FMO DATABASE

FMODB ID: 8973Y

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	OptAll
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	-9619695.972146
FMO2-HF: Nuclear repulsion	9422530.904006
FMO2-HF: Total energy	-197165.068141
FMO2-MP2: Total energy	-197740.782497

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.
-118.417	-128.656	47.981	-21.984	-15.758	0.217

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 : -0.672 / q_NPA : -0.807

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	-0.004	-0.002	1.911	-36.752	-32.087	11.308	-8.252	-7.721	0.090
4	A	24	THR	0	-0.028	-0.042	1.614	-57.937	-73.523	36.643	-13.622	-7.435	0.122
5	A	25	THR	0	0.010	-0.013	3.541	-3.989	-3.966	0.020	0.195	-0.238	0.004
6	A	26	ALA	0	0.027	0.020	5.014	-3.475	-3.475	0.000	0.000	0.000	0.000
7	A	27	GLY	0	0.045	0.031	3.624	-6.366	-5.945	0.010	-0.273	-0.157	0.001
8	A	28	LYS	1	0.827	0.894	4.323	-57.521	-57.283	0.000	-0.032	-0.207	0.000
9	A	29	LEU	0	0.005	0.011	7.525	-3.791	-3.791	0.000	0.000	0.000	0.000
10	A	30	ALA	0	0.032	0.017	5.492	-2.923	-2.923	0.000	0.000	0.000	0.000
11	A	31	GLU	-1	-0.746	-0.836	7.012	23.143	23.143	0.000	0.000	0.000	0.000
12	A	32	LEU	0	-0.042	-0.022	8.518	-2.390	-2.390	0.000	0.000	0.000	0.000
13	A	33	HIS	0	-0.051	-0.030	10.860	-1.393	-1.393	0.000	0.000	0.000	0.000
14	A	34	LYS	1	0.939	0.951	8.664	-24.568	-24.568	0.000	0.000	0.000	0.000
15	A	35	ARG	1	0.812	0.887	11.049	-23.955	-23.955	0.000	0.000	0.000	0.000
16	A	36	ARG	1	0.975	0.978	14.157	-17.467	-17.467	0.000	0.000	0.000	0.000
17	A	37	GLU	-1	-0.800	-0.880	13.915	16.599	16.599	0.000	0.000	0.000	0.000
18	A	38	GLU	-1	-0.923	-0.971	15.068	16.114	16.114	0.000	0.000	0.000	0.000
19	A	39	SER	0	-0.064	-0.064	17.216	-0.852	-0.852	0.000	0.000	0.000	0.000
20	A	40	LEU	0	0.025	0.016	19.951	-0.669	-0.669	0.000	0.000	0.000	0.000
21	A	41	HIS	1	0.841	0.915	17.755	-14.133	-14.133	0.000	0.000	0.000	0.000
22	A	42	PRO	0	-0.006	0.012	20.997	0.248	0.248	0.000	0.000	0.000	0.000
23	A	43	VAL	0	-0.070	-0.054	22.088	0.113	0.113	0.000	0.000	0.000	0.000
24	A	44	GLY	0	0.021	0.023	22.368	-0.246	-0.246	0.000	0.000	0.000	0.000
25	A	45	GLU	-1	-0.809	-0.900	20.636	12.443	12.443	0.000	0.000	0.000	0.000
26	A	46	ASP	-1	-0.784	-0.883	24.011	10.243	10.243	0.000	0.000	0.000	0.000
27	A	47	ALA	0	-0.065	-0.029	26.582	-0.445	-0.445	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.065	0.031	25.453	-0.338	-0.338	0.000	0.000	0.000	0.000
29	A	49	GLU	-1	-0.919	-0.947	27.766	9.604	9.604	0.000	0.000	0.000	0.000
30	A	50	LYS	1	0.819	0.880	29.092	-9.881	-9.881	0.000	0.000	0.000	0.000
31	A	51	VAL	0	-0.014	0.004	31.461	-0.275	-0.275	0.000	0.000	0.000	0.000
32	A	52	HIS	1	0.850	0.901	29.971	-9.490	-9.490	0.000	0.000	0.000	0.000
33	A	53	ALA	0	-0.055	-0.023	34.184	-0.230	-0.230	0.000	0.000	0.000	0.000
34	A	54	LYS	1	0.865	0.932	36.236	-8.004	-8.004	0.000	0.000	0.000	0.000
35	A	55	GLY	0	-0.001	0.007	37.941	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	56	LYN	0	-0.040	0.013	36.117	0.003	0.003	0.000	0.000	0.000	0.000
37	A	57	LEU	0	-0.047	-0.017	33.785	0.183	0.183	0.000	0.000	0.000	0.000
38	A	58	THR	0	-0.047	-0.069	28.480	0.057	0.057	0.000	0.000	0.000	0.000
39	A	59	ALA	0	0.016	0.005	30.170	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	60	ARG	1	0.782	0.859	23.703	-11.932	-11.932	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.749	-0.831	29.381	9.412	9.412	0.000	0.000	0.000	0.000
42	A	62	ARG	1	0.750	0.817	31.403	-8.367	-8.367	0.000	0.000	0.000	0.000
43	A	63	ILE	0	-0.009	-0.003	30.670	-0.177	-0.177	0.000	0.000	0.000	0.000
44	A	64	TYR	0	-0.038	-0.029	25.878	0.104	0.104	0.000	0.000	0.000	0.000
45	A	65	ALA	0	0.016	0.030	32.354	-0.063	-0.063	0.000	0.000	0.000	0.000
46	A	66	LEU	0	-0.022	0.008	35.845	-0.229	-0.229	0.000	0.000	0.000	0.000
47	A	67	LEU	0	-0.037	-0.021	32.753	-0.135	-0.135	0.000	0.000	0.000	0.000
48	A	68	ASP	-1	-0.732	-0.828	36.072	7.962	7.962	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.920	-0.956	32.721	9.047	9.047	0.000	0.000	0.000	0.000
50	A	70	ASP	-1	-0.966	-0.983	28.964	10.295	10.295	0.000	0.000	0.000	0.000
51	A	71	SER	0	-0.080	-0.041	29.890	0.269	0.269	0.000	0.000	0.000	0.000
52	A	72	PHE	0	-0.047	-0.022	27.537	0.104	0.104	0.000	0.000	0.000	0.000
53	A	73	VAL	0	-0.020	-0.009	26.372	0.503	0.503	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.795	-0.868	24.528	11.907	11.907	0.000	0.000	0.000	0.000
55	A	75	LEU	0	-0.043	-0.033	25.352	0.467	0.467	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.828	-0.903	23.963	11.807	11.807	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.079	0.044	21.533	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	78	LEU	0	-0.038	-0.033	16.263	0.245	0.245	0.000	0.000	0.000	0.000
59	A	79	ALA	0	-0.019	0.007	19.871	0.462	0.462	0.000	0.000	0.000	0.000
60	A	80	LYS	1	0.831	0.911	17.628	-15.335	-15.335	0.000	0.000	0.000	0.000
61	A	81	HIS	0	0.020	0.024	23.068	0.051	0.051	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.755	0.826	24.804	-10.405	-10.405	0.000	0.000	0.000	0.000
63	A	83	SER	0	0.033	0.036	26.856	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	84	THR	0	0.023	-0.011	27.019	0.317	0.317	0.000	0.000	0.000	0.000
65	A	85	ASN	0	-0.060	-0.022	29.350	0.000	0.000	0.000	0.000	0.000	0.000
66	A	86	PHE	0	-0.016	-0.022	31.755	0.177	0.177	0.000	0.000	0.000	0.000
67	A	87	ASN	0	-0.017	-0.016	28.366	-0.222	-0.222	0.000	0.000	0.000	0.000
68	A	88	LEU	0	0.010	0.011	28.360	0.305	0.305	0.000	0.000	0.000	0.000
69	A	89	GLY	0	-0.008	-0.012	25.525	0.322	0.322	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.908	-0.933	23.484	11.880	11.880	0.000	0.000	0.000	0.000
71	A	91	LYS	1	0.937	0.977	23.224	-10.496	-10.496	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.887	0.941	20.536	-14.142	-14.142	0.000	0.000	0.000	0.000
73	A	93	PRO	0	0.057	0.019	21.233	0.711	0.711	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.063	-0.013	16.766	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	95	GLY	0	0.035	0.024	21.325	-0.442	-0.442	0.000	0.000	0.000	0.000
76	A	96	ASP	-1	-0.800	-0.901	24.315	10.405	10.405	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.054	0.003	26.355	-0.370	-0.370	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.041	0.001	28.324	-0.361	-0.361	0.000	0.000	0.000	0.000
79	A	99	VAL	0	-0.026	-0.008	27.155	0.483	0.483	0.000	0.000	0.000	0.000
80	A	100	THR	0	0.034	-0.008	28.423	-0.381	-0.381	0.000	0.000	0.000	0.000
81	A	101	GLY	0	-0.012	-0.013	28.659	0.505	0.505	0.000	0.000	0.000	0.000
82	A	102	TYR	0	-0.004	0.001	29.686	-0.190	-0.190	0.000	0.000	0.000	0.000
83	A	103	GLY	0	0.046	0.031	31.511	0.360	0.360	0.000	0.000	0.000	0.000
84	A	104	THR	0	-0.069	-0.066	33.764	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	105	ILE	0	0.011	0.014	37.074	0.111	0.111	0.000	0.000	0.000	0.000
86	A	106	ASP	-1	-0.862	-0.938	39.974	7.037	7.037	0.000	0.000	0.000	0.000
87	A	107	GLY	0	-0.045	-0.017	39.964	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	108	ARG	1	0.792	0.877	40.928	-6.887	-6.887	0.000	0.000	0.000	0.000
89	A	109	ASP	-1	-0.819	-0.898	37.310	8.260	8.260	0.000	0.000	0.000	0.000
90	A	110	VAL	0	0.011	0.008	37.004	-0.222	-0.222	0.000	0.000	0.000	0.000
91	A	111	CYS	0	-0.069	-0.029	35.424	0.391	0.391	0.000	0.000	0.000	0.000
92	A	112	ILE	0	0.037	0.021	32.987	-0.208	-0.208	0.000	0.000	0.000	0.000
93	A	113	PHE	0	-0.020	-0.012	33.205	0.393	0.393	0.000	0.000	0.000	0.000
94	A	114	SER	0	0.002	0.003	32.208	-0.331	-0.331	0.000	0.000	0.000	0.000
95	A	115	GLN	0	-0.053	-0.033	32.026	0.184	0.184	0.000	0.000	0.000	0.000
96	A	116	ASP	-1	-0.743	-0.860	29.735	9.756	9.756	0.000	0.000	0.000	0.000
97	A	117	ALA	0	0.061	0.028	31.625	0.152	0.152	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.093	-0.062	28.826	0.061	0.061	0.000	0.000	0.000	0.000
99	A	119	VAL	0	-0.058	-0.020	26.943	0.211	0.211	0.000	0.000	0.000	0.000
100	A	120	PHE	0	-0.072	-0.043	27.697	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	121	GLY	0	0.075	0.046	31.955	-0.211	-0.211	0.000	0.000	0.000	0.000
102	A	122	GLY	0	0.084	0.050	33.062	-0.262	-0.262	0.000	0.000	0.000	0.000
103	A	123	SER	0	-0.077	-0.023	34.157	-0.062	-0.062	0.000	0.000	0.000	0.000
104	A	124	LEU	0	-0.022	0.006	33.378	0.295	0.295	0.000	0.000	0.000	0.000
105	A	125	GLY	0	0.046	0.008	32.157	-0.176	-0.176	0.000	0.000	0.000	0.000
106	A	126	GLU	-1	-0.848	-0.932	31.135	10.112	10.112	0.000	0.000	0.000	0.000
107	A	127	VAL	0	-0.019	-0.011	25.974	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	128	TYR	0	-0.026	-0.024	29.462	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	129	GLY	0	0.040	0.007	30.808	-0.147	-0.147	0.000	0.000	0.000	0.000
110	A	130	GLU	-1	-0.833	-0.899	29.767	10.578	10.578	0.000	0.000	0.000	0.000
111	A	131	LYS	1	0.781	0.909	25.606	-11.511	-11.511	0.000	0.000	0.000	0.000
112	A	132	ILE	0	0.023	0.021	31.039	-0.064	-0.064	0.000	0.000	0.000	0.000
113	A	133	VAL	0	-0.013	-0.006	34.483	-0.152	-0.152	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.826	0.893	27.768	-11.569	-11.569	0.000	0.000	0.000	0.000
115	A	135	VAL	0	0.010	0.001	32.181	-0.053	-0.053	0.000	0.000	0.000	0.000
116	A	136	GLN	0	0.012	0.004	34.746	-0.066	-0.066	0.000	0.000	0.000	0.000
117	A	137	GLU	-1	-0.817	-0.899	36.752	8.529	8.529	0.000	0.000	0.000	0.000
118	A	138	LEU	0	-0.076	-0.035	32.736	-0.083	-0.083	0.000	0.000	0.000	0.000
119	A	139	ALA	0	0.077	0.042	36.671	-0.093	-0.093	0.000	0.000	0.000	0.000
120	A	140	ILE	0	0.008	0.011	39.360	-0.153	-0.153	0.000	0.000	0.000	0.000
121	A	141	LYS	1	0.862	0.935	35.306	-9.034	-9.034	0.000	0.000	0.000	0.000
122	A	142	THR	0	-0.055	-0.037	36.979	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	143	GLY	0	-0.002	0.016	40.259	-0.096	-0.096	0.000	0.000	0.000	0.000
124	A	144	ARG	1	0.798	0.883	39.518	-7.940	-7.940	0.000	0.000	0.000	0.000
125	A	145	PRO	0	0.058	0.034	41.994	0.021	0.021	0.000	0.000	0.000	0.000
126	A	146	LEU	0	-0.073	-0.028	38.440	0.266	0.266	0.000	0.000	0.000	0.000
127	A	147	ILE	0	0.024	0.009	38.179	-0.187	-0.187	0.000	0.000	0.000	0.000
128	A	148	GLY	0	0.006	-0.011	37.950	0.277	0.277	0.000	0.000	0.000	0.000
129	A	149	ILE	0	0.024	0.013	35.663	-0.177	-0.177	0.000	0.000	0.000	0.000
130	A	150	ASN	0	-0.040	-0.044	36.872	0.144	0.144	0.000	0.000	0.000	0.000
131	A	151	ASP	-1	-0.780	-0.897	36.471	7.867	7.867	0.000	0.000	0.000	0.000
132	A	152	GLY	0	0.012	0.001	36.179	0.296	0.296	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.003	0.014	37.491	-0.244	-0.244	0.000	0.000	0.000	0.000
134	A	154	GLY	0	0.034	0.018	38.575	0.084	0.084	0.000	0.000	0.000	0.000
135	A	155	ALA	0	-0.037	-0.009	37.801	0.219	0.219	0.000	0.000	0.000	0.000
136	A	156	ARG	1	0.725	0.844	28.987	-10.167	-10.167	0.000	0.000	0.000	0.000
137	A	157	ILE	0	0.032	0.013	36.259	0.056	0.056	0.000	0.000	0.000	0.000
138	A	158	GLN	0	0.003	0.002	34.300	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	159	GLU	-1	-0.796	-0.891	30.913	10.059	10.059	0.000	0.000	0.000	0.000
140	A	160	GLY	0	0.009	0.018	34.942	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	161	VAL	0	0.008	-0.018	38.689	0.043	0.043	0.000	0.000	0.000	0.000
142	A	162	VAL	0	0.036	0.027	34.638	-0.114	-0.114	0.000	0.000	0.000	0.000
143	A	163	SER	0	0.054	0.021	36.116	0.091	0.091	0.000	0.000	0.000	0.000
144	A	164	LEU	0	0.014	0.011	37.516	-0.096	-0.096	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.012	0.020	40.227	-0.166	-0.166	0.000	0.000	0.000	0.000
146	A	166	LEU	0	-0.025	-0.012	34.801	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	167	TYR	0	0.009	0.009	38.293	-0.125	-0.125	0.000	0.000	0.000	0.000
148	A	168	SER	0	-0.024	-0.013	41.034	-0.172	-0.172	0.000	0.000	0.000	0.000
149	A	169	ARG	1	0.812	0.887	36.045	-8.822	-8.822	0.000	0.000	0.000	0.000
150	A	170	ILE	0	0.033	0.035	36.862	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	171	PHE	0	0.034	0.014	40.861	-0.106	-0.106	0.000	0.000	0.000	0.000
152	A	172	ARG	1	0.948	0.974	44.145	-7.236	-7.236	0.000	0.000	0.000	0.000
153	A	173	ASN	0	-0.045	-0.037	39.401	-0.255	-0.255	0.000	0.000	0.000	0.000
154	A	174	ASN	0	0.054	0.028	42.426	0.038	0.038	0.000	0.000	0.000	0.000
155	A	175	ILE	0	-0.019	-0.004	44.996	-0.134	-0.134	0.000	0.000	0.000	0.000
156	A	176	LEU	0	-0.087	-0.052	44.899	-0.107	-0.107	0.000	0.000	0.000	0.000
157	A	177	ALA	0	0.041	0.028	44.281	-0.025	-0.025	0.000	0.000	0.000	0.000
158	A	178	SER	0	-0.029	-0.003	46.428	-0.096	-0.096	0.000	0.000	0.000	0.000
159	A	179	GLY	0	0.019	0.015	49.594	-0.087	-0.087	0.000	0.000	0.000	0.000
160	A	180	VAL	0	-0.059	-0.026	47.341	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	181	ILE	0	-0.022	-0.018	42.657	0.020	0.020	0.000	0.000	0.000	0.000
162	A	182	PRO	0	0.036	0.029	45.913	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	183	GLN	0	-0.027	-0.006	44.246	0.384	0.384	0.000	0.000	0.000	0.000
164	A	184	ILE	0	0.048	0.014	43.544	-0.174	-0.174	0.000	0.000	0.000	0.000
165	A	185	SER	0	-0.008	-0.016	42.413	0.280	0.280	0.000	0.000	0.000	0.000
166	A	186	LEU	0	0.031	0.019	40.121	-0.173	-0.173	0.000	0.000	0.000	0.000
167	A	187	ILE	0	-0.040	-0.024	40.995	0.204	0.204	0.000	0.000	0.000	0.000
168	A	188	MET	0	-0.003	-0.003	39.006	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	189	GLY	0	0.071	0.048	39.909	0.060	0.060	0.000	0.000	0.000	0.000
170	A	190	ALA	0	-0.008	0.001	40.482	-0.165	-0.165	0.000	0.000	0.000	0.000
171	A	191	ALA	0	-0.017	0.003	40.980	0.158	0.158	0.000	0.000	0.000	0.000
172	A	192	ALA	0	0.009	0.007	41.662	-0.200	-0.200	0.000	0.000	0.000	0.000
173	A	193	GLY	0	0.008	-0.010	42.121	0.194	0.194	0.000	0.000	0.000	0.000
174	A	194	GLY	0	-0.014	-0.035	44.356	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	195	HIS	0	-0.027	-0.010	39.430	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	196	VAL	0	0.079	0.043	42.644	0.031	0.031	0.000	0.000	0.000	0.000
177	A	197	TYR	0	-0.023	-0.025	45.199	-0.099	-0.099	0.000	0.000	0.000	0.000
178	A	198	SER	0	-0.065	-0.038	42.246	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	199	PRO	0	0.042	0.018	42.893	-0.071	-0.071	0.000	0.000	0.000	0.000
180	A	200	ALA	0	-0.023	0.009	45.655	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.073	-0.028	46.780	-0.129	-0.129	0.000	0.000	0.000	0.000
182	A	202	THR	0	-0.083	-0.025	44.005	0.018	0.018	0.000	0.000	0.000	0.000
183	A	203	ASP	-1	-0.834	-0.943	47.335	6.338	6.338	0.000	0.000	0.000	0.000
184	A	204	PHE	0	0.002	0.002	48.101	-0.159	-0.159	0.000	0.000	0.000	0.000
185	A	205	VAL	0	0.001	0.004	46.756	0.192	0.192	0.000	0.000	0.000	0.000
186	A	206	ILE	0	-0.014	-0.007	45.453	-0.168	-0.168	0.000	0.000	0.000	0.000
187	A	207	MET	0	-0.023	0.021	45.249	0.118	0.118	0.000	0.000	0.000	0.000
188	A	208	VAL	0	0.026	0.027	42.456	-0.095	-0.095	0.000	0.000	0.000	0.000
189	A	209	ASP	-1	-0.776	-0.887	45.803	5.981	5.981	0.000	0.000	0.000	0.000
190	A	210	GLN	0	-0.149	-0.079	47.412	0.081	0.081	0.000	0.000	0.000	0.000
191	A	211	THR	0	-0.067	-0.034	42.106	0.072	0.072	0.000	0.000	0.000	0.000
192	A	212	SER	0	-0.060	-0.033	43.076	0.188	0.188	0.000	0.000	0.000	0.000
193	A	213	GLN	0	-0.044	-0.047	44.531	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	214	MET	0	-0.027	-0.002	44.935	0.209	0.209	0.000	0.000	0.000	0.000
195	A	215	PHE	0	0.031	0.009	45.405	-0.168	-0.168	0.000	0.000	0.000	0.000
196	A	216	ILE	0	-0.007	0.009	46.753	0.153	0.153	0.000	0.000	0.000	0.000
197	A	217	THR	0	-0.011	-0.018	47.433	0.155	0.155	0.000	0.000	0.000	0.000
198	A	218	GLY	0	0.050	0.030	47.762	-0.050	-0.050	0.000	0.000	0.000	0.000
199	A	219	PRO	0	0.054	0.010	48.584	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	220	ASP	-1	-0.907	-0.939	48.063	6.272	6.272	0.000	0.000	0.000	0.000
201	A	221	VAL	0	-0.014	-0.012	48.666	-0.076	-0.076	0.000	0.000	0.000	0.000
202	A	222	ILE	0	0.031	0.027	51.504	-0.091	-0.091	0.000	0.000	0.000	0.000
203	A	223	LYS	1	0.834	0.927	54.102	-5.537	-5.537	0.000	0.000	0.000	0.000
204	A	224	THR	0	-0.115	-0.078	52.943	-0.065	-0.065	0.000	0.000	0.000	0.000
205	A	225	VAL	0	-0.077	-0.034	54.842	-0.053	-0.053	0.000	0.000	0.000	0.000
206	A	226	THR	0	-0.062	-0.073	57.500	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	227	GLY	0	-0.021	0.002	58.924	-0.101	-0.101	0.000	0.000	0.000	0.000
208	A	228	GLU	-1	-0.918	-0.928	58.379	5.231	5.231	0.000	0.000	0.000	0.000
209	A	229	GLU	-1	-0.830	-0.907	57.044	5.477	5.477	0.000	0.000	0.000	0.000
210	A	230	VAL	0	-0.017	-0.007	53.873	-0.053	-0.053	0.000	0.000	0.000	0.000
211	A	231	THR	0	-0.016	-0.043	51.378	0.148	0.148	0.000	0.000	0.000	0.000
212	A	232	MET	0	0.001	-0.023	45.035	0.018	0.018	0.000	0.000	0.000	0.000
213	A	233	GLU	-1	-0.771	-0.866	49.690	6.151	6.151	0.000	0.000	0.000	0.000
214	A	234	GLU	-1	-0.858	-0.896	51.014	5.457	5.457	0.000	0.000	0.000	0.000
215	A	235	LEU	0	-0.049	-0.029	50.551	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	236	GLY	0	0.000	-0.012	50.469	-0.037	-0.037	0.000	0.000	0.000	0.000
217	A	237	GLY	0	0.066	0.037	49.275	0.147	0.147	0.000	0.000	0.000	0.000
218	A	238	ALA	0	-0.004	0.012	49.026	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	239	HIS	0	0.078	0.027	50.760	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	240	THR	0	-0.047	-0.018	53.304	-0.164	-0.164	0.000	0.000	0.000	0.000
221	A	241	HIS	0	0.041	-0.002	50.167	-0.167	-0.167	0.000	0.000	0.000	0.000
222	A	242	MET	0	-0.059	0.027	53.693	-0.060	-0.060	0.000	0.000	0.000	0.000
223	A	243	ALA	0	-0.003	-0.003	55.482	-0.075	-0.075	0.000	0.000	0.000	0.000
224	A	244	LYS	1	0.829	0.912	56.565	-5.555	-5.555	0.000	0.000	0.000	0.000
225	A	245	SER	0	-0.029	-0.026	54.474	-0.069	-0.069	0.000	0.000	0.000	0.000
226	A	246	GLY	0	0.046	0.041	57.108	0.019	0.019	0.000	0.000	0.000	0.000
227	A	247	THR	0	-0.077	-0.044	51.174	0.047	0.047	0.000	0.000	0.000	0.000
228	A	248	ALA	0	-0.016	-0.003	50.999	0.129	0.129	0.000	0.000	0.000	0.000
229	A	249	HIS	0	0.033	0.001	51.101	-0.053	-0.053	0.000	0.000	0.000	0.000
230	A	250	TYR	0	-0.018	-0.031	48.778	-0.156	-0.156	0.000	0.000	0.000	0.000
231	A	251	ALA	0	-0.025	-0.015	50.095	0.084	0.084	0.000	0.000	0.000	0.000
232	A	252	ALA	0	0.025	0.023	46.630	-0.085	-0.085	0.000	0.000	0.000	0.000
233	A	253	SER	0	-0.047	-0.042	48.238	0.060	0.060	0.000	0.000	0.000	0.000
234	A	254	GLY	0	0.033	0.002	45.030	0.005	0.005	0.000	0.000	0.000	0.000
235	A	255	GLU	-1	-0.750	-0.878	38.014	7.998	7.998	0.000	0.000	0.000	0.000
236	A	256	GLN	0	0.033	0.007	37.912	0.014	0.014	0.000	0.000	0.000	0.000
237	A	257	ASP	-1	-0.732	-0.816	42.342	6.294	6.294	0.000	0.000	0.000	0.000
238	A	258	ALA	0	0.038	0.013	43.057	-0.078	-0.078	0.000	0.000	0.000	0.000
239	A	259	PHE	0	-0.013	-0.025	37.599	0.038	0.038	0.000	0.000	0.000	0.000
240	A	260	ASP	-1	-0.808	-0.893	42.356	7.025	7.025	0.000	0.000	0.000	0.000
241	A	261	TYR	0	0.001	-0.009	45.069	-0.042	-0.042	0.000	0.000	0.000	0.000
242	A	262	VAL	0	-0.046	-0.036	42.381	-0.063	-0.063	0.000	0.000	0.000	0.000
243	A	263	ARG	1	0.811	0.896	39.784	-7.449	-7.449	0.000	0.000	0.000	0.000
244	A	264	GLU	-1	-0.750	-0.841	44.841	6.062	6.062	0.000	0.000	0.000	0.000
245	A	265	LEU	0	-0.049	-0.024	47.750	-0.077	-0.077	0.000	0.000	0.000	0.000
246	A	266	LEU	0	-0.040	-0.035	42.914	-0.047	-0.047	0.000	0.000	0.000	0.000
247	A	267	SER	0	-0.030	-0.011	47.120	-0.025	-0.025	0.000	0.000	0.000	0.000
248	A	268	TYR	0	-0.028	-0.032	49.002	-0.132	-0.132	0.000	0.000	0.000	0.000
249	A	269	LEU	0	-0.006	0.011	48.776	-0.089	-0.089	0.000	0.000	0.000	0.000
250	A	270	PRO	0	0.013	0.027	49.046	0.127	0.127	0.000	0.000	0.000	0.000
251	A	271	PRO	0	-0.058	-0.040	44.777	0.077	0.077	0.000	0.000	0.000	0.000
252	A	272	ASN	0	-0.014	-0.018	45.545	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	273	ASN	0	0.024	0.012	48.032	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	274	SER	0	-0.082	-0.028	49.592	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	275	THR	0	-0.047	-0.031	48.986	0.041	0.041	0.000	0.000	0.000	0.000
256	A	276	ASP	-1	-0.893	-0.943	51.622	5.758	5.758	0.000	0.000	0.000	0.000
257	A	277	ALA	0	0.008	0.008	52.323	0.128	0.128	0.000	0.000	0.000	0.000
258	A	278	PRO	0	-0.037	-0.013	49.783	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	279	ARG	1	0.872	0.930	52.493	-5.451	-5.451	0.000	0.000	0.000	0.000
260	A	280	TYR	0	0.009	0.011	51.645	0.115	0.115	0.000	0.000	0.000	0.000
261	A	281	GLN	0	-0.072	-0.049	55.859	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	282	ALA	0	0.011	0.020	58.512	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	283	ALA	0	0.003	0.001	62.088	0.008	0.008	0.000	0.000	0.000	0.000
264	A	284	ALA	0	-0.054	-0.033	65.032	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	285	PRO	0	-0.024	-0.021	68.002	-0.024	-0.024	0.000	0.000	0.000	0.000
266	A	286	THR	0	0.013	0.001	71.498	0.012	0.012	0.000	0.000	0.000	0.000
267	A	287	GLY	0	-0.055	-0.024	73.966	-0.061	-0.061	0.000	0.000	0.000	0.000
268	A	288	PRO	0	-0.022	-0.008	76.555	0.043	0.043	0.000	0.000	0.000	0.000
269	A	289	ILE	0	-0.006	0.015	74.614	0.039	0.039	0.000	0.000	0.000	0.000
270	A	290	GLU	-1	-0.860	-0.948	76.762	4.006	4.006	0.000	0.000	0.000	0.000
271	A	291	GLU	-1	-0.968	-0.983	78.624	3.938	3.938	0.000	0.000	0.000	0.000
272	A	292	ASN	0	-0.085	-0.054	73.253	0.103	0.103	0.000	0.000	0.000	0.000
273	A	293	LEU	0	-0.063	-0.005	73.390	0.066	0.066	0.000	0.000	0.000	0.000
274	A	294	THR	0	-0.006	-0.030	70.280	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	295	ASP	-1	-0.895	-0.969	73.445	4.217	4.217	0.000	0.000	0.000	0.000
276	A	296	GLU	-1	-0.876	-0.940	67.432	4.670	4.670	0.000	0.000	0.000	0.000
277	A	297	ASP	-1	-0.761	-0.828	71.734	4.481	4.481	0.000	0.000	0.000	0.000
278	A	298	LEU	0	-0.009	-0.023	73.413	-0.042	-0.042	0.000	0.000	0.000	0.000
279	A	299	GLU	-1	-0.860	-0.902	72.657	4.307	4.307	0.000	0.000	0.000	0.000
280	A	300	LEU	0	-0.037	-0.012	71.602	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	301	ASP	-1	-0.850	-0.901	75.517	4.018	4.018	0.000	0.000	0.000	0.000
282	A	302	THR	0	-0.052	-0.029	78.645	-0.064	-0.064	0.000	0.000	0.000	0.000
283	A	303	LEU	0	-0.038	0.005	72.477	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	304	ILE	0	-0.060	-0.029	76.192	0.013	0.013	0.000	0.000	0.000	0.000
285	A	305	PRO	0	-0.015	-0.011	78.363	-0.050	-0.050	0.000	0.000	0.000	0.000
286	A	306	ASP	-1	-0.879	-0.934	81.606	3.728	3.728	0.000	0.000	0.000	0.000
287	A	307	SER	0	-0.041	-0.016	83.898	-0.032	-0.032	0.000	0.000	0.000	0.000
288	A	308	PRO	0	0.074	0.026	82.879	0.057	0.057	0.000	0.000	0.000	0.000
289	A	309	ASN	0	-0.057	-0.039	81.763	0.061	0.061	0.000	0.000	0.000	0.000
290	A	310	GLN	0	-0.009	0.016	79.522	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	311	PRO	0	0.010	-0.002	74.939	0.015	0.015	0.000	0.000	0.000	0.000
292	A	312	TYR	0	0.037	-0.010	72.908	-0.034	-0.034	0.000	0.000	0.000	0.000
293	A	313	ASP	-1	-0.749	-0.825	67.312	4.752	4.752	0.000	0.000	0.000	0.000
294	A	314	MET	0	0.002	-0.001	68.440	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	315	HIS	1	0.790	0.841	62.494	-4.915	-4.915	0.000	0.000	0.000	0.000
296	A	316	GLU	-1	-0.852	-0.891	66.592	4.606	4.606	0.000	0.000	0.000	0.000
297	A	317	VAL	0	-0.010	-0.003	69.327	-0.024	-0.024	0.000	0.000	0.000	0.000
298	A	318	ILE	0	-0.041	-0.030	63.465	0.012	0.012	0.000	0.000	0.000	0.000
299	A	319	THR	0	0.008	-0.012	63.609	0.061	0.061	0.000	0.000	0.000	0.000
300	A	320	ARG	1	0.790	0.884	65.264	-4.450	-4.450	0.000	0.000	0.000	0.000
301	A	321	LEU	0	-0.093	-0.052	66.847	-0.057	-0.057	0.000	0.000	0.000	0.000
302	A	322	LEU	0	-0.080	-0.038	60.673	0.033	0.033	0.000	0.000	0.000	0.000
303	A	323	ASP	-1	-0.790	-0.894	60.157	5.103	5.103	0.000	0.000	0.000	0.000
304	A	324	ASP	-1	-0.937	-0.963	57.363	5.491	5.491	0.000	0.000	0.000	0.000
305	A	325	GLU	-1	-0.963	-0.976	55.563	5.559	5.559	0.000	0.000	0.000	0.000
306	A	326	PHE	0	-0.030	-0.029	58.334	-0.019	-0.019	0.000	0.000	0.000	0.000
307	A	327	LEU	0	0.019	0.031	51.229	0.012	0.012	0.000	0.000	0.000	0.000
308	A	328	GLU	-1	-0.842	-0.916	55.584	5.163	5.163	0.000	0.000	0.000	0.000
309	A	329	ILE	0	-0.021	-0.008	52.991	0.124	0.124	0.000	0.000	0.000	0.000
310	A	330	GLN	0	-0.066	-0.071	55.378	-0.187	-0.187	0.000	0.000	0.000	0.000
311	A	331	ALA	0	0.033	0.032	57.093	-0.093	-0.093	0.000	0.000	0.000	0.000
312	A	332	GLY	0	0.010	0.004	57.841	-0.094	-0.094	0.000	0.000	0.000	0.000
313	A	333	TYR	0	-0.031	-0.034	58.614	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	334	ALA	0	-0.023	-0.008	60.510	-0.022	-0.022	0.000	0.000	0.000	0.000
315	A	335	GLN	0	0.015	-0.003	61.925	-0.089	-0.089	0.000	0.000	0.000	0.000
316	A	336	ASN	0	-0.075	-0.039	65.068	0.018	0.018	0.000	0.000	0.000	0.000
317	A	337	ILE	0	-0.050	-0.026	64.157	-0.068	-0.068	0.000	0.000	0.000	0.000
318	A	338	VAL	0	0.005	0.021	62.553	0.064	0.064	0.000	0.000	0.000	0.000
319	A	339	VAL	0	-0.029	-0.022	59.198	-0.053	-0.053	0.000	0.000	0.000	0.000
320	A	340	GLY	0	0.047	0.025	57.601	0.066	0.066	0.000	0.000	0.000	0.000
321	A	341	PHE	0	-0.020	-0.007	53.388	-0.062	-0.062	0.000	0.000	0.000	0.000
322	A	342	GLY	0	0.096	0.045	57.172	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	343	ARG	1	0.824	0.916	52.045	-5.859	-5.859	0.000	0.000	0.000	0.000
324	A	344	ILE	0	0.068	0.036	59.358	-0.084	-0.084	0.000	0.000	0.000	0.000
325	A	345	ASP	-1	-0.873	-0.942	62.329	5.034	5.034	0.000	0.000	0.000	0.000
326	A	346	GLY	0	0.014	0.006	58.676	0.040	0.040	0.000	0.000	0.000	0.000
327	A	347	ARG	1	0.736	0.848	57.396	-4.966	-4.966	0.000	0.000	0.000	0.000
328	A	348	PRO	0	0.039	0.022	54.747	-0.073	-0.073	0.000	0.000	0.000	0.000
329	A	349	VAL	0	-0.034	-0.011	57.387	-0.069	-0.069	0.000	0.000	0.000	0.000
330	A	350	GLY	0	0.039	0.005	58.893	0.081	0.081	0.000	0.000	0.000	0.000
331	A	351	ILE	0	-0.021	-0.003	60.179	-0.104	-0.104	0.000	0.000	0.000	0.000
332	A	352	VAL	0	-0.029	-0.034	62.260	0.059	0.059	0.000	0.000	0.000	0.000
333	A	353	ALA	0	0.034	0.018	64.902	-0.089	-0.089	0.000	0.000	0.000	0.000
334	A	354	ASN	0	0.034	0.013	67.375	0.020	0.020	0.000	0.000	0.000	0.000
335	A	355	GLN	0	0.038	0.006	66.768	-0.083	-0.083	0.000	0.000	0.000	0.000
336	A	356	PRO	0	0.005	-0.002	69.940	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	357	THR	0	-0.034	-0.014	69.873	-0.060	-0.060	0.000	0.000	0.000	0.000
338	A	358	HIS	0	0.020	0.004	67.663	-0.052	-0.052	0.000	0.000	0.000	0.000
339	A	359	PHE	0	-0.013	-0.019	69.220	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	360	ALA	0	0.019	0.012	73.479	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	361	GLY	0	0.040	0.043	71.934	-0.038	-0.038	0.000	0.000	0.000	0.000
342	A	362	CYS	0	-0.114	-0.051	72.469	0.006	0.006	0.000	0.000	0.000	0.000
343	A	363	LEU	0	0.067	0.040	68.875	0.066	0.066	0.000	0.000	0.000	0.000
344	A	364	ASP	-1	-0.719	-0.864	67.753	4.659	4.659	0.000	0.000	0.000	0.000
345	A	365	ILE	0	-0.024	0.005	65.134	0.051	0.051	0.000	0.000	0.000	0.000
346	A	366	ASN	0	-0.034	-0.007	63.615	0.135	0.135	0.000	0.000	0.000	0.000
347	A	367	ALA	0	0.038	0.020	63.341	0.078	0.078	0.000	0.000	0.000	0.000
348	A	368	SER	0	-0.038	-0.042	64.804	0.013	0.013	0.000	0.000	0.000	0.000
349	A	369	GLU	-1	-0.788	-0.855	61.162	5.134	5.134	0.000	0.000	0.000	0.000
350	A	370	LYS	1	0.846	0.944	59.764	-5.100	-5.100	0.000	0.000	0.000	0.000
351	A	371	ALA	0	0.024	0.015	60.102	0.070	0.070	0.000	0.000	0.000	0.000
352	A	372	ALA	0	-0.020	-0.017	61.771	0.044	0.044	0.000	0.000	0.000	0.000
353	A	373	ARG	1	0.837	0.933	51.172	-6.067	-6.067	0.000	0.000	0.000	0.000
354	A	374	PHE	0	0.044	0.051	56.515	0.082	0.082	0.000	0.000	0.000	0.000
355	A	375	VAL	0	0.051	0.026	58.150	0.043	0.043	0.000	0.000	0.000	0.000
356	A	376	ARG	1	0.898	0.930	57.725	-5.471	-5.471	0.000	0.000	0.000	0.000
357	A	377	THR	0	-0.022	-0.019	52.936	0.088	0.088	0.000	0.000	0.000	0.000
358	A	378	CYS	0	-0.020	-0.002	54.945	0.081	0.081	0.000	0.000	0.000	0.000
359	A	379	ASP	-1	-0.810	-0.899	57.024	5.365	5.365	0.000	0.000	0.000	0.000
360	A	380	CYS	0	-0.080	-0.042	53.736	0.038	0.038	0.000	0.000	0.000	0.000
361	A	381	PHE	0	-0.034	-0.020	49.639	0.136	0.136	0.000	0.000	0.000	0.000
362	A	382	ASN	0	-0.046	-0.032	53.771	-0.062	-0.062	0.000	0.000	0.000	0.000
363	A	383	ILE	0	0.014	0.012	53.790	-0.043	-0.043	0.000	0.000	0.000	0.000
364	A	384	PRO	0	-0.031	-0.019	57.857	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	385	ILE	0	-0.006	0.008	61.477	0.023	0.023	0.000	0.000	0.000	0.000
366	A	386	VAL	0	0.009	0.001	63.610	-0.088	-0.088	0.000	0.000	0.000	0.000
367	A	387	MET	0	-0.054	-0.008	65.961	0.005	0.005	0.000	0.000	0.000	0.000
368	A	388	LEU	0	0.022	0.011	67.787	-0.057	-0.057	0.000	0.000	0.000	0.000
369	A	389	VAL	0	-0.029	-0.021	70.540	0.019	0.019	0.000	0.000	0.000	0.000
370	A	390	ASP	-1	-0.716	-0.836	73.394	4.096	4.096	0.000	0.000	0.000	0.000
371	A	391	VAL	0	-0.025	-0.014	73.796	0.021	0.021	0.000	0.000	0.000	0.000
372	A	392	PRO	0	0.000	-0.012	75.834	-0.056	-0.056	0.000	0.000	0.000	0.000
373	A	393	GLY	0	-0.008	-0.010	76.851	-0.059	-0.059	0.000	0.000	0.000	0.000
374	A	394	PHE	0	-0.018	-0.010	71.148	0.058	0.058	0.000	0.000	0.000	0.000
375	A	395	LEU	0	-0.017	-0.009	71.556	-0.066	-0.066	0.000	0.000	0.000	0.000
376	A	396	PRO	0	-0.016	-0.010	74.863	0.012	0.012	0.000	0.000	0.000	0.000
377	A	397	GLY	0	0.035	0.007	76.076	0.004	0.004	0.000	0.000	0.000	0.000
378	A	398	THR	0	-0.020	-0.023	76.018	0.011	0.011	0.000	0.000	0.000	0.000
379	A	399	ASP	-1	-0.826	-0.907	71.764	4.338	4.338	0.000	0.000	0.000	0.000
380	A	400	GLN	0	0.026	0.027	69.290	0.100	0.100	0.000	0.000	0.000	0.000
381	A	401	GLU	-1	-0.847	-0.939	71.718	4.317	4.317	0.000	0.000	0.000	0.000
382	A	402	TYR	0	-0.085	-0.037	72.338	0.025	0.025	0.000	0.000	0.000	0.000
383	A	403	ASN	0	-0.029	-0.014	67.325	0.112	0.112	0.000	0.000	0.000	0.000
384	A	404	GLY	0	-0.018	-0.004	67.714	0.095	0.095	0.000	0.000	0.000	0.000
385	A	405	ILE	0	0.036	0.006	69.522	0.052	0.052	0.000	0.000	0.000	0.000
386	A	406	ILE	0	0.007	0.014	70.949	0.038	0.038	0.000	0.000	0.000	0.000
387	A	407	ARG	1	0.893	0.938	64.301	-4.842	-4.842	0.000	0.000	0.000	0.000
388	A	408	ARG	1	0.769	0.845	63.008	-4.901	-4.901	0.000	0.000	0.000	0.000
389	A	409	GLY	0	0.086	0.034	66.646	0.055	0.055	0.000	0.000	0.000	0.000
390	A	410	ALA	0	-0.025	-0.012	68.921	0.017	0.017	0.000	0.000	0.000	0.000
391	A	411	LYS	1	0.794	0.892	61.580	-5.110	-5.110	0.000	0.000	0.000	0.000
392	A	412	LEU	0	0.054	0.032	65.091	0.058	0.058	0.000	0.000	0.000	0.000
393	A	413	LEU	0	0.006	0.013	66.551	0.007	0.007	0.000	0.000	0.000	0.000
394	A	414	TYR	0	-0.087	-0.074	62.998	-0.010	-0.010	0.000	0.000	0.000	0.000
395	A	415	ALA	0	-0.035	-0.020	62.709	0.030	0.030	0.000	0.000	0.000	0.000
396	A	416	TYR	0	0.074	0.032	64.162	0.041	0.041	0.000	0.000	0.000	0.000
397	A	417	GLY	0	0.002	0.008	66.511	-0.018	-0.018	0.000	0.000	0.000	0.000
398	A	418	GLU	-1	-0.859	-0.900	61.855	5.235	5.235	0.000	0.000	0.000	0.000
399	A	419	ALA	0	-0.027	0.009	62.798	0.035	0.035	0.000	0.000	0.000	0.000
400	A	420	THR	0	-0.061	-0.041	61.662	-0.094	-0.094	0.000	0.000	0.000	0.000
401	A	421	VAL	0	0.033	0.028	59.556	-0.049	-0.049	0.000	0.000	0.000	0.000
402	A	422	PRO	0	-0.008	-0.007	62.349	-0.098	-0.098	0.000	0.000	0.000	0.000
403	A	423	LYS	1	0.814	0.919	64.600	-4.753	-4.753	0.000	0.000	0.000	0.000
404	A	424	ILE	0	0.008	-0.003	67.107	-0.087	-0.087	0.000	0.000	0.000	0.000
405	A	425	THR	0	-0.031	-0.027	68.937	0.076	0.076	0.000	0.000	0.000	0.000
406	A	426	VAL	0	0.005	0.005	71.281	-0.067	-0.067	0.000	0.000	0.000	0.000
407	A	427	ILE	0	-0.014	-0.014	73.562	0.026	0.026	0.000	0.000	0.000	0.000
408	A	428	THR	0	0.034	0.024	73.487	-0.053	-0.053	0.000	0.000	0.000	0.000
409	A	429	ARG	1	0.827	0.897	76.580	-4.126	-4.126	0.000	0.000	0.000	0.000
410	A	430	LYS	1	0.831	0.926	78.613	-3.945	-3.945	0.000	0.000	0.000	0.000
411	A	431	ALA	0	0.050	0.023	77.527	0.071	0.071	0.000	0.000	0.000	0.000
412	A	432	TYR	0	-0.009	0.004	78.916	-0.058	-0.058	0.000	0.000	0.000	0.000
413	A	433	GLY	0	0.030	0.009	79.321	0.047	0.047	0.000	0.000	0.000	0.000
414	A	434	GLY	0	-0.016	-0.022	78.091	0.027	0.027	0.000	0.000	0.000	0.000
415	A	435	ALA	0	0.011	0.008	75.021	0.060	0.060	0.000	0.000	0.000	0.000
416	A	436	TYR	0	0.043	0.021	74.845	0.070	0.070	0.000	0.000	0.000	0.000
417	A	437	CYS	0	-0.050	-0.019	75.643	0.020	0.020	0.000	0.000	0.000	0.000
418	A	438	VAL	0	0.014	-0.005	70.440	0.051	0.051	0.000	0.000	0.000	0.000
419	A	439	MET	0	-0.040	0.002	68.811	0.092	0.092	0.000	0.000	0.000	0.000
420	A	440	GLY	0	0.068	0.017	71.042	-0.025	-0.025	0.000	0.000	0.000	0.000
421	A	441	SER	0	-0.009	-0.006	71.618	-0.033	-0.033	0.000	0.000	0.000	0.000
422	A	442	LYS	1	0.834	0.914	74.088	-4.256	-4.256	0.000	0.000	0.000	0.000
423	A	443	ASP	-1	-0.842	-0.914	75.335	4.112	4.112	0.000	0.000	0.000	0.000
424	A	444	MET	0	-0.093	-0.028	70.992	0.007	0.007	0.000	0.000	0.000	0.000
425	A	445	GLY	0	0.010	-0.001	71.161	0.081	0.081	0.000	0.000	0.000	0.000
426	A	446	CYS	0	-0.050	0.010	70.519	0.068	0.068	0.000	0.000	0.000	0.000
427	A	447	ASP	-1	-0.778	-0.848	68.328	4.674	4.674	0.000	0.000	0.000	0.000
428	A	448	VAL	0	-0.033	-0.032	71.657	-0.085	-0.085	0.000	0.000	0.000	0.000
429	A	449	ASN	0	0.045	0.022	72.826	0.035	0.035	0.000	0.000	0.000	0.000
430	A	450	LEU	0	0.000	0.000	73.351	-0.049	-0.049	0.000	0.000	0.000	0.000
431	A	451	ALA	0	0.002	0.005	76.705	0.021	0.021	0.000	0.000	0.000	0.000
432	A	452	TRP	0	0.070	0.050	73.746	-0.019	-0.019	0.000	0.000	0.000	0.000
433	A	453	PRO	0	0.015	-0.010	80.088	-0.029	-0.029	0.000	0.000	0.000	0.000
434	A	454	THR	0	-0.001	-0.012	80.095	-0.049	-0.049	0.000	0.000	0.000	0.000
435	A	455	ALA	0	-0.072	-0.016	80.487	0.010	0.010	0.000	0.000	0.000	0.000
436	A	456	GLN	0	-0.047	-0.048	81.578	-0.027	-0.027	0.000	0.000	0.000	0.000
437	A	457	ILE	0	-0.024	0.002	80.739	0.043	0.043	0.000	0.000	0.000	0.000
438	A	458	ALA	0	0.035	0.025	83.057	-0.049	-0.049	0.000	0.000	0.000	0.000
439	A	459	VAL	0	-0.006	-0.013	83.645	0.048	0.048	0.000	0.000	0.000	0.000
440	A	460	MET	0	-0.039	-0.017	84.227	0.024	0.024	0.000	0.000	0.000	0.000
441	A	461	GLY	0	0.103	0.064	85.343	-0.022	-0.022	0.000	0.000	0.000	0.000
442	A	462	ALA	0	0.060	0.022	86.719	-0.028	-0.028	0.000	0.000	0.000	0.000
443	A	463	SER	0	-0.050	-0.027	88.152	-0.034	-0.034	0.000	0.000	0.000	0.000
444	A	464	GLY	0	0.040	0.028	88.897	-0.031	-0.031	0.000	0.000	0.000	0.000
445	A	465	ALA	0	0.044	0.025	89.907	-0.034	-0.034	0.000	0.000	0.000	0.000
446	A	466	VAL	0	-0.007	-0.006	91.487	-0.034	-0.034	0.000	0.000	0.000	0.000
447	A	467	GLY	0	-0.052	-0.016	93.709	-0.041	-0.041	0.000	0.000	0.000	0.000
448	A	468	PHE	0	-0.043	-0.032	89.961	-0.021	-0.021	0.000	0.000	0.000	0.000
449	A	469	VAL	0	-0.011	-0.011	93.707	-0.032	-0.032	0.000	0.000	0.000	0.000
450	A	470	TYR	0	0.013	0.011	96.425	-0.034	-0.034	0.000	0.000	0.000	0.000
451	A	471	ARG	1	0.892	0.955	97.409	-3.275	-3.275	0.000	0.000	0.000	0.000
452	A	472	GLN	0	0.007	0.010	99.732	-0.011	-0.011	0.000	0.000	0.000	0.000
453	A	473	GLN	0	-0.017	0.001	102.406	-0.019	-0.019	0.000	0.000	0.000	0.000
454	A	484	ILE	0	0.022	-0.002	102.617	-0.003	-0.003	0.000	0.000	0.000	0.000
455	A	485	ASP	-1	-0.821	-0.925	98.737	3.257	3.257	0.000	0.000	0.000	0.000
456	A	486	LYS	1	0.939	0.964	99.624	-3.079	-3.079	0.000	0.000	0.000	0.000
457	A	487	LEU	0	0.006	0.016	101.585	0.004	0.004	0.000	0.000	0.000	0.000
458	A	488	ARG	1	0.906	0.947	93.290	-3.383	-3.383	0.000	0.000	0.000	0.000
459	A	489	LEU	0	-0.011	-0.008	95.255	0.025	0.025	0.000	0.000	0.000	0.000
460	A	490	ARG	1	0.851	0.910	97.175	-3.133	-3.133	0.000	0.000	0.000	0.000
461	A	491	LEU	0	0.002	-0.001	98.257	0.005	0.005	0.000	0.000	0.000	0.000
462	A	492	GLN	0	-0.007	-0.010	92.730	0.018	0.018	0.000	0.000	0.000	0.000
463	A	493	GLN	0	0.022	0.008	93.973	0.002	0.002	0.000	0.000	0.000	0.000
464	A	494	GLU	-1	-0.759	-0.853	95.138	3.206	3.206	0.000	0.000	0.000	0.000
465	A	495	TYR	0	-0.002	0.000	89.775	0.026	0.026	0.000	0.000	0.000	0.000
466	A	496	GLU	-1	-0.886	-0.964	88.071	3.675	3.675	0.000	0.000	0.000	0.000
467	A	497	ASP	-1	-0.886	-0.936	90.854	3.461	3.461	0.000	0.000	0.000	0.000
468	A	498	THR	0	-0.099	-0.066	92.771	0.001	0.001	0.000	0.000	0.000	0.000
469	A	499	LEU	0	-0.050	-0.034	90.396	0.007	0.007	0.000	0.000	0.000	0.000
470	A	500	VAL	0	-0.093	-0.022	86.055	0.046	0.046	0.000	0.000	0.000	0.000
471	A	501	ASN	0	0.022	0.014	86.490	0.042	0.042	0.000	0.000	0.000	0.000
472	A	502	PRO	0	0.053	0.020	83.293	0.024	0.024	0.000	0.000	0.000	0.000
473	A	503	TYR	0	-0.006	0.003	84.732	0.036	0.036	0.000	0.000	0.000	0.000
474	A	504	VAL	0	0.076	0.039	87.433	0.008	0.008	0.000	0.000	0.000	0.000
475	A	505	ALA	0	0.002	-0.003	82.435	0.010	0.010	0.000	0.000	0.000	0.000
476	A	506	ALA	0	0.010	0.004	83.745	0.029	0.029	0.000	0.000	0.000	0.000
477	A	507	GLU	-1	-0.955	-0.978	84.720	3.577	3.577	0.000	0.000	0.000	0.000
478	A	508	ARG	1	0.855	0.931	85.113	-3.743	-3.743	0.000	0.000	0.000	0.000
479	A	509	GLY	0	0.000	0.008	83.217	0.025	0.025	0.000	0.000	0.000	0.000
480	A	510	TYR	0	-0.140	-0.096	80.092	0.031	0.031	0.000	0.000	0.000	0.000
481	A	511	VAL	0	-0.028	-0.014	79.001	0.061	0.061	0.000	0.000	0.000	0.000
482	A	512	GLY	0	-0.001	0.001	78.668	-0.048	-0.048	0.000	0.000	0.000	0.000
483	A	513	ALA	0	-0.013	-0.013	79.029	-0.031	-0.031	0.000	0.000	0.000	0.000
484	A	514	VAL	0	-0.030	-0.009	79.697	0.041	0.041	0.000	0.000	0.000	0.000
485	A	515	ILE	0	-0.031	-0.013	75.749	-0.036	-0.036	0.000	0.000	0.000	0.000
486	A	516	PRO	0	0.032	0.005	80.130	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	517	PRO	0	0.037	0.018	76.798	0.042	0.042	0.000	0.000	0.000	0.000
488	A	518	SER	0	0.008	0.008	75.204	0.074	0.074	0.000	0.000	0.000	0.000
489	A	519	HIS	0	-0.030	-0.031	74.439	0.018	0.018	0.000	0.000	0.000	0.000
490	A	520	THR	0	-0.019	-0.036	71.306	0.034	0.034	0.000	0.000	0.000	0.000
491	A	521	ARG	1	0.923	0.941	67.201	-4.573	-4.573	0.000	0.000	0.000	0.000
492	A	522	GLY	0	0.034	0.022	69.353	0.061	0.061	0.000	0.000	0.000	0.000
493	A	523	TYR	0	-0.020	-0.013	71.426	0.013	0.013	0.000	0.000	0.000	0.000
494	A	524	ILE	0	0.015	0.013	66.701	0.023	0.023	0.000	0.000	0.000	0.000
495	A	525	GLY	0	0.056	0.034	66.589	0.056	0.056	0.000	0.000	0.000	0.000
496	A	526	THR	0	-0.050	-0.041	67.465	0.042	0.042	0.000	0.000	0.000	0.000
497	A	527	ALA	0	-0.014	-0.008	69.800	0.016	0.016	0.000	0.000	0.000	0.000
498	A	528	LEU	0	0.026	0.003	63.462	0.036	0.036	0.000	0.000	0.000	0.000
499	A	529	ARG	1	0.937	0.974	64.873	-4.727	-4.727	0.000	0.000	0.000	0.000
500	A	530	LEU	0	-0.057	-0.030	66.665	0.020	0.020	0.000	0.000	0.000	0.000
501	A	531	LEU	0	-0.020	-0.014	66.909	0.000	0.000	0.000	0.000	0.000	0.000
502	A	532	GLU	-1	-0.809	-0.872	62.618	5.208	5.208	0.000	0.000	0.000	0.000
503	A	533	ARG	1	0.865	0.913	61.647	-5.009	-5.009	0.000	0.000	0.000	0.000
504	A	534	LYS	1	0.809	0.886	63.667	-4.883	-4.883	0.000	0.000	0.000	0.000
505	A	535	ILE	0	0.024	0.016	60.955	-0.051	-0.051	0.000	0.000	0.000	0.000
506	A	536	ALA	0	-0.037	-0.009	63.487	0.033	0.033	0.000	0.000	0.000	0.000
507	A	537	GLN	0	-0.007	-0.010	64.690	-0.115	-0.115	0.000	0.000	0.000	0.000
508	A	538	LEU	0	0.008	0.007	61.187	0.099	0.099	0.000	0.000	0.000	0.000
509	A	539	PRO	0	0.017	0.018	59.838	-0.096	-0.096	0.000	0.000	0.000	0.000
510	A	540	PRO	0	-0.004	0.008	62.352	0.064	0.064	0.000	0.000	0.000	0.000
511	A	541	LYS	1	0.838	0.906	62.236	-5.142	-5.142	0.000	0.000	0.000	0.000
512	A	542	LYS	1	0.958	0.977	59.059	-5.414	-5.414	0.000	0.000	0.000	0.000
513	A	543	HIS	0	0.009	-0.001	58.220	0.150	0.150	0.000	0.000	0.000	0.000
514	A	544	GLY	0	0.042	0.020	60.203	-0.095	-0.095	0.000	0.000	0.000	0.000
515	A	545	ASN	0	-0.061	-0.032	62.108	0.103	0.103	0.000	0.000	0.000	0.000
516	A	546	VAL	0	0.052	0.044	60.812	-0.090	-0.090	0.000	0.000	0.000	0.000
517	A	547	PRO	0	0.013	0.010	63.488	0.049	0.049	0.000	0.000	0.000	0.000
518	A	548	LEU	0	0.003	0.014	58.701	-0.019	-0.019	0.000	0.000	0.000	0.000

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