FMO DATABASE

FMODB ID: MNZGZ

Calculation Name: 1A6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A6D

Chain ID: A

ChEMBL ID:

UniProt ID: P48424

Base Structure: X-ray

Registration Date: 2023-09-23

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	503
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8669871.174727
FMO2-HF: Nuclear repulsion	8480373.9025
FMO2-HF: Total energy	-189497.272227
FMO2-MP2: Total energy	-190051.18243

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:17:ARG)

Summations of interaction energy for fragment #1(A:17:ARG)

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.
-173.513	-168.133	29.727	-16.388	-18.72	-0.112

Interaction energy analysis for fragmet #1(A:17:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.904 / q_NPA : 0.945

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	19	GLN	0	-0.039	-0.020	1.732	1.488	2.334	6.687	-3.088	-4.446	-0.008
4	A	20	GLY	0	0.030	0.021	3.891	8.161	8.356	0.001	-0.057	-0.138	0.000
5	A	21	LYS	1	0.989	0.979	7.472	23.084	23.084	0.000	0.000	0.000	0.000
6	A	22	ASN	0	-0.048	-0.011	7.085	-1.752	-1.752	0.000	0.000	0.000	0.000
7	A	23	ALA	0	0.079	0.043	5.875	1.839	1.839	0.000	0.000	0.000	0.000
8	A	24	GLN	0	-0.018	-0.014	7.697	3.095	3.095	0.000	0.000	0.000	0.000
9	A	25	ARG	1	0.923	0.969	11.142	20.011	20.011	0.000	0.000	0.000	0.000
10	A	26	ASN	0	0.003	-0.001	8.860	2.413	2.413	0.000	0.000	0.000	0.000
11	A	27	ASN	0	0.076	0.041	8.787	1.763	1.763	0.000	0.000	0.000	0.000
12	A	28	ILE	0	-0.004	0.004	11.669	1.434	1.434	0.000	0.000	0.000	0.000
13	A	29	GLU	-1	-0.944	-0.982	13.794	-15.516	-15.516	0.000	0.000	0.000	0.000
14	A	30	ALA	0	-0.023	-0.003	12.460	1.114	1.114	0.000	0.000	0.000	0.000
15	A	31	ALA	0	0.001	-0.004	14.575	1.089	1.089	0.000	0.000	0.000	0.000
16	A	32	LYS	1	0.939	0.972	17.154	14.160	14.160	0.000	0.000	0.000	0.000
17	A	33	ALA	0	-0.003	0.001	17.290	0.810	0.810	0.000	0.000	0.000	0.000
18	A	34	ILE	0	0.003	-0.004	18.404	0.667	0.667	0.000	0.000	0.000	0.000
19	A	35	ALA	0	0.016	0.004	20.190	0.635	0.635	0.000	0.000	0.000	0.000
20	A	36	ASP	-1	-0.917	-0.970	22.588	-11.645	-11.645	0.000	0.000	0.000	0.000
21	A	37	ALA	0	-0.059	-0.023	22.593	0.521	0.521	0.000	0.000	0.000	0.000
22	A	38	VAL	0	0.013	0.007	24.545	0.411	0.411	0.000	0.000	0.000	0.000
23	A	39	ARG	1	0.991	1.008	26.827	10.792	10.792	0.000	0.000	0.000	0.000
24	A	40	THR	0	-0.038	-0.022	28.725	0.162	0.162	0.000	0.000	0.000	0.000
25	A	41	THR	0	-0.059	-0.018	30.596	0.284	0.284	0.000	0.000	0.000	0.000
26	A	42	LEU	0	-0.007	0.001	32.079	0.198	0.198	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.072	0.036	34.176	0.126	0.126	0.000	0.000	0.000	0.000
28	A	44	PRO	0	-0.010	-0.033	37.920	0.025	0.025	0.000	0.000	0.000	0.000
29	A	45	LYS	1	0.908	0.956	39.684	7.053	7.053	0.000	0.000	0.000	0.000
30	A	46	GLY	0	0.027	0.050	36.168	-0.127	-0.127	0.000	0.000	0.000	0.000
31	A	47	MET	0	-0.033	-0.023	33.983	0.229	0.229	0.000	0.000	0.000	0.000
32	A	48	ASP	-1	-0.852	-0.929	34.262	-8.040	-8.040	0.000	0.000	0.000	0.000
33	A	49	LYS	1	0.839	0.912	29.067	9.503	9.503	0.000	0.000	0.000	0.000
34	A	50	MET	0	-0.019	-0.016	31.175	0.192	0.192	0.000	0.000	0.000	0.000
35	A	51	LEU	0	-0.021	-0.016	26.712	-0.228	-0.228	0.000	0.000	0.000	0.000
36	A	52	VAL	0	0.020	0.006	28.539	0.277	0.277	0.000	0.000	0.000	0.000
37	A	53	ASP	-1	-0.805	-0.877	27.467	-9.265	-9.265	0.000	0.000	0.000	0.000
38	A	54	SER	0	-0.086	-0.049	28.118	-0.053	-0.053	0.000	0.000	0.000	0.000
39	A	55	ILE	0	-0.018	-0.012	29.854	0.249	0.249	0.000	0.000	0.000	0.000
40	A	56	GLY	0	-0.031	-0.006	32.293	0.216	0.216	0.000	0.000	0.000	0.000
41	A	57	ASP	-1	-0.872	-0.953	32.328	-7.951	-7.951	0.000	0.000	0.000	0.000
42	A	58	ILE	0	-0.065	-0.036	31.936	-0.183	-0.183	0.000	0.000	0.000	0.000
43	A	59	ILE	0	-0.015	-0.001	30.922	0.253	0.253	0.000	0.000	0.000	0.000
44	A	60	ILE	0	-0.032	-0.017	32.790	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	61	SER	0	-0.064	-0.057	32.609	0.118	0.118	0.000	0.000	0.000	0.000
46	A	62	ASN	0	0.024	0.008	33.433	-0.097	-0.097	0.000	0.000	0.000	0.000
47	A	63	ASP	-1	-0.889	-0.953	32.666	-9.090	-9.090	0.000	0.000	0.000	0.000
48	A	64	GLY	0	0.083	0.042	29.448	-0.174	-0.174	0.000	0.000	0.000	0.000
49	A	65	ALA	0	0.003	-0.007	27.923	-0.391	-0.391	0.000	0.000	0.000	0.000
50	A	66	THR	0	-0.083	-0.037	27.938	-0.204	-0.204	0.000	0.000	0.000	0.000
51	A	67	ILE	0	0.011	0.004	26.105	-0.193	-0.193	0.000	0.000	0.000	0.000
52	A	68	LEU	0	0.005	0.001	22.606	-0.310	-0.310	0.000	0.000	0.000	0.000
53	A	69	LYS	1	0.816	0.901	23.424	9.369	9.369	0.000	0.000	0.000	0.000
54	A	70	GLU	-1	-0.934	-0.958	24.769	-9.846	-9.846	0.000	0.000	0.000	0.000
55	A	71	MET	0	-0.074	-0.034	21.174	-0.160	-0.160	0.000	0.000	0.000	0.000
56	A	72	ASP	-1	-0.934	-0.946	18.941	-13.183	-13.183	0.000	0.000	0.000	0.000
57	A	73	VAL	0	-0.055	-0.027	15.476	-0.360	-0.360	0.000	0.000	0.000	0.000
58	A	74	GLU	-1	-0.921	-0.952	11.686	-17.231	-17.231	0.000	0.000	0.000	0.000
59	A	75	HIS	0	0.023	-0.007	8.885	0.265	0.265	0.000	0.000	0.000	0.000
60	A	76	PRO	0	0.029	-0.003	7.937	1.133	1.133	0.000	0.000	0.000	0.000
61	A	77	THR	0	0.003	-0.012	10.479	0.615	0.615	0.000	0.000	0.000	0.000
62	A	78	ALA	0	0.016	0.020	12.435	1.027	1.027	0.000	0.000	0.000	0.000
63	A	79	LYS	1	0.903	0.946	12.666	18.714	18.714	0.000	0.000	0.000	0.000
64	A	80	MET	0	-0.003	0.004	13.186	0.866	0.866	0.000	0.000	0.000	0.000
65	A	81	ILE	0	0.011	0.020	16.493	0.732	0.732	0.000	0.000	0.000	0.000
66	A	82	VAL	0	0.035	0.016	18.879	0.794	0.794	0.000	0.000	0.000	0.000
67	A	83	GLU	-1	-0.961	-0.978	18.613	-14.173	-14.173	0.000	0.000	0.000	0.000
68	A	84	VAL	0	0.026	0.013	21.426	0.543	0.543	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.064	-0.037	24.155	0.654	0.654	0.000	0.000	0.000	0.000
70	A	86	LYS	1	0.873	0.919	23.136	12.201	12.201	0.000	0.000	0.000	0.000
71	A	87	ALA	0	0.038	0.058	26.390	0.192	0.192	0.000	0.000	0.000	0.000
72	A	88	GLN	0	-0.047	-0.038	27.970	0.249	0.249	0.000	0.000	0.000	0.000
73	A	89	ASP	-1	-0.891	-0.950	30.439	-9.812	-9.812	0.000	0.000	0.000	0.000
74	A	90	THR	0	-0.009	-0.008	28.463	0.150	0.150	0.000	0.000	0.000	0.000
75	A	91	ALA	0	-0.039	-0.021	29.162	0.147	0.147	0.000	0.000	0.000	0.000
76	A	92	VAL	0	-0.044	-0.024	31.034	0.234	0.234	0.000	0.000	0.000	0.000
77	A	93	GLY	0	0.019	0.016	34.668	0.012	0.012	0.000	0.000	0.000	0.000
78	A	94	ASP	-1	-0.837	-0.931	33.427	-8.766	-8.766	0.000	0.000	0.000	0.000
79	A	95	GLY	0	-0.023	-0.005	32.217	-0.250	-0.250	0.000	0.000	0.000	0.000
80	A	96	THR	0	0.038	0.012	27.092	-0.331	-0.331	0.000	0.000	0.000	0.000
81	A	97	THR	0	0.030	0.005	27.549	-0.470	-0.470	0.000	0.000	0.000	0.000
82	A	98	THR	0	-0.023	-0.004	28.290	-0.183	-0.183	0.000	0.000	0.000	0.000
83	A	99	ALA	0	0.022	0.013	26.193	-0.217	-0.217	0.000	0.000	0.000	0.000
84	A	100	VAL	0	-0.013	0.015	22.424	-0.478	-0.478	0.000	0.000	0.000	0.000
85	A	101	VAL	0	0.007	-0.006	23.614	-0.477	-0.477	0.000	0.000	0.000	0.000
86	A	102	LEU	0	0.017	0.017	25.326	-0.257	-0.257	0.000	0.000	0.000	0.000
87	A	103	SER	0	-0.009	-0.017	20.964	-0.371	-0.371	0.000	0.000	0.000	0.000
88	A	104	GLY	0	0.006	0.012	20.724	-0.642	-0.642	0.000	0.000	0.000	0.000
89	A	105	GLU	-1	-0.854	-0.905	21.740	-12.198	-12.198	0.000	0.000	0.000	0.000
90	A	106	LEU	0	-0.006	-0.002	22.988	-0.144	-0.144	0.000	0.000	0.000	0.000
91	A	107	LEU	0	0.005	0.005	16.787	-0.403	-0.403	0.000	0.000	0.000	0.000
92	A	108	LYS	1	0.936	0.978	19.726	11.937	11.937	0.000	0.000	0.000	0.000
93	A	109	GLN	0	-0.103	-0.089	21.505	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	110	ALA	0	-0.004	0.009	19.678	0.066	0.066	0.000	0.000	0.000	0.000
95	A	111	GLU	-1	-0.886	-0.953	17.472	-17.490	-17.490	0.000	0.000	0.000	0.000
96	A	112	THR	0	-0.009	0.009	19.497	0.129	0.129	0.000	0.000	0.000	0.000
97	A	113	LEU	0	-0.001	-0.005	21.863	0.085	0.085	0.000	0.000	0.000	0.000
98	A	114	LEU	0	-0.035	-0.020	15.197	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	115	ASP	-1	-0.936	-0.957	18.291	-17.060	-17.060	0.000	0.000	0.000	0.000
100	A	116	GLN	0	-0.101	-0.057	19.622	0.248	0.248	0.000	0.000	0.000	0.000
101	A	117	GLY	0	-0.017	0.005	19.016	0.392	0.392	0.000	0.000	0.000	0.000
102	A	118	VAL	0	-0.085	-0.037	19.917	0.074	0.074	0.000	0.000	0.000	0.000
103	A	119	HIS	0	0.062	0.067	14.683	-0.134	-0.134	0.000	0.000	0.000	0.000
104	A	120	PRO	0	0.102	0.044	14.097	1.031	1.031	0.000	0.000	0.000	0.000
105	A	121	THR	0	-0.033	-0.053	16.552	0.756	0.756	0.000	0.000	0.000	0.000
106	A	122	VAL	0	0.003	0.004	19.027	0.691	0.691	0.000	0.000	0.000	0.000
107	A	123	ILE	0	0.007	0.011	19.255	0.708	0.708	0.000	0.000	0.000	0.000
108	A	124	SER	0	-0.009	-0.012	19.407	0.388	0.388	0.000	0.000	0.000	0.000
109	A	125	ASN	0	-0.016	-0.014	22.038	0.391	0.391	0.000	0.000	0.000	0.000
110	A	126	GLY	0	0.041	0.012	24.785	0.564	0.564	0.000	0.000	0.000	0.000
111	A	127	TYR	0	-0.025	-0.035	22.207	0.604	0.604	0.000	0.000	0.000	0.000
112	A	128	ARG	1	0.792	0.884	26.006	12.062	12.062	0.000	0.000	0.000	0.000
113	A	129	LEU	0	-0.029	-0.019	27.654	0.438	0.438	0.000	0.000	0.000	0.000
114	A	130	ALA	0	0.022	0.013	29.516	0.394	0.394	0.000	0.000	0.000	0.000
115	A	131	VAL	0	0.031	0.021	28.437	0.407	0.407	0.000	0.000	0.000	0.000
116	A	132	ASN	0	-0.033	-0.027	30.785	0.391	0.391	0.000	0.000	0.000	0.000
117	A	133	GLU	-1	-0.864	-0.923	33.198	-8.334	-8.334	0.000	0.000	0.000	0.000
118	A	134	ALA	0	0.006	0.004	33.701	0.292	0.292	0.000	0.000	0.000	0.000
119	A	135	ARG	1	0.890	0.936	32.015	10.190	10.190	0.000	0.000	0.000	0.000
120	A	136	LYS	1	0.881	0.956	35.234	9.274	9.274	0.000	0.000	0.000	0.000
121	A	137	ILE	0	0.065	0.031	38.083	0.219	0.219	0.000	0.000	0.000	0.000
122	A	138	ILE	0	-0.005	-0.016	36.512	0.202	0.202	0.000	0.000	0.000	0.000
123	A	139	ASP	-1	-0.917	-0.965	40.548	-7.589	-7.589	0.000	0.000	0.000	0.000
124	A	140	GLU	-1	-1.007	-0.990	42.469	-7.093	-7.093	0.000	0.000	0.000	0.000
125	A	141	ILE	0	-0.050	-0.037	41.439	0.172	0.172	0.000	0.000	0.000	0.000
126	A	142	ALA	0	-0.038	0.002	43.339	0.079	0.079	0.000	0.000	0.000	0.000
127	A	143	GLU	-1	-0.915	-0.942	45.032	-6.205	-6.205	0.000	0.000	0.000	0.000
128	A	144	LYS	1	0.843	0.930	47.797	6.325	6.325	0.000	0.000	0.000	0.000
129	A	145	SER	0	-0.032	-0.042	50.064	0.157	0.157	0.000	0.000	0.000	0.000
130	A	146	THR	0	-0.017	-0.006	50.361	-0.068	-0.068	0.000	0.000	0.000	0.000
131	A	147	ASP	-1	-0.887	-0.934	52.428	-5.616	-5.616	0.000	0.000	0.000	0.000
132	A	148	ASP	-1	-0.766	-0.858	53.013	-5.818	-5.818	0.000	0.000	0.000	0.000
133	A	149	ALA	0	-0.018	-0.002	53.243	-0.074	-0.074	0.000	0.000	0.000	0.000
134	A	150	THR	0	-0.065	-0.060	49.961	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	151	LEU	0	0.011	0.014	48.732	-0.143	-0.143	0.000	0.000	0.000	0.000
136	A	152	ARG	1	0.875	0.910	48.578	5.659	5.659	0.000	0.000	0.000	0.000
137	A	153	LYS	1	0.921	0.981	48.858	6.085	6.085	0.000	0.000	0.000	0.000
138	A	154	ILE	0	0.003	0.023	43.557	-0.111	-0.111	0.000	0.000	0.000	0.000
139	A	155	ALA	0	-0.005	-0.010	44.503	-0.140	-0.140	0.000	0.000	0.000	0.000
140	A	156	LEU	0	-0.033	-0.023	45.162	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	157	THR	0	0.010	0.010	41.949	-0.029	-0.029	0.000	0.000	0.000	0.000
142	A	158	ALA	0	-0.026	-0.005	40.860	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	159	LEU	0	-0.074	-0.051	40.820	-0.122	-0.122	0.000	0.000	0.000	0.000
144	A	160	SER	0	-0.045	-0.024	41.900	0.047	0.047	0.000	0.000	0.000	0.000
145	A	161	GLY	0	0.032	0.034	39.517	0.111	0.111	0.000	0.000	0.000	0.000
146	A	162	LYS	1	0.903	0.975	37.149	7.805	7.805	0.000	0.000	0.000	0.000
147	A	163	ASN	0	-0.004	0.010	40.795	0.288	0.288	0.000	0.000	0.000	0.000
148	A	164	THR	0	-0.012	-0.042	42.705	0.003	0.003	0.000	0.000	0.000	0.000
149	A	165	GLY	0	-0.028	0.003	45.606	0.150	0.150	0.000	0.000	0.000	0.000
150	A	166	LEU	0	0.032	-0.007	48.349	-0.044	-0.044	0.000	0.000	0.000	0.000
151	A	167	SER	0	-0.019	-0.007	50.713	0.040	0.040	0.000	0.000	0.000	0.000
152	A	168	ASN	0	0.102	0.068	46.102	0.047	0.047	0.000	0.000	0.000	0.000
153	A	169	ASP	-1	-0.837	-0.906	49.701	-5.888	-5.888	0.000	0.000	0.000	0.000
154	A	170	PHE	0	-0.022	-0.004	52.646	0.033	0.033	0.000	0.000	0.000	0.000
155	A	171	LEU	0	0.010	-0.008	47.207	0.005	0.005	0.000	0.000	0.000	0.000
156	A	172	ALA	0	-0.004	-0.004	49.018	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	173	ASP	-1	-0.825	-0.919	49.999	-5.667	-5.667	0.000	0.000	0.000	0.000
158	A	174	LEU	0	-0.071	-0.025	51.154	0.050	0.050	0.000	0.000	0.000	0.000
159	A	175	VAL	0	0.000	0.007	46.624	0.008	0.008	0.000	0.000	0.000	0.000
160	A	176	VAL	0	0.023	0.021	49.525	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	177	LYS	1	0.914	0.972	51.479	5.389	5.389	0.000	0.000	0.000	0.000
162	A	178	ALA	0	-0.005	-0.018	50.107	0.059	0.059	0.000	0.000	0.000	0.000
163	A	179	VAL	0	0.001	-0.004	47.329	0.007	0.007	0.000	0.000	0.000	0.000
164	A	180	ASN	0	-0.042	-0.064	50.247	-0.109	-0.109	0.000	0.000	0.000	0.000
165	A	181	ALA	0	-0.052	-0.004	53.575	0.092	0.092	0.000	0.000	0.000	0.000
166	A	182	VAL	0	-0.025	-0.031	49.270	0.076	0.076	0.000	0.000	0.000	0.000
167	A	183	ALA	0	-0.022	0.003	50.838	-0.064	-0.064	0.000	0.000	0.000	0.000
168	A	184	GLU	-1	-0.912	-0.977	51.032	-6.049	-6.049	0.000	0.000	0.000	0.000
169	A	185	VAL	0	0.032	0.032	52.061	-0.103	-0.103	0.000	0.000	0.000	0.000
170	A	186	ARG	1	0.869	0.950	48.065	6.468	6.468	0.000	0.000	0.000	0.000
171	A	187	ASP	-1	-0.915	-0.990	53.113	-5.807	-5.807	0.000	0.000	0.000	0.000
172	A	188	GLY	0	0.054	0.033	53.165	-0.103	-0.103	0.000	0.000	0.000	0.000
173	A	189	LYS	1	0.836	0.939	49.159	6.287	6.287	0.000	0.000	0.000	0.000
174	A	190	THR	0	0.002	-0.010	50.150	0.107	0.107	0.000	0.000	0.000	0.000
175	A	191	ILE	0	-0.022	-0.008	46.389	-0.142	-0.142	0.000	0.000	0.000	0.000
176	A	192	VAL	0	-0.025	0.000	45.408	0.191	0.191	0.000	0.000	0.000	0.000
177	A	193	ASP	-1	-0.864	-0.926	44.508	-7.073	-7.073	0.000	0.000	0.000	0.000
178	A	194	THR	0	0.078	0.019	42.549	0.093	0.093	0.000	0.000	0.000	0.000
179	A	195	ALA	0	-0.057	-0.006	43.365	0.049	0.049	0.000	0.000	0.000	0.000
180	A	196	ASN	0	-0.036	-0.035	44.868	0.108	0.108	0.000	0.000	0.000	0.000
181	A	197	ILE	0	-0.040	-0.010	46.755	0.167	0.167	0.000	0.000	0.000	0.000
182	A	198	LYS	1	0.807	0.922	46.429	6.131	6.131	0.000	0.000	0.000	0.000
183	A	199	VAL	0	0.024	0.016	44.668	0.147	0.147	0.000	0.000	0.000	0.000
184	A	200	ASP	-1	-0.876	-0.938	45.602	-6.472	-6.472	0.000	0.000	0.000	0.000
185	A	201	LYS	1	0.927	0.980	42.079	6.942	6.942	0.000	0.000	0.000	0.000
186	A	202	LYS	1	0.867	0.928	47.410	5.995	5.995	0.000	0.000	0.000	0.000
187	A	203	ASN	0	0.048	0.007	45.982	0.013	0.013	0.000	0.000	0.000	0.000
188	A	204	GLY	0	-0.022	-0.016	49.358	0.050	0.050	0.000	0.000	0.000	0.000
189	A	205	GLY	0	0.050	-0.004	51.826	-0.092	-0.092	0.000	0.000	0.000	0.000
190	A	206	SER	0	0.026	0.019	52.819	0.032	0.032	0.000	0.000	0.000	0.000
191	A	207	VAL	0	0.076	0.071	49.040	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	208	ASN	0	-0.033	-0.030	51.716	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	209	ASP	-1	-0.882	-0.942	54.477	-5.294	-5.294	0.000	0.000	0.000	0.000
194	A	210	THR	0	-0.090	-0.061	50.546	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	211	GLN	0	-0.054	-0.021	53.117	0.130	0.130	0.000	0.000	0.000	0.000
196	A	212	PHE	0	0.031	0.012	53.507	-0.107	-0.107	0.000	0.000	0.000	0.000
197	A	213	ILE	0	-0.016	-0.019	54.182	0.121	0.121	0.000	0.000	0.000	0.000
198	A	214	SER	0	0.034	0.011	55.558	-0.071	-0.071	0.000	0.000	0.000	0.000
199	A	215	GLY	0	0.058	0.007	55.988	0.115	0.115	0.000	0.000	0.000	0.000
200	A	216	ILE	0	-0.044	0.009	51.715	-0.117	-0.117	0.000	0.000	0.000	0.000
201	A	217	VAL	0	0.023	0.026	51.295	0.107	0.107	0.000	0.000	0.000	0.000
202	A	218	ILE	0	0.025	-0.024	51.589	-0.146	-0.146	0.000	0.000	0.000	0.000
203	A	219	ASP	-1	-0.871	-0.915	48.783	-5.934	-5.934	0.000	0.000	0.000	0.000
204	A	220	LYS	1	0.866	0.915	50.085	5.884	5.884	0.000	0.000	0.000	0.000
205	A	221	GLU	-1	-0.876	-0.914	53.613	-5.136	-5.136	0.000	0.000	0.000	0.000
206	A	222	LYS	1	0.807	0.921	57.009	4.723	4.723	0.000	0.000	0.000	0.000
207	A	223	VAL	0	-0.078	-0.060	57.596	0.000	0.000	0.000	0.000	0.000	0.000
208	A	224	HIS	0	0.038	0.013	59.741	0.089	0.089	0.000	0.000	0.000	0.000
209	A	225	SER	0	0.069	0.021	63.277	0.005	0.005	0.000	0.000	0.000	0.000
210	A	226	LYS	1	0.916	0.941	65.466	4.347	4.347	0.000	0.000	0.000	0.000
211	A	227	MET	0	-0.049	0.036	62.997	0.019	0.019	0.000	0.000	0.000	0.000
212	A	228	PRO	0	0.044	0.015	66.736	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	229	ASP	-1	-0.829	-0.923	64.999	-4.761	-4.761	0.000	0.000	0.000	0.000
214	A	230	VAL	0	-0.053	-0.035	64.900	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	231	VAL	0	-0.032	-0.003	65.430	0.078	0.078	0.000	0.000	0.000	0.000
216	A	232	LYS	1	0.949	0.965	66.403	4.401	4.401	0.000	0.000	0.000	0.000
217	A	233	ASN	0	-0.037	-0.025	68.188	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	234	ALA	0	-0.033	-0.012	64.124	0.041	0.041	0.000	0.000	0.000	0.000
219	A	235	LYS	1	0.930	0.986	65.009	4.530	4.530	0.000	0.000	0.000	0.000
220	A	236	ILE	0	0.022	-0.005	58.820	0.011	0.011	0.000	0.000	0.000	0.000
221	A	237	ALA	0	0.040	0.025	60.539	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	238	LEU	0	-0.023	-0.005	53.964	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	239	ILE	0	-0.014	-0.013	56.035	0.004	0.004	0.000	0.000	0.000	0.000
224	A	240	ASP	-1	-0.799	-0.919	50.665	-6.164	-6.164	0.000	0.000	0.000	0.000
225	A	241	SER	0	-0.084	-0.055	51.900	-0.098	-0.098	0.000	0.000	0.000	0.000
226	A	242	ALA	0	-0.022	-0.016	53.523	0.014	0.014	0.000	0.000	0.000	0.000
227	A	243	LEU	0	0.007	0.007	55.194	0.058	0.058	0.000	0.000	0.000	0.000
228	A	244	GLU	-1	-0.941	-0.991	54.832	-5.529	-5.529	0.000	0.000	0.000	0.000
229	A	245	ILE	0	0.024	0.021	58.820	0.006	0.006	0.000	0.000	0.000	0.000
230	A	246	LYS	1	0.969	0.989	55.637	5.411	5.411	0.000	0.000	0.000	0.000
231	A	247	LYS	1	0.936	0.964	56.502	5.433	5.433	0.000	0.000	0.000	0.000
232	A	248	THR	0	-0.001	-0.008	56.775	-0.041	-0.041	0.000	0.000	0.000	0.000
233	A	249	GLU	-1	-0.909	-0.954	52.801	-5.733	-5.733	0.000	0.000	0.000	0.000
234	A	250	ILE	0	-0.035	-0.006	54.521	-0.066	-0.066	0.000	0.000	0.000	0.000
235	A	251	GLU	-1	-0.939	-0.980	55.199	-5.359	-5.359	0.000	0.000	0.000	0.000
236	A	252	ALA	0	0.002	0.011	57.498	0.085	0.085	0.000	0.000	0.000	0.000
237	A	253	LYS	1	0.918	0.957	60.619	5.015	5.015	0.000	0.000	0.000	0.000
238	A	254	VAL	0	0.008	0.012	63.207	0.046	0.046	0.000	0.000	0.000	0.000
239	A	255	GLN	0	-0.003	-0.010	66.583	-0.066	-0.066	0.000	0.000	0.000	0.000
240	A	256	ILE	0	0.001	0.005	69.452	0.044	0.044	0.000	0.000	0.000	0.000
241	A	257	SER	0	0.002	-0.009	72.481	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	258	ASP	-1	-0.848	-0.926	75.705	-3.868	-3.868	0.000	0.000	0.000	0.000
243	A	259	PRO	0	0.026	0.003	76.537	-0.049	-0.049	0.000	0.000	0.000	0.000
244	A	260	SER	0	-0.015	0.000	76.794	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	261	LYS	1	0.848	0.917	74.102	4.022	4.022	0.000	0.000	0.000	0.000
246	A	262	ILE	0	0.044	0.020	71.130	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	263	GLN	0	0.010	0.024	72.179	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	264	ASP	-1	-0.835	-0.924	73.327	-4.110	-4.110	0.000	0.000	0.000	0.000
249	A	265	PHE	0	-0.025	-0.028	68.637	-0.039	-0.039	0.000	0.000	0.000	0.000
250	A	266	LEU	0	0.058	0.030	68.064	-0.057	-0.057	0.000	0.000	0.000	0.000
251	A	267	ASN	0	-0.017	-0.013	69.822	-0.060	-0.060	0.000	0.000	0.000	0.000
252	A	268	GLN	0	-0.043	-0.013	66.055	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	269	GLU	-1	-0.875	-0.933	64.912	-4.815	-4.815	0.000	0.000	0.000	0.000
254	A	270	THR	0	0.012	0.007	67.085	-0.032	-0.032	0.000	0.000	0.000	0.000
255	A	271	ASN	0	-0.034	-0.043	69.086	0.003	0.003	0.000	0.000	0.000	0.000
256	A	272	THR	0	-0.012	0.007	64.372	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	273	PHE	0	0.035	0.000	61.461	-0.032	-0.032	0.000	0.000	0.000	0.000
258	A	274	LYS	1	0.866	0.943	66.263	4.236	4.236	0.000	0.000	0.000	0.000
259	A	275	GLN	0	0.041	0.018	68.392	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	276	MET	0	-0.066	-0.007	60.785	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	277	VAL	0	0.030	0.000	65.534	-0.033	-0.033	0.000	0.000	0.000	0.000
262	A	278	GLU	-1	-0.934	-0.948	67.124	-4.323	-4.323	0.000	0.000	0.000	0.000
263	A	279	LYS	1	0.855	0.914	65.035	4.799	4.799	0.000	0.000	0.000	0.000
264	A	280	ILE	0	0.017	0.010	62.580	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.879	0.944	66.121	4.254	4.254	0.000	0.000	0.000	0.000
266	A	282	LYS	1	0.900	0.943	69.504	4.412	4.412	0.000	0.000	0.000	0.000
267	A	283	SER	0	-0.027	0.009	66.175	0.016	0.016	0.000	0.000	0.000	0.000
268	A	284	GLY	0	-0.036	-0.038	68.286	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	285	ALA	0	-0.013	-0.001	64.251	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	286	ASN	0	0.049	0.018	65.829	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	287	VAL	0	0.017	0.008	60.601	0.003	0.003	0.000	0.000	0.000	0.000
272	A	288	VAL	0	-0.011	-0.008	59.395	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	289	LEU	0	0.012	0.018	55.101	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	290	CYS	0	-0.012	0.017	55.185	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	291	GLN	0	0.104	0.045	47.025	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.880	0.944	48.088	6.115	6.115	0.000	0.000	0.000	0.000
277	A	293	GLY	0	-0.004	-0.004	51.999	0.047	0.047	0.000	0.000	0.000	0.000
278	A	294	ILE	0	0.001	-0.006	54.243	0.015	0.015	0.000	0.000	0.000	0.000
279	A	295	ASP	-1	-0.762	-0.897	57.994	-5.018	-5.018	0.000	0.000	0.000	0.000
280	A	296	ASP	-1	-0.873	-0.944	59.989	-4.992	-4.992	0.000	0.000	0.000	0.000
281	A	297	VAL	0	-0.016	-0.007	62.384	0.096	0.096	0.000	0.000	0.000	0.000
282	A	298	ALA	0	0.011	0.001	62.162	0.075	0.075	0.000	0.000	0.000	0.000
283	A	299	GLN	0	-0.020	-0.016	59.307	0.097	0.097	0.000	0.000	0.000	0.000
284	A	300	HIS	0	-0.058	-0.016	63.820	0.108	0.108	0.000	0.000	0.000	0.000
285	A	301	TYR	0	-0.003	-0.033	67.342	0.115	0.115	0.000	0.000	0.000	0.000
286	A	302	LEU	0	0.024	0.023	62.455	0.040	0.040	0.000	0.000	0.000	0.000
287	A	303	ALA	0	0.007	0.001	66.784	0.034	0.034	0.000	0.000	0.000	0.000
288	A	304	LYS	1	0.853	0.944	68.166	4.262	4.262	0.000	0.000	0.000	0.000
289	A	305	GLU	-1	-0.873	-0.944	70.082	-4.201	-4.201	0.000	0.000	0.000	0.000
290	A	306	GLY	0	-0.016	0.007	70.211	0.022	0.022	0.000	0.000	0.000	0.000
291	A	307	ILE	0	-0.045	-0.009	64.339	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	308	TYR	0	-0.038	-0.033	59.464	0.010	0.010	0.000	0.000	0.000	0.000
293	A	309	ALA	0	0.012	-0.014	60.387	-0.048	-0.048	0.000	0.000	0.000	0.000
294	A	310	VAL	0	0.054	0.038	54.689	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	311	ARG	1	0.922	0.972	54.019	5.403	5.403	0.000	0.000	0.000	0.000
296	A	312	ARG	1	0.865	0.919	49.686	5.810	5.810	0.000	0.000	0.000	0.000
297	A	313	VAL	0	0.028	0.024	49.662	-0.098	-0.098	0.000	0.000	0.000	0.000
298	A	314	LYS	1	1.018	0.998	42.009	6.931	6.931	0.000	0.000	0.000	0.000
299	A	315	LYS	1	0.919	0.977	44.307	6.486	6.486	0.000	0.000	0.000	0.000
300	A	316	SER	0	0.068	0.022	42.741	0.052	0.052	0.000	0.000	0.000	0.000
301	A	317	ASP	-1	-0.856	-0.935	45.236	-6.319	-6.319	0.000	0.000	0.000	0.000
302	A	318	MET	0	-0.066	-0.029	48.673	0.123	0.123	0.000	0.000	0.000	0.000
303	A	319	GLU	-1	-0.874	-0.952	44.912	-6.731	-6.731	0.000	0.000	0.000	0.000
304	A	320	LYS	1	0.928	0.967	44.517	6.783	6.783	0.000	0.000	0.000	0.000
305	A	321	LEU	0	0.034	0.016	49.904	0.107	0.107	0.000	0.000	0.000	0.000
306	A	322	ALA	0	-0.003	0.023	52.115	0.128	0.128	0.000	0.000	0.000	0.000
307	A	323	LYS	1	0.892	0.957	50.258	6.226	6.226	0.000	0.000	0.000	0.000
308	A	324	ALA	0	0.005	-0.016	52.977	0.088	0.088	0.000	0.000	0.000	0.000
309	A	325	THR	0	-0.009	-0.020	55.313	0.112	0.112	0.000	0.000	0.000	0.000
310	A	326	GLY	0	-0.017	0.004	56.921	0.115	0.115	0.000	0.000	0.000	0.000
311	A	327	ALA	0	-0.007	0.010	57.129	0.051	0.051	0.000	0.000	0.000	0.000
312	A	328	LYS	1	0.895	0.944	55.885	5.299	5.299	0.000	0.000	0.000	0.000
313	A	329	ILE	0	-0.003	-0.005	50.616	0.043	0.043	0.000	0.000	0.000	0.000
314	A	330	VAL	0	0.033	0.027	54.532	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	331	THR	0	-0.020	-0.012	53.283	-0.052	-0.052	0.000	0.000	0.000	0.000
316	A	332	ASP	-1	-0.822	-0.910	55.602	-5.154	-5.154	0.000	0.000	0.000	0.000
317	A	333	LEU	0	-0.025	-0.026	58.794	0.056	0.056	0.000	0.000	0.000	0.000
318	A	334	ASP	-1	-0.893	-0.935	61.653	-4.773	-4.773	0.000	0.000	0.000	0.000
319	A	335	ASP	-1	-0.925	-0.955	60.119	-5.108	-5.108	0.000	0.000	0.000	0.000
320	A	336	LEU	0	-0.063	-0.030	60.973	-0.058	-0.058	0.000	0.000	0.000	0.000
321	A	337	THR	0	0.018	0.003	63.254	0.120	0.120	0.000	0.000	0.000	0.000
322	A	338	PRO	0	0.016	-0.024	64.582	-0.058	-0.058	0.000	0.000	0.000	0.000
323	A	339	SER	0	-0.038	-0.018	64.191	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	340	VAL	0	-0.037	-0.013	59.822	-0.059	-0.059	0.000	0.000	0.000	0.000
325	A	341	LEU	0	-0.022	0.012	60.239	-0.082	-0.082	0.000	0.000	0.000	0.000
326	A	342	GLY	0	-0.006	-0.004	60.084	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	343	GLU	-1	-0.975	-1.000	61.032	-4.685	-4.685	0.000	0.000	0.000	0.000
328	A	344	ALA	0	-0.002	-0.015	61.021	-0.097	-0.097	0.000	0.000	0.000	0.000
329	A	345	GLU	-1	-0.930	-0.940	63.081	-4.703	-4.703	0.000	0.000	0.000	0.000
330	A	346	THR	0	-0.017	-0.012	64.071	0.123	0.123	0.000	0.000	0.000	0.000
331	A	347	VAL	0	-0.003	0.018	60.609	-0.103	-0.103	0.000	0.000	0.000	0.000
332	A	348	GLU	-1	-0.880	-0.948	61.713	-4.751	-4.751	0.000	0.000	0.000	0.000
333	A	349	GLU	-1	-0.748	-0.871	59.681	-5.117	-5.117	0.000	0.000	0.000	0.000
334	A	350	ARG	1	0.857	0.930	59.388	5.120	5.120	0.000	0.000	0.000	0.000
335	A	351	LYS	1	0.882	0.934	57.873	5.070	5.070	0.000	0.000	0.000	0.000
336	A	352	ILE	0	-0.041	0.001	54.104	0.033	0.033	0.000	0.000	0.000	0.000
337	A	353	GLY	0	-0.034	-0.021	54.308	-0.101	-0.101	0.000	0.000	0.000	0.000
338	A	354	ASP	-1	-0.906	-0.957	53.994	-5.255	-5.255	0.000	0.000	0.000	0.000
339	A	355	ASP	-1	-0.873	-0.926	51.699	-5.762	-5.762	0.000	0.000	0.000	0.000
340	A	356	ARG	1	0.897	0.944	54.886	5.009	5.009	0.000	0.000	0.000	0.000
341	A	357	MET	0	-0.026	0.010	51.119	-0.053	-0.053	0.000	0.000	0.000	0.000
342	A	358	THR	0	0.028	0.012	55.627	0.150	0.150	0.000	0.000	0.000	0.000
343	A	359	PHE	0	-0.039	-0.039	56.148	-0.121	-0.121	0.000	0.000	0.000	0.000
344	A	360	VAL	0	-0.006	0.006	56.619	0.110	0.110	0.000	0.000	0.000	0.000
345	A	361	MET	0	-0.007	-0.021	58.125	-0.070	-0.070	0.000	0.000	0.000	0.000
346	A	362	GLY	0	0.087	0.053	60.681	0.067	0.067	0.000	0.000	0.000	0.000
347	A	363	CYS	0	-0.087	-0.043	56.986	0.047	0.047	0.000	0.000	0.000	0.000
348	A	364	LYS	1	0.981	1.007	60.427	5.059	5.059	0.000	0.000	0.000	0.000
349	A	365	ASN	0	-0.023	-0.010	54.552	0.085	0.085	0.000	0.000	0.000	0.000
350	A	366	PRO	0	0.033	0.003	57.617	-0.055	-0.055	0.000	0.000	0.000	0.000
351	A	367	LYS	1	0.827	0.947	53.597	5.620	5.620	0.000	0.000	0.000	0.000
352	A	368	ALA	0	0.001	-0.013	52.515	-0.130	-0.130	0.000	0.000	0.000	0.000
353	A	369	VAL	0	-0.036	0.004	51.663	0.125	0.125	0.000	0.000	0.000	0.000
354	A	370	SER	0	-0.014	-0.031	50.927	-0.161	-0.161	0.000	0.000	0.000	0.000
355	A	371	ILE	0	-0.012	0.001	48.354	0.107	0.107	0.000	0.000	0.000	0.000
356	A	372	LEU	0	-0.018	0.004	49.428	-0.113	-0.113	0.000	0.000	0.000	0.000
357	A	373	ILE	0	0.051	0.015	45.522	0.104	0.104	0.000	0.000	0.000	0.000
358	A	374	ARG	1	0.892	0.976	49.417	5.626	5.626	0.000	0.000	0.000	0.000
359	A	375	GLY	0	0.014	-0.018	48.407	-0.052	-0.052	0.000	0.000	0.000	0.000
360	A	376	GLY	0	-0.027	-0.015	48.652	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	377	THR	0	0.010	-0.007	44.217	-0.072	-0.072	0.000	0.000	0.000	0.000
362	A	378	ASP	-1	-0.813	-0.871	41.915	-6.972	-6.972	0.000	0.000	0.000	0.000
363	A	379	HIS	1	0.849	0.885	37.194	7.315	7.315	0.000	0.000	0.000	0.000
364	A	380	VAL	0	0.019	0.036	40.402	-0.143	-0.143	0.000	0.000	0.000	0.000
365	A	381	VAL	0	-0.005	0.003	43.001	-0.051	-0.051	0.000	0.000	0.000	0.000
366	A	382	SER	0	0.017	0.002	39.088	-0.044	-0.044	0.000	0.000	0.000	0.000
367	A	383	GLU	-1	-0.638	-0.799	36.804	-8.172	-8.172	0.000	0.000	0.000	0.000
368	A	384	VAL	0	0.047	0.016	39.699	-0.026	-0.026	0.000	0.000	0.000	0.000
369	A	385	GLU	-1	-0.976	-0.991	41.127	-7.114	-7.114	0.000	0.000	0.000	0.000
370	A	386	ARG	1	0.798	0.898	34.752	8.047	8.047	0.000	0.000	0.000	0.000
371	A	387	ALA	0	-0.056	-0.018	39.096	-0.104	-0.104	0.000	0.000	0.000	0.000
372	A	388	LEU	0	0.027	-0.007	40.922	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	389	ASN	0	0.001	-0.006	39.747	0.110	0.110	0.000	0.000	0.000	0.000
374	A	390	ASP	-1	-0.805	-0.900	36.650	-8.319	-8.319	0.000	0.000	0.000	0.000
375	A	391	ALA	0	-0.029	-0.021	39.450	0.021	0.021	0.000	0.000	0.000	0.000
376	A	392	ILE	0	-0.011	-0.017	42.812	0.087	0.087	0.000	0.000	0.000	0.000
377	A	393	ARG	1	0.916	0.972	36.889	8.118	8.118	0.000	0.000	0.000	0.000
378	A	394	VAL	0	0.018	0.014	39.271	0.027	0.027	0.000	0.000	0.000	0.000
379	A	395	VAL	0	0.002	-0.003	41.598	0.072	0.072	0.000	0.000	0.000	0.000
380	A	396	ALA	0	0.003	-0.010	43.672	0.120	0.120	0.000	0.000	0.000	0.000
381	A	397	ILE	0	0.011	-0.005	38.417	0.064	0.064	0.000	0.000	0.000	0.000
382	A	398	THR	0	-0.019	-0.007	42.893	0.017	0.017	0.000	0.000	0.000	0.000
383	A	399	LYS	1	0.848	0.949	45.190	6.116	6.116	0.000	0.000	0.000	0.000
384	A	400	GLU	-1	-0.874	-0.936	43.655	-7.036	-7.036	0.000	0.000	0.000	0.000
385	A	401	ASP	-1	-0.836	-0.919	41.991	-7.412	-7.412	0.000	0.000	0.000	0.000
386	A	402	GLY	0	-0.061	-0.059	45.614	0.094	0.094	0.000	0.000	0.000	0.000
387	A	403	LYS	1	0.933	0.964	44.876	7.192	7.192	0.000	0.000	0.000	0.000
388	A	404	PHE	0	-0.040	-0.016	43.685	-0.076	-0.076	0.000	0.000	0.000	0.000
389	A	405	LEU	0	0.025	0.011	39.466	0.001	0.001	0.000	0.000	0.000	0.000
390	A	406	TRP	0	0.018	0.019	43.336	0.126	0.126	0.000	0.000	0.000	0.000
391	A	407	GLY	0	0.094	0.031	41.101	-0.170	-0.170	0.000	0.000	0.000	0.000
392	A	408	GLY	0	0.013	-0.010	40.567	0.041	0.041	0.000	0.000	0.000	0.000
393	A	409	GLY	0	0.013	0.014	37.801	0.021	0.021	0.000	0.000	0.000	0.000
394	A	410	ALA	0	0.026	0.017	38.754	-0.069	-0.069	0.000	0.000	0.000	0.000
395	A	411	VAL	0	-0.007	0.000	37.527	-0.049	-0.049	0.000	0.000	0.000	0.000
396	A	412	GLU	-1	-0.849	-0.949	34.094	-8.792	-8.792	0.000	0.000	0.000	0.000
397	A	413	ALA	0	0.045	0.030	36.683	-0.161	-0.161	0.000	0.000	0.000	0.000
398	A	414	GLU	-1	-0.766	-0.879	39.095	-7.391	-7.391	0.000	0.000	0.000	0.000
399	A	415	LEU	0	-0.074	-0.050	35.184	-0.077	-0.077	0.000	0.000	0.000	0.000
400	A	416	ALA	0	0.019	0.008	35.500	-0.129	-0.129	0.000	0.000	0.000	0.000
401	A	417	MET	0	0.011	0.036	36.473	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	418	ARG	1	0.763	0.863	39.346	7.501	7.501	0.000	0.000	0.000	0.000
403	A	419	LEU	0	0.001	-0.004	33.020	-0.026	-0.026	0.000	0.000	0.000	0.000
404	A	420	ALA	0	0.025	0.019	35.729	-0.168	-0.168	0.000	0.000	0.000	0.000
405	A	421	LYS	1	0.871	0.940	36.811	7.565	7.565	0.000	0.000	0.000	0.000
406	A	422	TYR	0	-0.010	-0.019	33.590	-0.088	-0.088	0.000	0.000	0.000	0.000
407	A	423	ALA	0	0.036	0.028	33.577	-0.106	-0.106	0.000	0.000	0.000	0.000
408	A	424	ASN	0	0.059	0.023	34.868	-0.302	-0.302	0.000	0.000	0.000	0.000
409	A	425	SER	0	-0.119	-0.031	37.316	0.174	0.174	0.000	0.000	0.000	0.000
410	A	426	VAL	0	-0.010	-0.006	31.637	-0.042	-0.042	0.000	0.000	0.000	0.000
411	A	427	GLY	0	0.016	0.020	31.980	0.067	0.067	0.000	0.000	0.000	0.000
412	A	428	GLY	0	0.027	-0.004	30.391	-0.261	-0.261	0.000	0.000	0.000	0.000
413	A	429	ARG	1	0.982	0.983	24.126	12.346	12.346	0.000	0.000	0.000	0.000
414	A	430	GLU	-1	-0.886	-0.947	26.399	-12.086	-12.086	0.000	0.000	0.000	0.000
415	A	431	GLN	0	-0.034	-0.017	27.997	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	432	LEU	0	0.028	0.009	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	433	ALA	0	0.005	0.012	25.096	-0.086	-0.086	0.000	0.000	0.000	0.000
418	A	434	ILE	0	-0.042	-0.027	26.772	-0.038	-0.038	0.000	0.000	0.000	0.000
419	A	435	GLU	-1	-0.922	-0.952	30.173	-9.711	-9.711	0.000	0.000	0.000	0.000
420	A	436	ALA	0	-0.039	-0.019	26.216	0.138	0.138	0.000	0.000	0.000	0.000
421	A	437	PHE	0	0.016	-0.007	27.172	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	438	ALA	0	-0.015	-0.013	28.803	0.148	0.148	0.000	0.000	0.000	0.000
423	A	439	LYS	1	0.973	0.987	29.669	10.828	10.828	0.000	0.000	0.000	0.000
424	A	440	ALA	0	0.002	-0.010	27.271	0.099	0.099	0.000	0.000	0.000	0.000
425	A	441	LEU	0	0.012	0.010	28.990	0.059	0.059	0.000	0.000	0.000	0.000
426	A	442	GLU	-1	-0.912	-0.968	31.872	-8.992	-8.992	0.000	0.000	0.000	0.000
427	A	443	ILE	0	-0.048	-0.016	27.751	0.230	0.230	0.000	0.000	0.000	0.000
428	A	444	ILE	0	0.022	0.028	30.597	0.080	0.080	0.000	0.000	0.000	0.000
429	A	445	PRO	0	0.002	0.005	33.171	0.178	0.178	0.000	0.000	0.000	0.000
430	A	446	ARG	1	0.958	0.972	29.519	10.162	10.162	0.000	0.000	0.000	0.000
431	A	447	THR	0	-0.006	-0.005	31.306	0.015	0.015	0.000	0.000	0.000	0.000
432	A	448	LEU	0	-0.018	-0.009	33.611	0.161	0.161	0.000	0.000	0.000	0.000
433	A	449	ALA	0	-0.043	-0.012	37.035	0.194	0.194	0.000	0.000	0.000	0.000
434	A	450	GLU	-1	-0.926	-0.983	32.209	-9.268	-9.268	0.000	0.000	0.000	0.000
435	A	451	ASN	0	-0.054	-0.015	33.464	-0.027	-0.027	0.000	0.000	0.000	0.000
436	A	452	ALA	0	-0.081	-0.036	36.669	0.166	0.166	0.000	0.000	0.000	0.000
437	A	453	GLY	0	-0.007	0.009	39.086	0.199	0.199	0.000	0.000	0.000	0.000
438	A	454	ILE	0	-0.072	-0.023	40.343	0.145	0.145	0.000	0.000	0.000	0.000
439	A	455	ASP	-1	-0.832	-0.939	39.716	-7.853	-7.853	0.000	0.000	0.000	0.000
440	A	456	PRO	0	0.042	0.020	36.039	0.062	0.062	0.000	0.000	0.000	0.000
441	A	457	ILE	0	-0.014	-0.008	37.217	0.020	0.020	0.000	0.000	0.000	0.000
442	A	458	ASN	0	-0.021	-0.020	39.044	0.134	0.134	0.000	0.000	0.000	0.000
443	A	459	THR	0	0.003	0.000	40.586	0.193	0.193	0.000	0.000	0.000	0.000
444	A	460	LEU	0	0.013	0.007	35.538	0.082	0.082	0.000	0.000	0.000	0.000
445	A	461	ILE	0	-0.018	0.001	40.166	0.064	0.064	0.000	0.000	0.000	0.000
446	A	462	LYS	1	0.909	0.951	42.757	6.706	6.706	0.000	0.000	0.000	0.000
447	A	463	LEU	0	-0.006	0.004	39.901	0.117	0.117	0.000	0.000	0.000	0.000
448	A	464	LYS	1	0.934	0.971	40.889	7.611	7.611	0.000	0.000	0.000	0.000
449	A	465	ALA	0	-0.042	-0.021	42.986	0.087	0.087	0.000	0.000	0.000	0.000
450	A	466	ASP	-1	-0.858	-0.950	46.662	-6.365	-6.365	0.000	0.000	0.000	0.000
451	A	467	ASP	-1	-0.814	-0.901	43.794	-7.191	-7.191	0.000	0.000	0.000	0.000
452	A	468	GLU	-1	-0.885	-0.964	44.026	-7.369	-7.369	0.000	0.000	0.000	0.000
453	A	469	LYS	1	0.755	0.888	46.745	6.421	6.421	0.000	0.000	0.000	0.000
454	A	470	GLY	0	0.027	0.010	48.727	0.162	0.162	0.000	0.000	0.000	0.000
455	A	471	ARG	1	0.786	0.905	48.906	6.304	6.304	0.000	0.000	0.000	0.000
456	A	472	ILE	0	0.059	0.026	45.155	-0.048	-0.048	0.000	0.000	0.000	0.000
457	A	473	SER	0	-0.026	-0.006	45.215	-0.121	-0.121	0.000	0.000	0.000	0.000
458	A	474	VAL	0	-0.072	-0.030	45.688	0.074	0.074	0.000	0.000	0.000	0.000
459	A	475	GLY	0	0.081	0.040	42.856	-0.172	-0.172	0.000	0.000	0.000	0.000
460	A	476	VAL	0	-0.059	-0.056	39.820	0.150	0.150	0.000	0.000	0.000	0.000
461	A	477	ASP	-1	-0.895	-0.972	42.942	-6.458	-6.458	0.000	0.000	0.000	0.000
462	A	478	LEU	0	0.025	-0.008	42.916	0.008	0.008	0.000	0.000	0.000	0.000
463	A	479	ASP	-1	-0.901	-0.937	45.650	-6.263	-6.263	0.000	0.000	0.000	0.000
464	A	480	ASN	0	-0.082	-0.042	49.383	0.159	0.159	0.000	0.000	0.000	0.000
465	A	481	ASN	0	-0.031	-0.001	46.675	-0.023	-0.023	0.000	0.000	0.000	0.000
466	A	482	GLY	0	-0.033	-0.025	44.754	0.012	0.012	0.000	0.000	0.000	0.000
467	A	483	VAL	0	0.015	0.028	43.780	-0.064	-0.064	0.000	0.000	0.000	0.000
468	A	484	GLY	0	0.001	-0.017	46.131	0.178	0.178	0.000	0.000	0.000	0.000
469	A	485	ASP	-1	-0.844	-0.923	47.489	-6.365	-6.365	0.000	0.000	0.000	0.000
470	A	486	MET	0	-0.029	0.001	44.403	0.074	0.074	0.000	0.000	0.000	0.000
471	A	487	LYS	1	0.937	0.978	47.838	6.044	6.044	0.000	0.000	0.000	0.000
472	A	488	ALA	0	-0.092	-0.049	50.586	0.089	0.089	0.000	0.000	0.000	0.000
473	A	489	LYS	1	0.902	0.954	46.770	6.615	6.615	0.000	0.000	0.000	0.000
474	A	490	GLY	0	-0.073	-0.039	49.657	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	491	VAL	0	0.044	0.032	44.116	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	492	VAL	0	-0.061	-0.026	44.384	-0.040	-0.040	0.000	0.000	0.000	0.000
477	A	493	ASP	-1	-0.829	-0.914	39.135	-7.950	-7.950	0.000	0.000	0.000	0.000
478	A	494	PRO	0	0.005	-0.005	38.835	0.112	0.112	0.000	0.000	0.000	0.000
479	A	495	LEU	0	0.030	0.003	39.372	-0.159	-0.159	0.000	0.000	0.000	0.000
480	A	496	ARG	1	0.883	0.951	37.052	7.493	7.493	0.000	0.000	0.000	0.000
481	A	497	VAL	0	0.045	0.017	34.184	-0.234	-0.234	0.000	0.000	0.000	0.000
482	A	498	LYS	1	0.917	0.970	33.711	8.408	8.408	0.000	0.000	0.000	0.000
483	A	499	THR	0	0.032	0.007	33.349	-0.225	-0.225	0.000	0.000	0.000	0.000
484	A	500	HIS	0	-0.028	-0.010	31.253	-0.028	-0.028	0.000	0.000	0.000	0.000
485	A	501	ALA	0	0.022	0.032	29.499	-0.402	-0.402	0.000	0.000	0.000	0.000
486	A	502	LEU	0	-0.049	-0.026	28.406	-0.419	-0.419	0.000	0.000	0.000	0.000
487	A	503	GLU	-1	-0.795	-0.883	27.933	-11.577	-11.577	0.000	0.000	0.000	0.000
488	A	504	SER	0	-0.001	0.002	25.434	-0.539	-0.539	0.000	0.000	0.000	0.000
489	A	505	ALA	0	-0.004	0.003	23.853	-0.605	-0.605	0.000	0.000	0.000	0.000
490	A	506	VAL	0	-0.006	-0.003	23.007	-0.633	-0.633	0.000	0.000	0.000	0.000
491	A	507	GLU	-1	-0.945	-0.963	22.560	-13.043	-13.043	0.000	0.000	0.000	0.000
492	A	508	VAL	0	0.033	0.008	18.464	-0.900	-0.900	0.000	0.000	0.000	0.000
493	A	509	ALA	0	-0.003	-0.002	18.210	-1.029	-1.029	0.000	0.000	0.000	0.000
494	A	510	THR	0	-0.052	-0.046	18.163	-0.884	-0.884	0.000	0.000	0.000	0.000
495	A	511	MET	0	-0.059	-0.020	15.137	-1.109	-1.109	0.000	0.000	0.000	0.000
496	A	512	ILE	0	0.012	-0.010	13.141	-1.648	-1.648	0.000	0.000	0.000	0.000
497	A	513	LEU	0	-0.011	0.003	13.186	-1.680	-1.680	0.000	0.000	0.000	0.000
498	A	514	ARG	1	0.873	0.925	14.189	18.789	18.789	0.000	0.000	0.000	0.000
499	A	515	ILE	0	-0.038	0.018	8.032	-1.192	-1.192	0.000	0.000	0.000	0.000
500	A	516	ASP	-1	-0.915	-0.961	7.337	-39.322	-39.322	0.000	0.000	0.000	0.000
501	A	517	ASP	-1	-0.813	-0.957	2.490	-120.240	-113.659	3.372	-4.724	-5.230	-0.055
502	A	518	VAL	0	-0.009	0.022	3.129	6.428	7.579	0.051	-0.523	-0.680	-0.002
503	A	519	ILE	0	0.002	0.002	2.019	-9.441	-12.834	19.616	-7.996	-8.226	-0.047

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Interactive mode: IFIE and PIEDA for fragment #1(A:17:ARG)