FMO DATABASE

FMODB ID: 1JQKZ

Calculation Name: 1YF2-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YF2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57594

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	425
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-6912524.901711
FMO2-HF: Nuclear repulsion	6744237.151951
FMO2-HF: Total energy	-168287.74976
FMO2-MP2: Total energy	-168785.118277

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:MED )

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

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.
-8.802	-5.215	3.27	-2.448	-4.409	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.020

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	TYR	0	-0.014	-0.006	3.896	-0.695	0.841	-0.008	-0.700	-0.828	-0.001
4	A	4	LYS	1	0.929	0.956	6.309	1.567	1.567	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.866	-0.924	8.459	-0.440	-0.440	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.882	-0.951	11.139	-0.354	-0.354	0.000	0.000	0.000	0.000
7	A	7	ASN	0	-0.048	-0.019	12.289	0.033	0.033	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.019	0.026	15.888	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.800	0.884	16.393	0.224	0.224	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.970	1.009	20.157	-0.064	-0.064	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.016	-0.021	23.197	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.931	-0.932	25.420	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.063	-0.039	23.292	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.007	-0.005	24.529	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.931	-0.982	20.943	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.038	-0.005	19.458	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	PRO	0	-0.030	-0.026	15.297	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.911	-0.966	16.831	0.138	0.138	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.802	-0.909	14.595	0.353	0.353	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.138	-0.070	12.291	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.861	-0.925	18.716	0.111	0.111	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.084	-0.045	22.287	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.063	0.046	23.890	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.903	-0.967	26.229	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.005	-0.008	26.247	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.929	0.931	28.434	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.872	-0.919	29.119	0.072	0.072	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.027	-0.005	24.320	0.015	0.015	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.068	-0.019	26.236	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.951	0.985	28.669	-0.114	-0.114	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.875	0.933	31.300	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.020	0.030	30.512	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.903	0.957	33.971	-0.047	-0.047	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.071	0.022	36.603	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.028	0.024	38.890	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.020	-0.027	40.618	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.047	-0.072	44.182	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.021	0.037	46.461	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	1.005	0.979	49.371	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.011	-0.004	50.092	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.035	-0.013	52.464	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.004	0.021	54.442	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.818	-0.917	53.964	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.838	-0.944	53.744	0.013	0.013	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.041	-0.013	50.252	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.072	-0.055	47.108	0.000	0.000	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.896	0.965	49.566	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.047	-0.017	49.670	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.055	0.045	46.511	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	THR	0	-0.027	-0.037	42.743	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.049	-0.007	40.286	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.030	-0.022	37.400	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.007	0.002	39.053	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.038	0.012	35.289	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.901	0.907	38.524	0.005	0.005	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.017	0.001	37.335	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.919	-0.967	36.906	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.784	-0.885	36.333	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.034	-0.005	31.457	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	THR	0	0.058	0.023	32.293	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.117	-0.042	33.391	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.033	-0.023	30.420	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.009	0.008	25.389	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.849	0.933	18.949	0.066	0.066	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.074	-0.069	20.332	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.001	0.021	26.868	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.028	-0.040	29.456	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.015	-0.005	32.176	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.010	-0.007	35.702	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.876	0.953	38.636	0.016	0.016	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.011	-0.012	41.746	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.940	0.980	41.268	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.012	0.021	43.189	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.063	0.022	44.991	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.844	-0.937	44.604	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.912	-0.931	47.426	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.082	0.007	48.850	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.085	-0.017	42.161	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.016	-0.023	46.098	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.052	0.006	48.149	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.075	-0.070	46.688	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.022	-0.014	44.364	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.031	-0.002	41.870	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	TRP	0	-0.031	-0.014	34.716	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.062	0.020	36.828	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.049	-0.018	32.088	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.068	0.033	30.853	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.969	1.020	28.943	-0.080	-0.080	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.023	-0.009	24.080	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.023	-0.018	25.362	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.003	-0.007	24.846	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.045	-0.011	27.868	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.031	0.001	29.348	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	0.024	31.981	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	MET	0	-0.007	0.013	34.869	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.002	-0.016	37.152	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.005	-0.001	38.785	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.000	0.010	35.243	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	ILE	0	-0.005	0.009	34.639	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.041	0.030	31.257	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.910	-0.952	29.750	-0.063	-0.063	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.029	-0.014	25.846	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.027	0.004	27.021	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.011	0.008	22.349	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.043	-0.011	26.672	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.956	0.965	22.788	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.023	-0.016	28.821	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.921	-0.954	32.368	0.059	0.059	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.019	-0.007	34.252	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.036	0.042	36.505	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.019	0.005	35.636	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.058	0.076	39.004	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLN	0	0.067	0.055	40.268	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.022	-0.021	39.937	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.033	-0.005	34.524	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.013	-0.018	33.443	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.027	0.022	32.913	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.015	-0.022	28.213	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.003	-0.018	28.498	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.028	0.012	23.994	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.886	0.939	25.835	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.819	-0.910	24.029	0.173	0.173	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.074	-0.045	20.013	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.020	0.008	20.826	0.017	0.017	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.008	-0.023	20.329	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.878	-0.950	16.678	0.224	0.224	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.008	-0.035	19.831	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.813	-0.895	17.440	-0.023	-0.023	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.035	0.015	14.665	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.032	0.020	18.052	-0.029	-0.029	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.005	0.002	20.700	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.025	-0.024	17.108	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.013	0.015	18.229	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.013	-0.011	21.496	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.028	-0.001	22.580	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.948	0.983	20.207	0.144	0.144	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.064	-0.028	23.376	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.979	1.014	26.522	0.085	0.085	0.000	0.000	0.000	0.000
139	A	139	ASN	0	0.004	-0.016	28.678	0.012	0.012	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.055	-0.031	29.197	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.042	0.015	27.568	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.021	-0.042	32.212	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.858	0.942	33.584	0.083	0.083	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.038	0.026	35.323	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.007	-0.016	38.424	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	MET	0	0.006	-0.012	38.065	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.034	0.010	38.070	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	THR	0	0.080	0.024	41.357	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.003	0.009	44.464	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.015	-0.004	43.453	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.889	0.946	41.771	0.018	0.018	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.020	0.006	40.051	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.074	0.018	33.760	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.017	0.015	38.212	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.108	0.042	37.003	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.041	-0.026	36.428	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.015	-0.002	35.611	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.031	0.017	31.329	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.906	0.952	31.649	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.015	0.020	32.161	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.048	-0.011	28.693	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	LYS	1	1.012	1.011	27.829	0.007	0.007	0.000	0.000	0.000	0.000
163	A	163	ILE	0	-0.046	-0.017	22.428	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.011	0.002	19.307	0.015	0.015	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.010	-0.009	19.564	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.027	0.020	14.292	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.096	0.034	13.274	0.005	0.005	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.017	0.013	14.282	0.008	0.008	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.883	-0.951	9.963	0.971	0.971	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.726	-0.850	9.421	0.352	0.352	0.000	0.000	0.000	0.000
171	A	171	GLN	0	0.035	0.023	10.940	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.959	0.983	12.356	-0.480	-0.480	0.000	0.000	0.000	0.000
173	A	173	GLN	0	0.003	0.015	5.645	-0.502	-0.502	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.013	-0.017	9.398	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.002	-0.001	11.020	-0.089	-0.089	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.970	0.987	8.811	-0.255	-0.255	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.011	0.004	7.214	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.005	-0.010	11.190	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	THR	0	0.021	0.009	14.666	0.022	0.022	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.915	0.963	12.297	0.141	0.141	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.046	-0.023	13.017	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.779	-0.898	16.301	-0.159	-0.159	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.910	-0.943	18.088	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	184	GLY	0	-0.016	-0.002	18.756	0.010	0.010	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.080	-0.056	19.888	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.826	-0.920	22.299	-0.080	-0.080	0.000	0.000	0.000	0.000
187	A	187	ILE	0	0.028	0.030	21.074	0.013	0.013	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.051	-0.043	21.950	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.885	-0.932	25.660	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.944	0.986	27.543	0.083	0.083	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.127	-0.072	28.314	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.018	-0.011	28.649	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.082	0.042	31.743	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.942	0.970	33.496	0.067	0.067	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.024	0.012	33.645	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.868	-0.943	35.620	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.870	0.935	35.412	0.065	0.065	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.002	0.000	37.235	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.881	0.950	39.900	0.078	0.078	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.931	0.977	41.595	0.064	0.064	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.040	0.017	43.678	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.045	-0.031	42.237	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	MET	0	-0.016	0.004	45.767	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.057	0.025	47.615	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.956	0.972	46.163	0.045	0.045	0.000	0.000	0.000	0.000
206	A	206	LEU	0	-0.001	0.009	46.633	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.020	0.000	50.256	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	THR	0	-0.068	-0.030	52.853	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.875	0.910	54.024	0.034	0.034	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.045	0.028	53.647	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.056	-0.057	49.106	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.012	-0.004	52.610	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	HIS	1	0.862	0.940	54.298	0.038	0.038	0.000	0.000	0.000	0.000
214	A	214	SER	0	0.014	-0.001	56.840	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.931	0.985	59.402	0.025	0.025	0.000	0.000	0.000	0.000
216	A	216	PHE	0	-0.023	-0.015	56.994	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.907	0.980	62.761	0.031	0.031	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.968	0.973	64.165	0.020	0.020	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.030	0.000	63.702	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.851	-0.931	65.878	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.074	-0.030	60.191	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.034	-0.012	60.917	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.961	-0.979	60.185	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.003	0.022	58.806	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	PRO	0	-0.008	-0.003	57.647	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.850	-0.961	60.571	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.910	-0.944	61.379	-0.032	-0.032	0.000	0.000	0.000	0.000
228	A	228	TRP	0	-0.163	-0.096	55.131	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.870	-0.927	62.425	-0.028	-0.028	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.059	-0.044	63.288	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	231	PHE	0	0.002	0.013	64.427	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.939	-0.976	64.768	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.025	-0.008	59.905	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	LYS	1	0.906	0.950	63.527	0.030	0.030	0.000	0.000	0.000	0.000
235	A	235	ASP	-1	-0.789	-0.888	66.696	-0.033	-0.033	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.024	-0.003	61.439	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	PHE	0	-0.032	-0.041	57.651	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.916	-0.954	63.351	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.019	-0.020	62.417	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.911	0.970	61.854	0.045	0.045	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.016	-0.014	62.278	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.065	0.049	61.005	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.032	-0.039	61.600	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	THR	0	0.004	-0.023	60.000	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	PRO	0	0.008	0.029	60.538	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.048	0.000	62.353	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.060	0.016	59.162	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.909	0.956	61.919	0.041	0.041	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.933	0.987	64.038	0.041	0.041	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.106	0.044	60.776	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.878	-0.941	61.150	-0.046	-0.046	0.000	0.000	0.000	0.000
252	A	252	TYR	0	-0.055	-0.029	61.922	0.001	0.001	0.000	0.000	0.000	0.000
253	A	253	TRP	0	-0.030	-0.031	56.359	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.928	-0.951	56.523	-0.063	-0.063	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.003	-0.006	54.322	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	GLY	0	-0.022	0.000	55.399	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.930	-0.974	53.325	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.023	0.001	53.911	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ASN	0	-0.018	-0.001	49.964	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	TRP	0	-0.022	-0.024	53.182	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	ILE	0	-0.001	-0.006	50.894	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.006	-0.013	51.610	0.003	0.003	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.031	-0.009	51.471	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.006	0.002	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.753	-0.878	47.328	-0.076	-0.076	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.021	-0.011	46.475	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.043	-0.019	46.360	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.888	0.955	42.946	0.078	0.078	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.010	0.003	41.840	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.040	-0.016	37.918	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.918	-0.979	40.185	-0.075	-0.075	0.000	0.000	0.000	0.000
272	A	272	LYS	1	0.892	0.963	37.257	0.115	0.115	0.000	0.000	0.000	0.000
273	A	273	ILE	0	0.024	0.017	42.060	0.004	0.004	0.000	0.000	0.000	0.000
274	A	274	TYR	0	-0.106	-0.073	42.995	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.025	0.008	44.458	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.041	0.009	45.737	0.003	0.003	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.060	-0.035	45.535	0.001	0.001	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.017	0.029	47.516	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.939	-0.975	47.049	-0.077	-0.077	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.930	0.974	48.437	0.065	0.065	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.880	0.955	48.413	0.079	0.079	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.032	0.013	53.908	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.066	0.010	57.292	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	LYS	1	1.007	0.991	59.703	0.052	0.052	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.012	0.011	62.129	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.011	-0.005	61.740	0.002	0.002	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.041	-0.005	61.401	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.839	-0.937	63.678	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.903	0.960	67.175	0.043	0.043	0.000	0.000	0.000	0.000
290	A	290	CYS	0	-0.114	-0.047	65.143	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	ASN	0	0.005	0.017	67.304	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.064	-0.018	60.761	0.000	0.000	0.000	0.000	0.000	0.000
293	A	293	ASN	0	-0.004	-0.022	62.795	0.000	0.000	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.008	0.009	57.901	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	ILE	0	-0.087	-0.033	56.486	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	PRO	0	0.103	0.052	57.062	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.949	0.995	50.302	0.071	0.071	0.000	0.000	0.000	0.000
298	A	298	GLY	0	-0.013	-0.003	52.331	0.001	0.001	0.000	0.000	0.000	0.000
299	A	299	SER	0	0.019	-0.012	53.307	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.025	-0.004	53.264	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	301	ILE	0	-0.020	-0.004	51.695	0.002	0.002	0.000	0.000	0.000	0.000
302	A	302	ILE	0	0.030	-0.006	52.957	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.023	-0.026	52.987	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.032	-0.011	55.003	0.002	0.002	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.967	0.985	57.020	0.043	0.043	0.000	0.000	0.000	0.000
306	A	306	ALA	0	0.011	0.012	54.317	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.011	-0.007	50.266	0.001	0.001	0.000	0.000	0.000	0.000
308	A	308	VAL	0	0.047	0.054	52.603	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	309	GLY	0	0.022	0.002	52.878	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	TYR	0	-0.056	-0.017	45.714	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	311	VAL	0	0.000	0.006	49.570	0.001	0.001	0.000	0.000	0.000	0.000
312	A	312	ALA	0	-0.038	-0.018	47.990	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	313	VAL	0	0.035	0.021	48.513	0.003	0.003	0.000	0.000	0.000	0.000
314	A	314	LEU	0	-0.004	0.003	48.742	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	THR	0	-0.022	-0.014	45.638	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.045	-0.031	48.718	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.910	-0.946	51.410	-0.059	-0.059	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.016	-0.034	53.237	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	THR	0	0.002	0.026	55.422	0.003	0.003	0.000	0.000	0.000	0.000
320	A	320	PHE	0	0.012	-0.017	55.976	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.091	0.062	56.883	0.002	0.002	0.000	0.000	0.000	0.000
322	A	322	GLN	0	0.067	0.034	58.971	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	GLY	0	-0.063	-0.019	57.351	0.001	0.001	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.061	-0.031	55.074	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	325	LYS	1	0.923	0.971	57.514	0.044	0.044	0.000	0.000	0.000	0.000
326	A	326	GLY	0	0.004	0.018	57.580	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	327	LEU	0	-0.044	-0.020	57.729	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	PHE	0	0.023	0.004	58.285	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.072	0.037	57.932	0.002	0.002	0.000	0.000	0.000	0.000
330	A	330	LYS	1	0.860	0.944	61.583	0.037	0.037	0.000	0.000	0.000	0.000
331	A	331	ASN	0	0.074	0.037	63.696	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	ASN	0	-0.046	-0.026	58.179	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	ASP	-1	-0.891	-0.954	59.001	-0.048	-0.048	0.000	0.000	0.000	0.000
334	A	334	SER	0	-0.061	-0.023	60.840	0.001	0.001	0.000	0.000	0.000	0.000
335	A	335	VAL	0	0.018	0.006	57.433	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.022	0.006	50.841	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	THR	0	0.016	-0.022	53.070	0.000	0.000	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.789	-0.870	47.328	-0.069	-0.069	0.000	0.000	0.000	0.000
339	A	339	PHE	0	-0.017	-0.012	49.948	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	340	TYR	0	0.010	-0.027	51.673	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ALA	0	0.010	0.020	49.803	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.037	-0.048	43.245	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	TYR	0	0.007	0.005	49.651	0.001	0.001	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.025	-0.002	52.989	0.002	0.002	0.000	0.000	0.000	0.000
345	A	345	LYS	1	0.870	0.943	45.591	0.070	0.070	0.000	0.000	0.000	0.000
346	A	346	PHE	0	-0.057	-0.020	50.101	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.928	0.986	51.148	0.041	0.041	0.000	0.000	0.000	0.000
348	A	348	LYS	1	0.945	0.995	49.155	0.056	0.056	0.000	0.000	0.000	0.000
349	A	349	ASN	0	-0.029	-0.021	51.736	0.002	0.002	0.000	0.000	0.000	0.000
350	A	350	LEU	0	0.003	0.007	54.659	0.001	0.001	0.000	0.000	0.000	0.000
351	A	351	LEU	0	0.026	0.006	54.987	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.877	-0.963	52.656	-0.046	-0.046	0.000	0.000	0.000	0.000
353	A	353	ASN	0	-0.052	-0.025	57.268	0.002	0.002	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.014	-0.003	60.264	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	SER	0	0.002	0.004	59.372	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	GLY	0	-0.067	-0.051	60.875	0.000	0.000	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.003	0.024	61.660	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	SER	0	0.011	-0.005	64.400	0.001	0.001	0.000	0.000	0.000	0.000
359	A	359	THR	0	0.012	0.004	63.911	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	PHE	0	-0.072	-0.034	61.908	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	361	LYS	1	0.975	1.004	56.641	0.039	0.039	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.866	-0.946	60.174	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	363	LEU	0	-0.036	-0.015	58.472	0.001	0.001	0.000	0.000	0.000	0.000
364	A	364	SER	0	0.029	-0.007	61.823	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	365	LYS	1	0.968	0.964	64.480	0.036	0.036	0.000	0.000	0.000	0.000
366	A	366	SER	0	0.063	0.036	65.803	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	MET	0	-0.048	0.010	63.702	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.014	-0.011	59.005	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.910	-0.962	62.938	-0.035	-0.035	0.000	0.000	0.000	0.000
370	A	370	ASN	0	0.057	0.012	65.737	0.000	0.000	0.000	0.000	0.000	0.000
371	A	371	PHE	0	-0.039	0.002	58.327	0.001	0.001	0.000	0.000	0.000	0.000
372	A	372	LYS	1	0.972	0.983	63.530	0.029	0.029	0.000	0.000	0.000	0.000
373	A	373	ILE	0	-0.062	-0.029	59.062	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	PRO	0	0.028	0.014	57.705	0.001	0.001	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.001	0.027	59.868	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	376	PRO	0	0.011	0.010	56.595	0.001	0.001	0.000	0.000	0.000	0.000
377	A	377	PRO	0	0.094	0.066	58.376	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.010	-0.002	56.285	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.861	-0.939	53.105	-0.055	-0.055	0.000	0.000	0.000	0.000
380	A	380	GLU	-1	-0.706	-0.833	53.283	-0.044	-0.044	0.000	0.000	0.000	0.000
381	A	381	GLN	0	-0.017	-0.023	52.580	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	382	LYS	1	0.977	0.985	50.666	0.052	0.052	0.000	0.000	0.000	0.000
383	A	383	GLN	0	0.002	0.012	48.790	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.011	0.015	47.685	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	385	ALA	0	0.018	0.006	47.391	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	LYS	1	0.968	0.987	41.836	0.081	0.081	0.000	0.000	0.000	0.000
387	A	387	ILE	0	0.002	0.014	43.092	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	388	LEU	0	0.006	0.002	42.271	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	389	SER	0	-0.018	-0.012	42.082	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	390	SER	0	-0.053	-0.042	39.220	-0.008	-0.008	0.000	0.000	0.000	0.000
391	A	391	VAL	0	-0.020	-0.006	37.633	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	392	ASP	-1	-0.764	-0.883	37.024	-0.089	-0.089	0.000	0.000	0.000	0.000
393	A	393	LYS	1	0.930	0.970	34.689	0.116	0.116	0.000	0.000	0.000	0.000
394	A	394	SER	0	0.019	0.000	33.207	-0.011	-0.011	0.000	0.000	0.000	0.000
395	A	395	ILE	0	-0.026	-0.011	32.175	-0.009	-0.009	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.875	-0.945	32.159	-0.130	-0.130	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.007	-0.001	29.426	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	398	LYS	1	0.902	0.956	27.843	0.114	0.114	0.000	0.000	0.000	0.000
399	A	399	LYS	1	0.964	0.982	27.406	0.097	0.097	0.000	0.000	0.000	0.000
400	A	400	GLN	0	0.070	0.041	27.581	-0.019	-0.019	0.000	0.000	0.000	0.000
401	A	401	LYS	1	0.884	0.949	20.303	0.249	0.249	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.937	0.962	22.920	0.121	0.121	0.000	0.000	0.000	0.000
403	A	403	GLU	-1	-0.954	-0.971	23.568	-0.190	-0.190	0.000	0.000	0.000	0.000
404	A	404	LYS	1	0.900	0.952	19.827	0.295	0.295	0.000	0.000	0.000	0.000
405	A	405	LEU	0	-0.006	-0.003	17.528	-0.033	-0.033	0.000	0.000	0.000	0.000
406	A	406	GLN	0	0.068	0.036	19.268	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	407	ARG	1	0.944	0.977	21.274	0.250	0.250	0.000	0.000	0.000	0.000
408	A	408	MET	0	0.011	0.005	14.938	-0.027	-0.027	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.882	0.939	16.267	0.155	0.155	0.000	0.000	0.000	0.000
410	A	410	LYS	1	0.959	0.984	17.341	0.206	0.206	0.000	0.000	0.000	0.000
411	A	411	LYS	1	0.948	0.986	14.688	0.573	0.573	0.000	0.000	0.000	0.000
412	A	412	ILE	0	0.036	0.002	11.511	-0.003	-0.003	0.000	0.000	0.000	0.000
413	A	413	MET	0	-0.040	-0.010	14.183	0.001	0.001	0.000	0.000	0.000	0.000
414	A	414	GLU	-1	-0.951	-0.978	16.405	-0.215	-0.215	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.039	-0.030	13.056	0.012	0.012	0.000	0.000	0.000	0.000
416	A	416	LEU	0	0.033	0.013	9.315	-0.007	-0.007	0.000	0.000	0.000	0.000
417	A	417	LEU	0	-0.100	-0.030	13.111	0.076	0.076	0.000	0.000	0.000	0.000
418	A	418	THR	0	-0.018	-0.023	15.463	0.043	0.043	0.000	0.000	0.000	0.000
419	A	419	GLY	0	0.074	0.039	14.683	-0.014	-0.014	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.892	0.967	13.703	0.285	0.285	0.000	0.000	0.000	0.000
421	A	421	VAL	0	0.000	0.008	7.767	-0.111	-0.111	0.000	0.000	0.000	0.000
422	A	422	ARG	1	0.809	0.882	7.982	-0.068	-0.068	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.049	-0.014	3.924	-1.061	-0.970	0.000	-0.041	-0.051	0.000
424	A	424	LYS	1	0.958	0.980	2.642	-12.552	-10.818	3.277	-1.678	-3.332	0.008
425	A	425	THR	-1	-0.916	-0.946	4.551	2.366	2.592	0.001	-0.029	-0.198	0.000

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