FMO DATABASE

FMODB ID: 5NN4Z

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-13561302.137131
FMO2-HF: Nuclear repulsion	13325870.294622
FMO2-HF: Total energy	-235431.842508
FMO2-MP2: Total energy	-236107.633197

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.
-16.784	-10.989	1.598	-3.267	-4.124	-0.004

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 : -0.024 / q_NPA : -0.013

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	0.867	0.937	3.593	2.390	3.822	0.002	-0.653	-0.781	0.003
4	A	4	GLN	0	0.017	0.012	5.093	-0.250	-0.250	0.000	0.000	0.000	0.000
5	A	5	TRP	0	0.059	0.015	8.660	0.175	0.175	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.052	0.009	7.070	0.275	0.275	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.770	0.902	2.665	-13.282	-12.164	1.122	-0.971	-1.268	0.013
8	A	8	GLU	-1	-0.861	-0.936	9.032	0.152	0.152	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.058	-0.026	11.583	-0.093	-0.093	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.022	0.009	14.517	0.034	0.034	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.009	0.006	16.671	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.033	-0.044	19.393	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.008	-0.025	23.100	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.004	-0.009	24.844	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.041	0.025	28.458	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.010	-0.027	30.744	0.001	0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.984	1.003	33.466	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.018	-0.014	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.018	0.002	31.496	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.031	-0.029	34.734	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.706	-0.805	37.588	0.003	0.003	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.137	-0.077	40.902	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.093	-0.063	42.637	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.034	-0.009	45.613	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.853	-0.922	44.143	0.000	0.000	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.042	-0.008	44.611	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.062	-0.044	39.300	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.015	-0.003	37.717	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.710	-0.874	37.471	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.005	-0.020	33.684	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.886	0.951	35.513	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.034	0.023	37.759	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.036	-0.018	30.992	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.025	0.024	33.373	0.004	0.004	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.085	-0.040	34.533	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.880	0.942	33.012	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.025	0.015	29.837	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.889	-0.956	29.971	0.024	0.024	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.111	-0.077	30.596	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.040	0.011	26.767	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.951	0.979	23.901	-0.036	-0.036	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.952	-0.979	26.691	0.052	0.052	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.034	-0.013	24.597	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.017	-0.012	23.204	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.075	-0.016	21.472	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.880	-0.923	18.182	0.114	0.114	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.014	-0.015	17.251	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.039	0.016	20.449	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	TRP	0	-0.033	-0.019	21.535	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.021	-0.009	23.497	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.001	-0.004	26.874	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.060	-0.025	28.508	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.050	0.018	30.621	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.039	-0.020	27.735	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.801	-0.893	34.522	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.005	-0.020	36.670	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.030	-0.003	38.797	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.053	-0.040	38.433	0.003	0.003	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.871	-0.919	39.647	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.883	-0.964	33.956	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.097	-0.048	34.992	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.100	0.046	34.098	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.078	-0.056	27.287	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.811	-0.910	32.671	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.018	0.019	31.253	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.015	-0.015	35.579	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.892	-0.964	37.131	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.012	-0.018	30.704	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.049	-0.016	32.454	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.827	0.921	34.443	0.032	0.032	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.003	0.000	33.676	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.035	0.007	35.927	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.005	-0.011	38.492	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.881	-0.945	40.555	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.059	-0.020	34.583	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.048	0.031	38.465	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.041	-0.020	39.661	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.005	-0.011	34.281	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.902	-0.950	36.171	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.874	-0.939	37.408	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.027	-0.030	28.183	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.871	-0.951	32.647	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.900	-0.940	33.054	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.013	-0.003	30.017	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.028	-0.007	26.118	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.015	-0.008	28.767	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.814	-0.914	30.758	0.003	0.003	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.083	-0.025	24.976	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	HIS	1	0.791	0.874	23.966	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.944	-0.941	26.989	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.736	0.880	27.464	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.068	-0.053	22.675	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.062	-0.021	22.332	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.923	0.975	17.385	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.007	-0.005	22.014	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.036	0.006	17.219	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.043	0.017	22.174	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.714	-0.854	23.421	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.005	-0.002	22.692	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.009	0.006	25.306	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.053	0.015	25.543	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.011	-0.012	27.710	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.041	0.019	29.190	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	THR	0	0.001	0.048	32.306	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	SER	0	0.047	0.019	35.008	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.886	-0.955	38.216	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.871	-0.947	41.236	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	108	HIS	0	0.047	0.039	35.582	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.016	-0.013	40.088	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	TRP	0	-0.003	0.007	32.739	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.026	0.009	39.916	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.005	0.006	41.431	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.946	-0.992	43.395	-0.037	-0.037	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.017	0.012	41.400	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.897	0.962	43.548	0.028	0.028	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.829	0.938	46.252	0.035	0.035	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.001	-0.021	47.989	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.924	0.959	47.060	0.032	0.032	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.952	-0.961	46.656	-0.041	-0.041	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.016	0.027	44.559	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.966	0.962	41.097	0.058	0.058	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.005	0.007	38.308	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.835	0.918	40.618	0.040	0.040	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.923	-0.965	38.608	-0.056	-0.056	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.051	-0.076	35.715	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.000	-0.019	35.739	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.026	-0.006	34.080	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.014	0.010	38.521	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.872	0.923	38.461	0.047	0.047	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.056	0.026	43.962	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.041	0.021	46.591	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.853	0.944	45.062	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.965	-0.979	49.040	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.004	-0.014	52.099	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.901	0.958	48.882	0.017	0.017	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.818	-0.879	44.658	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.025	-0.007	42.603	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.052	-0.025	38.391	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.047	0.021	41.127	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	TRP	0	0.026	0.006	34.430	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.013	0.012	38.002	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.061	-0.026	36.976	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.001	-0.007	33.784	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.041	-0.016	34.167	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.052	0.020	38.578	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.000	0.007	41.213	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.041	0.019	41.516	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.014	0.015	37.915	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	TRP	0	0.009	-0.018	39.448	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.036	-0.014	42.574	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.073	-0.051	44.938	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ASP	-1	-0.803	-0.923	47.370	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.898	-0.960	49.370	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.069	-0.007	50.591	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.059	-0.030	48.697	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.910	-0.932	51.076	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.886	-0.953	46.363	-0.039	-0.039	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.013	-0.013	44.507	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	TYR	0	-0.010	-0.015	40.454	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.008	-0.015	35.175	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	HIS	1	0.841	0.924	36.715	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.007	0.001	31.252	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.048	0.042	29.618	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.032	0.004	35.535	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.875	0.922	38.864	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.802	0.916	40.860	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.013	-0.007	34.153	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.062	-0.017	36.321	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.758	-0.894	32.487	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.018	-0.004	31.227	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.054	-0.042	32.542	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.037	-0.004	24.980	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.881	-0.888	29.326	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.079	-0.035	31.367	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.864	-0.955	30.075	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.908	0.960	30.923	0.075	0.075	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.035	0.040	30.636	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.782	0.878	26.229	0.137	0.137	0.000	0.000	0.000	0.000
179	A	179	GLN	0	-0.001	-0.017	27.868	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.830	-0.874	29.605	-0.078	-0.078	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.029	-0.010	26.142	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.010	-0.059	23.805	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-1.002	-0.988	26.487	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.031	-0.010	28.050	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.012	-0.016	21.379	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.939	0.972	23.845	0.165	0.165	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.011	0.014	26.227	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.026	-0.011	26.480	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.030	-0.006	21.082	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.922	-0.965	24.562	-0.114	-0.114	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.790	0.917	27.199	0.069	0.069	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.012	0.014	24.976	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.032	-0.009	22.532	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.764	-0.894	19.285	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.015	-0.006	18.308	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.008	-0.003	18.714	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.877	0.939	18.956	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.100	-0.054	18.054	-0.017	-0.017	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.795	-0.897	21.870	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.001	-0.009	24.126	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.023	0.016	19.215	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	ASN	0	-0.054	-0.042	20.977	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.024	-0.002	22.834	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.002	0.016	24.676	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.063	-0.007	25.894	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.884	0.928	27.669	0.061	0.061	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.876	-0.937	30.787	-0.062	-0.062	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.948	-0.985	32.064	-0.064	-0.064	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.007	-0.002	34.625	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.074	-0.018	35.148	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.036	0.023	35.650	0.004	0.004	0.000	0.000	0.000	0.000
212	A	212	THR	0	0.009	-0.007	37.959	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.083	-0.023	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.937	-0.988	36.638	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	215	THR	0	-0.050	-0.034	40.324	0.002	0.002	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.971	-0.979	42.575	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.943	-0.965	41.701	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	GLU	-1	-0.954	-0.977	45.253	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.052	-0.026	45.936	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.101	-0.064	41.499	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.032	0.025	38.907	0.002	0.002	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.030	-0.004	32.848	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.070	0.019	34.726	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	HIS	0	0.033	0.012	28.813	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.943	0.961	29.455	0.023	0.023	0.000	0.000	0.000	0.000
226	A	226	HIS	1	0.842	0.917	29.937	0.037	0.037	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.007	-0.003	28.646	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.049	0.012	25.202	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ASN	0	0.114	0.085	21.115	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.005	0.020	23.734	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.016	-0.008	24.564	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.033	-0.014	24.383	-0.024	-0.024	0.000	0.000	0.000	0.000
233	A	233	ILE	0	0.021	0.026	20.752	-0.015	-0.015	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.822	0.886	16.847	0.213	0.213	0.000	0.000	0.000	0.000
235	A	235	LYS	1	0.899	0.961	18.968	0.147	0.147	0.000	0.000	0.000	0.000
236	A	236	TYR	0	-0.015	-0.049	21.296	-0.015	-0.015	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.050	0.022	17.516	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	HIS	0	-0.038	-0.012	15.193	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.794	-0.851	17.584	-0.189	-0.189	0.000	0.000	0.000	0.000
240	A	240	MET	0	0.008	0.009	19.665	0.000	0.000	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.049	-0.035	13.106	-0.044	-0.044	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.935	-0.934	16.944	-0.457	-0.457	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.959	-0.973	18.568	-0.203	-0.203	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.042	-0.038	20.493	0.019	0.019	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.001	-0.007	15.818	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.059	-0.052	14.820	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	HIS	0	-0.086	-0.031	15.875	-0.032	-0.032	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.065	-0.038	17.725	0.015	0.015	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.900	-0.934	14.216	-0.164	-0.164	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.009	0.002	15.355	0.044	0.044	0.000	0.000	0.000	0.000
251	A	251	MET	0	-0.072	-0.026	13.713	0.017	0.017	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.044	-0.025	13.620	-0.042	-0.042	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.021	0.007	14.091	0.052	0.052	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.035	0.010	16.098	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.860	-0.939	18.022	0.029	0.029	0.000	0.000	0.000	0.000
256	A	256	MET	0	-0.058	-0.031	17.280	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	257	PRO	0	0.050	0.039	21.099	0.005	0.005	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	-0.018	23.584	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.045	0.016	17.400	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	THR	0	0.001	-0.016	18.937	0.012	0.012	0.000	0.000	0.000	0.000
261	A	261	THR	0	0.040	0.000	14.665	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.896	-0.949	13.977	-0.086	-0.086	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.845	-0.901	15.212	-0.107	-0.107	0.000	0.000	0.000	0.000
264	A	264	ALA	0	0.049	0.014	13.118	-0.037	-0.037	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.854	0.943	10.388	0.059	0.059	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.077	-0.032	10.853	-0.114	-0.114	0.000	0.000	0.000	0.000
267	A	267	TYR	0	-0.029	-0.049	13.412	-0.065	-0.065	0.000	0.000	0.000	0.000
268	A	268	THR	0	-0.033	-0.022	9.227	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.025	0.037	7.407	0.108	0.108	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.810	-0.925	2.874	-5.564	-2.763	0.478	-1.618	-1.661	-0.020
271	A	271	GLU	-1	-0.968	-0.990	5.304	-2.104	-2.104	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.768	0.883	7.636	0.779	0.779	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.920	0.983	10.291	1.087	1.087	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.704	-0.840	11.970	-0.225	-0.225	0.000	0.000	0.000	0.000
275	A	275	LEU	0	0.018	-0.004	13.155	0.015	0.015	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.039	0.029	9.826	0.041	0.041	0.000	0.000	0.000	0.000
277	A	277	MET	0	-0.028	-0.006	9.488	0.182	0.182	0.000	0.000	0.000	0.000
278	A	278	VAL	0	0.027	0.009	11.926	-0.073	-0.073	0.000	0.000	0.000	0.000
279	A	279	PHE	0	-0.017	0.026	15.121	0.037	0.037	0.000	0.000	0.000	0.000
280	A	280	GLN	0	0.056	0.030	16.352	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	281	PHE	0	0.027	-0.001	18.993	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.786	-0.864	20.689	0.036	0.036	0.000	0.000	0.000	0.000
283	A	283	HIS	0	-0.012	-0.026	19.817	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.104	-0.043	23.238	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.877	-0.940	25.738	0.019	0.019	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.061	-0.027	24.337	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	287	ASP	-1	-0.823	-0.897	28.264	0.038	0.038	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.034	-0.013	30.791	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	289	GLY	0	-0.015	-0.003	32.718	0.001	0.001	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.917	-0.975	34.412	0.012	0.012	0.000	0.000	0.000	0.000
291	A	291	GLY	0	-0.031	-0.010	36.097	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.004	0.011	33.952	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.916	0.940	32.161	-0.012	-0.012	0.000	0.000	0.000	0.000
294	A	294	TRP	0	0.049	0.008	34.044	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.880	-0.915	36.937	0.014	0.014	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.018	-0.020	35.817	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.860	0.931	34.342	-0.019	-0.019	0.000	0.000	0.000	0.000
298	A	298	PRO	0	-0.036	-0.009	34.417	0.002	0.002	0.000	0.000	0.000	0.000
299	A	299	CYS	0	0.050	0.029	28.988	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.008	-0.001	31.176	0.003	0.003	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.059	0.019	26.015	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	LEU	0	-0.023	-0.009	26.674	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.023	0.018	26.174	0.004	0.004	0.000	0.000	0.000	0.000
304	A	304	LEU	0	0.029	0.019	23.140	0.003	0.003	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.817	0.908	22.101	-0.083	-0.083	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.919	-0.949	21.097	0.074	0.074	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.004	0.000	20.644	0.011	0.011	0.000	0.000	0.000	0.000
308	A	308	LEU	0	0.036	-0.003	18.344	0.006	0.006	0.000	0.000	0.000	0.000
309	A	309	THR	0	-0.006	-0.014	16.613	0.023	0.023	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.845	0.925	15.913	-0.035	-0.035	0.000	0.000	0.000	0.000
311	A	311	TRP	0	-0.027	-0.034	13.934	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	312	GLN	0	-0.024	0.006	12.176	0.024	0.024	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.877	0.939	11.098	-0.162	-0.162	0.000	0.000	0.000	0.000
314	A	314	ALA	0	-0.052	-0.021	11.376	0.002	0.002	0.000	0.000	0.000	0.000
315	A	315	LEU	0	-0.034	-0.019	8.169	-0.064	-0.064	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.859	-0.913	6.835	0.377	0.377	0.000	0.000	0.000	0.000
317	A	317	HIS	0	-0.043	-0.046	5.350	0.153	0.153	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.019	-0.001	4.735	-0.416	-0.231	-0.001	-0.009	-0.175	0.000
319	A	319	GLY	0	0.051	0.037	5.539	0.222	0.222	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.030	-0.031	4.369	0.647	0.813	-0.001	-0.011	-0.154	0.000
321	A	321	ASN	0	-0.011	-0.006	7.323	-0.266	-0.266	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.024	-0.020	10.773	0.077	0.077	0.000	0.000	0.000	0.000
323	A	323	LEU	0	-0.025	-0.009	13.195	-0.023	-0.023	0.000	0.000	0.000	0.000
324	A	324	TYR	0	-0.004	-0.026	16.080	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	325	TRP	0	0.029	0.005	19.802	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	326	ASN	0	-0.021	-0.036	23.225	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	327	ASN	0	0.069	0.033	23.630	0.003	0.003	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.088	0.065	26.236	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	ASP	-1	-0.842	-0.922	27.942	0.010	0.010	0.000	0.000	0.000	0.000
330	A	330	GLN	0	-0.026	-0.025	26.151	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	PRO	0	-0.030	-0.004	29.594	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ARG	1	0.872	0.911	29.728	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	333	VAL	0	0.027	0.017	25.704	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	VAL	0	-0.062	-0.034	28.923	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.027	-0.048	31.398	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	336	ARG	1	0.777	0.898	27.751	-0.047	-0.047	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.047	-0.032	25.518	0.001	0.001	0.000	0.000	0.000	0.000
338	A	338	GLY	0	-0.023	0.006	29.988	0.003	0.003	0.000	0.000	0.000	0.000
339	A	339	ASN	0	-0.015	-0.004	31.691	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	340	ASP	-1	-0.824	-0.896	35.268	0.038	0.038	0.000	0.000	0.000	0.000
341	A	341	GLY	0	0.026	0.013	36.667	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	342	MET	0	-0.069	-0.050	39.520	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.011	0.013	35.761	0.000	0.000	0.000	0.000	0.000	0.000
344	A	344	ARG	1	0.943	0.999	34.727	-0.040	-0.040	0.000	0.000	0.000	0.000
345	A	345	ILE	0	-0.014	-0.021	33.419	0.003	0.003	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.861	-0.938	32.220	0.054	0.054	0.000	0.000	0.000	0.000
347	A	347	SER	0	0.027	0.002	30.872	0.006	0.006	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.033	0.021	29.236	0.005	0.005	0.000	0.000	0.000	0.000
349	A	349	LYS	1	0.861	0.936	27.535	-0.056	-0.056	0.000	0.000	0.000	0.000
350	A	350	MET	0	-0.048	0.016	26.254	0.011	0.011	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.038	-0.007	25.104	0.009	0.009	0.000	0.000	0.000	0.000
352	A	352	ALA	0	0.019	0.035	23.121	0.010	0.010	0.000	0.000	0.000	0.000
353	A	353	THR	0	-0.023	-0.023	21.474	0.013	0.013	0.000	0.000	0.000	0.000
354	A	354	VAL	0	-0.013	-0.003	20.369	0.013	0.013	0.000	0.000	0.000	0.000
355	A	355	LEU	0	0.022	0.037	17.623	0.015	0.015	0.000	0.000	0.000	0.000
356	A	356	HIS	0	0.019	-0.009	16.948	0.029	0.029	0.000	0.000	0.000	0.000
357	A	357	MET	0	-0.043	-0.009	16.377	0.019	0.019	0.000	0.000	0.000	0.000
358	A	358	MET	0	-0.034	0.008	14.156	0.006	0.006	0.000	0.000	0.000	0.000
359	A	359	LYS	1	0.876	0.940	4.608	-0.198	-0.166	-0.001	0.000	-0.030	0.000
360	A	360	GLY	0	0.033	0.011	9.380	-0.015	-0.015	0.000	0.000	0.000	0.000
361	A	361	THR	0	-0.011	-0.014	10.299	0.023	0.023	0.000	0.000	0.000	0.000
362	A	362	PRO	0	-0.012	0.000	12.652	-0.041	-0.041	0.000	0.000	0.000	0.000
363	A	363	TYR	0	-0.013	-0.026	15.093	-0.022	-0.022	0.000	0.000	0.000	0.000
364	A	364	ILE	0	-0.036	-0.018	19.295	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	365	TYR	0	-0.015	-0.004	22.765	-0.006	-0.006	0.000	0.000	0.000	0.000
366	A	366	GLN	0	0.115	0.068	25.869	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	GLY	0	0.073	0.027	28.942	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	368	GLU	-1	-0.848	-0.911	24.035	0.090	0.090	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.733	-0.813	27.046	0.056	0.056	0.000	0.000	0.000	0.000
370	A	370	ILE	0	-0.035	-0.021	28.455	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	371	GLY	0	-0.012	-0.023	30.878	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	372	MET	0	-0.067	-0.014	32.223	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.017	0.009	32.940	0.004	0.004	0.000	0.000	0.000	0.000
374	A	374	ASN	0	0.033	0.026	34.463	0.000	0.000	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.037	-0.021	36.590	0.000	0.000	0.000	0.000	0.000	0.000
376	A	376	ARG	1	0.832	0.913	40.054	-0.018	-0.018	0.000	0.000	0.000	0.000
377	A	377	PHE	0	0.015	0.024	42.253	0.000	0.000	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.836	-0.932	45.781	0.015	0.015	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.034	-0.009	48.546	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.031	0.007	45.131	0.001	0.001	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.919	-0.955	46.826	0.004	0.004	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.988	-0.998	46.373	0.010	0.010	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.045	-0.016	40.652	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ARG	1	0.816	0.886	41.065	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.810	-0.910	36.602	0.004	0.004	0.000	0.000	0.000	0.000
386	A	386	ILE	0	0.058	0.043	37.085	0.001	0.001	0.000	0.000	0.000	0.000
387	A	387	GLU	-1	-0.875	-0.917	34.422	0.007	0.007	0.000	0.000	0.000	0.000
388	A	388	THR	0	0.011	0.003	38.618	0.001	0.001	0.000	0.000	0.000	0.000
389	A	389	LEU	0	-0.026	-0.018	40.575	0.000	0.000	0.000	0.000	0.000	0.000
390	A	390	ASN	0	-0.048	-0.033	41.622	0.000	0.000	0.000	0.000	0.000	0.000
391	A	391	MET	0	-0.027	0.016	40.409	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	392	TYR	0	0.066	0.011	42.648	0.000	0.000	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.904	0.961	45.669	0.003	0.003	0.000	0.000	0.000	0.000
394	A	394	GLU	-1	-0.832	-0.913	43.466	-0.003	-0.003	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.925	0.953	41.692	-0.006	-0.006	0.000	0.000	0.000	0.000
396	A	396	VAL	0	-0.003	0.011	47.059	0.000	0.000	0.000	0.000	0.000	0.000
397	A	397	MET	0	-0.099	-0.063	49.963	0.000	0.000	0.000	0.000	0.000	0.000
398	A	398	GLU	-1	-0.977	-0.986	48.821	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	399	ARG	1	0.811	0.914	42.697	0.000	0.000	0.000	0.000	0.000	0.000
400	A	400	GLY	0	-0.038	0.006	50.604	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	GLU	-1	-0.906	-0.971	46.400	0.006	0.006	0.000	0.000	0.000	0.000
402	A	402	ASP	-1	-0.920	-0.973	49.923	0.009	0.009	0.000	0.000	0.000	0.000
403	A	403	ILE	0	0.039	0.011	49.047	0.001	0.001	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.915	-0.944	48.363	0.014	0.014	0.000	0.000	0.000	0.000
405	A	405	LYS	1	0.954	0.957	46.073	-0.012	-0.012	0.000	0.000	0.000	0.000
406	A	406	VAL	0	0.013	0.015	44.478	0.001	0.001	0.000	0.000	0.000	0.000
407	A	407	MET	0	0.028	0.016	43.509	0.000	0.000	0.000	0.000	0.000	0.000
408	A	408	GLN	0	0.007	0.012	43.144	0.001	0.001	0.000	0.000	0.000	0.000
409	A	409	SER	0	-0.056	-0.029	39.588	0.002	0.002	0.000	0.000	0.000	0.000
410	A	410	ILE	0	0.015	0.014	38.683	0.001	0.001	0.000	0.000	0.000	0.000
411	A	411	TYR	0	-0.036	-0.032	38.918	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	ILE	0	-0.035	-0.016	35.447	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	LYS	1	0.806	0.885	32.432	-0.024	-0.024	0.000	0.000	0.000	0.000
414	A	414	GLY	0	0.024	0.027	34.550	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	ARG	1	0.829	0.920	31.258	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.782	-0.897	34.484	0.012	0.012	0.000	0.000	0.000	0.000
417	A	417	ASN	0	-0.063	-0.024	34.599	0.001	0.001	0.000	0.000	0.000	0.000
418	A	418	ALA	0	-0.027	-0.007	31.212	0.002	0.002	0.000	0.000	0.000	0.000
419	A	419	ARG	1	0.854	0.934	32.150	-0.011	-0.011	0.000	0.000	0.000	0.000
420	A	420	THR	0	0.009	0.043	35.397	-0.002	-0.002	0.000	0.000	0.000	0.000
421	A	421	PRO	0	-0.014	-0.015	36.529	0.002	0.002	0.000	0.000	0.000	0.000
422	A	422	MET	0	-0.004	0.020	31.955	0.002	0.002	0.000	0.000	0.000	0.000
423	A	423	GLN	0	-0.025	-0.038	35.994	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	424	TRP	0	0.034	0.008	33.080	0.004	0.004	0.000	0.000	0.000	0.000
425	A	425	ASP	-1	-0.916	-0.991	38.574	0.021	0.021	0.000	0.000	0.000	0.000
426	A	426	ASP	-1	-0.881	-0.947	41.717	0.021	0.021	0.000	0.000	0.000	0.000
427	A	427	GLN	0	-0.071	-0.029	44.912	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	428	ASN	0	-0.011	-0.019	46.117	0.001	0.001	0.000	0.000	0.000	0.000
429	A	429	HIS	0	0.052	0.030	44.593	0.001	0.001	0.000	0.000	0.000	0.000
430	A	430	ALA	0	0.023	0.018	40.949	0.001	0.001	0.000	0.000	0.000	0.000
431	A	431	GLY	0	0.006	0.008	41.288	0.001	0.001	0.000	0.000	0.000	0.000
432	A	432	PHE	0	-0.099	-0.035	38.221	0.000	0.000	0.000	0.000	0.000	0.000
433	A	433	THR	0	0.024	-0.016	41.287	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	434	THR	0	-0.081	-0.049	44.347	0.001	0.001	0.000	0.000	0.000	0.000
435	A	435	GLY	0	0.004	0.022	47.314	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	436	GLU	-1	-0.955	-0.998	48.394	0.008	0.008	0.000	0.000	0.000	0.000
437	A	437	PRO	0	-0.018	0.007	43.327	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	438	TRP	0	0.013	0.007	37.120	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	439	ILE	0	-0.044	-0.022	39.859	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	440	THR	0	0.024	0.007	43.041	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	VAL	0	0.049	0.025	41.156	0.001	0.001	0.000	0.000	0.000	0.000
442	A	442	ASN	0	0.042	0.022	38.868	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	443	PRO	0	0.037	0.001	41.878	0.001	0.001	0.000	0.000	0.000	0.000
444	A	444	ASN	0	-0.021	-0.010	39.360	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	TYR	0	0.021	0.008	40.787	0.002	0.002	0.000	0.000	0.000	0.000
446	A	446	LYS	1	0.909	0.972	41.842	-0.019	-0.019	0.000	0.000	0.000	0.000
447	A	447	GLU	-1	-0.968	-0.975	42.005	0.026	0.026	0.000	0.000	0.000	0.000
448	A	448	ILE	0	-0.067	-0.017	36.331	0.002	0.002	0.000	0.000	0.000	0.000
449	A	449	ASN	0	0.049	0.002	37.635	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	450	VAL	0	0.022	0.005	34.044	0.001	0.001	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.867	0.949	36.379	-0.025	-0.025	0.000	0.000	0.000	0.000
452	A	452	GLN	0	0.047	0.038	38.643	0.001	0.001	0.000	0.000	0.000	0.000
453	A	453	ALA	0	-0.014	-0.017	34.182	0.001	0.001	0.000	0.000	0.000	0.000
454	A	454	ILE	0	0.052	0.036	33.802	0.002	0.002	0.000	0.000	0.000	0.000
455	A	455	GLN	0	-0.060	-0.010	36.103	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	456	ASN	0	0.000	0.011	37.842	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	LYS	1	0.937	0.945	34.726	-0.043	-0.043	0.000	0.000	0.000	0.000
458	A	458	ASP	-1	-0.867	-0.921	33.694	0.056	0.056	0.000	0.000	0.000	0.000
459	A	459	SER	0	-0.089	-0.041	33.642	0.002	0.002	0.000	0.000	0.000	0.000
460	A	460	ILE	0	0.019	-0.001	29.217	0.003	0.003	0.000	0.000	0.000	0.000
461	A	461	PHE	0	0.036	0.029	28.971	0.006	0.006	0.000	0.000	0.000	0.000
462	A	462	TYR	0	-0.038	-0.038	28.517	0.004	0.004	0.000	0.000	0.000	0.000
463	A	463	TYR	0	-0.023	-0.013	25.260	0.001	0.001	0.000	0.000	0.000	0.000
464	A	464	TYR	0	-0.013	-0.041	23.570	0.005	0.005	0.000	0.000	0.000	0.000
465	A	465	LYS	1	0.896	0.967	23.543	-0.056	-0.056	0.000	0.000	0.000	0.000
466	A	466	LYS	1	0.941	0.979	23.902	-0.086	-0.086	0.000	0.000	0.000	0.000
467	A	467	LEU	0	0.001	-0.005	20.803	0.007	0.007	0.000	0.000	0.000	0.000
468	A	468	ILE	0	-0.008	0.005	19.337	0.018	0.018	0.000	0.000	0.000	0.000
469	A	469	GLU	-1	-0.968	-0.977	19.163	0.094	0.094	0.000	0.000	0.000	0.000
470	A	470	LEU	0	-0.018	-0.019	19.265	0.005	0.005	0.000	0.000	0.000	0.000
471	A	471	ARG	1	0.904	0.968	11.575	-0.309	-0.309	0.000	0.000	0.000	0.000
472	A	472	LYS	1	0.843	0.933	14.931	-0.148	-0.148	0.000	0.000	0.000	0.000
473	A	473	ASN	0	-0.062	-0.033	16.626	-0.007	-0.007	0.000	0.000	0.000	0.000
474	A	474	ASN	0	-0.045	-0.026	16.099	-0.007	-0.007	0.000	0.000	0.000	0.000
475	A	475	GLU	-1	-0.764	-0.904	10.181	0.164	0.164	0.000	0.000	0.000	0.000
476	A	476	ILE	0	-0.016	0.003	10.753	0.031	0.031	0.000	0.000	0.000	0.000
477	A	477	VAL	0	-0.007	0.010	11.573	0.017	0.017	0.000	0.000	0.000	0.000
478	A	478	VAL	0	-0.013	0.012	8.039	0.017	0.017	0.000	0.000	0.000	0.000
479	A	479	TYR	0	-0.052	-0.066	4.765	0.023	0.084	-0.001	-0.005	-0.055	0.000
480	A	480	GLY	0	-0.013	0.003	7.117	-0.043	-0.043	0.000	0.000	0.000	0.000
481	A	481	SER	0	-0.009	0.021	9.089	-0.001	-0.001	0.000	0.000	0.000	0.000
482	A	482	TYR	0	-0.011	-0.024	10.117	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	483	ASP	-1	-0.914	-0.968	13.050	0.196	0.196	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.051	-0.012	16.399	-0.006	-0.006	0.000	0.000	0.000	0.000
485	A	485	ILE	0	0.082	0.053	19.593	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.010	-0.020	22.786	-0.007	-0.007	0.000	0.000	0.000	0.000
487	A	487	GLU	-1	-0.892	-0.952	22.981	0.115	0.115	0.000	0.000	0.000	0.000
488	A	488	ASN	0	-0.022	-0.028	25.295	-0.005	-0.005	0.000	0.000	0.000	0.000
489	A	489	ASN	0	0.017	0.026	28.440	-0.009	-0.009	0.000	0.000	0.000	0.000
490	A	490	PRO	0	0.006	-0.003	29.280	0.003	0.003	0.000	0.000	0.000	0.000
491	A	491	SER	0	0.016	0.007	31.475	-0.003	-0.003	0.000	0.000	0.000	0.000
492	A	492	ILE	0	0.001	-0.002	26.837	0.001	0.001	0.000	0.000	0.000	0.000
493	A	493	PHE	0	0.001	0.012	20.360	0.001	0.001	0.000	0.000	0.000	0.000
494	A	494	ALA	0	0.011	-0.005	23.084	0.001	0.001	0.000	0.000	0.000	0.000
495	A	495	TYR	0	-0.049	-0.042	16.681	0.005	0.005	0.000	0.000	0.000	0.000
496	A	496	VAL	0	0.012	0.008	16.900	-0.004	-0.004	0.000	0.000	0.000	0.000
497	A	497	ARG	1	0.758	0.875	10.033	-0.276	-0.276	0.000	0.000	0.000	0.000
498	A	498	THR	0	-0.004	-0.011	13.068	-0.025	-0.025	0.000	0.000	0.000	0.000
499	A	499	TYR	0	0.014	0.002	7.773	0.033	0.033	0.000	0.000	0.000	0.000
500	A	500	GLY	0	0.002	0.019	12.242	-0.026	-0.026	0.000	0.000	0.000	0.000
501	A	501	VAL	0	-0.041	-0.040	14.118	0.000	0.000	0.000	0.000	0.000	0.000
502	A	502	GLU	-1	-0.909	-0.947	16.486	0.167	0.167	0.000	0.000	0.000	0.000
503	A	503	LYS	1	0.957	0.960	16.233	-0.199	-0.199	0.000	0.000	0.000	0.000
504	A	504	LEU	0	-0.011	0.011	15.760	-0.013	-0.013	0.000	0.000	0.000	0.000
505	A	505	LEU	0	0.006	0.010	18.587	0.009	0.009	0.000	0.000	0.000	0.000
506	A	506	VAL	0	0.006	0.012	18.757	-0.007	-0.007	0.000	0.000	0.000	0.000
507	A	507	ILE	0	-0.005	-0.009	21.798	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	508	ALA	0	0.027	0.010	25.019	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	509	ASN	0	0.011	0.007	26.683	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	PHE	0	0.026	-0.020	25.299	0.000	0.000	0.000	0.000	0.000	0.000
511	A	511	THR	0	-0.041	-0.016	30.365	-0.005	-0.005	0.000	0.000	0.000	0.000
512	A	512	ALA	0	0.012	-0.013	34.153	0.001	0.001	0.000	0.000	0.000	0.000
513	A	513	GLU	-1	-0.954	-0.974	36.852	0.042	0.042	0.000	0.000	0.000	0.000
514	A	514	GLU	-1	-0.939	-0.965	36.447	0.053	0.053	0.000	0.000	0.000	0.000
515	A	515	CYS	0	-0.085	-0.030	33.784	0.000	0.000	0.000	0.000	0.000	0.000
516	A	516	ILE	0	0.013	0.009	34.941	0.000	0.000	0.000	0.000	0.000	0.000
517	A	517	PHE	0	0.002	-0.005	26.222	0.002	0.002	0.000	0.000	0.000	0.000
518	A	518	GLU	-1	-0.971	-0.993	31.051	0.069	0.069	0.000	0.000	0.000	0.000
519	A	519	LEU	0	-0.033	-0.010	25.542	0.005	0.005	0.000	0.000	0.000	0.000
520	A	520	PRO	0	-0.017	-0.016	25.437	-0.003	-0.003	0.000	0.000	0.000	0.000
521	A	521	GLU	-1	-0.921	-0.972	27.479	0.102	0.102	0.000	0.000	0.000	0.000
522	A	522	ASP	-1	-0.967	-0.966	24.617	0.131	0.131	0.000	0.000	0.000	0.000
523	A	523	ILE	0	-0.084	-0.034	22.342	0.014	0.014	0.000	0.000	0.000	0.000
524	A	524	SER	0	0.029	0.014	24.316	-0.009	-0.009	0.000	0.000	0.000	0.000
525	A	525	TYR	0	-0.135	-0.114	24.317	0.016	0.016	0.000	0.000	0.000	0.000
526	A	526	SER	0	-0.022	-0.019	25.897	-0.003	-0.003	0.000	0.000	0.000	0.000
527	A	527	GLU	-1	-0.906	-0.952	25.783	0.094	0.094	0.000	0.000	0.000	0.000
528	A	528	VAL	0	0.009	0.012	25.670	0.010	0.010	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.933	-0.959	24.491	0.104	0.104	0.000	0.000	0.000	0.000
530	A	530	LEU	0	-0.020	-0.004	25.010	0.008	0.008	0.000	0.000	0.000	0.000
531	A	531	LEU	0	-0.021	-0.003	20.501	-0.001	-0.001	0.000	0.000	0.000	0.000
532	A	532	ILE	0	-0.022	-0.021	23.538	-0.005	-0.005	0.000	0.000	0.000	0.000
533	A	533	HIS	0	-0.022	-0.031	26.092	0.005	0.005	0.000	0.000	0.000	0.000
534	A	534	ASN	0	-0.029	-0.005	28.737	-0.002	-0.002	0.000	0.000	0.000	0.000
535	A	535	TYR	0	-0.001	0.004	30.900	-0.006	-0.006	0.000	0.000	0.000	0.000
536	A	536	ASP	-1	-0.891	-0.929	33.340	0.057	0.057	0.000	0.000	0.000	0.000
537	A	537	VAL	0	-0.030	-0.019	31.787	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	538	GLU	-1	-0.960	-0.957	33.832	0.057	0.057	0.000	0.000	0.000	0.000
539	A	539	ASN	0	-0.063	-0.064	31.154	0.003	0.003	0.000	0.000	0.000	0.000
540	A	540	GLY	0	0.094	0.067	32.092	0.004	0.004	0.000	0.000	0.000	0.000
541	A	541	PRO	0	-0.086	-0.041	32.950	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	542	ILE	0	0.071	0.018	26.594	-0.001	-0.001	0.000	0.000	0.000	0.000
543	A	543	GLU	-1	-0.863	-0.910	29.839	0.099	0.099	0.000	0.000	0.000	0.000
544	A	544	ASN	0	-0.015	-0.016	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
545	A	545	ILE	0	-0.021	0.019	29.791	-0.002	-0.002	0.000	0.000	0.000	0.000
546	A	546	THR	0	0.001	0.004	33.790	0.000	0.000	0.000	0.000	0.000	0.000
547	A	547	LEU	0	-0.043	-0.020	29.815	0.001	0.001	0.000	0.000	0.000	0.000
548	A	548	ARG	1	0.895	0.921	34.163	-0.063	-0.063	0.000	0.000	0.000	0.000
549	A	549	PRO	0	-0.008	0.006	34.512	0.003	0.003	0.000	0.000	0.000	0.000
550	A	550	TYR	0	0.023	0.002	31.618	-0.002	-0.002	0.000	0.000	0.000	0.000
551	A	551	GLU	-1	-0.812	-0.885	31.007	0.071	0.071	0.000	0.000	0.000	0.000
552	A	552	ALA	0	-0.018	-0.020	26.175	0.003	0.003	0.000	0.000	0.000	0.000
553	A	553	MET	0	-0.034	-0.012	26.273	-0.005	-0.005	0.000	0.000	0.000	0.000
554	A	554	VAL	0	0.016	0.014	20.409	0.007	0.007	0.000	0.000	0.000	0.000
555	A	555	PHE	0	0.030	0.011	22.764	-0.006	-0.006	0.000	0.000	0.000	0.000
556	A	556	LYS	1	0.905	0.961	18.690	-0.143	-0.143	0.000	0.000	0.000	0.000
557	A	557	LEU	0	-0.033	-0.022	20.969	-0.008	-0.008	0.000	0.000	0.000	0.000
558	A	558	LYS	1	0.891	0.945	21.190	-0.170	-0.170	0.000	0.000	0.000	0.000

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