FMO DATABASE

FMODB ID: K8943

Calculation Name: 3FBV-D-Xray547

Preferred Name:

Target Type:

Ligand Name: n~2~-1h-benzimidazol-5-yl-n~4~-(3-cyclopropyl-1h-pyrazol-5-yl)pyrimidine-2,4-diamine | phosphothreonine | phosphoserine

Ligand 3-letter code: APJ | TPO | SEP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FBV

Chain ID: D

ChEMBL ID:

UniProt ID: P32361

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	425
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7684483.380567
FMO2-HF: Nuclear repulsion	7512121.752634
FMO2-HF: Total energy	-172361.627933
FMO2-MP2: Total energy	-172861.728288

3D Structure Molmil

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:663:ILE)

Summations of interaction energy for fragment #1(A:663:ILE)

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.
-3.977	-0.40800000000001	0.443	-1.644	-2.368	-0.014

Interaction energy analysis for fragmet #1(A:663:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.821 / q_NPA : 0.892

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	665	ASN	0	0.048	0.021	2.712	-8.496	-5.019	0.444	-1.633	-2.288	-0.014
41	A	703	ARG	1	0.914	0.968	4.011	45.931	46.023	-0.001	-0.011	-0.080	0.000
4	A	666	PHE	0	0.017	0.022	5.410	3.563	3.563	0.000	0.000	0.000	0.000
5	A	667	GLU	-1	-0.865	-0.914	7.877	-29.219	-29.219	0.000	0.000	0.000	0.000
6	A	668	GLN	0	-0.045	-0.013	8.386	-0.803	-0.803	0.000	0.000	0.000	0.000
7	A	669	SER	0	0.002	-0.006	12.648	0.597	0.597	0.000	0.000	0.000	0.000
8	A	670	LEU	0	-0.015	-0.009	12.622	0.072	0.072	0.000	0.000	0.000	0.000
9	A	671	LYS	1	0.888	0.958	17.061	16.500	16.500	0.000	0.000	0.000	0.000
10	A	672	ASN	0	0.023	0.015	19.054	0.868	0.868	0.000	0.000	0.000	0.000
11	A	673	LEU	0	-0.081	-0.036	16.040	0.583	0.583	0.000	0.000	0.000	0.000
12	A	674	VAL	0	-0.020	-0.007	15.404	-0.885	-0.885	0.000	0.000	0.000	0.000
13	A	675	VAL	0	-0.009	-0.010	10.584	0.518	0.518	0.000	0.000	0.000	0.000
14	A	676	SER	0	-0.023	-0.015	10.791	0.187	0.187	0.000	0.000	0.000	0.000
15	A	677	GLU	-1	-0.812	-0.936	6.028	-38.584	-38.584	0.000	0.000	0.000	0.000
16	A	678	LYS	1	0.900	0.967	7.541	17.971	17.971	0.000	0.000	0.000	0.000
17	A	679	ILE	0	0.002	0.004	5.144	0.866	0.866	0.000	0.000	0.000	0.000
18	A	680	LEU	0	-0.073	-0.041	9.539	1.806	1.806	0.000	0.000	0.000	0.000
19	A	681	GLY	0	0.016	0.011	11.563	1.521	1.521	0.000	0.000	0.000	0.000
20	A	682	TYR	0	-0.011	-0.004	5.805	-3.170	-3.170	0.000	0.000	0.000	0.000
21	A	683	GLY	0	0.044	0.019	11.193	2.113	2.113	0.000	0.000	0.000	0.000
22	A	684	SER	0	0.003	0.000	12.103	-1.088	-1.088	0.000	0.000	0.000	0.000
23	A	685	SER	0	-0.020	-0.016	13.124	-0.429	-0.429	0.000	0.000	0.000	0.000
24	A	686	GLY	0	0.041	0.027	8.684	-0.478	-0.478	0.000	0.000	0.000	0.000
25	A	687	THR	0	-0.033	-0.011	8.268	-2.507	-2.507	0.000	0.000	0.000	0.000
26	A	688	VAL	0	-0.067	-0.028	5.899	-0.717	-0.717	0.000	0.000	0.000	0.000
27	A	689	VAL	0	0.009	0.008	9.199	1.015	1.015	0.000	0.000	0.000	0.000
28	A	690	PHE	0	0.049	0.019	5.553	-2.071	-2.071	0.000	0.000	0.000	0.000
29	A	691	GLN	0	0.032	0.009	11.499	2.165	2.165	0.000	0.000	0.000	0.000
30	A	692	GLY	0	0.026	0.023	13.147	-1.530	-1.530	0.000	0.000	0.000	0.000
31	A	693	SER	0	-0.041	-0.016	15.629	0.880	0.880	0.000	0.000	0.000	0.000
32	A	694	PHE	0	0.089	0.031	18.956	-0.316	-0.316	0.000	0.000	0.000	0.000
33	A	695	GLN	0	-0.026	-0.001	21.464	0.225	0.225	0.000	0.000	0.000	0.000
34	A	696	GLY	0	0.013	0.003	23.144	0.511	0.511	0.000	0.000	0.000	0.000
35	A	697	ARG	1	0.905	0.955	23.792	11.471	11.471	0.000	0.000	0.000	0.000
36	A	698	PRO	0	0.013	-0.001	20.444	-0.550	-0.550	0.000	0.000	0.000	0.000
37	A	699	VAL	0	-0.028	-0.004	17.939	0.630	0.630	0.000	0.000	0.000	0.000
38	A	700	ALA	0	0.006	0.014	16.517	-0.914	-0.914	0.000	0.000	0.000	0.000
39	A	701	VAL	0	0.014	-0.007	13.450	0.717	0.717	0.000	0.000	0.000	0.000
40	A	702	LYS	1	0.786	0.886	12.908	15.282	15.282	0.000	0.000	0.000	0.000
42	A	704	MET	0	0.005	-0.002	10.513	-1.025	-1.025	0.000	0.000	0.000	0.000
43	A	705	LEU	0	0.035	0.006	8.566	-1.222	-1.222	0.000	0.000	0.000	0.000
44	A	706	ILE	0	0.030	0.021	11.870	1.451	1.451	0.000	0.000	0.000	0.000
45	A	707	ASP	-1	-0.875	-0.938	13.919	-19.342	-19.342	0.000	0.000	0.000	0.000
46	A	708	PHE	0	-0.065	-0.039	12.818	1.017	1.017	0.000	0.000	0.000	0.000
47	A	709	CYS	0	0.020	0.009	17.255	0.593	0.593	0.000	0.000	0.000	0.000
48	A	710	ASP	-1	-0.850	-0.928	19.421	-13.136	-13.136	0.000	0.000	0.000	0.000
49	A	711	ILE	0	-0.067	-0.030	18.281	0.507	0.507	0.000	0.000	0.000	0.000
50	A	712	ALA	0	0.039	0.014	17.974	0.301	0.301	0.000	0.000	0.000	0.000
51	A	713	LEU	0	0.016	-0.003	20.033	0.486	0.486	0.000	0.000	0.000	0.000
52	A	714	MET	0	-0.048	-0.010	23.410	0.859	0.859	0.000	0.000	0.000	0.000
53	A	715	GLU	-1	-0.769	-0.872	19.262	-15.151	-15.151	0.000	0.000	0.000	0.000
54	A	716	ILE	0	0.016	0.005	20.826	0.317	0.317	0.000	0.000	0.000	0.000
55	A	717	LYS	1	0.930	0.981	24.180	10.828	10.828	0.000	0.000	0.000	0.000
56	A	718	LEU	0	-0.019	-0.025	27.066	0.420	0.420	0.000	0.000	0.000	0.000
57	A	719	LEU	0	0.013	0.028	22.719	0.279	0.279	0.000	0.000	0.000	0.000
58	A	720	THR	0	-0.005	-0.014	27.094	0.297	0.297	0.000	0.000	0.000	0.000
59	A	721	GLU	-1	-0.876	-0.912	29.221	-9.041	-9.041	0.000	0.000	0.000	0.000
60	A	722	SER	0	-0.052	-0.058	29.711	0.243	0.243	0.000	0.000	0.000	0.000
61	A	723	ASP	-1	-0.806	-0.920	27.722	-10.879	-10.879	0.000	0.000	0.000	0.000
62	A	724	ASP	-1	-0.961	-0.961	29.709	-9.022	-9.022	0.000	0.000	0.000	0.000
63	A	725	HIS	0	0.017	0.023	32.683	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	726	PRO	0	0.013	0.002	31.673	-0.330	-0.330	0.000	0.000	0.000	0.000
65	A	727	ASN	0	-0.025	-0.023	30.747	0.102	0.102	0.000	0.000	0.000	0.000
66	A	728	VAL	0	0.002	0.007	27.846	-0.255	-0.255	0.000	0.000	0.000	0.000
67	A	729	ILE	0	-0.059	-0.022	21.953	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	730	ARG	1	0.978	0.999	25.427	10.554	10.554	0.000	0.000	0.000	0.000
69	A	731	TYR	0	-0.015	-0.029	21.744	-0.569	-0.569	0.000	0.000	0.000	0.000
70	A	732	TYR	0	-0.140	-0.092	22.557	0.761	0.761	0.000	0.000	0.000	0.000
71	A	733	CYS	0	0.000	0.005	21.626	0.156	0.156	0.000	0.000	0.000	0.000
72	A	734	SER	0	0.044	0.020	19.422	-0.359	-0.359	0.000	0.000	0.000	0.000
73	A	735	GLU	-1	-0.793	-0.905	17.127	-16.955	-16.955	0.000	0.000	0.000	0.000
74	A	736	THR	0	0.001	-0.006	17.014	-0.874	-0.874	0.000	0.000	0.000	0.000
75	A	737	THR	0	0.008	0.003	13.253	-0.265	-0.265	0.000	0.000	0.000	0.000
76	A	738	ASP	-1	-0.837	-0.925	15.594	-19.854	-19.854	0.000	0.000	0.000	0.000
77	A	739	ARG	1	0.839	0.906	7.829	30.442	30.442	0.000	0.000	0.000	0.000
78	A	740	PHE	0	-0.081	-0.047	5.968	-3.668	-3.668	0.000	0.000	0.000	0.000
79	A	741	LEU	0	0.008	0.019	12.222	1.708	1.708	0.000	0.000	0.000	0.000
80	A	742	TYR	0	0.011	0.010	9.719	-1.446	-1.446	0.000	0.000	0.000	0.000
81	A	743	ILE	0	0.029	0.003	15.087	1.348	1.348	0.000	0.000	0.000	0.000
82	A	744	ALA	0	-0.008	0.008	17.027	-0.683	-0.683	0.000	0.000	0.000	0.000
83	A	745	LEU	0	0.010	-0.001	18.081	0.815	0.815	0.000	0.000	0.000	0.000
84	A	746	GLU	-1	-0.717	-0.824	20.653	-12.096	-12.096	0.000	0.000	0.000	0.000
85	A	747	LEU	0	-0.036	-0.006	17.809	-0.498	-0.498	0.000	0.000	0.000	0.000
86	A	748	CYS	0	-0.064	-0.015	20.377	0.886	0.886	0.000	0.000	0.000	0.000
87	A	749	ASN	0	-0.006	-0.012	19.936	-0.668	-0.668	0.000	0.000	0.000	0.000
88	A	750	LEU	0	-0.013	0.004	20.252	-0.345	-0.345	0.000	0.000	0.000	0.000
89	A	751	ASN	0	0.035	0.019	18.609	0.848	0.848	0.000	0.000	0.000	0.000
90	A	752	LEU	0	0.033	0.007	21.969	0.387	0.387	0.000	0.000	0.000	0.000
91	A	753	GLN	0	-0.014	-0.008	20.177	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	754	ASP	-1	-0.903	-0.949	19.694	-14.644	-14.644	0.000	0.000	0.000	0.000
93	A	755	LEU	0	-0.035	-0.017	22.532	0.315	0.315	0.000	0.000	0.000	0.000
94	A	756	VAL	0	-0.029	-0.005	26.223	0.466	0.466	0.000	0.000	0.000	0.000
95	A	757	GLU	-1	-0.806	-0.867	23.300	-12.077	-12.077	0.000	0.000	0.000	0.000
96	A	758	SER	0	-0.051	-0.026	24.446	-0.591	-0.591	0.000	0.000	0.000	0.000
97	A	759	LYS	1	0.877	0.931	21.401	13.237	13.237	0.000	0.000	0.000	0.000
98	A	760	ASN	0	0.009	0.005	21.361	0.279	0.279	0.000	0.000	0.000	0.000
99	A	761	VAL	0	0.034	0.025	23.443	0.270	0.270	0.000	0.000	0.000	0.000
100	A	762	SER	0	0.055	0.019	26.149	0.300	0.300	0.000	0.000	0.000	0.000
101	A	763	ASP	-1	-0.893	-0.944	28.070	-10.029	-10.029	0.000	0.000	0.000	0.000
102	A	764	GLU	-1	-0.853	-0.957	25.371	-11.135	-11.135	0.000	0.000	0.000	0.000
103	A	765	ASN	0	0.006	0.015	28.814	0.181	0.181	0.000	0.000	0.000	0.000
104	A	766	LEU	0	0.009	0.007	31.180	0.228	0.228	0.000	0.000	0.000	0.000
105	A	767	LYS	1	0.810	0.907	29.949	10.078	10.078	0.000	0.000	0.000	0.000
106	A	768	LEU	0	-0.026	-0.019	28.475	0.203	0.203	0.000	0.000	0.000	0.000
107	A	769	GLN	0	-0.053	-0.012	32.715	0.077	0.077	0.000	0.000	0.000	0.000
108	A	770	LYS	1	0.876	0.937	36.158	7.865	7.865	0.000	0.000	0.000	0.000
109	A	771	GLU	-1	-0.858	-0.920	36.552	-7.629	-7.629	0.000	0.000	0.000	0.000
110	A	772	TYR	0	0.017	0.000	31.175	0.001	0.001	0.000	0.000	0.000	0.000
111	A	773	ASN	0	0.087	0.040	34.974	-0.033	-0.033	0.000	0.000	0.000	0.000
112	A	774	PRO	0	0.033	0.024	35.509	-0.095	-0.095	0.000	0.000	0.000	0.000
113	A	775	ILE	0	0.037	0.012	36.436	-0.153	-0.153	0.000	0.000	0.000	0.000
114	A	776	SER	0	-0.044	-0.036	37.055	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	777	LEU	0	0.011	0.000	30.970	-0.161	-0.161	0.000	0.000	0.000	0.000
116	A	778	LEU	0	-0.010	-0.007	33.901	-0.174	-0.174	0.000	0.000	0.000	0.000
117	A	779	ARG	1	0.901	0.954	35.813	8.058	8.058	0.000	0.000	0.000	0.000
118	A	780	GLN	0	-0.002	-0.008	33.113	-0.249	-0.249	0.000	0.000	0.000	0.000
119	A	781	ILE	0	-0.007	-0.008	30.464	-0.168	-0.168	0.000	0.000	0.000	0.000
120	A	782	ALA	0	0.009	-0.010	32.752	-0.091	-0.091	0.000	0.000	0.000	0.000
121	A	783	SER	0	-0.048	-0.020	35.689	0.112	0.112	0.000	0.000	0.000	0.000
122	A	784	GLY	0	0.045	0.022	32.064	0.036	0.036	0.000	0.000	0.000	0.000
123	A	785	VAL	0	-0.001	-0.008	31.174	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	786	ALA	0	0.015	0.007	33.385	0.088	0.088	0.000	0.000	0.000	0.000
125	A	787	HIS	0	0.023	0.037	33.161	0.036	0.036	0.000	0.000	0.000	0.000
126	A	788	LEU	0	0.032	0.013	30.009	0.077	0.077	0.000	0.000	0.000	0.000
127	A	789	HIS	0	-0.084	-0.064	33.649	0.395	0.395	0.000	0.000	0.000	0.000
128	A	790	SER	0	-0.048	-0.034	36.580	0.268	0.268	0.000	0.000	0.000	0.000
129	A	791	LEU	0	-0.003	0.010	33.816	0.199	0.199	0.000	0.000	0.000	0.000
130	A	792	LYS	1	0.853	0.930	36.283	8.114	8.114	0.000	0.000	0.000	0.000
131	A	793	ILE	0	0.010	0.009	29.987	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	794	ILE	0	-0.032	-0.020	31.691	0.208	0.208	0.000	0.000	0.000	0.000
133	A	795	HIS	0	0.052	0.020	24.269	0.010	0.010	0.000	0.000	0.000	0.000
134	A	796	ARG	1	0.830	0.885	27.032	11.185	11.185	0.000	0.000	0.000	0.000
135	A	797	ASP	-1	-0.827	-0.898	21.462	-13.843	-13.843	0.000	0.000	0.000	0.000
136	A	798	LEU	0	-0.031	0.004	24.526	-0.244	-0.244	0.000	0.000	0.000	0.000
137	A	799	LYS	1	0.919	0.968	19.758	14.945	14.945	0.000	0.000	0.000	0.000
138	A	800	PRO	0	0.007	-0.004	23.823	-0.242	-0.242	0.000	0.000	0.000	0.000
139	A	801	GLN	0	0.010	-0.010	18.813	0.142	0.142	0.000	0.000	0.000	0.000
140	A	802	ASN	0	-0.021	-0.006	20.035	-0.132	-0.132	0.000	0.000	0.000	0.000
141	A	803	ILE	0	-0.008	0.028	21.981	0.176	0.176	0.000	0.000	0.000	0.000
142	A	804	LEU	0	0.012	-0.002	19.694	-0.186	-0.186	0.000	0.000	0.000	0.000
143	A	805	VAL	0	0.020	0.004	23.778	0.676	0.676	0.000	0.000	0.000	0.000
144	A	806	SER	0	0.009	0.006	24.556	-0.345	-0.345	0.000	0.000	0.000	0.000
145	A	807	THR	0	0.023	0.005	26.691	0.333	0.333	0.000	0.000	0.000	0.000
146	A	808	SER	0	-0.036	-0.011	26.526	0.237	0.237	0.000	0.000	0.000	0.000
147	A	809	SER	0	0.065	0.021	29.046	0.077	0.077	0.000	0.000	0.000	0.000
148	A	810	ARG	1	0.785	0.860	26.021	11.511	11.511	0.000	0.000	0.000	0.000
149	A	811	PHE	0	-0.039	-0.025	27.349	0.145	0.145	0.000	0.000	0.000	0.000
150	A	812	THR	0	0.002	0.002	32.710	0.168	0.168	0.000	0.000	0.000	0.000
151	A	813	ALA	0	0.014	0.018	35.264	0.176	0.176	0.000	0.000	0.000	0.000
152	A	814	ASP	-1	-0.851	-0.902	37.699	-7.438	-7.438	0.000	0.000	0.000	0.000
153	A	815	GLN	0	0.005	-0.011	39.478	-0.149	-0.149	0.000	0.000	0.000	0.000
154	A	816	GLN	0	-0.081	-0.046	41.936	0.289	0.289	0.000	0.000	0.000	0.000
155	A	817	THR	0	-0.024	-0.015	39.501	0.085	0.085	0.000	0.000	0.000	0.000
156	A	818	GLY	0	-0.024	0.000	43.000	0.042	0.042	0.000	0.000	0.000	0.000
157	A	819	ALA	0	0.004	0.006	41.370	-0.124	-0.124	0.000	0.000	0.000	0.000
158	A	820	GLU	-1	-0.793	-0.872	36.632	-8.345	-8.345	0.000	0.000	0.000	0.000
159	A	821	ASN	0	0.016	-0.009	34.624	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	822	LEU	0	-0.039	-0.027	30.023	-0.270	-0.270	0.000	0.000	0.000	0.000
161	A	823	ARG	1	0.888	0.963	29.453	9.741	9.741	0.000	0.000	0.000	0.000
162	A	824	ILE	0	-0.006	0.000	28.333	-0.337	-0.337	0.000	0.000	0.000	0.000
163	A	825	LEU	0	-0.021	-0.006	25.047	0.206	0.206	0.000	0.000	0.000	0.000
164	A	826	ILE	0	-0.025	-0.009	25.783	-0.405	-0.405	0.000	0.000	0.000	0.000
165	A	827	SER	0	-0.014	-0.039	21.395	-0.294	-0.294	0.000	0.000	0.000	0.000
166	A	828	ASP	-1	-0.896	-0.953	18.626	-15.922	-15.922	0.000	0.000	0.000	0.000
167	A	829	PHE	0	0.061	0.016	20.945	0.431	0.431	0.000	0.000	0.000	0.000
168	A	830	GLY	0	0.017	0.033	20.232	0.391	0.391	0.000	0.000	0.000	0.000
169	A	831	LEU	0	0.031	0.018	20.560	0.184	0.184	0.000	0.000	0.000	0.000
170	A	832	CYS	0	-0.118	-0.035	23.588	0.681	0.681	0.000	0.000	0.000	0.000
171	A	833	LYS	1	0.878	0.926	26.843	9.573	9.573	0.000	0.000	0.000	0.000
172	A	834	LYS	1	0.845	0.912	29.938	9.259	9.259	0.000	0.000	0.000	0.000
173	A	835	LEU	0	-0.090	-0.032	32.935	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	836	ASP	-1	-0.891	-0.955	35.780	-8.549	-8.549	0.000	0.000	0.000	0.000
175	A	837	SER	0	-0.035	0.004	37.728	0.056	0.056	0.000	0.000	0.000	0.000
176	A	838	GLY	0	0.072	0.004	41.356	0.007	0.007	0.000	0.000	0.000	0.000
177	A	839	GLN	0	-0.025	0.005	40.668	0.092	0.092	0.000	0.000	0.000	0.000
178	A	840	SER	0	0.007	-0.002	40.661	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	841	SER	0	0.000	0.005	38.776	0.050	0.050	0.000	0.000	0.000	0.000
180	A	842	PHE	0	0.031	0.022	31.926	0.034	0.034	0.000	0.000	0.000	0.000
181	A	843	ARG	1	0.986	0.979	36.157	7.738	7.738	0.000	0.000	0.000	0.000
182	A	844	THR	0	-0.008	-0.014	31.715	0.081	0.081	0.000	0.000	0.000	0.000
183	A	845	ASN	0	0.009	0.013	27.638	0.159	0.159	0.000	0.000	0.000	0.000
184	A	846	LEU	0	0.049	0.046	30.633	0.184	0.184	0.000	0.000	0.000	0.000
185	A	847	ASN	0	-0.037	-0.031	25.986	-0.654	-0.654	0.000	0.000	0.000	0.000
186	A	848	ASN	0	0.058	0.044	24.431	0.258	0.258	0.000	0.000	0.000	0.000
187	A	849	PRO	0	0.007	0.002	20.563	-0.251	-0.251	0.000	0.000	0.000	0.000
188	A	850	SER	0	0.095	0.042	23.704	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	851	GLY	0	-0.019	-0.001	21.337	0.167	0.167	0.000	0.000	0.000	0.000
190	A	852	THR	0	-0.035	-0.023	20.891	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	853	SER	0	-0.005	-0.023	23.007	0.421	0.421	0.000	0.000	0.000	0.000
192	A	854	GLY	0	0.000	0.015	26.037	0.452	0.452	0.000	0.000	0.000	0.000
193	A	855	TRP	0	-0.013	-0.033	24.431	0.415	0.415	0.000	0.000	0.000	0.000
194	A	856	ARG	1	0.815	0.920	23.663	12.334	12.334	0.000	0.000	0.000	0.000
195	A	857	ALA	0	0.045	0.019	29.993	0.184	0.184	0.000	0.000	0.000	0.000
196	A	858	PRO	0	0.042	0.024	33.679	-0.146	-0.146	0.000	0.000	0.000	0.000
197	A	859	GLU	-1	-0.821	-0.897	35.967	-8.560	-8.560	0.000	0.000	0.000	0.000
198	A	860	LEU	0	-0.094	-0.058	30.149	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	861	LEU	0	-0.030	0.007	31.325	-0.277	-0.277	0.000	0.000	0.000	0.000
200	A	862	GLU	-1	-0.904	-0.968	33.081	-9.054	-9.054	0.000	0.000	0.000	0.000
201	A	863	GLU	-1	-0.926	-0.947	36.169	-7.599	-7.599	0.000	0.000	0.000	0.000
202	A	864	SER	0	0.064	0.053	38.170	0.054	0.054	0.000	0.000	0.000	0.000
203	A	893	THR	0	-0.047	-0.052	40.556	0.310	0.310	0.000	0.000	0.000	0.000
204	A	894	LYS	1	0.847	0.938	38.234	8.204	8.204	0.000	0.000	0.000	0.000
205	A	895	ARG	1	0.894	0.945	40.174	7.282	7.282	0.000	0.000	0.000	0.000
206	A	896	ARG	1	0.886	0.928	39.992	7.186	7.186	0.000	0.000	0.000	0.000
207	A	897	LEU	0	0.051	0.055	33.872	0.054	0.054	0.000	0.000	0.000	0.000
208	A	898	THR	0	-0.015	-0.045	37.190	0.092	0.092	0.000	0.000	0.000	0.000
209	A	899	ARG	1	0.964	0.975	35.743	7.871	7.871	0.000	0.000	0.000	0.000
210	A	900	SER	0	0.002	0.007	36.192	-0.204	-0.204	0.000	0.000	0.000	0.000
211	A	901	ILE	0	0.063	0.035	31.631	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	902	ASP	-1	-0.756	-0.864	30.891	-10.107	-10.107	0.000	0.000	0.000	0.000
213	A	903	ILE	0	-0.048	-0.015	33.076	-0.108	-0.108	0.000	0.000	0.000	0.000
214	A	904	PHE	0	0.080	0.051	33.070	0.014	0.014	0.000	0.000	0.000	0.000
215	A	905	SER	0	-0.025	-0.017	29.710	-0.109	-0.109	0.000	0.000	0.000	0.000
216	A	906	MET	0	-0.025	-0.003	31.343	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	907	GLY	0	0.029	0.010	32.980	0.040	0.040	0.000	0.000	0.000	0.000
218	A	908	CYS	0	-0.054	-0.023	31.405	0.095	0.095	0.000	0.000	0.000	0.000
219	A	909	VAL	0	-0.015	-0.015	28.305	-0.067	-0.067	0.000	0.000	0.000	0.000
220	A	910	PHE	0	0.027	-0.007	30.959	0.031	0.031	0.000	0.000	0.000	0.000
221	A	911	TYR	0	0.075	0.042	34.400	0.134	0.134	0.000	0.000	0.000	0.000
222	A	912	TYR	0	-0.074	-0.027	25.282	0.019	0.019	0.000	0.000	0.000	0.000
223	A	913	ILE	0	-0.002	-0.010	30.310	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	914	LEU	0	0.004	-0.008	32.707	0.110	0.110	0.000	0.000	0.000	0.000
225	A	915	SER	0	-0.046	-0.034	33.907	0.120	0.120	0.000	0.000	0.000	0.000
226	A	916	LYS	1	0.855	0.931	31.089	9.435	9.435	0.000	0.000	0.000	0.000
227	A	917	GLY	0	0.033	0.015	29.133	-0.092	-0.092	0.000	0.000	0.000	0.000
228	A	918	LYS	1	0.803	0.905	29.518	8.632	8.632	0.000	0.000	0.000	0.000
229	A	919	HIS	0	0.036	0.008	29.254	0.132	0.132	0.000	0.000	0.000	0.000
230	A	920	PRO	0	0.038	0.023	32.192	0.124	0.124	0.000	0.000	0.000	0.000
231	A	921	PHE	0	0.019	0.015	33.514	0.163	0.163	0.000	0.000	0.000	0.000
232	A	922	GLY	0	0.051	0.040	34.058	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	923	ASP	-1	-0.756	-0.879	30.817	-10.016	-10.016	0.000	0.000	0.000	0.000
234	A	924	LYS	1	0.926	0.957	22.461	12.620	12.620	0.000	0.000	0.000	0.000
235	A	925	TYR	0	-0.055	-0.022	26.430	-0.401	-0.401	0.000	0.000	0.000	0.000
236	A	926	SER	0	0.015	-0.008	29.720	0.101	0.101	0.000	0.000	0.000	0.000
237	A	927	ARG	1	0.809	0.924	26.959	10.720	10.720	0.000	0.000	0.000	0.000
238	A	928	GLU	-1	-0.822	-0.929	27.685	-10.840	-10.840	0.000	0.000	0.000	0.000
239	A	929	SER	0	0.004	0.003	31.923	0.305	0.305	0.000	0.000	0.000	0.000
240	A	930	ASN	0	-0.039	-0.037	34.989	0.395	0.395	0.000	0.000	0.000	0.000
241	A	931	ILE	0	-0.018	-0.001	31.562	0.245	0.245	0.000	0.000	0.000	0.000
242	A	932	ILE	0	-0.053	-0.024	34.157	0.213	0.213	0.000	0.000	0.000	0.000
243	A	933	ARG	1	0.929	0.957	37.436	7.919	7.919	0.000	0.000	0.000	0.000
244	A	934	GLY	0	0.003	0.014	39.325	0.205	0.205	0.000	0.000	0.000	0.000
245	A	935	ILE	0	-0.061	-0.021	39.493	0.146	0.146	0.000	0.000	0.000	0.000
246	A	936	PHE	0	0.008	-0.022	38.349	-0.242	-0.242	0.000	0.000	0.000	0.000
247	A	937	SER	0	0.010	0.015	38.713	0.206	0.206	0.000	0.000	0.000	0.000
248	A	938	LEU	0	-0.030	-0.037	38.409	-0.225	-0.225	0.000	0.000	0.000	0.000
249	A	939	ASP	-1	-0.830	-0.919	40.623	-7.352	-7.352	0.000	0.000	0.000	0.000
250	A	940	GLU	-1	-0.898	-0.931	36.780	-8.262	-8.262	0.000	0.000	0.000	0.000
251	A	941	MET	0	-0.035	-0.014	38.037	-0.298	-0.298	0.000	0.000	0.000	0.000
252	A	942	LYS	1	0.909	0.937	35.216	8.468	8.468	0.000	0.000	0.000	0.000
253	A	943	CYS	0	-0.071	-0.017	34.968	0.055	0.055	0.000	0.000	0.000	0.000
254	A	944	LEU	0	-0.024	-0.001	38.063	0.040	0.040	0.000	0.000	0.000	0.000
255	A	945	HIS	0	0.027	0.005	40.656	0.197	0.197	0.000	0.000	0.000	0.000
256	A	946	ASP	-1	-0.880	-0.939	44.849	-6.227	-6.227	0.000	0.000	0.000	0.000
257	A	947	ARG	1	0.979	0.974	46.301	6.423	6.423	0.000	0.000	0.000	0.000
258	A	948	SER	0	0.001	-0.012	48.368	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	949	LEU	0	-0.001	0.007	44.167	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	950	ILE	0	0.018	0.015	43.305	-0.125	-0.125	0.000	0.000	0.000	0.000
261	A	951	ALA	0	0.032	0.041	44.889	-0.092	-0.092	0.000	0.000	0.000	0.000
262	A	952	GLU	-1	-0.810	-0.899	46.497	-6.524	-6.524	0.000	0.000	0.000	0.000
263	A	953	ALA	0	0.015	0.000	41.113	-0.075	-0.075	0.000	0.000	0.000	0.000
264	A	954	THR	0	-0.030	-0.025	42.242	-0.168	-0.168	0.000	0.000	0.000	0.000
265	A	955	ASP	-1	-0.814	-0.881	44.035	-6.675	-6.675	0.000	0.000	0.000	0.000
266	A	956	LEU	0	-0.016	0.001	40.959	-0.091	-0.091	0.000	0.000	0.000	0.000
267	A	957	ILE	0	-0.005	-0.023	37.760	-0.141	-0.141	0.000	0.000	0.000	0.000
268	A	958	SER	0	-0.013	-0.018	40.272	-0.082	-0.082	0.000	0.000	0.000	0.000
269	A	959	GLN	0	-0.050	-0.032	42.622	-0.064	-0.064	0.000	0.000	0.000	0.000
270	A	960	MET	0	-0.083	-0.043	37.269	-0.081	-0.081	0.000	0.000	0.000	0.000
271	A	961	ILE	0	-0.031	-0.014	36.413	-0.229	-0.229	0.000	0.000	0.000	0.000
272	A	962	ASP	-1	-0.833	-0.903	38.948	-7.058	-7.058	0.000	0.000	0.000	0.000
273	A	963	HIS	0	0.036	0.011	40.001	-0.282	-0.282	0.000	0.000	0.000	0.000
274	A	964	ASP	-1	-0.825	-0.915	41.097	-7.101	-7.101	0.000	0.000	0.000	0.000
275	A	965	PRO	0	-0.010	-0.011	39.578	0.027	0.027	0.000	0.000	0.000	0.000
276	A	966	LEU	0	-0.069	-0.047	41.374	-0.041	-0.041	0.000	0.000	0.000	0.000
277	A	967	LYS	1	0.922	0.973	44.562	6.738	6.738	0.000	0.000	0.000	0.000
278	A	968	ARG	1	0.703	0.846	37.370	8.221	8.221	0.000	0.000	0.000	0.000
279	A	969	PRO	0	-0.004	0.008	41.853	0.027	0.027	0.000	0.000	0.000	0.000
280	A	970	THR	0	0.016	-0.015	41.122	-0.232	-0.232	0.000	0.000	0.000	0.000
281	A	971	ALA	0	0.124	0.047	37.758	0.102	0.102	0.000	0.000	0.000	0.000
282	A	972	MET	0	-0.005	-0.001	39.705	0.052	0.052	0.000	0.000	0.000	0.000
283	A	973	LYS	1	0.910	0.951	42.684	6.734	6.734	0.000	0.000	0.000	0.000
284	A	974	VAL	0	0.015	0.016	38.954	0.100	0.100	0.000	0.000	0.000	0.000
285	A	975	LEU	0	-0.008	-0.013	38.895	0.052	0.052	0.000	0.000	0.000	0.000
286	A	976	ARG	1	0.933	0.987	42.492	6.669	6.669	0.000	0.000	0.000	0.000
287	A	977	HIS	0	-0.021	-0.001	44.333	0.109	0.109	0.000	0.000	0.000	0.000
288	A	978	PRO	0	0.044	0.007	46.219	-0.072	-0.072	0.000	0.000	0.000	0.000
289	A	979	LEU	0	0.001	0.006	41.117	0.018	0.018	0.000	0.000	0.000	0.000
290	A	980	PHE	0	-0.047	-0.039	39.317	-0.072	-0.072	0.000	0.000	0.000	0.000
291	A	981	TRP	0	-0.057	-0.022	44.467	0.085	0.085	0.000	0.000	0.000	0.000
292	A	982	PRO	0	0.037	0.020	48.065	-0.026	-0.026	0.000	0.000	0.000	0.000
293	A	983	LYS	1	0.888	0.908	48.794	6.399	6.399	0.000	0.000	0.000	0.000
294	A	984	SER	0	0.054	0.036	51.885	0.079	0.079	0.000	0.000	0.000	0.000
295	A	985	LYS	1	0.919	0.985	50.423	6.327	6.327	0.000	0.000	0.000	0.000
296	A	986	LYS	1	0.800	0.896	47.105	6.664	6.664	0.000	0.000	0.000	0.000
297	A	987	LEU	0	0.007	0.003	53.826	0.072	0.072	0.000	0.000	0.000	0.000
298	A	988	GLU	-1	-0.848	-0.925	57.124	-5.152	-5.152	0.000	0.000	0.000	0.000
299	A	989	PHE	0	-0.005	-0.002	55.876	0.086	0.086	0.000	0.000	0.000	0.000
300	A	990	LEU	0	0.005	0.002	56.793	0.086	0.086	0.000	0.000	0.000	0.000
301	A	991	LEU	0	-0.022	0.003	59.912	0.110	0.110	0.000	0.000	0.000	0.000
302	A	992	LYS	1	0.885	0.937	61.145	5.194	5.194	0.000	0.000	0.000	0.000
303	A	993	VAL	0	0.020	0.006	59.950	0.078	0.078	0.000	0.000	0.000	0.000
304	A	994	SER	0	-0.016	-0.022	63.150	0.112	0.112	0.000	0.000	0.000	0.000
305	A	995	ASP	-1	-0.861	-0.914	65.673	-4.623	-4.623	0.000	0.000	0.000	0.000
306	A	996	ARG	1	0.786	0.875	65.130	4.825	4.825	0.000	0.000	0.000	0.000
307	A	997	LEU	0	-0.008	-0.011	64.836	0.051	0.051	0.000	0.000	0.000	0.000
308	A	998	GLU	-1	-0.793	-0.898	68.669	-4.369	-4.369	0.000	0.000	0.000	0.000
309	A	999	ILE	0	-0.041	-0.006	70.556	0.065	0.065	0.000	0.000	0.000	0.000
310	A	1000	GLU	-1	-0.817	-0.858	69.641	-4.529	-4.529	0.000	0.000	0.000	0.000
311	A	1001	ASN	0	0.005	0.001	73.036	0.011	0.011	0.000	0.000	0.000	0.000
312	A	1002	ARG	1	0.862	0.912	72.340	4.325	4.325	0.000	0.000	0.000	0.000
313	A	1003	ASP	-1	-0.928	-0.952	75.929	-4.029	-4.029	0.000	0.000	0.000	0.000
314	A	1004	PRO	0	0.009	0.008	78.330	0.033	0.033	0.000	0.000	0.000	0.000
315	A	1005	PRO	0	-0.038	-0.018	73.086	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	1006	SER	0	-0.014	-0.038	71.309	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	1007	ALA	0	0.042	0.006	69.232	-0.041	-0.041	0.000	0.000	0.000	0.000
318	A	1008	LEU	0	0.019	0.015	65.037	-0.077	-0.077	0.000	0.000	0.000	0.000
319	A	1009	LEU	0	0.013	0.004	66.731	-0.073	-0.073	0.000	0.000	0.000	0.000
320	A	1010	MET	0	-0.015	-0.001	68.255	-0.018	-0.018	0.000	0.000	0.000	0.000
321	A	1011	LYS	1	0.907	0.962	62.658	4.990	4.990	0.000	0.000	0.000	0.000
322	A	1012	PHE	0	0.031	-0.004	61.710	-0.091	-0.091	0.000	0.000	0.000	0.000
323	A	1013	ASP	-1	-0.839	-0.895	63.803	-4.716	-4.716	0.000	0.000	0.000	0.000
324	A	1014	ALA	0	-0.002	0.006	63.373	-0.017	-0.017	0.000	0.000	0.000	0.000
325	A	1015	GLY	0	0.025	0.019	60.416	-0.073	-0.073	0.000	0.000	0.000	0.000
326	A	1016	SER	0	-0.014	-0.032	60.553	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	1017	ASP	-1	-0.883	-0.947	61.848	-5.069	-5.069	0.000	0.000	0.000	0.000
328	A	1018	PHE	0	-0.056	-0.019	52.623	-0.085	-0.085	0.000	0.000	0.000	0.000
329	A	1019	VAL	0	-0.067	-0.035	57.017	-0.098	-0.098	0.000	0.000	0.000	0.000
330	A	1020	ILE	0	-0.036	0.007	58.622	-0.043	-0.043	0.000	0.000	0.000	0.000
331	A	1021	PRO	0	-0.001	0.000	57.788	-0.036	-0.036	0.000	0.000	0.000	0.000
332	A	1022	SER	0	-0.010	-0.009	60.803	0.029	0.029	0.000	0.000	0.000	0.000
333	A	1023	GLY	0	0.007	0.001	62.962	0.069	0.069	0.000	0.000	0.000	0.000
334	A	1024	ASP	-1	-0.814	-0.914	65.897	-4.543	-4.543	0.000	0.000	0.000	0.000
335	A	1025	TRP	0	0.004	-0.011	64.336	-0.092	-0.092	0.000	0.000	0.000	0.000
336	A	1026	THR	0	0.016	-0.021	65.233	-0.036	-0.036	0.000	0.000	0.000	0.000
337	A	1027	VAL	0	-0.040	-0.022	64.278	-0.013	-0.013	0.000	0.000	0.000	0.000
338	A	1028	LYS	1	0.850	0.945	58.664	5.292	5.292	0.000	0.000	0.000	0.000
339	A	1029	PHE	0	-0.014	-0.003	62.759	-0.086	-0.086	0.000	0.000	0.000	0.000
340	A	1030	ASP	-1	-0.798	-0.893	64.624	-4.869	-4.869	0.000	0.000	0.000	0.000
341	A	1031	LYS	1	0.856	0.896	67.402	4.252	4.252	0.000	0.000	0.000	0.000
342	A	1032	THR	0	0.045	0.027	69.512	0.038	0.038	0.000	0.000	0.000	0.000
343	A	1033	PHE	0	0.058	0.027	65.177	0.055	0.055	0.000	0.000	0.000	0.000
344	A	1034	MET	0	-0.003	0.007	69.387	0.005	0.005	0.000	0.000	0.000	0.000
345	A	1035	ASP	-1	-0.787	-0.879	71.690	-4.184	-4.184	0.000	0.000	0.000	0.000
346	A	1036	ASN	0	-0.083	-0.047	70.975	0.045	0.045	0.000	0.000	0.000	0.000
347	A	1037	LEU	0	-0.028	-0.006	69.563	0.003	0.003	0.000	0.000	0.000	0.000
348	A	1038	GLU	-1	-0.874	-0.955	73.344	-4.235	-4.235	0.000	0.000	0.000	0.000
349	A	1039	ARG	1	0.921	0.972	76.043	4.177	4.177	0.000	0.000	0.000	0.000
350	A	1040	TYR	0	0.005	0.003	74.157	0.031	0.031	0.000	0.000	0.000	0.000
351	A	1041	ARG	1	0.834	0.923	72.371	4.376	4.376	0.000	0.000	0.000	0.000
352	A	1042	LYS	1	0.977	1.008	76.417	4.032	4.032	0.000	0.000	0.000	0.000
353	A	1043	TYR	0	-0.002	-0.010	70.691	-0.050	-0.050	0.000	0.000	0.000	0.000
354	A	1044	HIS	0	-0.042	-0.038	71.791	0.102	0.102	0.000	0.000	0.000	0.000
355	A	1045	SER	0	-0.019	-0.003	69.505	-0.053	-0.053	0.000	0.000	0.000	0.000
356	A	1046	SER	0	0.065	0.039	67.575	-0.061	-0.061	0.000	0.000	0.000	0.000
357	A	1047	LYS	1	0.836	0.915	66.643	4.456	4.456	0.000	0.000	0.000	0.000
358	A	1048	LEU	0	0.037	0.013	60.679	0.003	0.003	0.000	0.000	0.000	0.000
359	A	1049	MET	0	-0.031	-0.010	64.809	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	1050	ASP	-1	-0.764	-0.896	66.924	-4.443	-4.443	0.000	0.000	0.000	0.000
361	A	1051	LEU	0	0.015	0.020	61.806	0.013	0.013	0.000	0.000	0.000	0.000
362	A	1052	LEU	0	0.005	-0.007	61.442	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	1053	ARG	1	0.794	0.914	64.528	4.575	4.575	0.000	0.000	0.000	0.000
364	A	1054	ALA	0	0.005	0.004	66.763	0.024	0.024	0.000	0.000	0.000	0.000
365	A	1055	LEU	0	-0.022	0.002	59.903	0.009	0.009	0.000	0.000	0.000	0.000
366	A	1056	ARG	1	0.879	0.915	64.594	4.594	4.594	0.000	0.000	0.000	0.000
367	A	1057	ASN	0	-0.028	-0.035	66.076	0.004	0.004	0.000	0.000	0.000	0.000
368	A	1058	LYS	1	0.853	0.925	66.129	4.623	4.623	0.000	0.000	0.000	0.000
369	A	1059	TYR	0	0.007	0.013	61.515	0.008	0.008	0.000	0.000	0.000	0.000
370	A	1060	HIS	0	-0.035	-0.028	65.820	0.053	0.053	0.000	0.000	0.000	0.000
371	A	1061	HIS	0	-0.075	-0.036	69.015	0.028	0.028	0.000	0.000	0.000	0.000
372	A	1062	PHE	0	0.006	0.002	63.696	0.019	0.019	0.000	0.000	0.000	0.000
373	A	1063	MET	0	-0.012	-0.019	68.266	-0.036	-0.036	0.000	0.000	0.000	0.000
374	A	1064	ASP	-1	-0.904	-0.930	70.681	-4.272	-4.272	0.000	0.000	0.000	0.000
375	A	1065	LEU	0	-0.098	-0.040	67.849	0.051	0.051	0.000	0.000	0.000	0.000
376	A	1066	PRO	0	-0.022	-0.012	71.571	0.007	0.007	0.000	0.000	0.000	0.000
377	A	1067	GLU	-1	-0.882	-0.951	68.795	-4.588	-4.588	0.000	0.000	0.000	0.000
378	A	1068	ASP	-1	-0.798	-0.897	67.131	-4.645	-4.645	0.000	0.000	0.000	0.000
379	A	1069	ILE	0	-0.071	-0.045	66.195	-0.080	-0.080	0.000	0.000	0.000	0.000
380	A	1070	ALA	0	-0.011	-0.006	65.844	-0.073	-0.073	0.000	0.000	0.000	0.000
381	A	1071	GLU	-1	-0.961	-0.978	62.044	-5.149	-5.149	0.000	0.000	0.000	0.000
382	A	1072	LEU	0	-0.066	-0.028	61.586	-0.104	-0.104	0.000	0.000	0.000	0.000
383	A	1073	MET	0	-0.095	-0.041	61.111	-0.046	-0.046	0.000	0.000	0.000	0.000
384	A	1074	GLY	0	0.037	0.047	60.531	-0.041	-0.041	0.000	0.000	0.000	0.000
385	A	1075	PRO	0	-0.025	-0.021	56.229	-0.064	-0.064	0.000	0.000	0.000	0.000
386	A	1076	VAL	0	0.021	0.019	58.086	-0.072	-0.072	0.000	0.000	0.000	0.000
387	A	1077	PRO	0	-0.025	-0.028	55.976	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	1078	ASP	-1	-0.864	-0.956	52.414	-5.995	-5.995	0.000	0.000	0.000	0.000
389	A	1079	GLY	0	0.040	0.021	54.447	-0.060	-0.060	0.000	0.000	0.000	0.000
390	A	1080	PHE	0	0.043	0.027	56.149	0.024	0.024	0.000	0.000	0.000	0.000
391	A	1081	TYR	0	-0.015	-0.025	51.560	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	1082	ASP	-1	-0.830	-0.898	52.100	-6.109	-6.109	0.000	0.000	0.000	0.000
393	A	1083	TYR	0	-0.010	0.006	54.856	0.003	0.003	0.000	0.000	0.000	0.000
394	A	1084	PHE	0	0.044	0.010	58.168	0.073	0.073	0.000	0.000	0.000	0.000
395	A	1085	THR	0	0.017	-0.003	52.078	0.027	0.027	0.000	0.000	0.000	0.000
396	A	1086	LYS	1	0.920	0.950	52.030	5.887	5.887	0.000	0.000	0.000	0.000
397	A	1087	ARG	1	0.770	0.912	54.322	5.158	5.158	0.000	0.000	0.000	0.000
398	A	1088	PHE	0	-0.033	-0.008	56.860	0.053	0.053	0.000	0.000	0.000	0.000
399	A	1089	PRO	0	0.029	0.025	51.358	-0.019	-0.019	0.000	0.000	0.000	0.000
400	A	1090	ASN	0	-0.003	-0.021	52.577	-0.188	-0.188	0.000	0.000	0.000	0.000
401	A	1091	LEU	0	0.021	0.016	54.237	0.024	0.024	0.000	0.000	0.000	0.000
402	A	1092	LEU	0	-0.025	0.004	51.187	0.039	0.039	0.000	0.000	0.000	0.000
403	A	1093	ILE	0	0.040	0.012	49.454	0.021	0.021	0.000	0.000	0.000	0.000
404	A	1094	GLY	0	0.038	0.022	52.560	0.009	0.009	0.000	0.000	0.000	0.000
405	A	1095	VAL	0	0.000	0.000	55.761	0.057	0.057	0.000	0.000	0.000	0.000
406	A	1096	TYR	0	0.003	0.000	50.243	-0.003	-0.003	0.000	0.000	0.000	0.000
407	A	1097	MET	0	-0.016	-0.010	52.523	-0.024	-0.024	0.000	0.000	0.000	0.000
408	A	1098	ILE	0	-0.007	0.012	54.932	0.037	0.037	0.000	0.000	0.000	0.000
409	A	1099	VAL	0	0.029	0.007	57.669	0.070	0.070	0.000	0.000	0.000	0.000
410	A	1100	LYS	1	0.876	0.938	50.387	6.157	6.157	0.000	0.000	0.000	0.000
411	A	1101	GLU	-1	-0.957	-0.967	56.105	-5.580	-5.580	0.000	0.000	0.000	0.000
412	A	1102	ASN	0	-0.093	-0.068	57.885	0.113	0.113	0.000	0.000	0.000	0.000
413	A	1103	LEU	0	0.005	0.008	60.468	0.074	0.074	0.000	0.000	0.000	0.000
414	A	1104	SER	0	-0.024	0.001	57.100	-0.046	-0.046	0.000	0.000	0.000	0.000
415	A	1105	ASP	-1	-0.896	-0.975	58.265	-5.220	-5.220	0.000	0.000	0.000	0.000
416	A	1106	ASP	-1	-0.804	-0.900	61.137	-4.915	-4.915	0.000	0.000	0.000	0.000
417	A	1107	GLN	0	-0.010	-0.026	61.390	-0.073	-0.073	0.000	0.000	0.000	0.000
418	A	1108	ILE	0	0.008	0.016	61.506	-0.063	-0.063	0.000	0.000	0.000	0.000
419	A	1109	LEU	0	0.009	0.002	59.129	-0.099	-0.099	0.000	0.000	0.000	0.000
420	A	1110	ARG	1	0.874	0.940	56.904	5.374	5.374	0.000	0.000	0.000	0.000
421	A	1111	GLU	-1	-0.893	-0.937	55.397	-5.703	-5.703	0.000	0.000	0.000	0.000
422	A	1112	PHE	0	-0.079	-0.034	54.160	-0.110	-0.110	0.000	0.000	0.000	0.000
423	A	1113	LEU	0	-0.027	-0.019	52.449	-0.159	-0.159	0.000	0.000	0.000	0.000
424	A	1114	TYR	0	-0.175	-0.098	51.247	-0.202	-0.202	0.000	0.000	0.000	0.000
425	A	1115	SER	-1	-0.865	-0.909	49.345	-6.477	-6.477	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:663:ILE)