FMO DATABASE

FMODB ID: 85MLY

Calculation Name: 1K9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U3L0

Base Structure: X-ray

Registration Date: 2023-09-20

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	497
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10994717.327837
FMO2-HF: Nuclear repulsion	10791892.385138
FMO2-HF: Total energy	-202824.942699
FMO2-MP2: Total energy	-203429.383104

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:3:GLU)

Summations of interaction energy for fragment #1(A:3:GLU)

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.
38.33	41.997	5.528	-4.716	-4.479	-0.009

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.959 / q_NPA : -0.993

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	5	PHE	0	0.016	0.005	3.816	-7.349	-5.106	-0.027	-1.098	-1.118	0.004
4	A	6	GLN	0	-0.064	-0.051	2.169	2.173	2.174	5.539	-2.921	-2.619	-0.019
5	A	7	ASN	0	0.093	0.054	5.921	-2.413	-2.413	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.868	-0.956	9.744	18.935	18.935	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.029	0.021	11.779	-0.678	-0.678	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.024	0.019	10.017	-0.583	-0.583	0.000	0.000	0.000	0.000
9	A	11	LYS	1	0.882	0.953	4.946	-28.724	-28.724	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.020	-0.019	10.857	-0.278	-0.278	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.011	0.010	14.285	-0.622	-0.622	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.029	0.006	9.438	-0.686	-0.686	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.053	-0.023	13.550	-0.523	-0.523	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.916	0.957	15.003	-13.204	-13.204	0.000	0.000	0.000	0.000
15	A	17	TYR	0	0.075	0.040	16.045	-0.469	-0.469	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.983	1.003	12.052	-18.909	-18.909	0.000	0.000	0.000	0.000
17	A	19	ARG	1	0.911	0.977	17.792	-12.080	-12.080	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.057	0.022	20.884	-0.388	-0.388	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.004	-0.003	18.438	-0.280	-0.280	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.016	-0.024	20.515	-0.246	-0.246	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.004	0.004	22.490	-0.342	-0.342	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.059	0.046	24.155	-0.413	-0.413	0.000	0.000	0.000	0.000
23	A	25	HIS	0	-0.043	-0.018	22.666	-0.542	-0.542	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.002	-0.013	24.639	-0.339	-0.339	0.000	0.000	0.000	0.000
25	A	27	GLN	0	-0.004	-0.018	27.923	-0.448	-0.448	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.002	0.009	26.202	-0.284	-0.284	0.000	0.000	0.000	0.000
27	A	29	VAL	0	-0.030	-0.007	27.707	-0.285	-0.285	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.054	-0.038	30.227	-0.368	-0.368	0.000	0.000	0.000	0.000
29	A	31	GLY	0	0.029	0.013	32.123	-0.314	-0.314	0.000	0.000	0.000	0.000
30	A	32	TRP	0	0.008	-0.005	31.447	-0.191	-0.191	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.848	-0.943	33.455	8.225	8.225	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.018	-0.012	35.712	-0.276	-0.276	0.000	0.000	0.000	0.000
33	A	35	GLU	-1	-0.929	-0.970	36.825	7.861	7.861	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.084	-0.029	35.409	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.077	-0.047	36.288	-0.242	-0.242	0.000	0.000	0.000	0.000
36	A	38	MET	0	-0.063	0.007	39.636	-0.170	-0.170	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.014	0.017	41.283	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	40	LYS	1	1.030	0.997	44.779	-6.247	-6.247	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.981	-1.002	46.349	6.182	6.182	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.000	0.015	43.404	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.016	-0.003	41.843	0.123	0.123	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.007	0.014	42.808	0.111	0.111	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.888	-0.961	41.894	7.038	7.038	0.000	0.000	0.000	0.000
44	A	46	ARG	1	0.821	0.923	36.148	-8.170	-8.170	0.000	0.000	0.000	0.000
45	A	47	SER	0	0.010	-0.004	38.159	0.230	0.230	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.006	0.006	39.021	0.138	0.138	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.009	0.010	36.005	0.139	0.139	0.000	0.000	0.000	0.000
48	A	50	GLN	0	0.034	-0.003	34.256	0.031	0.031	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.003	0.000	34.362	0.225	0.225	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.916	-0.969	35.514	8.096	8.096	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.029	-0.011	30.270	0.265	0.265	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.024	-0.013	30.567	0.448	0.448	0.000	0.000	0.000	0.000
53	A	55	VAL	0	0.018	0.017	31.439	0.187	0.187	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.016	0.018	28.257	0.197	0.197	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.067	-0.045	26.497	0.281	0.281	0.000	0.000	0.000	0.000
56	A	58	HIS	0	0.006	0.002	26.901	0.529	0.529	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.942	-0.967	29.242	9.029	9.029	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.094	-0.066	24.350	0.189	0.189	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.025	-0.005	23.234	0.410	0.410	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.020	-0.008	25.064	0.227	0.227	0.000	0.000	0.000	0.000
61	A	63	HIS	0	-0.001	0.027	25.354	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	64	PRO	0	0.039	0.008	25.785	0.389	0.389	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.937	-0.988	23.477	11.005	11.005	0.000	0.000	0.000	0.000
64	A	66	PHE	0	-0.072	-0.030	18.283	0.621	0.621	0.000	0.000	0.000	0.000
65	A	67	VAL	0	0.057	0.023	21.408	0.498	0.498	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.030	0.005	23.014	0.598	0.598	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.011	0.000	17.977	0.281	0.281	0.000	0.000	0.000	0.000
68	A	70	VAL	0	0.023	0.006	18.767	0.671	0.671	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.922	-0.963	19.826	12.305	12.305	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.892	0.955	18.250	-13.594	-13.594	0.000	0.000	0.000	0.000
71	A	73	ALA	0	-0.037	-0.040	15.912	0.291	0.291	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.876	0.935	17.211	-11.941	-11.941	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.017	0.006	19.683	-0.116	-0.116	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.086	-0.031	14.317	-0.086	-0.086	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.908	-0.956	17.067	14.114	14.114	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.083	-0.044	12.610	0.382	0.382	0.000	0.000	0.000	0.000
77	A	79	LEU	0	-0.012	0.008	10.849	1.531	1.531	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.011	0.010	5.616	-1.924	-1.924	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.891	-0.983	7.855	32.708	32.708	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.030	0.016	4.640	-3.120	-2.986	-0.001	-0.008	-0.125	0.000
81	A	83	GLU	-1	-0.798	-0.916	7.819	25.225	25.225	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.926	0.970	10.347	-24.208	-24.208	0.000	0.000	0.000	0.000
83	A	85	GLY	0	0.046	0.000	12.189	-1.584	-1.584	0.000	0.000	0.000	0.000
84	A	86	ILE	0	-0.018	-0.012	10.891	-1.243	-1.243	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.001	0.002	14.428	-1.198	-1.198	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.762	0.862	16.640	-17.384	-17.384	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.028	0.017	17.498	-0.929	-0.929	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.025	-0.021	16.917	-0.852	-0.852	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.839	-0.914	20.466	11.897	11.897	0.000	0.000	0.000	0.000
90	A	92	ARG	1	0.855	0.927	22.268	-12.534	-12.534	0.000	0.000	0.000	0.000
91	A	93	SER	0	0.001	-0.005	23.038	-0.633	-0.633	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.006	-0.003	22.700	-0.565	-0.565	0.000	0.000	0.000	0.000
93	A	95	ARG	1	0.933	0.970	26.314	-11.176	-11.176	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.004	-0.013	27.472	-0.401	-0.401	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.031	-0.005	28.570	-0.332	-0.332	0.000	0.000	0.000	0.000
96	A	98	ARG	1	0.904	0.940	27.723	-10.710	-10.710	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.005	0.026	32.549	-0.186	-0.186	0.000	0.000	0.000	0.000
98	A	100	PHE	0	-0.031	-0.008	34.431	-0.293	-0.293	0.000	0.000	0.000	0.000
99	A	101	PRO	0	0.021	0.027	37.031	0.105	0.105	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.035	0.011	38.284	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.871	-1.002	39.697	7.207	7.207	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.003	0.001	40.092	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.044	0.023	36.255	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.892	0.990	40.504	-7.039	-7.039	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.765	-0.854	43.407	6.662	6.662	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.045	0.033	40.395	-0.102	-0.102	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.018	0.020	41.372	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.962	-0.990	43.091	6.472	6.472	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.028	-0.037	46.646	-0.154	-0.154	0.000	0.000	0.000	0.000
110	A	112	THR	0	0.027	0.004	42.253	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	113	SER	0	-0.029	0.027	45.439	-0.101	-0.101	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.005	-0.014	46.714	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	115	ALA	0	-0.014	-0.003	47.890	-0.134	-0.134	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.025	-0.044	45.709	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.882	0.948	48.162	-6.644	-6.644	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.000	0.004	51.187	-0.089	-0.089	0.000	0.000	0.000	0.000
117	A	119	TRP	0	-0.017	-0.013	47.942	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.875	-0.945	48.951	6.605	6.605	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.939	-0.976	52.033	5.512	5.512	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.029	-0.015	54.409	-0.086	-0.086	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.950	0.987	49.060	-6.635	-6.635	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.051	-0.021	54.510	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.867	0.920	56.517	-5.497	-5.497	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.853	-0.922	57.960	5.530	5.530	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.869	-0.922	58.541	5.236	5.236	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.050	0.006	53.004	0.066	0.066	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.030	-0.025	56.901	0.064	0.064	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.897	0.958	57.454	-5.350	-5.350	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.002	-0.016	48.516	0.057	0.057	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.903	-0.946	53.407	5.610	5.610	0.000	0.000	0.000	0.000
131	A	133	PRO	0	0.020	0.011	54.168	0.081	0.081	0.000	0.000	0.000	0.000
132	A	134	TRP	0	-0.030	-0.029	50.956	0.090	0.090	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.034	0.019	48.506	0.134	0.134	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.790	-0.896	49.671	6.035	6.035	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.878	0.949	50.136	-5.905	-5.905	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.012	0.010	44.694	0.092	0.092	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.005	0.010	45.629	0.174	0.174	0.000	0.000	0.000	0.000
138	A	140	SER	0	-0.032	-0.017	46.404	0.127	0.127	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.019	-0.011	43.642	0.092	0.092	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.021	0.011	41.742	0.173	0.173	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.920	0.963	41.582	-6.503	-6.503	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.847	0.908	42.860	-6.727	-6.727	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.021	-0.009	38.396	0.118	0.118	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.007	-0.004	38.238	0.214	0.214	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.863	-0.911	38.280	7.590	7.590	0.000	0.000	0.000	0.000
146	A	148	TYR	0	-0.094	-0.035	37.711	0.008	0.008	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.081	-0.042	33.227	0.238	0.238	0.000	0.000	0.000	0.000
148	A	150	GLY	0	-0.005	0.018	34.063	0.255	0.255	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.121	-0.107	35.136	0.182	0.182	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.931	-0.967	34.664	8.787	8.787	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-1.011	-0.992	37.019	8.202	8.202	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.821	-0.906	38.803	7.483	7.483	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.067	0.034	38.880	0.247	0.247	0.000	0.000	0.000	0.000
154	A	156	TYR	0	-0.027	-0.036	38.901	0.221	0.221	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.784	-0.882	34.788	8.828	8.828	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.019	0.024	34.143	0.334	0.334	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.009	-0.010	34.005	0.228	0.228	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.018	-0.008	33.888	0.200	0.200	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.836	-0.904	28.807	11.247	11.247	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.009	0.009	29.521	0.448	0.448	0.000	0.000	0.000	0.000
161	A	163	TYR	0	-0.038	-0.016	30.254	0.263	0.263	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.810	-0.895	27.195	12.068	12.068	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.812	-0.881	22.039	14.083	14.083	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.013	-0.018	26.024	0.290	0.290	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.071	-0.020	27.405	-0.140	-0.140	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.896	0.931	29.012	-10.348	-10.348	0.000	0.000	0.000	0.000
167	A	169	THR	0	0.038	-0.008	33.740	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.994	1.001	36.057	-8.346	-8.346	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.823	-0.901	32.054	9.889	9.889	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.004	-0.012	34.872	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	173	GLU	-1	-0.878	-0.951	36.595	7.485	7.485	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.941	0.982	34.868	-9.144	-9.144	0.000	0.000	0.000	0.000
173	A	175	MET	0	-0.032	-0.015	32.861	-0.070	-0.070	0.000	0.000	0.000	0.000
174	A	176	PHE	0	0.037	-0.002	37.365	-0.111	-0.111	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.896	-0.930	40.618	6.963	6.963	0.000	0.000	0.000	0.000
176	A	178	VAL	0	-0.061	-0.018	38.378	-0.169	-0.169	0.000	0.000	0.000	0.000
177	A	179	LEU	0	-0.021	-0.026	38.765	-0.144	-0.144	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.782	-0.883	42.264	6.678	6.678	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.878	0.944	45.026	-6.726	-6.726	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.835	0.908	41.438	-7.809	-7.809	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.010	0.012	41.427	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.868	0.949	44.469	-6.442	-6.442	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.023	0.014	47.424	-0.107	-0.107	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.025	-0.014	43.741	-0.089	-0.089	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.014	0.011	47.208	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	188	ASP	-1	-0.824	-0.906	48.509	6.149	6.149	0.000	0.000	0.000	0.000
187	A	189	LYS	1	0.889	0.958	50.196	-6.316	-6.316	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.006	-0.010	45.989	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.077	-0.047	50.539	-0.084	-0.084	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-1.019	-1.009	52.954	5.544	5.544	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.905	-0.948	52.690	6.115	6.115	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.020	0.000	53.556	-0.070	-0.070	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.869	0.937	50.503	-6.367	-6.367	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.014	-0.001	47.222	0.064	0.064	0.000	0.000	0.000	0.000
195	A	197	PRO	0	0.005	0.012	50.347	-0.071	-0.071	0.000	0.000	0.000	0.000
196	A	198	ARG	1	1.018	0.997	50.965	-5.785	-5.785	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.972	-0.982	52.432	5.749	5.749	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.043	0.014	51.406	0.010	0.010	0.000	0.000	0.000	0.000
199	A	201	PRO	0	0.015	0.015	53.351	0.026	0.026	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.001	0.003	49.303	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	203	GLU	-1	-0.835	-0.910	50.080	6.449	6.449	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.896	0.937	51.792	-5.676	-5.676	0.000	0.000	0.000	0.000
203	A	205	GLU	-1	-0.903	-0.933	52.491	5.782	5.782	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.889	0.934	52.376	-5.699	-5.699	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.004	-0.014	46.470	0.026	0.026	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.904	-0.932	50.722	6.098	6.098	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.936	0.967	42.275	-7.328	-7.328	0.000	0.000	0.000	0.000
208	A	210	GLU	-1	-0.862	-0.948	45.491	6.792	6.792	0.000	0.000	0.000	0.000
209	A	211	TRP	0	-0.040	-0.024	45.448	0.157	0.157	0.000	0.000	0.000	0.000
210	A	212	MET	0	0.012	0.009	43.187	0.083	0.083	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.876	-0.921	41.286	7.715	7.715	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.903	0.951	40.339	-6.837	-6.837	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.003	0.011	40.511	0.215	0.215	0.000	0.000	0.000	0.000
214	A	216	ASN	0	0.020	-0.002	37.865	0.215	0.215	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.008	-0.004	35.573	0.333	0.333	0.000	0.000	0.000	0.000
216	A	218	TRP	0	0.020	0.016	35.678	0.363	0.363	0.000	0.000	0.000	0.000
217	A	219	ILE	0	0.013	0.007	34.359	0.216	0.216	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.017	0.011	31.475	0.337	0.337	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.041	-0.017	31.158	0.306	0.306	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.947	0.978	31.442	-8.774	-8.774	0.000	0.000	0.000	0.000
221	A	223	PHE	0	-0.021	0.008	28.895	0.175	0.175	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.005	-0.001	27.429	0.604	0.604	0.000	0.000	0.000	0.000
223	A	225	PHE	0	-0.028	-0.025	26.602	0.651	0.651	0.000	0.000	0.000	0.000
224	A	226	PRO	0	-0.022	0.006	23.946	-0.273	-0.273	0.000	0.000	0.000	0.000
225	A	227	LEU	0	0.078	0.009	26.652	0.084	0.084	0.000	0.000	0.000	0.000
226	A	228	GLY	0	-0.054	-0.012	29.422	0.008	0.008	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.087	-0.040	23.717	0.176	0.176	0.000	0.000	0.000	0.000
228	A	230	ARG	1	0.934	0.959	20.120	-14.856	-14.856	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.039	0.038	24.119	0.249	0.249	0.000	0.000	0.000	0.000
230	A	232	ARG	1	0.775	0.848	26.999	-9.848	-9.848	0.000	0.000	0.000	0.000
231	A	233	LEU	0	0.030	0.013	30.671	0.177	0.177	0.000	0.000	0.000	0.000
232	A	234	ASP	-1	-0.803	-0.860	33.767	9.051	9.051	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.014	-0.018	36.626	0.017	0.017	0.000	0.000	0.000	0.000
234	A	236	SER	0	0.042	0.028	37.989	0.059	0.059	0.000	0.000	0.000	0.000
235	A	237	ALA	0	0.013	0.015	40.100	-0.100	-0.100	0.000	0.000	0.000	0.000
236	A	238	HIS	0	-0.006	-0.019	39.179	-0.112	-0.112	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.028	-0.002	36.862	0.116	0.116	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.002	0.018	32.163	0.012	0.012	0.000	0.000	0.000	0.000
239	A	241	THR	0	0.025	-0.023	27.176	0.149	0.149	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.056	-0.032	27.729	-0.131	-0.131	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.935	-0.967	20.276	15.271	15.271	0.000	0.000	0.000	0.000
242	A	244	PHE	0	-0.023	0.004	24.268	-0.196	-0.196	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.044	0.013	20.188	0.249	0.249	0.000	0.000	0.000	0.000
244	A	246	ILE	0	0.044	0.029	14.268	-0.316	-0.316	0.000	0.000	0.000	0.000
245	A	247	ARG	1	0.752	0.854	14.539	-19.265	-19.265	0.000	0.000	0.000	0.000
246	A	248	ASP	-1	-0.809	-0.884	20.122	11.522	11.522	0.000	0.000	0.000	0.000
247	A	249	VAL	0	0.023	0.019	22.308	-0.079	-0.079	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.795	0.889	25.053	-11.193	-11.193	0.000	0.000	0.000	0.000
249	A	251	ILE	0	0.003	0.013	28.837	0.108	0.108	0.000	0.000	0.000	0.000
250	A	252	THR	0	0.002	0.003	31.516	-0.095	-0.095	0.000	0.000	0.000	0.000
251	A	253	THR	0	0.011	-0.001	35.273	0.012	0.012	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.922	0.966	38.280	-7.758	-7.758	0.000	0.000	0.000	0.000
253	A	255	TYR	0	0.004	-0.010	39.974	0.063	0.063	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.859	-0.936	44.892	7.221	7.221	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.019	0.013	47.790	-0.157	-0.157	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.041	-0.031	49.527	-0.150	-0.150	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.713	-0.808	48.362	6.927	6.927	0.000	0.000	0.000	0.000
258	A	260	PHE	0	0.035	-0.011	44.530	0.158	0.158	0.000	0.000	0.000	0.000
259	A	261	ARG	1	0.911	0.955	43.560	-6.896	-6.896	0.000	0.000	0.000	0.000
260	A	262	ARG	1	0.761	0.869	42.000	-6.728	-6.728	0.000	0.000	0.000	0.000
261	A	263	THR	0	0.029	0.019	41.032	0.263	0.263	0.000	0.000	0.000	0.000
262	A	264	ILE	0	0.026	0.024	38.662	0.253	0.253	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.017	-0.016	37.396	0.303	0.303	0.000	0.000	0.000	0.000
264	A	266	SER	0	0.042	0.035	36.372	0.207	0.207	0.000	0.000	0.000	0.000
265	A	267	THR	0	-0.015	-0.021	34.423	0.284	0.284	0.000	0.000	0.000	0.000
266	A	268	VAL	0	-0.036	-0.011	32.384	0.389	0.389	0.000	0.000	0.000	0.000
267	A	269	HIS	0	-0.069	-0.027	31.570	0.544	0.544	0.000	0.000	0.000	0.000
268	A	270	GLU	-1	-0.791	-0.902	30.895	10.405	10.405	0.000	0.000	0.000	0.000
269	A	271	PHE	0	-0.030	-0.007	26.607	0.561	0.561	0.000	0.000	0.000	0.000
270	A	272	GLY	0	-0.006	-0.006	27.176	0.543	0.543	0.000	0.000	0.000	0.000
271	A	273	HIS	1	0.818	0.896	25.831	-10.743	-10.743	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.048	0.005	24.649	0.623	0.623	0.000	0.000	0.000	0.000
273	A	275	LEU	0	-0.046	-0.012	22.186	0.712	0.712	0.000	0.000	0.000	0.000
274	A	276	TYR	0	0.011	0.006	18.781	1.141	1.141	0.000	0.000	0.000	0.000
275	A	277	GLU	-1	-0.761	-0.884	19.545	16.037	16.037	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.068	-0.040	19.131	0.853	0.853	0.000	0.000	0.000	0.000
277	A	279	GLN	0	-0.178	-0.104	17.395	0.598	0.598	0.000	0.000	0.000	0.000
278	A	280	GLN	0	0.058	0.069	14.919	1.454	1.454	0.000	0.000	0.000	0.000
279	A	281	ASP	-1	-0.800	-0.893	8.678	36.938	36.938	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.802	-0.904	11.489	21.413	21.413	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.810	0.906	3.308	-61.060	-59.771	0.017	-0.689	-0.617	0.006
282	A	284	PHE	0	-0.006	-0.008	7.278	1.254	1.254	0.000	0.000	0.000	0.000
283	A	285	MET	0	0.021	0.032	10.773	-2.537	-2.537	0.000	0.000	0.000	0.000
284	A	286	PHE	0	-0.087	-0.048	12.410	0.526	0.526	0.000	0.000	0.000	0.000
285	A	287	THR	0	-0.072	-0.055	10.714	-0.490	-0.490	0.000	0.000	0.000	0.000
286	A	288	PRO	0	0.015	-0.008	14.115	-0.119	-0.119	0.000	0.000	0.000	0.000
287	A	289	ILE	0	-0.022	0.037	11.405	-0.502	-0.502	0.000	0.000	0.000	0.000
288	A	290	ALA	0	-0.066	-0.018	14.291	0.666	0.666	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.096	0.039	15.470	-0.788	-0.788	0.000	0.000	0.000	0.000
290	A	292	GLY	0	-0.043	-0.032	18.386	0.476	0.476	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.049	-0.011	19.251	-0.374	-0.374	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.033	-0.043	20.841	-0.251	-0.251	0.000	0.000	0.000	0.000
293	A	295	LEU	0	0.057	0.026	24.644	0.103	0.103	0.000	0.000	0.000	0.000
294	A	296	GLY	0	0.044	0.022	27.993	-0.108	-0.108	0.000	0.000	0.000	0.000
295	A	297	ILE	0	-0.031	-0.010	21.812	-0.092	-0.092	0.000	0.000	0.000	0.000
296	A	298	HIS	0	0.027	0.035	23.417	-0.376	-0.376	0.000	0.000	0.000	0.000
297	A	299	GLU	-1	-0.899	-0.952	25.975	9.923	9.923	0.000	0.000	0.000	0.000
298	A	300	SER	0	-0.101	-0.058	25.761	-0.095	-0.095	0.000	0.000	0.000	0.000
299	A	301	GLN	0	-0.009	0.004	23.430	0.197	0.197	0.000	0.000	0.000	0.000
300	A	302	SER	0	0.033	0.030	26.695	-0.032	-0.032	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.924	0.951	29.882	-9.428	-9.428	0.000	0.000	0.000	0.000
302	A	304	PHE	0	-0.001	-0.001	27.231	-0.266	-0.266	0.000	0.000	0.000	0.000
303	A	305	TRP	0	0.023	0.007	25.628	-0.273	-0.273	0.000	0.000	0.000	0.000
304	A	306	GLU	-1	-0.808	-0.892	30.906	8.615	8.615	0.000	0.000	0.000	0.000
305	A	307	ASN	0	0.010	0.002	34.093	-0.411	-0.411	0.000	0.000	0.000	0.000
306	A	308	ILE	0	-0.041	-0.001	31.489	-0.204	-0.204	0.000	0.000	0.000	0.000
307	A	309	ILE	0	-0.025	-0.005	29.345	-0.133	-0.133	0.000	0.000	0.000	0.000
308	A	310	GLY	0	0.025	0.008	33.792	-0.244	-0.244	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.811	0.894	36.219	-8.375	-8.375	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.033	-0.007	36.501	-0.275	-0.275	0.000	0.000	0.000	0.000
311	A	313	LYS	1	0.988	0.974	38.719	-7.320	-7.320	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.841	-0.913	36.916	8.339	8.339	0.000	0.000	0.000	0.000
313	A	315	PHE	0	-0.015	-0.010	34.981	0.036	0.036	0.000	0.000	0.000	0.000
314	A	316	VAL	0	-0.015	-0.016	38.010	-0.090	-0.090	0.000	0.000	0.000	0.000
315	A	317	GLU	-1	-0.939	-0.974	41.340	7.591	7.591	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.040	-0.009	35.524	-0.092	-0.092	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.019	-0.018	37.730	-0.073	-0.073	0.000	0.000	0.000	0.000
318	A	320	TYR	0	-0.039	-0.029	41.073	-0.200	-0.200	0.000	0.000	0.000	0.000
319	A	321	PRO	0	-0.004	-0.015	42.970	-0.194	-0.194	0.000	0.000	0.000	0.000
320	A	322	VAL	0	0.037	0.026	40.778	-0.102	-0.102	0.000	0.000	0.000	0.000
321	A	323	LEU	0	-0.022	-0.016	43.514	-0.104	-0.104	0.000	0.000	0.000	0.000
322	A	324	LYS	1	0.840	0.920	46.205	-6.564	-6.564	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.936	-0.957	47.215	6.846	6.846	0.000	0.000	0.000	0.000
324	A	326	ASN	0	-0.071	-0.019	44.623	-0.115	-0.115	0.000	0.000	0.000	0.000
325	A	327	LEU	0	0.015	-0.001	46.793	-0.023	-0.023	0.000	0.000	0.000	0.000
326	A	328	PRO	0	0.048	0.031	50.549	-0.056	-0.056	0.000	0.000	0.000	0.000
327	A	329	PHE	0	0.030	0.012	49.936	-0.079	-0.079	0.000	0.000	0.000	0.000
328	A	330	MET	0	0.001	-0.008	48.309	-0.073	-0.073	0.000	0.000	0.000	0.000
329	A	331	SER	0	-0.082	-0.036	52.614	0.028	0.028	0.000	0.000	0.000	0.000
330	A	332	ASN	0	-0.068	-0.030	55.477	-0.114	-0.114	0.000	0.000	0.000	0.000
331	A	333	TYR	0	0.000	0.013	52.199	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	334	THR	0	-0.006	0.014	52.086	0.094	0.094	0.000	0.000	0.000	0.000
333	A	335	PRO	0	0.059	-0.005	46.937	0.032	0.032	0.000	0.000	0.000	0.000
334	A	336	GLU	-1	-0.865	-0.931	47.441	6.929	6.929	0.000	0.000	0.000	0.000
335	A	337	ASP	-1	-0.824	-0.907	49.072	6.163	6.163	0.000	0.000	0.000	0.000
336	A	338	VAL	0	0.005	0.007	44.859	0.028	0.028	0.000	0.000	0.000	0.000
337	A	339	TYR	0	0.046	0.033	42.071	0.187	0.187	0.000	0.000	0.000	0.000
338	A	340	LEU	0	-0.004	-0.016	45.748	0.092	0.092	0.000	0.000	0.000	0.000
339	A	341	TYR	0	-0.063	-0.050	46.777	0.074	0.074	0.000	0.000	0.000	0.000
340	A	342	PHE	0	-0.014	-0.027	40.498	0.050	0.050	0.000	0.000	0.000	0.000
341	A	343	ASN	0	-0.098	-0.031	42.418	0.331	0.331	0.000	0.000	0.000	0.000
342	A	344	ILE	0	-0.012	0.027	44.905	-0.055	-0.055	0.000	0.000	0.000	0.000
343	A	345	VAL	0	-0.027	-0.013	45.943	0.161	0.161	0.000	0.000	0.000	0.000
344	A	346	ARG	1	0.781	0.841	48.209	-6.614	-6.614	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.054	0.016	49.432	0.104	0.104	0.000	0.000	0.000	0.000
346	A	348	ASP	-1	-0.820	-0.916	49.398	6.322	6.322	0.000	0.000	0.000	0.000
347	A	349	PHE	0	0.014	-0.016	50.499	0.043	0.043	0.000	0.000	0.000	0.000
348	A	350	ILE	0	-0.018	-0.006	46.932	0.065	0.065	0.000	0.000	0.000	0.000
349	A	351	ARG	1	0.958	0.981	39.178	-7.837	-7.837	0.000	0.000	0.000	0.000
350	A	352	THR	0	-0.090	-0.056	42.046	0.108	0.108	0.000	0.000	0.000	0.000
351	A	353	GLU	-1	-0.839	-0.920	43.431	7.051	7.051	0.000	0.000	0.000	0.000
352	A	354	ALA	0	-0.054	0.000	43.813	-0.049	-0.049	0.000	0.000	0.000	0.000
353	A	355	ASP	-1	-0.737	-0.839	43.005	7.330	7.330	0.000	0.000	0.000	0.000
354	A	356	VAL	0	0.014	-0.025	38.906	0.076	0.076	0.000	0.000	0.000	0.000
355	A	357	VAL	0	-0.049	-0.021	40.808	0.141	0.141	0.000	0.000	0.000	0.000
356	A	358	THR	0	-0.021	-0.041	43.320	0.030	0.030	0.000	0.000	0.000	0.000
357	A	359	TYR	0	0.019	0.020	38.266	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	360	ASN	0	0.008	-0.028	37.879	0.106	0.106	0.000	0.000	0.000	0.000
359	A	361	PHE	0	0.020	0.011	41.057	0.023	0.023	0.000	0.000	0.000	0.000
360	A	362	HIS	0	0.031	0.019	43.650	-0.055	-0.055	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.070	-0.028	38.296	-0.047	-0.047	0.000	0.000	0.000	0.000
362	A	364	LEU	0	0.015	0.016	41.740	0.022	0.022	0.000	0.000	0.000	0.000
363	A	365	LEU	0	0.035	0.023	43.051	-0.027	-0.027	0.000	0.000	0.000	0.000
364	A	366	ARG	1	0.798	0.887	42.742	-7.328	-7.328	0.000	0.000	0.000	0.000
365	A	367	PHE	0	-0.010	0.003	40.223	0.003	0.003	0.000	0.000	0.000	0.000
366	A	368	LYS	1	0.915	0.956	42.339	-6.986	-6.986	0.000	0.000	0.000	0.000
367	A	369	LEU	0	0.030	0.008	45.592	-0.065	-0.065	0.000	0.000	0.000	0.000
368	A	370	GLU	-1	-0.717	-0.859	40.584	7.881	7.881	0.000	0.000	0.000	0.000
369	A	371	ARG	1	0.803	0.903	42.406	-7.527	-7.527	0.000	0.000	0.000	0.000
370	A	372	LEU	0	0.006	-0.002	43.923	-0.045	-0.045	0.000	0.000	0.000	0.000
371	A	373	MET	0	-0.044	0.002	46.081	-0.079	-0.079	0.000	0.000	0.000	0.000
372	A	374	VAL	0	-0.024	-0.022	41.621	-0.058	-0.058	0.000	0.000	0.000	0.000
373	A	375	SER	0	-0.077	-0.037	44.471	0.072	0.072	0.000	0.000	0.000	0.000
374	A	376	GLU	-1	-0.916	-0.947	46.153	6.128	6.128	0.000	0.000	0.000	0.000
375	A	377	GLU	-1	-0.978	-1.005	49.833	6.313	6.313	0.000	0.000	0.000	0.000
376	A	378	ILE	0	-0.044	-0.016	50.943	-0.143	-0.143	0.000	0.000	0.000	0.000
377	A	379	LYS	1	0.907	0.955	52.776	-5.697	-5.697	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.060	0.009	52.851	0.016	0.016	0.000	0.000	0.000	0.000
379	A	381	LYS	1	0.921	0.955	53.973	-5.293	-5.293	0.000	0.000	0.000	0.000
380	A	382	ASP	-1	-0.900	-0.951	55.807	5.496	5.496	0.000	0.000	0.000	0.000
381	A	383	LEU	0	-0.022	-0.012	49.925	0.032	0.032	0.000	0.000	0.000	0.000
382	A	384	PRO	0	-0.037	-0.010	53.554	0.057	0.057	0.000	0.000	0.000	0.000
383	A	385	GLU	-1	-0.798	-0.907	55.244	5.487	5.487	0.000	0.000	0.000	0.000
384	A	386	MET	0	-0.006	0.025	52.806	0.047	0.047	0.000	0.000	0.000	0.000
385	A	387	TRP	0	-0.040	-0.020	46.981	0.110	0.110	0.000	0.000	0.000	0.000
386	A	388	ASN	0	-0.023	-0.037	52.329	0.172	0.172	0.000	0.000	0.000	0.000
387	A	389	ASP	-1	-0.792	-0.872	54.959	5.633	5.633	0.000	0.000	0.000	0.000
388	A	390	GLU	-1	-0.838	-0.900	49.514	6.517	6.517	0.000	0.000	0.000	0.000
389	A	391	MET	0	-0.032	-0.003	49.422	0.090	0.090	0.000	0.000	0.000	0.000
390	A	392	GLU	-1	-0.866	-0.934	52.029	5.516	5.516	0.000	0.000	0.000	0.000
391	A	393	ARG	1	0.671	0.811	48.497	-6.502	-6.502	0.000	0.000	0.000	0.000
392	A	394	LEU	0	-0.093	-0.055	47.104	0.044	0.044	0.000	0.000	0.000	0.000
393	A	395	LEU	0	-0.037	-0.051	47.770	0.053	0.053	0.000	0.000	0.000	0.000
394	A	396	GLY	0	-0.009	0.020	51.640	-0.043	-0.043	0.000	0.000	0.000	0.000
395	A	397	ILE	0	-0.072	-0.025	52.611	-0.128	-0.128	0.000	0.000	0.000	0.000
396	A	398	ARG	1	0.814	0.870	55.235	-5.432	-5.432	0.000	0.000	0.000	0.000
397	A	399	PRO	0	-0.055	-0.018	53.950	-0.074	-0.074	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.852	0.924	56.670	-5.639	-5.639	0.000	0.000	0.000	0.000
399	A	401	LYS	1	0.907	0.962	58.255	-5.447	-5.447	0.000	0.000	0.000	0.000
400	A	402	TYR	0	0.065	0.017	55.956	0.067	0.067	0.000	0.000	0.000	0.000
401	A	403	SER	0	-0.003	-0.003	53.864	0.179	0.179	0.000	0.000	0.000	0.000
402	A	404	GLU	-1	-0.892	-0.926	52.712	5.805	5.805	0.000	0.000	0.000	0.000
403	A	405	GLY	0	0.030	0.011	52.373	0.064	0.064	0.000	0.000	0.000	0.000
404	A	406	ILE	0	0.024	-0.003	49.885	0.105	0.105	0.000	0.000	0.000	0.000
405	A	407	LEU	0	-0.025	-0.012	49.956	0.085	0.085	0.000	0.000	0.000	0.000
406	A	408	GLN	0	0.001	0.007	47.517	0.192	0.192	0.000	0.000	0.000	0.000
407	A	409	ASP	-1	-0.835	-0.904	44.002	7.362	7.362	0.000	0.000	0.000	0.000
408	A	410	ILE	0	0.022	0.018	43.328	-0.071	-0.071	0.000	0.000	0.000	0.000
409	A	411	HIS	0	0.020	0.017	38.824	-0.210	-0.210	0.000	0.000	0.000	0.000
410	A	412	TRP	0	0.031	-0.003	42.236	-0.032	-0.032	0.000	0.000	0.000	0.000
411	A	413	ALA	0	-0.006	0.007	44.509	-0.043	-0.043	0.000	0.000	0.000	0.000
412	A	414	HIS	0	-0.021	-0.041	40.829	0.035	0.035	0.000	0.000	0.000	0.000
413	A	415	GLY	0	0.031	0.031	41.498	0.102	0.102	0.000	0.000	0.000	0.000
414	A	416	SER	0	-0.098	-0.050	38.065	0.211	0.211	0.000	0.000	0.000	0.000
415	A	417	ILE	0	-0.018	-0.001	39.342	-0.079	-0.079	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.025	-0.003	36.976	0.156	0.156	0.000	0.000	0.000	0.000
417	A	419	TYR	0	0.007	-0.003	33.008	0.311	0.311	0.000	0.000	0.000	0.000
418	A	420	PHE	0	-0.013	-0.012	35.203	0.253	0.253	0.000	0.000	0.000	0.000
419	A	421	PRO	0	0.064	0.027	35.443	0.077	0.077	0.000	0.000	0.000	0.000
420	A	422	THR	0	0.002	-0.007	31.361	0.196	0.196	0.000	0.000	0.000	0.000
421	A	423	TYR	0	0.028	0.010	32.373	0.139	0.139	0.000	0.000	0.000	0.000
422	A	424	THR	0	-0.012	-0.003	34.394	0.013	0.013	0.000	0.000	0.000	0.000
423	A	425	ILE	0	0.034	-0.007	29.170	0.079	0.079	0.000	0.000	0.000	0.000
424	A	426	GLY	0	0.057	0.024	29.840	0.228	0.228	0.000	0.000	0.000	0.000
425	A	427	THR	0	-0.002	0.006	30.920	0.112	0.112	0.000	0.000	0.000	0.000
426	A	428	LEU	0	-0.045	-0.037	32.657	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	429	LEU	0	0.026	-0.001	26.385	0.077	0.077	0.000	0.000	0.000	0.000
428	A	430	SER	0	-0.041	-0.004	28.725	0.209	0.209	0.000	0.000	0.000	0.000
429	A	431	ALA	0	0.020	0.010	30.024	0.080	0.080	0.000	0.000	0.000	0.000
430	A	432	GLN	0	-0.015	-0.014	27.950	-0.127	-0.127	0.000	0.000	0.000	0.000
431	A	433	LEU	0	0.004	-0.013	23.703	0.208	0.208	0.000	0.000	0.000	0.000
432	A	434	TYR	0	-0.018	0.011	27.129	0.270	0.270	0.000	0.000	0.000	0.000
433	A	435	TYR	0	-0.012	-0.025	29.726	-0.042	-0.042	0.000	0.000	0.000	0.000
434	A	436	HIS	0	-0.085	-0.046	25.180	0.290	0.290	0.000	0.000	0.000	0.000
435	A	437	ILE	0	0.022	0.006	24.503	0.237	0.237	0.000	0.000	0.000	0.000
436	A	438	LYS	1	0.844	0.912	26.187	-9.256	-9.256	0.000	0.000	0.000	0.000
437	A	439	LYS	1	0.877	0.964	26.438	-11.819	-11.819	0.000	0.000	0.000	0.000
438	A	440	ASP	-1	-0.866	-0.886	22.657	14.119	14.119	0.000	0.000	0.000	0.000
439	A	441	ILE	0	-0.085	-0.048	23.782	0.181	0.181	0.000	0.000	0.000	0.000
440	A	442	PRO	0	0.029	0.006	27.407	-0.323	-0.323	0.000	0.000	0.000	0.000
441	A	443	ASP	-1	-0.906	-0.953	30.346	10.342	10.342	0.000	0.000	0.000	0.000
442	A	444	PHE	0	0.026	-0.009	28.136	-0.062	-0.062	0.000	0.000	0.000	0.000
443	A	445	GLU	-1	-0.823	-0.915	31.046	8.797	8.797	0.000	0.000	0.000	0.000
444	A	446	GLU	-1	-0.846	-0.930	34.290	8.551	8.551	0.000	0.000	0.000	0.000
445	A	447	LYS	1	0.839	0.928	27.438	-11.192	-11.192	0.000	0.000	0.000	0.000
446	A	448	VAL	0	-0.011	0.008	31.872	0.081	0.081	0.000	0.000	0.000	0.000
447	A	449	ALA	0	0.014	0.011	33.404	-0.084	-0.084	0.000	0.000	0.000	0.000
448	A	450	LYS	1	0.863	0.940	34.257	-9.218	-9.218	0.000	0.000	0.000	0.000
449	A	451	ALA	0	-0.039	-0.015	32.859	0.041	0.041	0.000	0.000	0.000	0.000
450	A	452	GLU	-1	-0.954	-0.967	29.257	10.816	10.816	0.000	0.000	0.000	0.000
451	A	453	PHE	0	0.056	-0.003	27.331	0.258	0.258	0.000	0.000	0.000	0.000
452	A	454	ASP	-1	-0.920	-0.948	23.310	13.719	13.719	0.000	0.000	0.000	0.000
453	A	455	PRO	0	-0.012	-0.014	22.492	0.762	0.762	0.000	0.000	0.000	0.000
454	A	456	ILE	0	0.044	0.033	22.680	0.482	0.482	0.000	0.000	0.000	0.000
455	A	457	LYS	1	0.869	0.928	22.097	-12.971	-12.971	0.000	0.000	0.000	0.000
456	A	458	ALA	0	-0.014	-0.001	18.686	0.773	0.773	0.000	0.000	0.000	0.000
457	A	459	TRP	0	-0.042	-0.046	18.113	1.170	1.170	0.000	0.000	0.000	0.000
458	A	460	LEU	0	0.013	-0.004	19.219	0.552	0.552	0.000	0.000	0.000	0.000
459	A	461	ARG	1	0.912	0.973	14.791	-19.408	-19.408	0.000	0.000	0.000	0.000
460	A	462	GLU	-1	-0.966	-1.001	12.448	25.585	25.585	0.000	0.000	0.000	0.000
461	A	463	LYS	1	0.932	0.981	14.921	-16.014	-16.014	0.000	0.000	0.000	0.000
462	A	464	ILE	0	-0.020	-0.011	17.446	-0.016	-0.016	0.000	0.000	0.000	0.000
463	A	465	HIS	0	-0.011	-0.010	16.752	1.160	1.160	0.000	0.000	0.000	0.000
464	A	466	ARG	1	0.928	0.985	7.182	-33.459	-33.459	0.000	0.000	0.000	0.000
465	A	467	TRP	0	-0.042	-0.034	9.303	3.507	3.507	0.000	0.000	0.000	0.000
466	A	468	GLY	0	0.075	0.049	13.396	0.379	0.379	0.000	0.000	0.000	0.000
467	A	469	SER	0	-0.029	-0.014	15.538	-1.259	-1.259	0.000	0.000	0.000	0.000
468	A	470	ILE	0	-0.033	-0.028	10.073	-0.250	-0.250	0.000	0.000	0.000	0.000
469	A	471	TYR	0	-0.053	-0.031	11.417	-0.327	-0.327	0.000	0.000	0.000	0.000
470	A	472	PRO	0	0.020	0.015	16.742	-0.412	-0.412	0.000	0.000	0.000	0.000
471	A	473	PRO	0	0.074	0.041	20.481	0.406	0.406	0.000	0.000	0.000	0.000
472	A	474	LYS	1	0.838	0.888	22.461	-10.715	-10.715	0.000	0.000	0.000	0.000
473	A	475	GLU	-1	-0.928	-0.957	17.195	17.483	17.483	0.000	0.000	0.000	0.000
474	A	476	LEU	0	0.025	0.006	16.777	0.532	0.532	0.000	0.000	0.000	0.000
475	A	477	LEU	0	0.026	0.009	19.073	0.341	0.341	0.000	0.000	0.000	0.000
476	A	478	LYS	1	0.966	0.999	21.256	-13.067	-13.067	0.000	0.000	0.000	0.000
477	A	479	LYS	1	0.848	0.929	14.468	-19.836	-19.836	0.000	0.000	0.000	0.000
478	A	480	ALA	0	-0.016	-0.005	18.230	0.246	0.246	0.000	0.000	0.000	0.000
479	A	481	ILE	0	-0.020	-0.029	19.182	-0.115	-0.115	0.000	0.000	0.000	0.000
480	A	482	GLY	0	-0.032	0.011	21.809	-0.442	-0.442	0.000	0.000	0.000	0.000
481	A	483	GLU	-1	-0.880	-0.937	23.183	10.538	10.538	0.000	0.000	0.000	0.000
482	A	484	ASP	-1	-0.903	-0.949	25.373	12.036	12.036	0.000	0.000	0.000	0.000
483	A	485	MET	0	-0.045	0.020	27.644	-0.195	-0.195	0.000	0.000	0.000	0.000
484	A	486	ASP	-1	-0.885	-0.955	29.556	9.046	9.046	0.000	0.000	0.000	0.000
485	A	487	ALA	0	0.018	-0.004	32.633	0.007	0.007	0.000	0.000	0.000	0.000
486	A	488	GLU	-1	-0.857	-0.924	35.521	7.865	7.865	0.000	0.000	0.000	0.000
487	A	489	TYR	0	-0.067	-0.034	30.505	-0.263	-0.263	0.000	0.000	0.000	0.000
488	A	490	PHE	0	0.041	0.013	34.868	-0.086	-0.086	0.000	0.000	0.000	0.000
489	A	491	VAL	0	0.014	0.010	36.523	-0.200	-0.200	0.000	0.000	0.000	0.000
490	A	492	ARG	1	0.875	0.947	34.353	-9.302	-9.302	0.000	0.000	0.000	0.000
491	A	493	TRP	0	0.055	0.023	35.906	-0.195	-0.195	0.000	0.000	0.000	0.000
492	A	494	VAL	0	0.034	0.021	37.981	-0.143	-0.143	0.000	0.000	0.000	0.000
493	A	495	LYS	1	0.898	0.952	41.217	-7.412	-7.412	0.000	0.000	0.000	0.000
494	A	496	GLU	-1	-0.915	-0.974	37.931	8.475	8.475	0.000	0.000	0.000	0.000
495	A	497	LYS	1	0.828	0.942	39.405	-8.124	-8.124	0.000	0.000	0.000	0.000
496	A	498	TYR	0	-0.031	-0.047	42.268	-0.075	-0.075	0.000	0.000	0.000	0.000
497	A	499	LEU	0	-0.046	-0.009	45.767	-0.179	-0.179	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)