FMO DATABASE

FMODB ID: YNNJ2

Calculation Name: 1UOK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UOK

Chain ID: A

ChEMBL ID:

UniProt ID: P21332

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	558
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-13565943.479979
FMO2-HF: Nuclear repulsion	13330507.853299
FMO2-HF: Total energy	-235435.62668
FMO2-MP2: Total energy	-236111.492884

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:1:MET)

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

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.
-11.645	-6.495	2.249	-3.046	-4.354	-0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.012

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	3	LYS	1	0.854	0.922	3.648	2.010	3.553	-0.003	-0.735	-0.804	0.003
4	A	4	GLN	0	-0.003	-0.008	5.353	-0.263	-0.263	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.062	0.007	8.660	0.108	0.108	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.033	0.014	7.038	0.216	0.216	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.747	0.866	2.626	-12.624	-11.297	0.995	-0.995	-1.328	0.015
8	A	8	GLU	-1	-0.836	-0.902	8.948	0.046	0.046	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.077	-0.037	11.498	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.010	0.006	14.442	0.019	0.019	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.004	-0.001	16.607	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.032	-0.038	19.321	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.006	-0.020	23.029	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.001	-0.011	24.779	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.035	0.024	28.391	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.003	-0.029	30.578	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.962	1.007	33.400	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.013	-0.016	34.868	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.017	0.002	30.966	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.013	-0.007	34.666	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.734	-0.805	37.515	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.111	-0.075	40.745	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.075	-0.064	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.036	-0.008	45.535	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.856	-0.933	44.036	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.027	0.003	44.543	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.066	-0.045	39.383	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.023	-0.010	37.646	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.718	-0.851	37.500	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.016	-0.013	33.568	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.806	0.888	35.457	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.002	0.000	37.679	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.027	-0.019	30.850	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.017	0.023	33.290	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.088	-0.041	34.447	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.808	0.906	32.963	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.033	0.020	29.482	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.842	-0.905	29.884	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.095	-0.073	30.647	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.026	0.009	26.718	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.896	0.941	22.700	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.876	-0.934	26.608	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.032	0.003	24.367	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.011	0.002	23.128	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.060	-0.013	21.391	0.007	0.007	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.811	-0.874	17.733	0.077	0.077	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.009	-0.005	17.182	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.032	0.012	20.365	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.020	-0.008	21.559	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.020	-0.009	23.472	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.018	-0.002	26.874	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.084	-0.037	28.508	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.045	0.017	30.621	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.045	-0.030	27.660	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.775	-0.851	34.544	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.015	-0.019	36.683	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.024	-0.003	38.819	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.070	-0.068	38.287	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.848	-0.900	39.652	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.838	-0.948	34.112	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.098	-0.052	35.003	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.120	0.060	34.112	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.061	-0.041	27.404	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.815	-0.908	32.687	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.020	0.026	31.166	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.034	-0.048	35.600	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.830	-0.912	36.985	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.010	-0.024	30.551	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.052	-0.021	32.502	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.758	0.857	34.470	0.028	0.028	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.002	0.000	33.707	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.029	0.038	36.017	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.012	-0.015	38.492	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.838	-0.935	40.571	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.048	-0.018	34.807	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.032	0.024	38.465	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.066	-0.054	39.691	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.007	-0.006	34.609	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.891	-0.952	36.210	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.835	-0.901	37.450	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.005	-0.022	28.210	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.889	-0.956	32.661	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.848	-0.891	33.100	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.006	0.003	30.086	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.019	-0.002	26.050	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.069	-0.037	28.767	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.785	-0.895	30.756	0.001	0.001	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.078	-0.028	25.032	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	HIS	1	0.788	0.862	23.715	0.018	0.018	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.925	-0.926	26.983	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.676	0.819	27.484	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.045	-0.036	22.552	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.081	-0.026	22.238	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.846	0.928	17.359	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.025	-0.004	22.008	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.040	0.004	17.152	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.027	0.016	22.174	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.708	-0.845	23.421	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.011	0.006	22.573	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.009	0.005	25.331	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.046	0.020	25.374	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.005	-0.008	27.667	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.026	0.011	29.217	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.008	0.032	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.041	0.015	35.012	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.864	-0.920	38.241	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.872	-0.930	41.229	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.046	0.042	35.264	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.002	-0.019	40.098	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.007	-0.002	32.504	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.026	0.010	39.914	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.006	0.004	41.435	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.847	-0.919	43.410	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.022	0.000	41.346	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.854	0.914	43.550	0.027	0.027	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.749	0.876	46.251	0.031	0.031	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.035	-0.055	47.984	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.848	0.911	47.054	0.030	0.030	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.910	-0.921	46.651	-0.034	-0.034	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.019	0.025	44.735	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.938	0.958	39.718	0.046	0.046	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.010	0.005	38.206	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.843	0.923	40.618	0.035	0.035	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.912	-0.961	38.513	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.050	-0.047	35.582	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.010	-0.008	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.022	-0.004	33.997	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.031	0.019	38.509	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.879	0.925	38.356	0.045	0.045	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.056	0.026	43.991	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.043	0.019	46.617	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.777	0.896	45.229	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.897	-0.934	49.061	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.018	-0.006	52.121	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.893	0.961	48.655	0.022	0.022	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.759	-0.847	44.702	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.022	-0.009	42.557	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.042	-0.024	38.320	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.024	0.012	40.995	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.027	0.010	34.357	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.018	0.015	38.006	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.068	-0.028	36.986	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.000	-0.008	33.779	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.048	-0.020	34.096	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.046	0.007	38.583	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.021	-0.005	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.003	-0.012	41.525	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	0.011	37.945	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	TRP	0	-0.001	-0.024	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.037	-0.013	42.593	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.071	-0.057	44.958	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.766	-0.883	47.402	-0.026	-0.026	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.906	-0.962	49.395	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.065	-0.006	50.577	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.054	-0.027	48.699	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.894	-0.913	51.068	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.845	-0.910	46.415	-0.036	-0.036	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.006	-0.011	44.539	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.009	-0.012	40.475	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.004	-0.013	35.109	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.803	0.903	36.736	0.028	0.028	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.009	0.010	31.350	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.054	0.040	29.516	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.031	0.002	35.549	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.874	0.920	38.882	0.020	0.020	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.759	0.855	40.914	0.020	0.020	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.018	-0.007	34.341	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.048	-0.012	36.343	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.761	-0.887	32.535	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.030	-0.008	31.130	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.065	-0.051	32.534	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.048	0.001	24.648	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.865	-0.884	29.317	-0.095	-0.095	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.077	-0.036	31.355	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.791	-0.905	30.183	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.842	0.911	30.928	0.065	0.065	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.037	0.038	30.873	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.766	0.856	26.029	0.113	0.113	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.002	-0.014	27.877	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.859	-0.908	29.621	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.015	-0.004	26.109	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.008	-0.056	23.797	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.992	-0.982	26.505	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.043	-0.015	28.098	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.012	-0.015	21.536	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.937	0.959	23.817	0.120	0.120	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.013	0.029	26.258	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.029	0.001	26.558	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.025	-0.005	20.965	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.906	-0.936	24.600	-0.078	-0.078	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.755	0.884	27.241	0.047	0.047	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.007	0.013	25.025	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.037	-0.012	22.593	0.006	0.006	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.734	-0.850	19.343	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.029	-0.004	18.347	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.015	-0.008	18.740	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.841	0.909	18.960	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.100	-0.057	18.511	-0.013	-0.013	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.764	-0.886	21.893	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.018	-0.016	24.120	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.024	0.020	19.257	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.062	-0.050	20.958	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.030	0.003	22.855	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.018	0.025	24.601	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.066	-0.013	25.893	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.862	0.909	27.698	0.061	0.061	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.859	-0.912	30.814	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.938	-0.984	32.090	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.008	-0.010	34.579	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.069	-0.015	35.210	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.027	0.022	35.707	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.016	0.003	37.976	0.001	0.001	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.071	-0.022	37.036	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.856	-0.941	36.566	-0.039	-0.039	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.039	-0.024	40.328	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.975	-0.980	42.578	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.943	-0.969	40.929	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.952	-0.977	45.253	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.058	-0.030	45.938	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.110	-0.073	41.513	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.042	0.030	38.847	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.025	-0.008	32.921	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.071	0.019	34.736	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.029	0.022	28.859	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.878	0.920	29.467	0.039	0.039	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.805	0.885	29.950	0.048	0.048	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.008	-0.011	28.852	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.031	0.017	25.473	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.074	0.062	21.431	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.012	0.022	23.752	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.016	-0.008	24.563	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.040	0.003	24.448	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.021	0.021	20.732	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.836	0.888	16.908	0.217	0.217	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.865	0.931	18.950	0.127	0.127	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.025	-0.062	21.355	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.055	0.027	17.508	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.040	-0.006	15.446	0.009	0.009	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.800	-0.835	17.578	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	240	MET	0	0.021	0.017	19.791	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.048	-0.027	13.000	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.845	-0.902	16.094	-0.384	-0.384	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.940	-0.966	18.581	-0.139	-0.139	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.046	-0.028	20.518	0.015	0.015	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.024	0.000	15.872	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.065	-0.025	14.964	0.004	0.004	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.068	-0.022	15.906	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.057	-0.056	17.778	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.880	-0.918	14.437	-0.080	-0.080	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.023	-0.003	15.396	0.028	0.028	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.048	-0.008	13.801	0.007	0.007	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.025	-0.021	13.659	-0.037	-0.037	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.034	0.011	14.113	0.039	0.039	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.032	0.011	16.116	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.857	-0.935	18.032	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.062	-0.034	16.878	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.048	0.032	21.106	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.013	-0.015	23.589	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.053	0.015	17.294	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.005	-0.038	18.931	0.006	0.006	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.027	-0.009	14.731	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.853	-0.906	13.971	-0.197	-0.197	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.812	-0.865	15.220	-0.146	-0.146	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.045	0.014	13.170	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.838	0.917	10.425	0.199	0.199	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.056	-0.029	10.875	-0.101	-0.101	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.025	-0.040	13.375	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.029	-0.016	9.230	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.030	0.038	7.436	0.084	0.084	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.791	-0.894	2.472	0.421	2.221	1.261	-1.286	-1.774	-0.019
271	A	271	GLU	-1	-0.930	-0.973	5.806	-1.702	-1.702	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.749	0.865	7.963	0.718	0.718	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.798	0.899	10.278	0.604	0.604	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.721	-0.831	11.963	-0.214	-0.214	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.018	0.006	13.153	0.022	0.022	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.009	0.014	9.664	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.014	0.013	9.507	0.126	0.126	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.017	-0.001	11.939	-0.051	-0.051	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.019	0.032	15.119	0.024	0.024	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.050	0.028	15.770	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.060	0.014	18.985	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.784	-0.842	20.730	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	283	HIS	0	0.004	-0.012	20.027	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.089	-0.036	23.213	0.003	0.003	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.870	-0.938	25.718	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.058	-0.020	24.354	0.000	0.000	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.817	-0.895	28.237	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.007	0.008	30.832	0.001	0.001	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.009	0.004	32.696	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.889	-0.938	34.395	-0.011	-0.011	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.039	-0.016	36.084	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.000	0.009	33.940	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.875	0.914	32.508	0.011	0.011	0.000	0.000	0.000	0.000
294	A	294	TRP	0	0.040	0.003	34.031	0.002	0.002	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.863	-0.893	36.926	-0.007	-0.007	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.008	-0.017	35.757	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.805	0.877	34.712	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.040	-0.005	34.388	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	CYS	0	0.030	0.020	29.044	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.002	0.006	31.169	0.002	0.002	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.070	0.028	26.143	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.031	-0.015	26.696	0.001	0.001	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.005	-0.002	26.203	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.032	0.020	23.309	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.810	0.903	22.121	-0.032	-0.032	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.903	-0.943	21.127	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.016	-0.019	20.603	0.000	0.000	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.037	-0.002	18.376	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.011	-0.012	16.636	0.006	0.006	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.817	0.913	15.869	0.023	0.023	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.015	-0.034	14.066	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.021	0.015	12.099	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.839	0.899	11.063	-0.070	-0.070	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.056	-0.020	11.336	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.029	-0.017	8.176	-0.072	-0.072	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.841	-0.890	6.800	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.042	-0.048	5.329	0.060	0.060	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.016	-0.005	4.722	-0.750	-0.547	-0.001	-0.011	-0.191	0.000
319	A	319	GLY	0	0.055	0.042	5.561	0.282	0.282	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.030	-0.032	4.255	0.416	0.589	-0.001	-0.012	-0.161	0.000
321	A	321	ASN	0	-0.013	-0.015	7.315	-0.171	-0.171	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.020	-0.017	10.755	0.070	0.070	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.041	-0.020	13.061	-0.024	-0.024	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.011	-0.033	16.050	0.001	0.001	0.000	0.000	0.000	0.000
325	A	325	TRP	0	0.034	-0.002	19.770	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.021	-0.030	23.198	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.070	0.024	23.743	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.076	0.060	26.245	0.003	0.003	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.786	-0.883	27.983	-0.011	-0.011	0.000	0.000	0.000	0.000
330	A	330	GLN	0	-0.035	-0.011	26.203	0.000	0.000	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.012	0.011	29.581	0.001	0.001	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.885	0.919	29.539	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.024	0.008	25.851	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.046	-0.025	28.896	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.029	-0.047	31.370	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.777	0.887	27.759	-0.008	-0.008	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.049	-0.032	25.601	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.021	0.007	29.977	0.002	0.002	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.022	-0.014	31.676	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.801	-0.887	35.245	0.013	0.013	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.015	0.011	36.640	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	342	MET	0	-0.072	-0.052	39.492	0.001	0.001	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.015	0.011	35.832	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.923	0.987	34.753	-0.017	-0.017	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.022	-0.023	33.386	0.001	0.001	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.847	-0.929	32.185	0.025	0.025	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.027	-0.002	30.847	0.003	0.003	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.024	0.017	29.213	0.002	0.002	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.835	0.925	27.501	-0.027	-0.027	0.000	0.000	0.000	0.000
350	A	350	MET	0	-0.048	0.018	26.225	0.005	0.005	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.036	-0.004	25.083	0.004	0.004	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.014	0.033	23.091	0.004	0.004	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.014	-0.021	21.441	0.007	0.007	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.007	-0.002	20.347	0.006	0.006	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.011	0.037	17.601	0.005	0.005	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.050	0.004	16.922	0.017	0.017	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.040	-0.002	16.346	0.011	0.011	0.000	0.000	0.000	0.000
358	A	358	MET	0	-0.044	0.009	14.144	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.874	0.921	4.792	0.276	0.305	-0.001	0.000	-0.028	0.000
360	A	360	GLY	0	0.045	0.020	9.339	-0.017	-0.017	0.000	0.000	0.000	0.000
361	A	361	THR	0	0.009	0.008	10.263	0.021	0.021	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.003	-0.001	12.595	-0.030	-0.030	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.040	-0.042	14.936	-0.010	-0.010	0.000	0.000	0.000	0.000
364	A	364	ILE	0	-0.042	-0.018	19.239	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.022	-0.021	22.708	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	366	GLN	0	0.098	0.060	25.814	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.064	0.009	28.881	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.848	-0.896	23.944	0.041	0.041	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.726	-0.812	26.987	0.026	0.026	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.039	-0.022	28.399	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	GLY	0	0.006	-0.008	30.832	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	372	MET	0	-0.066	0.000	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.001	-0.005	32.900	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	ASN	0	0.025	0.016	34.297	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.040	-0.020	36.556	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.779	0.856	40.018	-0.003	-0.003	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.009	0.011	42.045	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.804	-0.876	45.746	0.001	0.001	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.037	-0.036	48.536	0.000	0.000	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.019	0.007	45.118	0.000	0.000	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.889	-0.927	46.819	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.945	-0.969	46.295	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.037	-0.010	40.505	0.000	0.000	0.000	0.000	0.000	0.000
384	A	384	ARG	1	0.808	0.872	40.982	0.004	0.004	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.740	-0.862	36.936	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.035	0.030	36.818	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.845	-0.891	34.343	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	388	THR	0	-0.021	-0.032	38.516	0.000	0.000	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.027	-0.017	40.570	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	ASN	0	-0.070	-0.047	41.623	0.001	0.001	0.000	0.000	0.000	0.000
391	A	391	MET	0	-0.019	0.015	40.377	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	TYR	0	0.074	0.013	42.644	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.837	0.909	45.663	0.012	0.012	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.777	-0.858	43.419	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.830	0.892	42.029	0.009	0.009	0.000	0.000	0.000	0.000
396	A	396	VAL	0	0.000	0.010	47.052	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	MET	0	-0.089	-0.053	49.955	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.885	-0.927	49.161	-0.012	-0.012	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.763	0.878	42.589	0.013	0.013	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.035	0.006	50.598	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.830	-0.913	46.190	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.869	-0.943	49.936	-0.003	-0.003	0.000	0.000	0.000	0.000
403	A	403	ILE	0	0.055	0.019	49.031	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.914	-0.956	48.347	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.864	0.923	46.127	0.002	0.002	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.026	0.020	44.357	0.000	0.000	0.000	0.000	0.000	0.000
407	A	407	MET	0	0.031	0.015	43.494	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLN	0	0.022	0.021	43.279	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	SER	0	-0.049	-0.022	39.621	0.000	0.000	0.000	0.000	0.000	0.000
410	A	410	ILE	0	0.014	0.015	38.666	0.000	0.000	0.000	0.000	0.000	0.000
411	A	411	TYR	0	-0.032	-0.033	38.902	0.001	0.001	0.000	0.000	0.000	0.000
412	A	412	ILE	0	-0.034	-0.017	35.432	0.001	0.001	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.776	0.873	32.414	0.003	0.003	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.026	0.029	34.537	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.770	0.871	31.578	0.013	0.013	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.753	-0.886	34.446	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	417	ASN	0	-0.083	-0.029	34.725	0.002	0.002	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.012	0.006	31.170	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.825	0.926	32.062	0.006	0.006	0.000	0.000	0.000	0.000
420	A	420	THR	0	0.055	0.061	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	421	PRO	0	-0.061	-0.037	36.475	0.001	0.001	0.000	0.000	0.000	0.000
422	A	422	MET	0	-0.003	0.021	31.826	0.001	0.001	0.000	0.000	0.000	0.000
423	A	423	GLN	0	-0.033	-0.029	35.932	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.063	0.022	32.898	0.002	0.002	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.871	-0.961	38.507	0.009	0.009	0.000	0.000	0.000	0.000
426	A	426	ASP	-1	-0.861	-0.926	41.651	0.008	0.008	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.074	-0.029	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	428	ASN	0	0.021	0.001	46.054	0.000	0.000	0.000	0.000	0.000	0.000
429	A	429	HIS	0	0.027	0.015	44.546	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.034	0.021	40.977	0.000	0.000	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.007	0.009	41.221	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	PHE	0	-0.092	-0.034	38.192	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	THR	0	0.015	-0.027	41.218	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	THR	0	-0.069	-0.043	44.276	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	GLY	0	-0.004	0.017	47.243	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.905	-0.966	48.306	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	PRO	0	-0.027	0.002	43.187	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.007	0.000	37.066	0.000	0.000	0.000	0.000	0.000	0.000
439	A	439	ILE	0	-0.047	-0.023	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	THR	0	0.012	0.002	42.986	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	VAL	0	0.043	0.025	40.798	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	ASN	0	0.038	0.013	38.460	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	443	PRO	0	0.058	0.013	41.830	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ASN	0	-0.033	-0.010	39.137	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	TYR	0	-0.012	-0.017	40.731	0.001	0.001	0.000	0.000	0.000	0.000
446	A	446	LYS	1	0.819	0.917	41.788	-0.007	-0.007	0.000	0.000	0.000	0.000
447	A	447	GLU	-1	-0.920	-0.957	42.112	0.010	0.010	0.000	0.000	0.000	0.000
448	A	448	ILE	0	-0.060	-0.014	36.287	0.001	0.001	0.000	0.000	0.000	0.000
449	A	449	ASN	0	0.066	0.017	37.606	0.000	0.000	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.041	0.012	33.981	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.829	0.906	36.313	-0.009	-0.009	0.000	0.000	0.000	0.000
452	A	452	GLN	0	0.000	0.017	38.420	0.001	0.001	0.000	0.000	0.000	0.000
453	A	453	ALA	0	0.024	0.004	34.147	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	ILE	0	0.040	0.038	33.908	0.002	0.002	0.000	0.000	0.000	0.000
455	A	455	GLN	0	-0.096	-0.035	36.036	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	ASN	0	-0.003	0.009	37.784	0.001	0.001	0.000	0.000	0.000	0.000
457	A	457	LYS	1	0.892	0.915	34.615	-0.023	-0.023	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.833	-0.908	33.640	0.030	0.030	0.000	0.000	0.000	0.000
459	A	459	SER	0	-0.071	-0.036	33.659	0.001	0.001	0.000	0.000	0.000	0.000
460	A	460	ILE	0	0.024	0.002	29.168	0.002	0.002	0.000	0.000	0.000	0.000
461	A	461	PHE	0	0.034	0.027	28.919	0.003	0.003	0.000	0.000	0.000	0.000
462	A	462	TYR	0	-0.013	-0.022	28.456	0.002	0.002	0.000	0.000	0.000	0.000
463	A	463	TYR	0	-0.009	-0.011	25.186	0.002	0.002	0.000	0.000	0.000	0.000
464	A	464	TYR	0	-0.027	-0.061	23.224	0.003	0.003	0.000	0.000	0.000	0.000
465	A	465	LYS	1	0.813	0.909	23.483	-0.028	-0.028	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.878	0.935	23.837	-0.046	-0.046	0.000	0.000	0.000	0.000
467	A	467	LEU	0	0.002	0.002	20.729	0.004	0.004	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.003	0.006	19.273	0.009	0.009	0.000	0.000	0.000	0.000
469	A	469	GLU	-1	-0.889	-0.930	19.094	0.054	0.054	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.020	-0.022	19.355	0.003	0.003	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.839	0.914	11.425	-0.160	-0.160	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.817	0.901	14.866	-0.092	-0.092	0.000	0.000	0.000	0.000
473	A	473	ASN	0	-0.076	-0.038	16.553	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	474	ASN	0	-0.037	-0.013	16.049	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	GLU	-1	-0.731	-0.835	10.142	0.031	0.031	0.000	0.000	0.000	0.000
476	A	476	ILE	0	-0.005	0.012	10.711	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	477	VAL	0	0.007	0.011	11.553	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	478	VAL	0	-0.009	0.012	8.029	0.007	0.007	0.000	0.000	0.000	0.000
479	A	479	TYR	0	-0.055	-0.092	4.531	-0.036	0.039	-0.001	-0.007	-0.068	0.000
480	A	480	GLY	0	-0.024	-0.002	7.119	-0.055	-0.055	0.000	0.000	0.000	0.000
481	A	481	SER	0	-0.023	0.007	9.099	-0.020	-0.020	0.000	0.000	0.000	0.000
482	A	482	TYR	0	-0.006	-0.030	10.152	0.006	0.006	0.000	0.000	0.000	0.000
483	A	483	ASP	-1	-0.871	-0.933	13.084	0.084	0.084	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.043	-0.005	16.443	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ILE	0	0.045	0.033	19.632	0.001	0.001	0.000	0.000	0.000	0.000
486	A	486	LEU	0	0.013	-0.002	22.826	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	487	GLU	-1	-0.877	-0.938	23.710	0.044	0.044	0.000	0.000	0.000	0.000
488	A	488	ASN	0	-0.020	-0.030	25.339	-0.006	-0.006	0.000	0.000	0.000	0.000
489	A	489	ASN	0	0.018	0.024	28.483	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	490	PRO	0	0.013	-0.001	29.309	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	SER	0	0.006	0.004	31.449	-0.002	-0.002	0.000	0.000	0.000	0.000
492	A	492	ILE	0	0.006	-0.003	26.949	0.001	0.001	0.000	0.000	0.000	0.000
493	A	493	PHE	0	-0.001	0.012	20.383	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.016	-0.002	23.080	0.002	0.002	0.000	0.000	0.000	0.000
495	A	495	TYR	0	-0.043	-0.042	16.851	0.000	0.000	0.000	0.000	0.000	0.000
496	A	496	VAL	0	-0.003	-0.001	17.183	0.001	0.001	0.000	0.000	0.000	0.000
497	A	497	ARG	1	0.767	0.886	9.937	-0.101	-0.101	0.000	0.000	0.000	0.000
498	A	498	THR	0	0.002	-0.010	13.098	0.000	0.000	0.000	0.000	0.000	0.000
499	A	499	TYR	0	-0.008	-0.034	7.643	0.010	0.010	0.000	0.000	0.000	0.000
500	A	500	GLY	0	0.006	0.020	12.255	-0.013	-0.013	0.000	0.000	0.000	0.000
501	A	501	VAL	0	-0.014	-0.031	14.101	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.864	-0.909	16.317	0.095	0.095	0.000	0.000	0.000	0.000
503	A	503	LYS	1	0.851	0.906	16.246	-0.141	-0.141	0.000	0.000	0.000	0.000
504	A	504	LEU	0	0.004	0.022	15.627	-0.007	-0.007	0.000	0.000	0.000	0.000
505	A	505	LEU	0	-0.007	0.007	18.593	0.003	0.003	0.000	0.000	0.000	0.000
506	A	506	VAL	0	0.014	0.015	18.809	-0.003	-0.003	0.000	0.000	0.000	0.000
507	A	507	ILE	0	-0.006	-0.010	21.798	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	508	ALA	0	0.025	0.010	24.986	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	509	ASN	0	0.012	0.013	26.682	-0.002	-0.002	0.000	0.000	0.000	0.000
510	A	510	PHE	0	0.023	-0.022	25.309	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	THR	0	-0.041	-0.022	30.366	-0.003	-0.003	0.000	0.000	0.000	0.000
512	A	512	ALA	0	0.011	-0.011	34.154	0.001	0.001	0.000	0.000	0.000	0.000
513	A	513	GLU	-1	-0.962	-0.980	36.856	0.017	0.017	0.000	0.000	0.000	0.000
514	A	514	GLU	-1	-0.926	-0.955	36.451	0.026	0.026	0.000	0.000	0.000	0.000
515	A	515	CYS	0	-0.096	-0.036	33.718	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	ILE	0	0.016	0.006	34.965	0.001	0.001	0.000	0.000	0.000	0.000
517	A	517	PHE	0	-0.008	-0.007	26.215	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	GLU	-1	-0.949	-0.985	31.071	0.037	0.037	0.000	0.000	0.000	0.000
519	A	519	LEU	0	-0.031	-0.013	25.347	0.002	0.002	0.000	0.000	0.000	0.000
520	A	520	PRO	0	-0.023	-0.017	25.283	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.929	-0.971	27.519	0.063	0.063	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.976	-0.978	24.768	0.078	0.078	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.071	-0.027	22.265	0.011	0.011	0.000	0.000	0.000	0.000
524	A	524	SER	0	0.035	0.026	24.332	-0.004	-0.004	0.000	0.000	0.000	0.000
525	A	525	TYR	0	-0.085	-0.083	24.347	0.013	0.013	0.000	0.000	0.000	0.000
526	A	526	SER	0	-0.022	-0.020	25.919	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.917	-0.955	25.876	0.063	0.063	0.000	0.000	0.000	0.000
528	A	528	VAL	0	0.010	0.013	25.673	0.005	0.005	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.908	-0.950	23.900	0.064	0.064	0.000	0.000	0.000	0.000
530	A	530	LEU	0	-0.028	-0.012	24.993	0.003	0.003	0.000	0.000	0.000	0.000
531	A	531	LEU	0	-0.021	-0.005	20.386	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	532	ILE	0	-0.018	-0.013	23.531	-0.002	-0.002	0.000	0.000	0.000	0.000
533	A	533	HIS	0	-0.018	-0.031	26.059	0.003	0.003	0.000	0.000	0.000	0.000
534	A	534	ASN	0	-0.034	-0.004	28.710	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	TYR	0	0.001	-0.004	30.871	-0.003	-0.003	0.000	0.000	0.000	0.000
536	A	536	ASP	-1	-0.895	-0.932	33.314	0.031	0.031	0.000	0.000	0.000	0.000
537	A	537	VAL	0	-0.021	-0.027	32.235	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.958	-0.951	33.811	0.034	0.034	0.000	0.000	0.000	0.000
539	A	539	ASN	0	-0.071	-0.063	31.132	0.002	0.002	0.000	0.000	0.000	0.000
540	A	540	GLY	0	0.099	0.068	32.085	0.003	0.003	0.000	0.000	0.000	0.000
541	A	541	PRO	0	-0.115	-0.056	32.949	-0.002	-0.002	0.000	0.000	0.000	0.000
542	A	542	ILE	0	0.062	0.018	26.625	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.810	-0.895	29.857	0.059	0.059	0.000	0.000	0.000	0.000
544	A	544	ASN	0	-0.031	-0.021	32.051	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	ILE	0	-0.018	0.015	29.788	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.022	0.014	33.800	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	LEU	0	-0.022	-0.013	29.565	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	ARG	1	0.850	0.900	34.164	-0.033	-0.033	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.019	0.005	34.506	0.001	0.001	0.000	0.000	0.000	0.000
550	A	550	TYR	0	0.018	0.003	31.741	0.000	0.000	0.000	0.000	0.000	0.000
551	A	551	GLU	-1	-0.786	-0.859	30.992	0.035	0.035	0.000	0.000	0.000	0.000
552	A	552	ALA	0	-0.013	-0.017	26.150	0.001	0.001	0.000	0.000	0.000	0.000
553	A	553	MET	0	-0.041	-0.016	26.260	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	554	VAL	0	0.017	0.015	20.305	0.003	0.003	0.000	0.000	0.000	0.000
555	A	555	PHE	0	0.030	0.004	22.756	-0.002	-0.002	0.000	0.000	0.000	0.000
556	A	556	LYS	1	0.869	0.946	18.875	-0.082	-0.082	0.000	0.000	0.000	0.000
557	A	557	LEU	0	-0.033	-0.025	20.974	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	558	LYS	1	0.824	0.900	21.196	-0.111	-0.111	0.000	0.000	0.000	0.000

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