VAL	0	0.030	0.009	27.121	0.014	0.014	0.000	0.000	0.000	0.000
103	A	120	PHE	0	0.000	0.007	29.852	0.015	0.015	0.000	0.000	0.000	0.000
104	A	121	LYS	1	0.847	0.923	29.214	0.297	0.297	0.000	0.000	0.000	0.000
105	A	122	ALA	0	0.014	0.002	29.456	0.009	0.009	0.000	0.000	0.000	0.000
106	A	123	VAL	0	0.019	0.012	31.530	0.011	0.011	0.000	0.000	0.000	0.000
107	A	124	SER	0	0.061	0.031	34.768	0.016	0.016	0.000	0.000	0.000	0.000
108	A	125	ASP	-1	-0.827	-0.900	32.394	-0.229	-0.229	0.000	0.000	0.000	0.000
109	A	126	ILE	0	-0.001	0.016	33.240	0.008	0.008	0.000	0.000	0.000	0.000
110	A	127	CYS	0	-0.041	-0.020	36.665	0.012	0.012	0.000	0.000	0.000	0.000
111	A	128	LYS	1	0.810	0.889	35.809	0.209	0.209	0.000	0.000	0.000	0.000
112	A	129	THR	0	-0.042	-0.029	37.303	0.006	0.006	0.000	0.000	0.000	0.000
113	A	130	PHE	0	-0.023	-0.020	38.820	0.005	0.005	0.000	0.000	0.000	0.000
114	A	131	ASN	0	-0.037	-0.014	42.555	0.007	0.007	0.000	0.000	0.000	0.000
115	A	132	ILE	0	-0.035	-0.012	42.706	0.008	0.008	0.000	0.000	0.000	0.000
116	A	133	ARG	1	0.784	0.846	43.088	0.106	0.106	0.000	0.000	0.000	0.000
117	A	134	HIS	1	0.792	0.880	43.271	0.125	0.125	0.000	0.000	0.000	0.000
118	A	135	PRO	0	0.096	0.047	38.269	0.002	0.002	0.000	0.000	0.000	0.000
119	A	136	GLU	-1	-0.706	-0.822	38.700	-0.146	-0.146	0.000	0.000	0.000	0.000
120	A	137	GLU	-1	-0.757	-0.851	39.757	-0.119	-0.119	0.000	0.000	0.000	0.000
121	A	138	LEU	0	-0.048	-0.013	40.072	0.004	0.004	0.000	0.000	0.000	0.000
122	A	139	SER	0	-0.013	-0.010	34.980	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	140	LEU	0	0.004	0.003	31.982	0.005	0.005	0.000	0.000	0.000	0.000
124	A	141	LEU	0	0.008	0.021	34.848	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	142	LYS	1	0.866	0.914	27.812	0.267	0.267	0.000	0.000	0.000	0.000
126	A	143	LYS	1	0.885	0.927	34.676	0.165	0.165	0.000	0.000	0.000	0.000
127	A	144	PRO	0	-0.014	0.011	36.417	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	160	GLU	-1	-0.969	-0.976	40.290	-0.119	-0.119	0.000	0.000	0.000	0.000
129	A	161	ASP	-1	-0.852	-0.944	42.164	-0.129	-0.129	0.000	0.000	0.000	0.000
130	A	162	GLU	-1	-0.876	-0.928	36.452	-0.180	-0.180	0.000	0.000	0.000	0.000
131	A	163	ALA	0	-0.008	-0.008	38.747	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	164	LEU	0	-0.014	-0.007	40.281	0.009	0.009	0.000	0.000	0.000	0.000
133	A	165	GLU	-1	-0.851	-0.923	38.837	-0.183	-0.183	0.000	0.000	0.000	0.000
134	A	166	LEU	0	-0.012	-0.018	39.111	0.005	0.005	0.000	0.000	0.000	0.000
135	A	167	GLU	-1	-0.891	-0.944	41.697	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	218	PRO	0	-0.013	-0.020	45.510	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	219	GLY	0	0.010	-0.004	47.250	0.002	0.002	0.000	0.000	0.000	0.000
138	A	220	ILE	0	-0.011	0.002	44.534	0.004	0.004	0.000	0.000	0.000	0.000
139	A	221	LEU	0	0.001	0.021	43.010	0.001	0.001	0.000	0.000	0.000	0.000
140	A	222	ALA	0	0.015	0.001	47.078	0.002	0.002	0.000	0.000	0.000	0.000
141	A	223	VAL	0	-0.016	0.006	50.774	0.004	0.004	0.000	0.000	0.000	0.000
142	A	224	SER	0	-0.068	-0.062	51.749	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	225	GLN	0	0.009	0.005	54.099	0.000	0.000	0.000	0.000	0.000	0.000
144	A	226	PRO	0	0.006	0.008	55.248	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	227	VAL	0	0.030	0.015	53.888	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	228	THR	0	-0.005	-0.011	56.071	0.003	0.003	0.000	0.000	0.000	0.000
147	A	229	SER	0	0.007	-0.001	57.735	0.002	0.002	0.000	0.000	0.000	0.000
148	A	230	PRO	0	0.051	0.009	57.601	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	231	GLU	-1	-0.861	-0.911	55.711	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	232	ILE	0	-0.008	-0.005	51.964	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	233	LEU	0	0.027	0.015	52.449	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	234	ALA	0	-0.004	-0.005	53.163	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	235	LYS	1	0.824	0.902	50.496	0.084	0.084	0.000	0.000	0.000	0.000
154	A	236	MET	0	0.008	0.008	47.448	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	237	PHE	0	-0.022	0.005	48.781	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	238	LYS	1	0.828	0.909	44.673	0.106	0.106	0.000	0.000	0.000	0.000
157	A	239	PRO	0	-0.030	-0.013	46.645	0.003	0.003	0.000	0.000	0.000	0.000
158	A	240	GLN	0	0.049	0.030	47.773	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	241	ALA	0	0.022	0.020	49.735	0.002	0.002	0.000	0.000	0.000	0.000
160	A	242	LEU	0	0.034	0.002	48.406	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	243	LEU	0	-0.004	-0.005	45.599	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	244	ASP	-1	-0.843	-0.919	44.317	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	245	LYS	1	0.809	0.902	43.776	0.081	0.081	0.000	0.000	0.000	0.000
164	A	246	ALA	0	-0.022	-0.010	42.806	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	247	LYS	1	0.943	0.965	39.699	0.108	0.108	0.000	0.000	0.000	0.000
166	A	248	THR	0	-0.028	-0.019	38.984	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	249	ASN	0	0.000	-0.009	38.741	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	250	GLN	0	-0.071	-0.051	35.581	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	251	GLY	0	0.001	0.008	34.118	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	252	TRP	0	-0.043	-0.035	34.236	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	253	LEU	0	-0.032	-0.015	29.431	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	254	ASP	-1	-0.737	-0.835	27.480	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	255	SER	0	0.006	-0.049	28.889	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	256	SER	0	-0.069	-0.047	27.836	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	257	ARG	1	0.789	0.890	22.814	0.329	0.329	0.000	0.000	0.000	0.000
176	A	258	SER	0	-0.007	-0.023	21.962	0.013	0.013	0.000	0.000	0.000	0.000
177	A	259	LEU	0	0.028	0.009	24.603	0.003	0.003	0.000	0.000	0.000	0.000
178	A	260	MET	0	0.005	0.022	19.430	0.015	0.015	0.000	0.000	0.000	0.000
179	A	261	GLU	-1	-0.821	-0.876	19.786	-0.465	-0.465	0.000	0.000	0.000	0.000
180	A	262	GLN	0	-0.053	-0.016	21.521	0.037	0.037	0.000	0.000	0.000	0.000
181	A	263	ASP	-1	-0.813	-0.877	23.053	-0.344	-0.344	0.000	0.000	0.000	0.000
182	A	264	VAL	0	0.025	0.030	24.796	0.032	0.032	0.000	0.000	0.000	0.000
183	A	265	LYS	1	0.801	0.882	21.016	0.399	0.399	0.000	0.000	0.000	0.000
184	A	266	GLU	-1	-0.817	-0.912	25.090	-0.361	-0.361	0.000	0.000	0.000	0.000
185	A	267	ASN	0	-0.054	-0.034	26.877	0.021	0.021	0.000	0.000	0.000	0.000
186	A	268	GLU	-1	-0.803	-0.880	27.972	-0.277	-0.277	0.000	0.000	0.000	0.000
187	A	269	ALA	0	0.011	-0.002	31.142	0.003	0.003	0.000	0.000	0.000	0.000
188	A	270	LEU	0	-0.060	-0.020	30.738	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	271	LEU	0	-0.001	0.005	35.063	0.007	0.007	0.000	0.000	0.000	0.000
190	A	272	LEU	0	-0.005	0.004	37.537	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	273	ARG	1	0.833	0.902	39.111	0.150	0.150	0.000	0.000	0.000	0.000
192	A	274	PHE	0	0.004	-0.012	40.811	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	275	LYS	1	0.845	0.945	34.743	0.191	0.191	0.000	0.000	0.000	0.000
194	A	276	TYR	0	-0.043	-0.033	37.506	0.002	0.002	0.000	0.000	0.000	0.000
195	A	277	TYR	0	0.023	0.013	43.495	0.002	0.002	0.000	0.000	0.000	0.000
196	A	278	SER	0	-0.063	-0.050	46.584	0.007	0.007	0.000	0.000	0.000	0.000
197	A	279	PHE	0	0.002	0.007	46.473	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	280	PHE	0	0.012	0.017	47.793	0.005	0.005	0.000	0.000	0.000	0.000
199	A	281	ASP	-1	-0.815	-0.901	49.554	-0.102	-0.102	0.000	0.000	0.000	0.000
200	A	282	LEU	0	0.035	0.017	50.490	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	283	ASN	0	0.000	-0.010	52.722	0.006	0.006	0.000	0.000	0.000	0.000
202	A	284	PRO	0	0.067	0.017	54.125	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	285	LYS	1	0.913	0.972	55.995	0.080	0.080	0.000	0.000	0.000	0.000
204	A	286	TYR	0	-0.017	-0.013	51.030	0.000	0.000	0.000	0.000	0.000	0.000
205	A	287	ASP	-1	-0.761	-0.830	49.531	-0.114	-0.114	0.000	0.000	0.000	0.000
206	A	288	ALA	0	0.026	0.020	51.253	0.000	0.000	0.000	0.000	0.000	0.000
207	A	289	ILE	0	0.024	0.015	46.379	0.002	0.002	0.000	0.000	0.000	0.000
208	A	290	ARG	1	0.767	0.853	46.956	0.115	0.115	0.000	0.000	0.000	0.000
209	A	291	ILE	0	0.016	-0.001	48.398	0.000	0.000	0.000	0.000	0.000	0.000
210	A	292	ASN	0	-0.020	-0.002	50.183	0.006	0.006	0.000	0.000	0.000	0.000
211	A	293	GLN	0	0.045	-0.011	45.945	0.001	0.001	0.000	0.000	0.000	0.000
212	A	294	LEU	0	0.000	0.010	48.283	0.000	0.000	0.000	0.000	0.000	0.000
213	A	295	TYR	0	-0.003	-0.015	49.677	0.003	0.003	0.000	0.000	0.000	0.000
214	A	296	GLU	-1	-0.766	-0.838	49.695	-0.097	-0.097	0.000	0.000	0.000	0.000
215	A	297	GLN	0	0.022	0.011	44.960	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	298	ALA	0	-0.012	-0.003	49.025	0.001	0.001	0.000	0.000	0.000	0.000
217	A	299	LYS	1	0.810	0.901	52.404	0.097	0.097	0.000	0.000	0.000	0.000
218	A	300	TRP	0	-0.011	-0.030	49.622	0.004	0.004	0.000	0.000	0.000	0.000
219	A	301	ALA	0	0.026	0.019	49.879	0.001	0.001	0.000	0.000	0.000	0.000
220	A	302	LEU	0	-0.022	-0.010	51.291	0.002	0.002	0.000	0.000	0.000	0.000
221	A	303	LEU	0	-0.069	-0.043	54.133	0.003	0.003	0.000	0.000	0.000	0.000
222	A	304	LEU	0	-0.058	-0.022	49.417	0.001	0.001	0.000	0.000	0.000	0.000
223	A	305	GLU	-1	-0.867	-0.929	52.178	-0.074	-0.074	0.000	0.000	0.000	0.000
224	A	306	GLU	-1	-0.891	-0.926	47.390	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	307	ILE	0	-0.113	-0.052	50.798	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	308	GLU	-1	-0.913	-0.940	53.394	-0.068	-0.068	0.000	0.000	0.000	0.000
227	A	309	CYS	0	-0.089	-0.055	57.018	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	310	THR	0	-0.030	-0.036	60.290	0.001	0.001	0.000	0.000	0.000	0.000
229	A	311	GLU	-1	-0.868	-0.935	63.622	-0.055	-0.055	0.000	0.000	0.000	0.000
230	A	312	GLU	-1	-0.860	-0.919	65.864	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	313	GLU	-1	-0.863	-0.926	62.288	-0.066	-0.066	0.000	0.000	0.000	0.000
232	A	314	MET	0	0.042	0.020	58.389	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	315	MET	0	-0.032	-0.018	62.823	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	316	MET	0	-0.059	-0.009	62.020	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	317	PHE	0	0.081	0.011	59.043	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	318	ALA	0	0.001	0.015	61.510	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	319	ALA	0	-0.016	-0.011	63.159	0.000	0.000	0.000	0.000	0.000	0.000
238	A	320	LEU	0	-0.028	-0.015	61.648	0.000	0.000	0.000	0.000	0.000	0.000
239	A	321	GLN	0	0.017	-0.006	58.133	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	322	TYR	0	0.008	0.007	61.259	0.000	0.000	0.000	0.000	0.000	0.000
241	A	323	HIS	0	-0.009	-0.011	64.444	0.001	0.001	0.000	0.000	0.000	0.000
242	A	324	ILE	0	-0.003	-0.001	58.453	0.000	0.000	0.000	0.000	0.000	0.000
243	A	325	ASN	0	0.008	0.003	61.184	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	326	LYS	1	0.887	0.947	62.119	0.059	0.059	0.000	0.000	0.000	0.000
245	A	327	LEU	0	0.001	-0.006	63.220	0.000	0.000	0.000	0.000	0.000	0.000
246	A	328	SER	0	0.034	0.005	59.054	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	329	ILE	0	-0.026	0.017	61.323	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	330	MET	0	0.019	0.014	63.744	0.000	0.000	0.000	0.000	0.000	0.000
249	A	331	THR	0	-0.103	-0.051	60.557	0.000	0.000	0.000	0.000	0.000	0.000
250	A	332	SER	0	-0.053	-0.033	61.701	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	333	GLU	-1	-0.844	-0.910	63.634	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	334	ASN	0	-0.022	-0.009	66.895	0.002	0.002	0.000	0.000	0.000	0.000
253	A	335	HIS	0	-0.119	-0.079	68.703	0.003	0.003	0.000	0.000	0.000	0.000
254	A	336	LEU	0	-0.016	-0.015	72.194	0.000	0.000	0.000	0.000	0.000	0.000
255	A	513	THR	0	0.017	0.014	71.993	0.001	0.001	0.000	0.000	0.000	0.000
256	A	514	THR	0	-0.050	-0.027	75.056	0.000	0.000	0.000	0.000	0.000	0.000
257	A	515	ASP	-1	-0.869	-0.931	78.201	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	516	VAL	0	-0.025	-0.007	79.720	0.001	0.001	0.000	0.000	0.000	0.000
259	A	517	ASN	0	0.007	-0.014	80.335	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	518	PRO	0	0.059	0.011	77.853	0.000	0.000	0.000	0.000	0.000	0.000
261	A	519	GLU	-1	-0.867	-0.904	79.889	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	520	CYS	0	-0.069	-0.031	82.817	0.001	0.001	0.000	0.000	0.000	0.000
263	A	521	LEU	0	0.012	0.022	77.558	0.000	0.000	0.000	0.000	0.000	0.000
264	A	522	VAL	0	-0.023	-0.006	78.845	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	523	SER	0	0.043	0.021	81.429	0.001	0.001	0.000	0.000	0.000	0.000
266	A	524	PRO	0	0.087	0.014	84.126	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	525	ARG	1	0.905	0.957	82.975	0.042	0.042	0.000	0.000	0.000	0.000
268	A	526	TYR	0	0.000	-0.011	79.166	0.000	0.000	0.000	0.000	0.000	0.000
269	A	527	LEU	0	0.050	0.036	82.862	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	528	LYS	1	0.927	0.970	85.185	0.038	0.038	0.000	0.000	0.000	0.000
271	A	529	LYS	1	0.883	0.957	77.725	0.049	0.049	0.000	0.000	0.000	0.000
272	A	530	TYR	0	0.027	0.009	75.906	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	531	LYS	1	1.017	1.010	81.108	0.042	0.042	0.000	0.000	0.000	0.000
274	A	532	SER	0	0.062	-0.012	80.359	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	533	LYS	1	0.946	0.981	77.777	0.046	0.046	0.000	0.000	0.000	0.000
276	A	534	GLN	0	0.062	0.035	75.539	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	535	ILE	0	-0.019	0.004	75.662	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	536	THR	0	0.025	-0.001	75.455	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	537	ALA	0	0.004	0.004	72.248	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	538	ARG	1	0.921	0.952	71.325	0.055	0.055	0.000	0.000	0.000	0.000
281	A	539	ILE	0	-0.010	0.005	71.613	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	540	LEU	0	-0.002	0.004	70.323	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	541	GLU	-1	-0.949	-0.972	66.851	-0.065	-0.065	0.000	0.000	0.000	0.000
284	A	542	ALA	0	-0.001	-0.004	66.746	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	543	HIS	0	0.023	0.008	67.502	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	544	GLN	0	0.020	0.020	64.027	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	545	ASN	0	-0.035	-0.024	62.432	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	546	VAL	0	-0.001	0.002	63.645	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	547	ALA	0	0.013	0.021	64.964	0.000	0.000	0.000	0.000	0.000	0.000
290	A	548	GLN	0	0.019	0.000	57.496	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	549	MET	0	-0.017	-0.007	59.190	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	550	SER	0	-0.016	-0.024	61.712	0.000	0.000	0.000	0.000	0.000	0.000
293	A	551	LEU	0	-0.027	-0.010	58.317	0.000	0.000	0.000	0.000	0.000	0.000
294	A	552	ILE	0	-0.026	-0.006	56.397	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	553	GLU	-1	-0.830	-0.938	58.676	-0.077	-0.077	0.000	0.000	0.000	0.000
296	A	554	ALA	0	-0.085	-0.029	61.289	0.002	0.002	0.000	0.000	0.000	0.000
297	A	555	LYS	1	0.893	0.947	54.760	0.091	0.091	0.000	0.000	0.000	0.000
298	A	556	MET	0	-0.017	-0.007	56.237	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	557	ARG	1	0.927	0.963	58.047	0.067	0.067	0.000	0.000	0.000	0.000
300	A	558	PHE	0	0.017	0.020	55.729	0.001	0.001	0.000	0.000	0.000	0.000
301	A	559	ILE	0	-0.017	-0.009	53.250	0.000	0.000	0.000	0.000	0.000	0.000
302	A	560	GLN	0	0.003	-0.009	55.948	0.002	0.002	0.000	0.000	0.000	0.000
303	A	561	ALA	0	0.023	0.021	58.303	0.001	0.001	0.000	0.000	0.000	0.000
304	A	562	TRP	0	0.050	0.030	49.364	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	563	GLN	0	-0.041	-0.043	52.985	0.000	0.000	0.000	0.000	0.000	0.000
306	A	564	SER	0	-0.111	-0.061	55.604	0.001	0.001	0.000	0.000	0.000	0.000
307	A	565	LEU	0	0.028	0.035	56.194	0.002	0.002	0.000	0.000	0.000	0.000
308	A	566	PRO	0	0.024	0.005	56.923	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	567	GLU	-1	-0.797	-0.897	51.823	-0.086	-0.086	0.000	0.000	0.000	0.000
310	A	568	PHE	0	0.001	0.011	51.003	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	569	GLY	0	-0.038	-0.033	49.271	0.001	0.001	0.000	0.000	0.000	0.000
312	A	570	ILE	0	-0.087	-0.040	48.069	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	571	THR	0	-0.015	0.001	42.128	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	572	HIS	0	0.036	0.010	44.674	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	573	PHE	0	0.031	0.012	38.049	-0.006	-0.006	0.000	0.000	0.000	0.000
316	A	574	ILE	0	0.059	0.030	40.954	0.006	0.006	0.000	0.000	0.000	0.000
317	A	575	ALA	0	-0.005	0.002	40.960	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	576	ARG	1	0.821	0.884	42.532	0.081	0.081	0.000	0.000	0.000	0.000
319	A	577	PHE	0	0.046	0.011	43.644	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	578	GLN	0	0.029	0.020	46.098	0.001	0.001	0.000	0.000	0.000	0.000
321	A	579	GLY	0	-0.005	-0.003	47.117	0.003	0.003	0.000	0.000	0.000	0.000
322	A	580	GLY	0	-0.020	-0.011	49.055	0.002	0.002	0.000	0.000	0.000	0.000
323	A	581	LYS	1	0.813	0.897	50.101	0.053	0.053	0.000	0.000	0.000	0.000
324	A	582	ARG	1	0.878	0.936	49.397	0.059	0.059	0.000	0.000	0.000	0.000
325	A	583	GLU	-1	-0.775	-0.844	42.878	-0.086	-0.086	0.000	0.000	0.000	0.000
326	A	584	GLU	-1	-0.847	-0.909	46.068	-0.062	-0.062	0.000	0.000	0.000	0.000
327	A	585	LEU	0	0.053	0.030	45.379	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	586	ILE	0	-0.054	-0.014	42.209	0.004	0.004	0.000	0.000	0.000	0.000
329	A	587	GLY	0	0.041	0.021	45.082	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	588	ILE	0	-0.048	-0.030	41.477	0.003	0.003	0.000	0.000	0.000	0.000
331	A	589	ALA	0	0.063	0.032	45.639	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	590	TYR	0	0.034	0.001	46.661	0.001	0.001	0.000	0.000	0.000	0.000
333	A	591	ASN	0	-0.023	-0.004	47.730	0.000	0.000	0.000	0.000	0.000	0.000
334	A	592	ARG	1	0.864	0.932	48.712	0.087	0.087	0.000	0.000	0.000	0.000
335	A	593	LEU	0	0.038	0.038	43.963	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	594	ILE	0	0.018	-0.002	48.028	0.005	0.005	0.000	0.000	0.000	0.000
337	A	595	ARG	1	0.808	0.902	48.529	0.061	0.061	0.000	0.000	0.000	0.000
338	A	596	MET	0	0.009	-0.009	49.587	0.001	0.001	0.000	0.000	0.000	0.000
339	A	597	ASP	-1	-0.744	-0.843	50.241	-0.064	-0.064	0.000	0.000	0.000	0.000
340	A	598	ALA	0	-0.013	-0.019	48.624	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	599	SER	0	-0.113	-0.063	50.412	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	600	THR	0	0.002	-0.040	53.674	0.000	0.000	0.000	0.000	0.000	0.000
343	A	601	GLY	0	0.044	0.022	52.955	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	602	ASP	-1	-0.890	-0.901	54.018	-0.059	-0.059	0.000	0.000	0.000	0.000
345	A	603	ALA	0	-0.008	-0.020	54.051	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	604	ILE	0	-0.036	-0.009	52.611	0.002	0.002	0.000	0.000	0.000	0.000
347	A	605	LYS	1	0.918	0.963	53.140	0.064	0.064	0.000	0.000	0.000	0.000
348	A	606	THR	0	0.006	0.012	52.309	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	607	TRP	0	-0.027	-0.014	49.589	0.003	0.003	0.000	0.000	0.000	0.000
350	A	608	ARG	1	0.965	0.968	50.896	0.071	0.071	0.000	0.000	0.000	0.000
351	A	609	PHE	0	0.065	0.017	44.367	0.002	0.002	0.000	0.000	0.000	0.000
352	A	610	SER	0	-0.027	-0.025	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	611	ASN	0	0.024	0.017	51.059	0.000	0.000	0.000	0.000	0.000	0.000
354	A	612	MET	0	-0.002	0.023	43.728	0.002	0.002	0.000	0.000	0.000	0.000
355	A	613	LYS	1	0.833	0.907	45.568	0.070	0.070	0.000	0.000	0.000	0.000
356	A	614	GLN	0	-0.066	-0.057	41.275	-0.007	-0.007	0.000	0.000	0.000	0.000
357	A	615	TRP	0	-0.031	-0.026	36.941	0.008	0.008	0.000	0.000	0.000	0.000
358	A	616	ASN	0	0.027	0.024	36.591	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	617	VAL	0	0.020	0.009	33.080	0.005	0.005	0.000	0.000	0.000	0.000
360	A	618	ASN	0	0.004	0.008	33.223	-0.005	-0.005	0.000	0.000	0.000	0.000
361	A	619	TRP	0	0.076	0.004	29.056	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	620	GLU	-1	-0.837	-0.905	29.286	-0.132	-0.132	0.000	0.000	0.000	0.000
363	A	621	ILE	0	-0.050	-0.028	30.951	0.004	0.004	0.000	0.000	0.000	0.000
364	A	622	LYS	1	0.870	0.929	30.713	0.133	0.133	0.000	0.000	0.000	0.000
365	A	623	MET	0	-0.014	-0.001	34.398	0.006	0.006	0.000	0.000	0.000	0.000
366	A	624	VAL	0	0.041	0.032	37.013	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	625	THR	0	-0.060	-0.043	38.781	0.011	0.011	0.000	0.000	0.000	0.000
368	A	626	VAL	0	0.010	0.004	41.006	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	627	GLU	-1	-0.828	-0.900	42.911	-0.078	-0.078	0.000	0.000	0.000	0.000
370	A	628	PHE	0	-0.040	-0.031	46.118	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	629	ALA	0	0.066	0.028	49.314	0.001	0.001	0.000	0.000	0.000	0.000
372	A	630	ASP	-1	-0.928	-0.972	52.407	-0.056	-0.056	0.000	0.000	0.000	0.000
373	A	631	GLU	-1	-0.843	-0.900	49.031	-0.064	-0.064	0.000	0.000	0.000	0.000
374	A	632	VAL	0	-0.039	-0.003	51.172	0.000	0.000	0.000	0.000	0.000	0.000
375	A	633	ARG	1	0.948	0.967	43.325	0.067	0.067	0.000	0.000	0.000	0.000
376	A	634	LEU	0	-0.050	-0.013	45.361	0.003	0.003	0.000	0.000	0.000	0.000
377	A	635	SER	0	-0.032	-0.032	42.296	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	636	PHE	0	0.007	-0.010	40.809	0.005	0.005	0.000	0.000	0.000	0.000
379	A	637	ILE	0	0.009	0.018	37.560	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	638	CYS	0	-0.041	-0.018	37.351	0.005	0.005	0.000	0.000	0.000	0.000
381	A	639	THR	0	0.014	-0.026	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	640	GLU	-1	-0.839	-0.926	29.832	-0.139	-0.139	0.000	0.000	0.000	0.000
383	A	641	VAL	0	0.005	0.015	30.784	-0.011	-0.011	0.000	0.000	0.000	0.000
384	A	642	ASP	-1	-0.746	-0.850	31.820	-0.144	-0.144	0.000	0.000	0.000	0.000
385	A	643	CYS	0	-0.048	0.000	32.133	0.004	0.004	0.000	0.000	0.000	0.000
386	A	644	LYS	1	0.789	0.902	28.463	0.234	0.234	0.000	0.000	0.000	0.000
387	A	645	VAL	0	0.007	0.015	32.122	0.001	0.001	0.000	0.000	0.000	0.000
388	A	646	VAL	0	0.038	0.005	34.778	0.005	0.005	0.000	0.000	0.000	0.000
389	A	647	HIS	0	-0.011	0.004	32.377	0.014	0.014	0.000	0.000	0.000	0.000
390	A	648	GLU	-1	-0.744	-0.843	31.891	-0.214	-0.214	0.000	0.000	0.000	0.000
391	A	649	PHE	0	0.015	0.012	35.431	0.002	0.002	0.000	0.000	0.000	0.000
392	A	650	ILE	0	-0.007	0.000	39.064	0.006	0.006	0.000	0.000	0.000	0.000
393	A	651	GLY	0	0.023	0.014	37.278	0.004	0.004	0.000	0.000	0.000	0.000
394	A	652	GLY	0	0.017	0.002	38.202	0.000	0.000	0.000	0.000	0.000	0.000
395	A	653	TYR	0	0.021	0.008	39.042	0.004	0.004	0.000	0.000	0.000	0.000
396	A	654	ILE	0	-0.031	0.005	40.679	0.005	0.005	0.000	0.000	0.000	0.000
397	A	655	PHE	0	0.039	0.033	39.125	0.004	0.004	0.000	0.000	0.000	0.000
398	A	656	LEU	0	-0.023	-0.016	41.270	0.004	0.004	0.000	0.000	0.000	0.000
399	A	657	SER	0	-0.087	-0.049	43.893	0.006	0.006	0.000	0.000	0.000	0.000
400	A	658	THR	0	-0.067	-0.049	43.008	0.003	0.003	0.000	0.000	0.000	0.000
401	A	659	ARG	1	0.738	0.870	43.177	0.125	0.125	0.000	0.000	0.000	0.000
402	A	660	ALA	0	0.055	0.029	46.432	0.005	0.005	0.000	0.000	0.000	0.000
403	A	661	LYS	1	0.838	0.903	49.268	0.090	0.090	0.000	0.000	0.000	0.000
404	A	662	ASP	-1	-0.832	-0.928	48.821	-0.098	-0.098	0.000	0.000	0.000	0.000
405	A	663	GLN	0	-0.045	-0.031	46.988	-0.004	-0.004	0.000	0.000	0.000	0.000
406	A	664	ASN	0	-0.090	-0.052	45.949	-0.004	-0.004	0.000	0.000	0.000	0.000
407	A	665	GLU	-1	-0.865	-0.925	45.739	-0.108	-0.108	0.000	0.000	0.000	0.000
408	A	666	SER	0	-0.043	-0.010	40.152	-0.005	-0.005	0.000	0.000	0.000	0.000
409	A	667	LEU	0	-0.041	-0.021	39.482	0.004	0.004	0.000	0.000	0.000	0.000
410	A	668	ASP	-1	-0.811	-0.914	36.359	-0.172	-0.172	0.000	0.000	0.000	0.000
411	A	669	GLU	-1	-0.835	-0.918	32.423	-0.226	-0.226	0.000	0.000	0.000	0.000
412	A	670	GLU	-1	-0.914	-0.949	29.970	-0.248	-0.248	0.000	0.000	0.000	0.000
413	A	671	MET	0	-0.005	0.029	33.254	0.001	0.001	0.000	0.000	0.000	0.000
414	A	672	PHE	0	0.040	0.020	32.830	0.004	0.004	0.000	0.000	0.000	0.000
415	A	673	TYR	0	-0.033	-0.046	29.770	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	674	LYS	1	0.817	0.885	31.487	0.153	0.153	0.000	0.000	0.000	0.000
417	A	675	LEU	0	-0.049	-0.016	32.953	0.007	0.007	0.000	0.000	0.000	0.000
418	A	676	THR	0	-0.031	-0.026	32.870	0.001	0.001	0.000	0.000	0.000	0.000
419	A	677	SER	0	-0.019	0.001	28.244	-0.016	-0.016	0.000	0.000	0.000	0.000
420	A	678	GLY	0	0.002	0.010	27.506	0.015	0.015	0.000	0.000	0.000	0.000
421	A	679	TRP	0	-0.005	0.009	22.538	0.010	0.010	0.000	0.000	0.000	0.000
422	A	776	THR	0	-0.074	-0.064	30.142	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	777	SER	0	-0.028	0.006	30.491	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	778	THR	0	-0.020	-0.032	32.518	0.005	0.005	0.000	0.000	0.000	0.000
425	A	779	PHE	0	0.007	0.006	31.927	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	780	THR	0	0.036	0.011	37.471	0.005	0.005	0.000	0.000	0.000	0.000
427	A	781	ASN	0	-0.016	-0.005	40.765	-0.010	-0.010	0.000	0.000	0.000	0.000
428	A	782	ILE	0	0.004	-0.005	39.366	0.004	0.004	0.000	0.000	0.000	0.000
429	A	783	THR	0	-0.047	-0.023	43.769	0.004	0.004	0.000	0.000	0.000	0.000
430	A	784	TYR	0	-0.047	-0.016	46.858	0.004	0.004	0.000	0.000	0.000	0.000
431	A	785	ARG	1	0.930	0.965	48.623	0.081	0.081	0.000	0.000	0.000	0.000
432	A	786	GLY	0	0.004	0.016	51.865	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:TRP)