FMO DATABASE

FMODB ID: G5R91

Calculation Name: 2BZR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BZR

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQH7

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	518
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9604719.978249
FMO2-HF: Nuclear repulsion	9407556.137459
FMO2-HF: Total energy	-197163.84079
FMO2-MP2: Total energy	-197739.705242

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:21:ASP)

Summations of interaction energy for fragment #1(A:21:ASP)

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.
-74.664	-66.899	20.834	-14.429	-14.17	0.162

Interaction energy analysis for fragmet #1(A:21:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.631 / q_NPA : -0.834

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	23	HIS	0	-0.033	-0.019	1.780	-44.309	-40.261	15.538	-10.926	-8.660	0.145
4	A	24	THR	0	0.022	0.017	2.032	-23.326	-20.252	5.128	-3.206	-4.996	0.016
5	A	25	THR	0	0.012	-0.014	3.841	-2.746	-2.760	-0.001	0.034	-0.019	0.000
6	A	26	ALA	0	0.030	0.016	5.036	-2.673	-2.673	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.030	0.022	2.815	-3.983	-3.561	0.162	-0.343	-0.241	0.001
8	A	28	LYS	1	0.872	0.921	3.502	-48.229	-47.994	0.007	0.012	-0.254	0.000
9	A	29	LEU	0	0.003	0.008	6.839	-2.795	-2.795	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.017	0.011	5.081	-2.190	-2.190	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.761	-0.864	6.623	22.762	22.762	0.000	0.000	0.000	0.000
12	A	32	LEU	0	-0.048	-0.012	8.079	-2.001	-2.001	0.000	0.000	0.000	0.000
13	A	33	HIS	0	-0.035	-0.030	10.500	-1.076	-1.076	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.965	0.985	8.527	-24.161	-24.161	0.000	0.000	0.000	0.000
15	A	35	ARG	1	0.812	0.880	11.276	-22.576	-22.576	0.000	0.000	0.000	0.000
16	A	36	ARG	1	0.970	0.970	13.849	-16.400	-16.400	0.000	0.000	0.000	0.000
17	A	37	GLU	-1	-0.809	-0.878	14.163	15.879	15.879	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.958	-0.985	15.173	15.609	15.609	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.075	-0.066	17.330	-0.787	-0.787	0.000	0.000	0.000	0.000
20	A	40	LEU	0	0.000	0.004	19.802	-0.617	-0.617	0.000	0.000	0.000	0.000
21	A	41	HIS	1	0.834	0.918	18.088	-13.678	-13.678	0.000	0.000	0.000	0.000
22	A	42	PRO	0	0.005	0.021	21.248	0.303	0.303	0.000	0.000	0.000	0.000
23	A	43	VAL	0	-0.084	-0.057	22.249	0.215	0.215	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.032	0.028	22.166	-0.241	-0.241	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.835	-0.924	20.693	12.109	12.109	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.753	-0.872	24.123	10.231	10.231	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.060	-0.041	26.875	-0.419	-0.419	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.064	0.030	25.645	-0.315	-0.315	0.000	0.000	0.000	0.000
29	A	49	GLU	-1	-0.923	-0.943	27.642	9.530	9.530	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.790	0.878	29.106	-9.824	-9.824	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.012	0.005	31.711	-0.267	-0.267	0.000	0.000	0.000	0.000
32	A	52	HIS	1	0.848	0.897	29.649	-9.347	-9.347	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.027	-0.007	34.223	-0.217	-0.217	0.000	0.000	0.000	0.000
34	A	54	LYS	1	0.860	0.928	36.403	-7.848	-7.848	0.000	0.000	0.000	0.000
35	A	55	GLY	0	0.006	0.015	37.917	-0.160	-0.160	0.000	0.000	0.000	0.000
36	A	56	LYN	0	-0.039	0.013	36.301	-0.028	-0.028	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.062	-0.020	34.040	0.184	0.184	0.000	0.000	0.000	0.000
38	A	58	THR	0	-0.038	-0.073	28.631	0.072	0.072	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.029	0.015	29.775	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.824	0.871	23.811	-11.575	-11.575	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.749	-0.822	29.410	9.218	9.218	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.760	0.834	31.363	-8.209	-8.209	0.000	0.000	0.000	0.000
43	A	63	ILE	0	-0.009	-0.001	30.358	-0.170	-0.170	0.000	0.000	0.000	0.000
44	A	64	TYR	0	-0.024	-0.020	25.457	0.099	0.099	0.000	0.000	0.000	0.000
45	A	65	ALA	0	-0.001	0.022	32.128	-0.088	-0.088	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.032	-0.005	35.562	-0.187	-0.187	0.000	0.000	0.000	0.000
47	A	67	LEU	0	-0.043	-0.020	32.205	-0.118	-0.118	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.726	-0.828	35.444	7.820	7.820	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.920	-0.954	32.061	8.877	8.877	0.000	0.000	0.000	0.000
50	A	70	ASP	-1	-0.962	-0.980	28.541	9.941	9.941	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.063	-0.038	29.287	0.231	0.231	0.000	0.000	0.000	0.000
52	A	72	PHE	0	-0.045	-0.029	26.785	0.143	0.143	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.023	-0.004	25.430	0.471	0.471	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.829	-0.883	23.694	11.653	11.653	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.030	-0.029	24.521	0.394	0.394	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.829	-0.904	23.576	11.498	11.498	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.071	0.036	20.766	-0.032	-0.032	0.000	0.000	0.000	0.000
58	A	78	LEU	0	-0.035	-0.028	15.942	0.174	0.174	0.000	0.000	0.000	0.000
59	A	79	ALA	0	-0.011	0.014	19.936	0.414	0.414	0.000	0.000	0.000	0.000
60	A	80	LYS	1	0.876	0.944	17.588	-14.931	-14.931	0.000	0.000	0.000	0.000
61	A	81	HIS	0	0.038	0.038	23.183	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.761	0.831	24.922	-10.186	-10.186	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.036	0.027	26.905	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	84	THR	0	0.005	-0.018	27.229	0.383	0.383	0.000	0.000	0.000	0.000
65	A	85	ASN	0	-0.056	-0.024	29.754	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	86	PHE	0	0.009	-0.011	32.247	0.160	0.160	0.000	0.000	0.000	0.000
67	A	87	ASN	0	-0.016	-0.023	29.104	-0.124	-0.124	0.000	0.000	0.000	0.000
68	A	88	LEU	0	0.022	0.017	29.027	0.243	0.243	0.000	0.000	0.000	0.000
69	A	89	GLY	0	-0.032	-0.028	26.035	0.283	0.283	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.916	-0.932	24.214	11.606	11.606	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.952	1.000	23.798	-10.191	-10.191	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.885	0.932	20.257	-13.920	-13.920	0.000	0.000	0.000	0.000
73	A	93	PRO	0	0.034	0.011	21.458	0.648	0.648	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.036	-0.003	16.523	-0.127	-0.127	0.000	0.000	0.000	0.000
75	A	95	GLY	0	0.043	0.022	21.114	-0.320	-0.320	0.000	0.000	0.000	0.000
76	A	96	ASP	-1	-0.816	-0.912	23.972	10.185	10.185	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.048	0.007	26.388	-0.342	-0.342	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.012	0.030	28.267	-0.322	-0.322	0.000	0.000	0.000	0.000
79	A	99	VAL	0	-0.029	-0.004	26.875	0.469	0.469	0.000	0.000	0.000	0.000
80	A	100	THR	0	0.034	0.003	28.003	-0.361	-0.361	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.004	-0.014	28.016	0.475	0.475	0.000	0.000	0.000	0.000
82	A	102	TYR	0	-0.022	-0.011	28.759	-0.179	-0.179	0.000	0.000	0.000	0.000
83	A	103	GLY	0	0.055	0.037	30.785	0.328	0.328	0.000	0.000	0.000	0.000
84	A	104	THR	0	-0.073	-0.060	33.090	-0.038	-0.038	0.000	0.000	0.000	0.000
85	A	105	ILE	0	0.003	0.011	36.381	0.111	0.111	0.000	0.000	0.000	0.000
86	A	106	ASP	-1	-0.866	-0.941	39.271	6.891	6.891	0.000	0.000	0.000	0.000
87	A	107	GLY	0	-0.070	-0.030	39.240	-0.151	-0.151	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.788	0.879	39.956	-6.702	-6.702	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.814	-0.902	36.571	8.109	8.109	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.007	0.007	36.267	-0.217	-0.217	0.000	0.000	0.000	0.000
91	A	111	CYS	0	-0.072	-0.032	34.652	0.357	0.357	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.031	0.017	32.488	-0.188	-0.188	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.024	-0.013	32.739	0.355	0.355	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.002	0.004	31.990	-0.333	-0.333	0.000	0.000	0.000	0.000
95	A	115	GLN	0	-0.030	-0.017	31.663	0.265	0.265	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.777	-0.886	28.925	9.706	9.706	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.055	0.029	31.455	0.114	0.114	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.105	-0.067	29.144	0.018	0.018	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.048	-0.025	27.071	0.239	0.239	0.000	0.000	0.000	0.000
100	A	120	PHE	0	-0.087	-0.058	27.668	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	121	GLY	0	0.083	0.043	31.973	-0.175	-0.175	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.084	0.054	33.014	-0.240	-0.240	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.065	-0.004	34.090	-0.119	-0.119	0.000	0.000	0.000	0.000
104	A	124	LEU	0	-0.053	-0.020	33.588	0.270	0.270	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.042	0.010	32.130	-0.132	-0.132	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.848	-0.937	31.418	9.896	9.896	0.000	0.000	0.000	0.000
107	A	127	VAL	0	-0.019	-0.007	25.985	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	128	TYR	0	-0.007	-0.019	29.482	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.020	-0.005	30.562	-0.149	-0.149	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.831	-0.902	29.530	10.345	10.345	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.762	0.892	25.242	-11.209	-11.209	0.000	0.000	0.000	0.000
112	A	132	ILE	0	0.020	0.018	30.578	-0.059	-0.059	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.032	-0.016	34.014	-0.150	-0.150	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.849	0.913	27.115	-11.211	-11.211	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.028	0.008	31.496	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	136	GLN	0	0.016	0.014	34.050	-0.080	-0.080	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.866	-0.949	35.981	8.388	8.388	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.084	-0.033	31.998	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.087	0.044	35.943	-0.085	-0.085	0.000	0.000	0.000	0.000
120	A	140	ILE	0	-0.006	-0.003	38.569	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.860	0.933	34.870	-8.819	-8.819	0.000	0.000	0.000	0.000
122	A	142	THR	0	-0.051	-0.044	36.385	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	143	GLY	0	0.000	0.023	39.738	-0.099	-0.099	0.000	0.000	0.000	0.000
124	A	144	ARG	1	0.806	0.895	38.727	-7.744	-7.744	0.000	0.000	0.000	0.000
125	A	145	PRO	0	0.072	0.037	41.299	0.028	0.028	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.056	-0.018	37.328	0.272	0.272	0.000	0.000	0.000	0.000
127	A	147	ILE	0	0.035	0.018	37.842	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.003	-0.010	37.344	0.292	0.292	0.000	0.000	0.000	0.000
129	A	149	ILE	0	0.007	0.004	35.542	-0.184	-0.184	0.000	0.000	0.000	0.000
130	A	150	ASN	0	-0.026	-0.038	36.618	0.183	0.183	0.000	0.000	0.000	0.000
131	A	151	ASP	-1	-0.819	-0.921	36.326	7.781	7.781	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.051	0.016	36.196	0.276	0.276	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.001	0.015	37.595	-0.261	-0.261	0.000	0.000	0.000	0.000
134	A	154	GLY	0	0.028	0.011	39.049	0.049	0.049	0.000	0.000	0.000	0.000
135	A	155	ALA	0	-0.031	-0.005	38.085	0.218	0.218	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.760	0.855	29.043	-9.955	-9.955	0.000	0.000	0.000	0.000
137	A	157	ILE	0	0.032	0.012	36.341	0.044	0.044	0.000	0.000	0.000	0.000
138	A	158	GLN	0	-0.004	-0.005	34.390	-0.093	-0.093	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.788	-0.880	31.281	9.774	9.774	0.000	0.000	0.000	0.000
140	A	160	GLY	0	0.004	0.016	35.057	0.002	0.002	0.000	0.000	0.000	0.000
141	A	161	VAL	0	0.010	-0.016	38.655	0.049	0.049	0.000	0.000	0.000	0.000
142	A	162	VAL	0	0.025	0.019	34.690	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.041	0.023	36.491	0.112	0.112	0.000	0.000	0.000	0.000
144	A	164	LEU	0	0.017	0.009	37.591	-0.066	-0.066	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.007	0.017	40.038	-0.135	-0.135	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.013	-0.013	34.728	-0.100	-0.100	0.000	0.000	0.000	0.000
147	A	167	TYR	0	0.008	0.004	38.224	-0.115	-0.115	0.000	0.000	0.000	0.000
148	A	168	SER	0	-0.018	-0.006	40.795	-0.169	-0.169	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.850	0.924	35.623	-8.644	-8.644	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.030	0.039	36.545	-0.047	-0.047	0.000	0.000	0.000	0.000
151	A	171	PHE	0	0.041	0.017	40.603	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.948	0.969	43.919	-7.072	-7.072	0.000	0.000	0.000	0.000
153	A	173	ASN	0	-0.025	-0.018	39.073	-0.229	-0.229	0.000	0.000	0.000	0.000
154	A	174	ASN	0	0.043	0.032	42.263	0.012	0.012	0.000	0.000	0.000	0.000
155	A	175	ILE	0	-0.018	-0.004	44.745	-0.133	-0.133	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.079	-0.045	44.306	-0.113	-0.113	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.026	0.016	43.778	-0.060	-0.060	0.000	0.000	0.000	0.000
158	A	178	SER	0	-0.033	-0.004	45.914	-0.091	-0.091	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.038	0.017	49.016	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	180	VAL	0	-0.053	-0.018	46.729	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.016	-0.015	41.938	0.008	0.008	0.000	0.000	0.000	0.000
162	A	182	PRO	0	0.028	0.026	45.178	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.031	-0.014	43.539	0.365	0.365	0.000	0.000	0.000	0.000
164	A	184	ILE	0	0.044	0.010	42.978	-0.170	-0.170	0.000	0.000	0.000	0.000
165	A	185	SER	0	0.002	-0.022	42.103	0.267	0.267	0.000	0.000	0.000	0.000
166	A	186	LEU	0	0.018	0.015	39.989	-0.152	-0.152	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.049	-0.031	41.001	0.175	0.175	0.000	0.000	0.000	0.000
168	A	188	MET	0	-0.018	-0.017	38.882	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.105	0.070	39.816	0.094	0.094	0.000	0.000	0.000	0.000
170	A	190	ALA	0	-0.046	-0.013	40.822	-0.156	-0.156	0.000	0.000	0.000	0.000
171	A	191	ALA	0	-0.011	0.000	40.990	0.170	0.170	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.001	0.003	41.953	-0.191	-0.191	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.006	-0.002	42.457	0.184	0.184	0.000	0.000	0.000	0.000
174	A	194	GLY	0	-0.007	-0.033	44.049	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	195	HIS	0	-0.017	-0.023	39.140	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	196	VAL	0	0.050	0.035	42.608	0.037	0.037	0.000	0.000	0.000	0.000
177	A	197	TYR	0	-0.031	-0.026	45.163	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	198	SER	0	-0.073	-0.047	42.238	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	199	PRO	0	0.056	0.025	42.875	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	200	ALA	0	-0.021	0.016	45.521	-0.085	-0.085	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.078	-0.037	46.437	-0.114	-0.114	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.099	-0.009	43.722	0.005	0.005	0.000	0.000	0.000	0.000
183	A	203	ASP	-1	-0.825	-0.925	47.085	6.248	6.248	0.000	0.000	0.000	0.000
184	A	204	PHE	0	-0.015	-0.017	47.719	-0.159	-0.159	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.003	0.008	46.753	0.175	0.175	0.000	0.000	0.000	0.000
186	A	206	ILE	0	-0.025	-0.004	45.091	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	207	MET	0	-0.015	0.006	45.184	0.106	0.106	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.019	0.024	42.677	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.817	-0.909	46.008	5.897	5.897	0.000	0.000	0.000	0.000
190	A	210	GLN	0	-0.120	-0.067	47.590	0.078	0.078	0.000	0.000	0.000	0.000
191	A	211	THR	0	-0.042	-0.014	42.079	0.073	0.073	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.063	-0.024	42.960	0.188	0.188	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.054	-0.057	44.614	-0.036	-0.036	0.000	0.000	0.000	0.000
194	A	214	MET	0	-0.009	0.013	45.053	0.206	0.206	0.000	0.000	0.000	0.000
195	A	215	PHE	0	0.033	0.016	45.856	-0.167	-0.167	0.000	0.000	0.000	0.000
196	A	216	ILE	0	0.002	0.013	47.050	0.141	0.141	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.027	-0.026	47.553	0.173	0.173	0.000	0.000	0.000	0.000
198	A	218	GLY	0	0.060	0.024	48.032	-0.057	-0.057	0.000	0.000	0.000	0.000
199	A	219	PRO	0	0.042	0.009	48.644	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	220	ASP	-1	-0.919	-0.946	48.089	6.201	6.201	0.000	0.000	0.000	0.000
201	A	221	VAL	0	-0.020	-0.022	49.044	-0.082	-0.082	0.000	0.000	0.000	0.000
202	A	222	ILE	0	0.035	0.018	51.805	-0.085	-0.085	0.000	0.000	0.000	0.000
203	A	223	LYS	1	0.896	0.969	54.283	-5.519	-5.519	0.000	0.000	0.000	0.000
204	A	224	THR	0	-0.116	-0.058	53.335	-0.086	-0.086	0.000	0.000	0.000	0.000
205	A	225	VAL	0	-0.062	-0.027	54.978	-0.072	-0.072	0.000	0.000	0.000	0.000
206	A	226	THR	0	-0.064	-0.078	57.557	-0.078	-0.078	0.000	0.000	0.000	0.000
207	A	227	GLY	0	-0.030	-0.007	59.007	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.920	-0.930	58.634	5.158	5.158	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.892	-0.944	56.812	5.357	5.357	0.000	0.000	0.000	0.000
210	A	230	VAL	0	-0.016	0.001	53.818	-0.060	-0.060	0.000	0.000	0.000	0.000
211	A	231	THR	0	-0.006	-0.040	51.599	0.142	0.142	0.000	0.000	0.000	0.000
212	A	232	MET	0	-0.001	-0.021	44.769	0.006	0.006	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.774	-0.878	49.711	6.065	6.065	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.864	-0.896	50.910	5.401	5.401	0.000	0.000	0.000	0.000
215	A	235	LEU	0	-0.066	-0.031	50.389	-0.059	-0.059	0.000	0.000	0.000	0.000
216	A	236	GLY	0	0.006	-0.012	50.140	-0.044	-0.044	0.000	0.000	0.000	0.000
217	A	237	GLY	0	0.085	0.062	49.477	0.132	0.132	0.000	0.000	0.000	0.000
218	A	238	ALA	0	0.015	0.006	49.249	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	239	HIS	0	0.084	0.031	50.938	-0.042	-0.042	0.000	0.000	0.000	0.000
220	A	240	THR	0	-0.053	-0.024	53.671	-0.163	-0.163	0.000	0.000	0.000	0.000
221	A	241	HIS	0	0.036	0.010	50.202	-0.162	-0.162	0.000	0.000	0.000	0.000
222	A	242	MET	0	-0.057	0.034	53.622	-0.053	-0.053	0.000	0.000	0.000	0.000
223	A	243	ALA	0	0.003	-0.004	55.309	-0.074	-0.074	0.000	0.000	0.000	0.000
224	A	244	LYS	1	0.838	0.912	57.234	-5.427	-5.427	0.000	0.000	0.000	0.000
225	A	245	SER	0	-0.044	-0.045	54.150	-0.074	-0.074	0.000	0.000	0.000	0.000
226	A	246	GLY	0	0.036	0.022	57.186	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	247	THR	0	-0.073	-0.043	50.785	0.042	0.042	0.000	0.000	0.000	0.000
228	A	248	ALA	0	-0.008	-0.007	50.847	0.117	0.117	0.000	0.000	0.000	0.000
229	A	249	HIS	0	0.032	-0.001	50.915	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	250	TYR	0	0.000	-0.016	48.432	-0.144	-0.144	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.024	-0.002	49.749	0.101	0.101	0.000	0.000	0.000	0.000
232	A	252	ALA	0	0.038	0.016	46.451	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	253	SER	0	-0.018	-0.016	48.400	0.035	0.035	0.000	0.000	0.000	0.000
234	A	254	GLY	0	0.015	-0.007	44.945	0.016	0.016	0.000	0.000	0.000	0.000
235	A	255	GLU	-1	-0.735	-0.867	38.013	7.822	7.822	0.000	0.000	0.000	0.000
236	A	256	GLN	0	0.025	-0.004	37.709	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	257	ASP	-1	-0.736	-0.840	42.160	6.206	6.206	0.000	0.000	0.000	0.000
238	A	258	ALA	0	0.035	0.012	42.959	-0.074	-0.074	0.000	0.000	0.000	0.000
239	A	259	PHE	0	-0.035	-0.032	37.576	0.037	0.037	0.000	0.000	0.000	0.000
240	A	260	ASP	-1	-0.824	-0.902	42.228	6.838	6.838	0.000	0.000	0.000	0.000
241	A	261	TYR	0	-0.003	-0.014	45.001	-0.050	-0.050	0.000	0.000	0.000	0.000
242	A	262	VAL	0	-0.046	-0.039	41.756	-0.048	-0.048	0.000	0.000	0.000	0.000
243	A	263	ARG	1	0.856	0.912	39.117	-7.331	-7.331	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.819	-0.905	44.393	6.000	6.000	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.023	0.003	47.437	-0.094	-0.094	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.025	-0.031	42.215	-0.049	-0.049	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.034	-0.012	46.451	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	268	TYR	0	-0.025	-0.017	48.226	-0.142	-0.142	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.015	0.006	48.176	-0.096	-0.096	0.000	0.000	0.000	0.000
250	A	270	PRO	0	0.019	0.040	48.402	0.124	0.124	0.000	0.000	0.000	0.000
251	A	271	PRO	0	-0.069	-0.051	44.026	0.073	0.073	0.000	0.000	0.000	0.000
252	A	272	ASN	0	-0.023	-0.024	44.996	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	273	ASN	0	0.035	0.020	47.484	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	274	SER	0	-0.037	0.011	49.659	-0.093	-0.093	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.084	-0.056	48.282	0.030	0.030	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.886	-0.935	50.979	5.641	5.641	0.000	0.000	0.000	0.000
257	A	277	ALA	0	0.005	0.003	51.550	0.127	0.127	0.000	0.000	0.000	0.000
258	A	278	PRO	0	-0.048	-0.010	49.038	-0.071	-0.071	0.000	0.000	0.000	0.000
259	A	279	ARG	1	0.912	0.945	51.762	-5.396	-5.396	0.000	0.000	0.000	0.000
260	A	280	TYR	0	-0.015	-0.009	50.820	0.120	0.120	0.000	0.000	0.000	0.000
261	A	281	GLN	0	-0.082	-0.055	55.215	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	282	ALA	0	0.010	0.021	57.829	-0.017	-0.017	0.000	0.000	0.000	0.000
263	A	283	ALA	0	0.020	0.014	61.440	0.010	0.010	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.050	-0.031	64.291	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	285	PRO	0	-0.025	-0.024	67.180	-0.027	-0.027	0.000	0.000	0.000	0.000
266	A	286	THR	0	0.017	0.016	70.736	0.016	0.016	0.000	0.000	0.000	0.000
267	A	287	GLY	0	-0.032	0.000	73.455	-0.056	-0.056	0.000	0.000	0.000	0.000
268	A	288	PRO	0	0.007	0.000	75.850	0.044	0.044	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.006	0.012	74.404	0.030	0.030	0.000	0.000	0.000	0.000
270	A	290	GLU	-1	-0.871	-0.956	76.283	3.949	3.949	0.000	0.000	0.000	0.000
271	A	291	GLU	-1	-0.988	-0.995	77.819	3.866	3.866	0.000	0.000	0.000	0.000
272	A	292	ASN	0	-0.131	-0.084	72.648	0.095	0.095	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.055	-0.001	72.985	0.059	0.059	0.000	0.000	0.000	0.000
274	A	294	THR	0	0.001	-0.030	69.492	-0.023	-0.023	0.000	0.000	0.000	0.000
275	A	295	ASP	-1	-0.886	-0.961	72.759	4.170	4.170	0.000	0.000	0.000	0.000
276	A	296	GLU	-1	-0.863	-0.934	66.841	4.608	4.608	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.771	-0.831	71.055	4.417	4.417	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.013	-0.032	72.881	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	299	GLU	-1	-0.856	-0.899	72.240	4.261	4.261	0.000	0.000	0.000	0.000
280	A	300	LEU	0	-0.047	-0.018	71.221	-0.020	-0.020	0.000	0.000	0.000	0.000
281	A	301	ASP	-1	-0.852	-0.912	75.241	3.965	3.965	0.000	0.000	0.000	0.000
282	A	302	THR	0	-0.048	-0.026	78.647	-0.055	-0.055	0.000	0.000	0.000	0.000
283	A	303	LEU	0	-0.037	0.007	72.352	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	304	ILE	0	-0.071	-0.031	75.883	0.014	0.014	0.000	0.000	0.000	0.000
285	A	305	PRO	0	-0.021	-0.012	77.897	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.872	-0.927	81.061	3.678	3.678	0.000	0.000	0.000	0.000
287	A	307	SER	0	-0.055	-0.028	84.071	-0.023	-0.023	0.000	0.000	0.000	0.000
288	A	308	PRO	0	0.087	0.031	82.738	0.053	0.053	0.000	0.000	0.000	0.000
289	A	309	ASN	0	-0.061	-0.044	81.313	0.065	0.065	0.000	0.000	0.000	0.000
290	A	310	GLN	0	-0.002	0.021	79.373	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	311	PRO	0	-0.013	-0.004	74.805	0.008	0.008	0.000	0.000	0.000	0.000
292	A	312	TYR	0	0.047	-0.003	72.709	-0.028	-0.028	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.760	-0.838	67.243	4.675	4.675	0.000	0.000	0.000	0.000
294	A	314	MET	0	0.008	-0.003	67.963	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	315	HIS	1	0.765	0.826	62.196	-4.847	-4.847	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.856	-0.898	66.265	4.542	4.542	0.000	0.000	0.000	0.000
297	A	317	VAL	0	0.006	0.010	68.936	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	318	ILE	0	-0.037	-0.031	62.896	0.014	0.014	0.000	0.000	0.000	0.000
299	A	319	THR	0	0.008	-0.006	63.641	0.056	0.056	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.798	0.896	64.745	-4.407	-4.407	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.124	-0.069	66.073	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	322	LEU	0	-0.074	-0.034	60.089	0.030	0.030	0.000	0.000	0.000	0.000
303	A	323	ASP	-1	-0.787	-0.893	59.398	5.064	5.064	0.000	0.000	0.000	0.000
304	A	324	ASP	-1	-0.913	-0.965	57.138	5.346	5.346	0.000	0.000	0.000	0.000
305	A	325	GLU	-1	-0.960	-0.957	54.810	5.493	5.493	0.000	0.000	0.000	0.000
306	A	326	PHE	0	-0.060	-0.039	57.654	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	327	LEU	0	0.014	0.014	50.905	0.035	0.035	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.845	-0.908	55.220	5.086	5.086	0.000	0.000	0.000	0.000
309	A	329	ILE	0	-0.008	0.007	52.406	0.121	0.121	0.000	0.000	0.000	0.000
310	A	330	GLN	0	-0.057	-0.054	54.962	-0.157	-0.157	0.000	0.000	0.000	0.000
311	A	331	ALA	0	0.035	0.032	56.638	-0.095	-0.095	0.000	0.000	0.000	0.000
312	A	332	GLY	0	-0.004	-0.010	57.614	-0.104	-0.104	0.000	0.000	0.000	0.000
313	A	333	TYR	0	-0.031	-0.004	58.247	-0.012	-0.012	0.000	0.000	0.000	0.000
314	A	334	ALA	0	-0.021	-0.009	60.238	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	335	GLN	0	0.034	-0.003	61.808	-0.069	-0.069	0.000	0.000	0.000	0.000
316	A	336	ASN	0	-0.094	-0.047	64.786	0.025	0.025	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.060	-0.026	63.690	-0.066	-0.066	0.000	0.000	0.000	0.000
318	A	338	VAL	0	0.011	0.012	62.112	0.062	0.062	0.000	0.000	0.000	0.000
319	A	339	VAL	0	-0.015	-0.009	58.490	-0.049	-0.049	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.065	0.027	57.034	0.053	0.053	0.000	0.000	0.000	0.000
321	A	341	PHE	0	-0.029	-0.009	53.046	-0.065	-0.065	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.117	0.063	56.784	0.000	0.000	0.000	0.000	0.000	0.000
323	A	343	ARG	1	0.850	0.934	51.175	-5.783	-5.783	0.000	0.000	0.000	0.000
324	A	344	ILE	0	0.050	0.041	58.877	-0.080	-0.080	0.000	0.000	0.000	0.000
325	A	345	ASP	-1	-0.892	-0.966	61.926	4.918	4.918	0.000	0.000	0.000	0.000
326	A	346	GLY	0	-0.013	-0.003	58.012	0.030	0.030	0.000	0.000	0.000	0.000
327	A	347	ARG	1	0.784	0.873	56.934	-4.935	-4.935	0.000	0.000	0.000	0.000
328	A	348	PRO	0	0.040	0.022	54.155	-0.079	-0.079	0.000	0.000	0.000	0.000
329	A	349	VAL	0	-0.028	-0.009	56.920	-0.051	-0.051	0.000	0.000	0.000	0.000
330	A	350	GLY	0	0.032	-0.003	58.471	0.079	0.079	0.000	0.000	0.000	0.000
331	A	351	ILE	0	-0.039	-0.019	59.587	-0.102	-0.102	0.000	0.000	0.000	0.000
332	A	352	VAL	0	-0.013	-0.018	61.819	0.054	0.054	0.000	0.000	0.000	0.000
333	A	353	ALA	0	0.036	0.022	64.407	-0.087	-0.087	0.000	0.000	0.000	0.000
334	A	354	ASN	0	0.026	0.011	66.852	0.015	0.015	0.000	0.000	0.000	0.000
335	A	355	GLN	0	0.044	0.002	66.519	-0.093	-0.093	0.000	0.000	0.000	0.000
336	A	356	PRO	0	-0.001	-0.012	69.507	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	357	THR	0	-0.028	-0.005	69.933	-0.075	-0.075	0.000	0.000	0.000	0.000
338	A	358	HIS	0	0.015	0.005	67.747	-0.025	-0.025	0.000	0.000	0.000	0.000
339	A	359	PHE	0	-0.006	-0.012	68.959	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	360	ALA	0	0.020	0.010	73.338	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	361	GLY	0	0.036	0.032	71.664	-0.036	-0.036	0.000	0.000	0.000	0.000
342	A	362	CYS	0	-0.129	-0.057	72.339	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	363	LEU	0	0.071	0.040	68.818	0.069	0.069	0.000	0.000	0.000	0.000
344	A	364	ASP	-1	-0.733	-0.883	67.503	4.614	4.614	0.000	0.000	0.000	0.000
345	A	365	ILE	0	-0.030	0.000	65.148	0.049	0.049	0.000	0.000	0.000	0.000
346	A	366	ASN	0	-0.040	-0.019	63.154	0.116	0.116	0.000	0.000	0.000	0.000
347	A	367	ALA	0	0.060	0.032	62.984	0.081	0.081	0.000	0.000	0.000	0.000
348	A	368	SER	0	-0.057	-0.043	64.440	0.012	0.012	0.000	0.000	0.000	0.000
349	A	369	GLU	-1	-0.799	-0.864	60.979	5.076	5.076	0.000	0.000	0.000	0.000
350	A	370	LYS	1	0.866	0.953	59.499	-5.037	-5.037	0.000	0.000	0.000	0.000
351	A	371	ALA	0	0.028	0.009	59.698	0.071	0.071	0.000	0.000	0.000	0.000
352	A	372	ALA	0	-0.031	-0.016	61.576	0.031	0.031	0.000	0.000	0.000	0.000
353	A	373	ARG	1	0.864	0.929	50.916	-5.943	-5.943	0.000	0.000	0.000	0.000
354	A	374	PHE	0	0.040	0.044	55.941	0.086	0.086	0.000	0.000	0.000	0.000
355	A	375	VAL	0	0.051	0.028	57.770	0.046	0.046	0.000	0.000	0.000	0.000
356	A	376	ARG	1	0.845	0.899	57.295	-5.377	-5.377	0.000	0.000	0.000	0.000
357	A	377	THR	0	-0.022	-0.009	52.457	0.087	0.087	0.000	0.000	0.000	0.000
358	A	378	CYS	0	-0.012	-0.010	54.596	0.071	0.071	0.000	0.000	0.000	0.000
359	A	379	ASP	-1	-0.806	-0.903	56.522	5.272	5.272	0.000	0.000	0.000	0.000
360	A	380	CYS	0	-0.075	-0.025	52.894	0.037	0.037	0.000	0.000	0.000	0.000
361	A	381	PHE	0	-0.044	-0.027	48.933	0.082	0.082	0.000	0.000	0.000	0.000
362	A	382	ASN	0	-0.054	-0.035	53.152	-0.053	-0.053	0.000	0.000	0.000	0.000
363	A	383	ILE	0	-0.012	-0.011	53.269	-0.038	-0.038	0.000	0.000	0.000	0.000
364	A	384	PRO	0	-0.014	-0.010	57.358	-0.061	-0.061	0.000	0.000	0.000	0.000
365	A	385	ILE	0	-0.013	0.009	60.824	0.028	0.028	0.000	0.000	0.000	0.000
366	A	386	VAL	0	0.018	0.007	63.038	-0.083	-0.083	0.000	0.000	0.000	0.000
367	A	387	MET	0	-0.062	-0.021	65.387	0.006	0.006	0.000	0.000	0.000	0.000
368	A	388	LEU	0	0.019	0.009	67.134	-0.063	-0.063	0.000	0.000	0.000	0.000
369	A	389	VAL	0	-0.010	-0.018	69.841	0.020	0.020	0.000	0.000	0.000	0.000
370	A	390	ASP	-1	-0.728	-0.843	72.607	4.059	4.059	0.000	0.000	0.000	0.000
371	A	391	VAL	0	-0.010	0.004	73.206	0.022	0.022	0.000	0.000	0.000	0.000
372	A	392	PRO	0	-0.016	-0.019	75.122	-0.055	-0.055	0.000	0.000	0.000	0.000
373	A	393	GLY	0	0.007	-0.002	76.370	-0.062	-0.062	0.000	0.000	0.000	0.000
374	A	394	PHE	0	-0.021	-0.011	71.238	0.055	0.055	0.000	0.000	0.000	0.000
375	A	395	LEU	0	-0.001	0.005	71.645	-0.065	-0.065	0.000	0.000	0.000	0.000
376	A	396	PRO	0	-0.007	-0.008	74.854	0.015	0.015	0.000	0.000	0.000	0.000
377	A	397	GLY	0	0.037	0.007	76.136	0.011	0.011	0.000	0.000	0.000	0.000
378	A	398	THR	0	-0.010	-0.006	76.110	0.009	0.009	0.000	0.000	0.000	0.000
379	A	399	ASP	-1	-0.855	-0.936	71.552	4.322	4.322	0.000	0.000	0.000	0.000
380	A	400	GLN	0	0.032	0.033	69.317	0.092	0.092	0.000	0.000	0.000	0.000
381	A	401	GLU	-1	-0.876	-0.959	71.821	4.242	4.242	0.000	0.000	0.000	0.000
382	A	402	TYR	0	-0.076	-0.033	72.559	0.016	0.016	0.000	0.000	0.000	0.000
383	A	403	ASN	0	-0.018	-0.010	67.570	0.099	0.099	0.000	0.000	0.000	0.000
384	A	404	GLY	0	-0.045	-0.020	67.604	0.094	0.094	0.000	0.000	0.000	0.000
385	A	405	ILE	0	0.068	0.032	69.033	0.057	0.057	0.000	0.000	0.000	0.000
386	A	406	ILE	0	0.007	0.017	70.768	0.032	0.032	0.000	0.000	0.000	0.000
387	A	407	ARG	1	0.934	0.953	64.072	-4.783	-4.783	0.000	0.000	0.000	0.000
388	A	408	ARG	1	0.778	0.847	62.675	-4.864	-4.864	0.000	0.000	0.000	0.000
389	A	409	GLY	0	0.086	0.035	66.281	0.055	0.055	0.000	0.000	0.000	0.000
390	A	410	ALA	0	-0.043	-0.017	68.732	0.007	0.007	0.000	0.000	0.000	0.000
391	A	411	LYS	1	0.790	0.885	61.241	-5.065	-5.065	0.000	0.000	0.000	0.000
392	A	412	LEU	0	0.048	0.032	64.631	0.057	0.057	0.000	0.000	0.000	0.000
393	A	413	LEU	0	0.011	0.017	66.101	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	414	TYR	0	-0.103	-0.083	62.097	-0.020	-0.020	0.000	0.000	0.000	0.000
395	A	415	ALA	0	-0.038	-0.023	62.189	0.025	0.025	0.000	0.000	0.000	0.000
396	A	416	TYR	0	0.075	0.029	63.560	0.028	0.028	0.000	0.000	0.000	0.000
397	A	417	GLY	0	-0.017	-0.014	65.959	-0.014	-0.014	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.868	-0.896	61.005	5.201	5.201	0.000	0.000	0.000	0.000
399	A	419	ALA	0	0.003	0.024	62.185	0.042	0.042	0.000	0.000	0.000	0.000
400	A	420	THR	0	-0.073	-0.043	61.200	-0.097	-0.097	0.000	0.000	0.000	0.000
401	A	421	VAL	0	0.013	0.025	58.807	-0.037	-0.037	0.000	0.000	0.000	0.000
402	A	422	PRO	0	-0.015	-0.024	61.668	-0.086	-0.086	0.000	0.000	0.000	0.000
403	A	423	LYS	1	0.807	0.916	64.059	-4.691	-4.691	0.000	0.000	0.000	0.000
404	A	424	ILE	0	0.019	0.007	66.459	-0.076	-0.076	0.000	0.000	0.000	0.000
405	A	425	THR	0	-0.012	-0.004	68.434	0.071	0.071	0.000	0.000	0.000	0.000
406	A	426	VAL	0	0.006	0.014	70.644	-0.062	-0.062	0.000	0.000	0.000	0.000
407	A	427	ILE	0	-0.012	-0.006	72.793	0.032	0.032	0.000	0.000	0.000	0.000
408	A	428	THR	0	0.036	0.015	73.139	-0.046	-0.046	0.000	0.000	0.000	0.000
409	A	429	ARG	1	0.825	0.898	76.058	-4.091	-4.091	0.000	0.000	0.000	0.000
410	A	430	LYS	1	0.843	0.946	78.022	-3.918	-3.918	0.000	0.000	0.000	0.000
411	A	431	ALA	0	0.058	0.024	77.081	0.066	0.066	0.000	0.000	0.000	0.000
412	A	432	TYR	0	-0.028	-0.010	78.350	-0.061	-0.061	0.000	0.000	0.000	0.000
413	A	433	GLY	0	0.021	0.011	78.850	0.044	0.044	0.000	0.000	0.000	0.000
414	A	434	GLY	0	-0.001	-0.017	77.407	0.026	0.026	0.000	0.000	0.000	0.000
415	A	435	ALA	0	0.024	0.013	74.442	0.056	0.056	0.000	0.000	0.000	0.000
416	A	436	TYR	0	0.028	0.013	74.289	0.063	0.063	0.000	0.000	0.000	0.000
417	A	437	CYS	0	-0.057	-0.023	75.239	0.016	0.016	0.000	0.000	0.000	0.000
418	A	438	VAL	0	0.019	-0.004	69.663	0.043	0.043	0.000	0.000	0.000	0.000
419	A	439	MET	0	-0.044	0.010	68.268	0.092	0.092	0.000	0.000	0.000	0.000
420	A	440	GLY	0	0.072	0.023	70.598	-0.027	-0.027	0.000	0.000	0.000	0.000
421	A	441	SER	0	-0.019	-0.016	71.164	-0.042	-0.042	0.000	0.000	0.000	0.000
422	A	442	LYS	1	0.890	0.937	73.590	-4.194	-4.194	0.000	0.000	0.000	0.000
423	A	443	ASP	-1	-0.891	-0.948	74.661	4.065	4.065	0.000	0.000	0.000	0.000
424	A	444	MET	0	-0.081	-0.028	70.267	0.002	0.002	0.000	0.000	0.000	0.000
425	A	445	GLY	0	-0.013	-0.009	70.684	0.074	0.074	0.000	0.000	0.000	0.000
426	A	446	CYS	0	-0.078	-0.010	69.987	0.072	0.072	0.000	0.000	0.000	0.000
427	A	447	ASP	-1	-0.754	-0.835	67.610	4.607	4.607	0.000	0.000	0.000	0.000
428	A	448	VAL	0	-0.041	-0.031	71.058	-0.075	-0.075	0.000	0.000	0.000	0.000
429	A	449	ASN	0	0.020	0.006	72.205	0.042	0.042	0.000	0.000	0.000	0.000
430	A	450	LEU	0	0.020	0.005	72.661	-0.055	-0.055	0.000	0.000	0.000	0.000
431	A	451	ALA	0	0.001	0.000	76.025	0.019	0.019	0.000	0.000	0.000	0.000
432	A	452	TRP	0	0.062	0.032	73.175	-0.030	-0.030	0.000	0.000	0.000	0.000
433	A	453	PRO	0	0.021	-0.005	79.279	-0.028	-0.028	0.000	0.000	0.000	0.000
434	A	454	THR	0	0.011	-0.004	79.578	-0.045	-0.045	0.000	0.000	0.000	0.000
435	A	455	ALA	0	-0.070	-0.018	79.755	0.006	0.006	0.000	0.000	0.000	0.000
436	A	456	GLN	0	-0.025	-0.031	80.967	-0.026	-0.026	0.000	0.000	0.000	0.000
437	A	457	ILE	0	-0.015	0.001	80.078	0.040	0.040	0.000	0.000	0.000	0.000
438	A	458	ALA	0	0.021	0.014	82.473	-0.054	-0.054	0.000	0.000	0.000	0.000
439	A	459	VAL	0	-0.001	-0.010	82.975	0.049	0.049	0.000	0.000	0.000	0.000
440	A	460	MET	0	-0.031	-0.016	83.609	0.026	0.026	0.000	0.000	0.000	0.000
441	A	461	GLY	0	0.084	0.058	85.006	-0.024	-0.024	0.000	0.000	0.000	0.000
442	A	462	ALA	0	0.101	0.038	86.316	-0.027	-0.027	0.000	0.000	0.000	0.000
443	A	463	SER	0	-0.032	-0.017	88.252	-0.033	-0.033	0.000	0.000	0.000	0.000
444	A	464	GLY	0	0.027	0.011	88.597	-0.038	-0.038	0.000	0.000	0.000	0.000
445	A	465	ALA	0	0.013	0.010	89.503	-0.025	-0.025	0.000	0.000	0.000	0.000
446	A	466	VAL	0	-0.016	-0.008	90.963	-0.033	-0.033	0.000	0.000	0.000	0.000
447	A	467	GLY	0	-0.049	-0.014	93.622	-0.039	-0.039	0.000	0.000	0.000	0.000
448	A	468	PHE	0	-0.024	-0.018	89.511	-0.034	-0.034	0.000	0.000	0.000	0.000
449	A	469	VAL	0	0.005	-0.007	93.211	-0.033	-0.033	0.000	0.000	0.000	0.000
450	A	470	TYR	0	-0.021	-0.007	95.894	-0.023	-0.023	0.000	0.000	0.000	0.000
451	A	471	ARG	1	0.921	0.967	97.399	-3.246	-3.246	0.000	0.000	0.000	0.000
452	A	472	GLN	0	-0.048	-0.016	99.521	-0.013	-0.013	0.000	0.000	0.000	0.000
453	A	473	GLN	0	0.044	0.034	102.299	-0.011	-0.011	0.000	0.000	0.000	0.000
454	A	484	ILE	0	0.012	-0.009	102.860	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	485	ASP	-1	-0.808	-0.916	98.972	3.233	3.233	0.000	0.000	0.000	0.000
456	A	486	LYS	1	0.925	0.951	99.542	-3.048	-3.048	0.000	0.000	0.000	0.000
457	A	487	LEU	0	-0.007	0.010	101.566	0.003	0.003	0.000	0.000	0.000	0.000
458	A	488	ARG	1	0.946	0.963	93.381	-3.343	-3.343	0.000	0.000	0.000	0.000
459	A	489	LEU	0	-0.013	-0.011	95.089	0.029	0.029	0.000	0.000	0.000	0.000
460	A	490	ARG	1	0.843	0.908	97.004	-3.106	-3.106	0.000	0.000	0.000	0.000
461	A	491	LEU	0	0.013	0.002	97.898	0.005	0.005	0.000	0.000	0.000	0.000
462	A	492	GLN	0	-0.016	-0.016	92.383	0.021	0.021	0.000	0.000	0.000	0.000
463	A	493	GLN	0	0.027	0.011	93.391	0.005	0.005	0.000	0.000	0.000	0.000
464	A	494	GLU	-1	-0.771	-0.848	94.801	3.170	3.170	0.000	0.000	0.000	0.000
465	A	495	TYR	0	0.004	-0.002	89.458	0.026	0.026	0.000	0.000	0.000	0.000
466	A	496	GLU	-1	-0.944	-0.995	88.000	3.615	3.615	0.000	0.000	0.000	0.000
467	A	497	ASP	-1	-0.898	-0.944	90.697	3.419	3.419	0.000	0.000	0.000	0.000
468	A	498	THR	0	-0.109	-0.056	93.169	-0.017	-0.017	0.000	0.000	0.000	0.000
469	A	499	LEU	0	-0.070	-0.050	90.128	0.007	0.007	0.000	0.000	0.000	0.000
470	A	500	VAL	0	-0.077	-0.014	85.755	0.048	0.048	0.000	0.000	0.000	0.000
471	A	501	ASN	0	0.017	0.014	85.772	0.022	0.022	0.000	0.000	0.000	0.000
472	A	502	PRO	0	0.069	0.026	82.499	0.020	0.020	0.000	0.000	0.000	0.000
473	A	503	TYR	0	0.014	0.011	84.061	0.026	0.026	0.000	0.000	0.000	0.000
474	A	504	VAL	0	0.085	0.054	86.961	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	505	ALA	0	-0.005	-0.016	81.966	0.008	0.008	0.000	0.000	0.000	0.000
476	A	506	ALA	0	-0.010	-0.018	83.149	0.021	0.021	0.000	0.000	0.000	0.000
477	A	507	GLU	-1	-0.952	-0.969	84.160	3.533	3.533	0.000	0.000	0.000	0.000
478	A	508	ARG	1	0.833	0.927	84.402	-3.680	-3.680	0.000	0.000	0.000	0.000
479	A	509	GLY	0	0.009	0.015	82.614	0.024	0.024	0.000	0.000	0.000	0.000
480	A	510	TYR	0	-0.119	-0.074	79.642	0.028	0.028	0.000	0.000	0.000	0.000
481	A	511	VAL	0	-0.017	-0.012	78.276	0.067	0.067	0.000	0.000	0.000	0.000
482	A	512	GLY	0	-0.003	0.000	78.115	-0.045	-0.045	0.000	0.000	0.000	0.000
483	A	513	ALA	0	-0.033	-0.022	78.061	-0.035	-0.035	0.000	0.000	0.000	0.000
484	A	514	VAL	0	-0.015	-0.001	78.991	0.037	0.037	0.000	0.000	0.000	0.000
485	A	515	ILE	0	-0.038	-0.015	75.242	-0.028	-0.028	0.000	0.000	0.000	0.000
486	A	516	PRO	0	0.037	0.011	79.584	-0.009	-0.009	0.000	0.000	0.000	0.000
487	A	517	PRO	0	0.039	0.019	76.375	0.043	0.043	0.000	0.000	0.000	0.000
488	A	518	SER	0	0.017	0.023	74.812	0.076	0.076	0.000	0.000	0.000	0.000
489	A	519	HIS	0	-0.043	-0.030	74.234	0.015	0.015	0.000	0.000	0.000	0.000
490	A	520	THR	0	-0.007	-0.036	70.760	0.032	0.032	0.000	0.000	0.000	0.000
491	A	521	ARG	1	0.918	0.928	66.692	-4.514	-4.514	0.000	0.000	0.000	0.000
492	A	522	GLY	0	0.025	0.016	68.874	0.056	0.056	0.000	0.000	0.000	0.000
493	A	523	TYR	0	-0.013	-0.023	70.979	0.009	0.009	0.000	0.000	0.000	0.000
494	A	524	ILE	0	0.000	0.007	66.103	0.021	0.021	0.000	0.000	0.000	0.000
495	A	525	GLY	0	0.060	0.042	66.165	0.057	0.057	0.000	0.000	0.000	0.000
496	A	526	THR	0	-0.047	-0.030	66.897	0.044	0.044	0.000	0.000	0.000	0.000
497	A	527	ALA	0	-0.019	-0.008	69.173	0.016	0.016	0.000	0.000	0.000	0.000
498	A	528	LEU	0	0.037	0.007	62.814	0.035	0.035	0.000	0.000	0.000	0.000
499	A	529	ARG	1	0.913	0.960	64.647	-4.685	-4.685	0.000	0.000	0.000	0.000
500	A	530	LEU	0	-0.058	-0.026	65.789	0.024	0.024	0.000	0.000	0.000	0.000
501	A	531	LEU	0	-0.047	-0.022	66.158	0.003	0.003	0.000	0.000	0.000	0.000
502	A	532	GLU	-1	-0.772	-0.852	61.607	5.122	5.122	0.000	0.000	0.000	0.000
503	A	533	ARG	1	0.839	0.903	61.040	-4.933	-4.933	0.000	0.000	0.000	0.000
504	A	534	LYS	1	0.824	0.912	63.060	-4.835	-4.835	0.000	0.000	0.000	0.000
505	A	535	ILE	0	0.017	-0.004	59.953	-0.038	-0.038	0.000	0.000	0.000	0.000
506	A	536	ALA	0	-0.022	0.004	62.546	0.028	0.028	0.000	0.000	0.000	0.000
507	A	537	GLN	0	-0.007	-0.010	64.071	-0.112	-0.112	0.000	0.000	0.000	0.000
508	A	538	LEU	0	0.012	0.010	60.975	0.095	0.095	0.000	0.000	0.000	0.000
509	A	539	PRO	0	0.022	0.020	59.580	-0.099	-0.099	0.000	0.000	0.000	0.000
510	A	540	PRO	0	-0.003	0.006	61.845	0.071	0.071	0.000	0.000	0.000	0.000
511	A	541	LYS	1	0.895	0.936	61.820	-4.994	-4.994	0.000	0.000	0.000	0.000
512	A	542	LYS	1	0.976	0.984	58.698	-5.366	-5.366	0.000	0.000	0.000	0.000
513	A	543	HIS	0	0.030	0.012	57.571	0.144	0.144	0.000	0.000	0.000	0.000
514	A	544	GLY	0	-0.006	0.004	59.966	-0.080	-0.080	0.000	0.000	0.000	0.000
515	A	545	ASN	0	-0.040	-0.028	61.816	0.130	0.130	0.000	0.000	0.000	0.000
516	A	546	VAL	0	0.019	0.035	60.523	-0.078	-0.078	0.000	0.000	0.000	0.000
517	A	547	PRO	0	0.025	0.023	63.376	0.032	0.032	0.000	0.000	0.000	0.000
518	A	548	LEU	0	0.030	0.023	58.478	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:ASP)