FMO DATABASE

FMODB ID: YYGG2

Calculation Name: 1NO7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NO7

Chain ID: A

ChEMBL ID:

UniProt ID: P06491

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	545
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11200328.302849
FMO2-HF: Nuclear repulsion	10991997.213824
FMO2-HF: Total energy	-208331.089025
FMO2-MP2: Total energy	-208933.965887

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:484:ALA)

Summations of interaction energy for fragment #1(A:484:ALA)

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.
-0.895	2.068	0.492	-1.43	-2.025	0.003

Interaction energy analysis for fragmet #1(A:484:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.023

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	486	PRO	0	0.025	0.008	3.813	-0.626	1.686	-0.017	-1.156	-1.139	0.005
4	A	487	TYR	0	-0.040	-0.022	5.739	0.528	0.528	0.000	0.000	0.000	0.000
5	A	488	GLY	0	0.011	-0.010	8.374	0.144	0.144	0.000	0.000	0.000	0.000
6	A	489	ALA	0	-0.047	-0.033	6.857	0.140	0.140	0.000	0.000	0.000	0.000
7	A	490	TYR	0	-0.023	-0.057	8.828	0.029	0.029	0.000	0.000	0.000	0.000
8	A	491	VAL	0	-0.028	-0.017	10.951	0.043	0.043	0.000	0.000	0.000	0.000
9	A	492	ALA	0	-0.014	0.014	14.759	0.005	0.005	0.000	0.000	0.000	0.000
10	A	493	ALA	0	0.035	0.014	17.021	0.037	0.037	0.000	0.000	0.000	0.000
11	A	494	PRO	0	-0.086	-0.042	20.723	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	495	ALA	0	0.054	0.028	22.317	0.008	0.008	0.000	0.000	0.000	0.000
13	A	496	GLY	0	0.030	0.023	24.358	0.004	0.004	0.000	0.000	0.000	0.000
14	A	497	PRO	0	0.002	-0.013	28.143	0.004	0.004	0.000	0.000	0.000	0.000
15	A	498	ALA	0	0.088	0.073	27.589	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	499	ALA	0	-0.045	-0.056	27.426	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	500	ASP	-1	-0.942	-0.971	27.278	-0.218	-0.218	0.000	0.000	0.000	0.000
18	A	501	MET	0	-0.002	0.011	22.479	-0.026	-0.026	0.000	0.000	0.000	0.000
19	A	502	GLN	0	0.014	-0.015	20.248	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	503	GLN	0	-0.017	-0.023	21.383	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	504	LEU	0	0.030	0.030	20.889	-0.028	-0.028	0.000	0.000	0.000	0.000
22	A	505	PHE	0	-0.028	-0.007	14.121	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	506	LEU	0	-0.032	-0.019	17.133	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	507	ASN	0	-0.022	-0.025	18.132	0.006	0.006	0.000	0.000	0.000	0.000
25	A	508	ALA	0	-0.021	0.002	15.857	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	509	TRP	0	-0.047	-0.039	9.175	-0.243	-0.243	0.000	0.000	0.000	0.000
27	A	510	GLY	0	0.076	0.041	12.714	-0.038	-0.038	0.000	0.000	0.000	0.000
28	A	511	GLN	0	-0.018	-0.016	10.894	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	512	ARG	1	0.885	0.934	7.880	1.542	1.542	0.000	0.000	0.000	0.000
30	A	513	LEU	0	-0.038	-0.001	7.822	-0.330	-0.330	0.000	0.000	0.000	0.000
31	A	514	ALA	0	0.015	0.011	9.705	0.050	0.050	0.000	0.000	0.000	0.000
32	A	515	HIS	0	-0.023	-0.004	6.179	0.024	0.024	0.000	0.000	0.000	0.000
33	A	516	GLY	0	-0.030	-0.002	4.758	0.139	0.197	-0.001	-0.011	-0.046	0.000
34	A	517	ARG	1	0.912	0.955	4.761	0.190	0.253	-0.001	-0.003	-0.059	0.000
35	A	518	VAL	0	-0.010	-0.015	5.355	-0.168	-0.168	0.000	0.000	0.000	0.000
36	A	519	ARG	0	-0.012	-0.017	6.096	0.187	0.187	0.000	0.000	0.000	0.000
37	A	520	TRP	0	0.022	0.013	6.494	0.018	0.018	0.000	0.000	0.000	0.000
38	A	521	VAL	0	-0.030	0.004	11.104	0.025	0.025	0.000	0.000	0.000	0.000
39	A	522	ALA	0	0.024	0.016	12.980	0.032	0.032	0.000	0.000	0.000	0.000
40	A	540	ALA	0	-0.007	-0.016	9.882	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	541	LEU	0	0.021	0.008	8.042	0.009	0.009	0.000	0.000	0.000	0.000
42	A	542	GLU	-1	-0.809	-0.865	11.953	0.056	0.056	0.000	0.000	0.000	0.000
43	A	543	LEU	0	-0.026	-0.018	14.076	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	544	HIS	0	0.012	-0.004	16.859	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	545	PRO	0	0.078	0.038	18.260	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	546	ALA	0	-0.027	-0.010	19.992	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	547	PHE	0	-0.049	-0.034	16.801	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	548	ASP	-1	-0.770	-0.850	12.997	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	549	PHE	0	0.008	0.012	11.737	-0.041	-0.041	0.000	0.000	0.000	0.000
50	A	550	PHE	0	-0.041	-0.025	7.235	0.091	0.091	0.000	0.000	0.000	0.000
51	A	551	VAL	0	0.015	-0.015	2.722	-0.516	0.014	0.511	-0.260	-0.781	-0.002
52	A	552	GLY	0	-0.037	0.012	5.327	-0.363	-0.363	0.000	0.000	0.000	0.000
53	A	553	VAL	0	-0.038	-0.091	5.728	-0.402	-0.402	0.000	0.000	0.000	0.000
54	A	554	ALA	0	-0.042	-0.062	8.017	0.165	0.165	0.000	0.000	0.000	0.000
55	A	555	ASP	-1	-0.772	-0.772	10.393	-0.280	-0.280	0.000	0.000	0.000	0.000
56	A	556	VAL	0	-0.102	-0.067	11.759	0.044	0.044	0.000	0.000	0.000	0.000
57	A	557	GLU	-1	-0.914	-0.940	14.337	-0.213	-0.213	0.000	0.000	0.000	0.000
58	A	558	LEU	0	-0.054	-0.058	11.784	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	559	PRO	0	-0.009	0.007	15.420	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	560	GLY	0	0.065	0.047	18.282	0.011	0.011	0.000	0.000	0.000	0.000
61	A	561	GLY	0	0.011	0.030	16.210	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	562	ASP	-1	-0.859	-0.933	16.779	-0.423	-0.423	0.000	0.000	0.000	0.000
63	A	563	VAL	0	-0.039	-0.044	12.659	-0.074	-0.074	0.000	0.000	0.000	0.000
64	A	564	PRO	0	-0.026	0.001	8.629	0.032	0.032	0.000	0.000	0.000	0.000
65	A	565	PRO	0	0.031	0.020	10.093	-0.184	-0.184	0.000	0.000	0.000	0.000
66	A	566	ALA	0	-0.061	-0.035	7.602	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	567	GLY	0	0.038	0.016	7.044	0.264	0.264	0.000	0.000	0.000	0.000
68	A	568	PRO	0	-0.013	-0.003	6.773	-0.126	-0.126	0.000	0.000	0.000	0.000
69	A	569	GLY	0	0.007	0.004	4.878	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	570	GLU	-1	-0.866	-0.918	5.939	0.299	0.299	0.000	0.000	0.000	0.000
71	A	571	ILE	0	-0.083	-0.044	6.972	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	572	GLN	0	-0.015	-0.004	9.167	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	573	ALA	0	0.021	-0.014	11.070	0.046	0.046	0.000	0.000	0.000	0.000
74	A	574	THR	0	-0.053	-0.015	13.121	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	575	TRP	0	0.027	-0.009	15.679	0.022	0.022	0.000	0.000	0.000	0.000
76	A	576	ARG	1	0.715	0.823	14.965	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	577	VAL	0	0.011	0.013	19.425	0.009	0.009	0.000	0.000	0.000	0.000
78	A	578	VAL	0	-0.006	0.003	22.728	0.009	0.009	0.000	0.000	0.000	0.000
79	A	579	ASN	0	-0.020	-0.016	23.149	0.007	0.007	0.000	0.000	0.000	0.000
80	A	580	GLY	0	0.031	0.007	23.913	0.008	0.008	0.000	0.000	0.000	0.000
81	A	581	ASN	0	-0.041	-0.022	19.042	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	582	LEU	0	-0.017	0.013	18.761	0.005	0.005	0.000	0.000	0.000	0.000
83	A	583	PRO	0	0.050	0.009	16.470	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	584	LEU	0	0.015	-0.005	18.564	0.005	0.005	0.000	0.000	0.000	0.000
85	A	585	ALA	0	-0.049	-0.002	18.878	0.005	0.005	0.000	0.000	0.000	0.000
86	A	586	LEU	0	0.006	-0.008	19.083	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	587	CYS	0	-0.066	-0.009	22.302	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	588	PRO	0	0.084	0.044	23.895	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	589	ALA	0	0.092	0.039	25.184	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	590	ALA	0	0.026	-0.004	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	591	PHE	0	0.001	0.008	28.126	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	592	ARG	1	0.859	0.926	22.454	0.000	0.000	0.000	0.000	0.000	0.000
93	A	593	ASP	-1	-0.786	-0.859	29.785	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	594	ALA	0	0.003	0.000	31.978	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	595	ARG	1	0.904	0.962	28.834	0.000	0.000	0.000	0.000	0.000	0.000
96	A	596	GLY	0	0.058	0.021	33.526	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	597	LEU	0	-0.053	-0.026	35.087	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	598	GLU	-1	-0.973	-0.989	37.741	0.007	0.007	0.000	0.000	0.000	0.000
99	A	599	LEU	0	-0.014	-0.015	35.105	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	600	GLY	0	-0.044	-0.012	38.874	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	601	VAL	0	-0.028	-0.025	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	602	GLY	0	-0.003	0.007	44.026	0.001	0.001	0.000	0.000	0.000	0.000
103	A	603	ARG	1	0.800	0.908	40.876	0.014	0.014	0.000	0.000	0.000	0.000
104	A	604	HIS	1	0.861	0.916	42.894	0.028	0.028	0.000	0.000	0.000	0.000
105	A	605	ALA	0	-0.002	-0.001	42.972	0.000	0.000	0.000	0.000	0.000	0.000
106	A	606	MET	0	-0.026	0.023	38.421	0.000	0.000	0.000	0.000	0.000	0.000
107	A	607	ALA	0	0.056	0.034	43.929	0.002	0.002	0.000	0.000	0.000	0.000
108	A	608	PRO	0	0.004	-0.016	45.154	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	609	ALA	0	0.002	0.002	45.092	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	610	THR	0	0.017	-0.019	44.816	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	611	ILE	0	0.016	0.029	39.652	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	612	ALA	0	-0.029	-0.008	41.287	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	613	ALA	0	0.002	0.005	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	614	VAL	0	0.015	-0.007	38.418	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	615	ARG	1	0.847	0.894	36.293	0.030	0.030	0.000	0.000	0.000	0.000
116	A	616	GLY	0	0.033	0.023	38.323	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	617	ALA	0	0.018	0.006	39.924	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	618	PHE	0	0.012	-0.024	33.230	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	619	ASP	-1	-0.903	-0.928	34.814	-0.057	-0.057	0.000	0.000	0.000	0.000
120	A	620	ASP	-1	-0.782	-0.859	36.772	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	621	ARG	1	0.860	0.913	33.283	0.057	0.057	0.000	0.000	0.000	0.000
122	A	622	ASN	0	-0.103	-0.064	38.097	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	623	TYR	0	-0.019	-0.006	39.343	0.001	0.001	0.000	0.000	0.000	0.000
124	A	624	PRO	0	0.011	0.013	41.104	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	625	ALA	0	0.037	0.013	40.721	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	626	VAL	0	0.038	0.008	41.708	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	627	PHE	0	0.011	0.011	42.393	0.000	0.000	0.000	0.000	0.000	0.000
128	A	628	TYR	0	0.031	0.029	35.749	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	629	LEU	0	0.035	0.026	40.011	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	630	LEU	0	-0.004	-0.001	41.917	0.000	0.000	0.000	0.000	0.000	0.000
131	A	631	GLN	0	-0.002	-0.026	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	632	ALA	0	-0.055	-0.030	38.947	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	633	ALA	0	0.006	-0.010	40.266	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	634	ILE	0	-0.082	-0.021	43.716	0.002	0.002	0.000	0.000	0.000	0.000
135	A	635	HIS	0	0.059	0.024	40.428	0.000	0.000	0.000	0.000	0.000	0.000
136	A	636	GLY	0	-0.014	-0.011	40.842	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	637	SER	0	0.013	0.007	41.638	0.005	0.005	0.000	0.000	0.000	0.000
138	A	638	GLU	-1	-0.785	-0.852	45.058	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	639	HIS	0	0.018	0.026	47.572	0.000	0.000	0.000	0.000	0.000	0.000
140	A	640	VAL	0	-0.017	-0.020	47.347	0.002	0.002	0.000	0.000	0.000	0.000
141	A	641	PHE	0	0.038	0.009	46.669	0.001	0.001	0.000	0.000	0.000	0.000
142	A	642	CYS	0	-0.064	-0.049	48.738	0.002	0.002	0.000	0.000	0.000	0.000
143	A	643	ALA	0	-0.002	0.017	52.104	0.002	0.002	0.000	0.000	0.000	0.000
144	A	644	LEU	0	-0.034	-0.010	48.617	0.002	0.002	0.000	0.000	0.000	0.000
145	A	645	ALA	0	0.050	0.044	52.027	0.000	0.000	0.000	0.000	0.000	0.000
146	A	646	ARG	1	0.860	0.910	52.995	0.036	0.036	0.000	0.000	0.000	0.000
147	A	647	LEU	0	0.026	-0.001	50.517	0.001	0.001	0.000	0.000	0.000	0.000
148	A	648	VAL	0	0.022	-0.002	48.202	0.000	0.000	0.000	0.000	0.000	0.000
149	A	649	VAL	0	0.033	0.020	50.594	0.000	0.000	0.000	0.000	0.000	0.000
150	A	650	GLN	0	-0.028	-0.015	52.955	0.000	0.000	0.000	0.000	0.000	0.000
151	A	651	CYS	0	-0.012	0.015	48.189	0.000	0.000	0.000	0.000	0.000	0.000
152	A	652	ILE	0	0.001	-0.015	47.723	0.000	0.000	0.000	0.000	0.000	0.000
153	A	653	THR	0	-0.023	-0.010	49.435	0.001	0.001	0.000	0.000	0.000	0.000
154	A	654	SER	0	-0.007	0.006	51.470	0.001	0.001	0.000	0.000	0.000	0.000
155	A	655	TYR	0	0.003	-0.049	42.970	0.001	0.001	0.000	0.000	0.000	0.000
156	A	656	TRP	0	-0.007	-0.003	47.748	0.001	0.001	0.000	0.000	0.000	0.000
157	A	657	ASN	0	-0.089	-0.064	50.005	0.001	0.001	0.000	0.000	0.000	0.000
158	A	658	ASN	0	-0.065	-0.023	49.488	0.003	0.003	0.000	0.000	0.000	0.000
159	A	659	THR	0	-0.039	-0.028	46.335	0.001	0.001	0.000	0.000	0.000	0.000
160	A	660	ARG	1	0.846	0.920	47.501	0.025	0.025	0.000	0.000	0.000	0.000
161	A	661	CYS	0	-0.013	0.010	43.580	0.001	0.001	0.000	0.000	0.000	0.000
162	A	662	ALA	0	-0.011	0.000	43.000	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	663	ALA	0	0.013	0.021	43.037	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	664	PHE	0	0.047	0.024	41.554	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	665	VAL	0	0.053	0.016	38.155	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	666	ASN	0	0.000	0.032	35.459	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	667	ASP	-1	-0.811	-0.901	35.724	-0.084	-0.084	0.000	0.000	0.000	0.000
168	A	668	TYR	0	0.033	0.003	37.257	0.005	0.005	0.000	0.000	0.000	0.000
169	A	669	SER	0	0.047	0.027	39.019	0.004	0.004	0.000	0.000	0.000	0.000
170	A	670	LEU	0	0.015	0.021	41.256	0.004	0.004	0.000	0.000	0.000	0.000
171	A	671	VAL	0	-0.028	-0.009	40.724	0.004	0.004	0.000	0.000	0.000	0.000
172	A	672	SER	0	-0.025	-0.008	42.674	0.003	0.003	0.000	0.000	0.000	0.000
173	A	673	TYR	0	0.014	-0.006	43.776	0.003	0.003	0.000	0.000	0.000	0.000
174	A	674	VAL	0	-0.054	-0.029	46.478	0.003	0.003	0.000	0.000	0.000	0.000
175	A	675	VAL	0	-0.028	-0.003	46.515	0.003	0.003	0.000	0.000	0.000	0.000
176	A	676	THR	0	-0.134	-0.081	48.245	0.002	0.002	0.000	0.000	0.000	0.000
177	A	677	TYR	0	0.017	-0.088	50.266	0.003	0.003	0.000	0.000	0.000	0.000
178	A	678	LEU	0	-0.082	0.064	50.613	0.000	0.000	0.000	0.000	0.000	0.000
179	A	679	GLY	0	0.028	-0.009	54.115	0.001	0.001	0.000	0.000	0.000	0.000
180	A	680	GLY	0	-0.044	-0.018	55.934	0.000	0.000	0.000	0.000	0.000	0.000
181	A	681	ASP	-1	-0.906	-0.959	55.461	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	682	LEU	0	-0.004	-0.002	50.355	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	683	PRO	0	0.007	-0.003	53.890	0.001	0.001	0.000	0.000	0.000	0.000
184	A	684	GLU	-1	-0.804	-0.901	54.397	-0.027	-0.027	0.000	0.000	0.000	0.000
185	A	685	GLU	-1	-0.895	-0.957	53.276	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	686	CYS	0	-0.011	0.001	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	687	MET	0	-0.035	0.004	49.725	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	688	ALA	0	0.007	-0.002	49.884	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	689	VAL	0	-0.006	-0.006	44.859	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	690	TYR	0	0.044	0.025	44.366	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	691	ARG	1	0.920	0.965	45.621	0.028	0.028	0.000	0.000	0.000	0.000
192	A	692	ASP	-1	-0.788	-0.892	45.861	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	693	LEU	0	-0.032	-0.014	39.410	0.000	0.000	0.000	0.000	0.000	0.000
194	A	694	VAL	0	0.029	0.013	41.991	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	695	ALA	0	0.043	0.026	43.354	0.000	0.000	0.000	0.000	0.000	0.000
196	A	696	HIS	0	-0.033	-0.005	38.125	0.003	0.003	0.000	0.000	0.000	0.000
197	A	697	VAL	0	-0.024	-0.019	37.651	0.000	0.000	0.000	0.000	0.000	0.000
198	A	698	GLU	-1	-0.891	-0.947	39.804	-0.035	-0.035	0.000	0.000	0.000	0.000
199	A	699	ALA	0	-0.021	-0.014	41.909	0.001	0.001	0.000	0.000	0.000	0.000
200	A	700	LEU	0	-0.061	-0.044	35.699	0.001	0.001	0.000	0.000	0.000	0.000
201	A	701	ALA	0	0.008	0.000	37.525	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	702	GLN	0	-0.024	-0.013	39.123	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	703	LEU	0	-0.015	-0.006	35.550	0.002	0.002	0.000	0.000	0.000	0.000
204	A	704	VAL	0	0.005	0.001	35.125	0.002	0.002	0.000	0.000	0.000	0.000
205	A	705	ASP	-1	-0.831	-0.887	37.554	-0.030	-0.030	0.000	0.000	0.000	0.000
206	A	706	ASP	-1	-0.796	-0.859	40.827	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	707	PHE	0	-0.056	-0.044	37.361	0.003	0.003	0.000	0.000	0.000	0.000
208	A	708	THR	0	-0.004	-0.012	37.576	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	709	LEU	0	-0.030	-0.008	39.417	0.001	0.001	0.000	0.000	0.000	0.000
210	A	710	THR	0	-0.008	-0.012	42.150	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	711	GLY	0	0.000	-0.003	43.854	0.002	0.002	0.000	0.000	0.000	0.000
212	A	712	PRO	0	-0.024	-0.018	42.738	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	713	GLU	-1	-0.900	-0.939	40.855	-0.036	-0.036	0.000	0.000	0.000	0.000
214	A	714	LEU	0	-0.033	-0.017	35.341	0.000	0.000	0.000	0.000	0.000	0.000
215	A	715	GLY	0	0.022	0.001	36.244	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	716	GLY	0	0.022	0.021	36.820	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	717	GLN	0	-0.034	-0.015	32.842	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	718	ALA	0	0.045	0.027	37.516	0.004	0.004	0.000	0.000	0.000	0.000
219	A	719	GLN	0	0.012	-0.016	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	720	ALA	0	0.038	0.029	35.982	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	721	GLU	-1	-0.827	-0.896	34.113	-0.053	-0.053	0.000	0.000	0.000	0.000
222	A	722	LEU	0	-0.047	-0.033	32.037	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	723	ASN	0	-0.064	-0.060	31.551	0.003	0.003	0.000	0.000	0.000	0.000
224	A	724	HIS	0	0.019	-0.013	31.227	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	725	LEU	0	0.046	0.037	25.350	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	726	MET	0	-0.004	0.017	28.207	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	727	ARG	1	0.827	0.891	31.634	0.036	0.036	0.000	0.000	0.000	0.000
228	A	728	ASP	-1	-0.664	-0.812	29.303	-0.072	-0.072	0.000	0.000	0.000	0.000
229	A	729	PRO	0	-0.016	-0.002	31.203	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	730	ALA	0	0.009	0.012	28.339	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	731	LEU	0	-0.061	-0.021	25.473	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	732	LEU	0	0.031	0.024	27.963	0.010	0.010	0.000	0.000	0.000	0.000
233	A	733	PRO	0	-0.007	-0.025	28.366	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	734	PRO	0	0.018	0.019	26.708	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	735	LEU	0	-0.001	0.015	28.218	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	736	VAL	0	-0.067	-0.040	31.390	0.009	0.009	0.000	0.000	0.000	0.000
237	A	737	TRP	0	0.036	0.021	33.988	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	738	ASP	-1	-0.840	-0.911	37.315	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	739	CYS	0	0.013	-0.002	36.697	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	740	ASP	-1	-0.698	-0.852	37.763	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	741	ALA	0	-0.062	-0.034	33.688	0.000	0.000	0.000	0.000	0.000	0.000
242	A	742	LEU	0	0.000	-0.006	32.275	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	743	MET	0	-0.008	0.033	34.397	0.000	0.000	0.000	0.000	0.000	0.000
244	A	744	ARG	1	0.868	0.909	36.721	0.063	0.063	0.000	0.000	0.000	0.000
245	A	745	ARG	1	0.860	0.952	26.173	0.126	0.126	0.000	0.000	0.000	0.000
246	A	746	ALA	0	-0.032	-0.019	33.447	0.000	0.000	0.000	0.000	0.000	0.000
247	A	747	ALA	0	-0.055	-0.011	34.368	0.002	0.002	0.000	0.000	0.000	0.000
248	A	748	LEU	0	0.014	0.006	32.038	0.004	0.004	0.000	0.000	0.000	0.000
249	A	749	ASP	-1	-0.833	-0.907	34.870	-0.054	-0.054	0.000	0.000	0.000	0.000
250	A	750	ARG	1	0.996	0.976	33.275	0.054	0.054	0.000	0.000	0.000	0.000
251	A	751	HIS	1	0.829	0.915	31.315	0.050	0.050	0.000	0.000	0.000	0.000
252	A	752	ARG	1	0.726	0.854	27.541	0.080	0.080	0.000	0.000	0.000	0.000
253	A	753	ASP	-1	-0.759	-0.869	26.084	-0.136	-0.136	0.000	0.000	0.000	0.000
254	A	754	CYS	0	-0.004	0.008	26.987	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	755	ARG	1	0.850	0.912	24.663	0.146	0.146	0.000	0.000	0.000	0.000
256	A	756	VAL	0	0.009	-0.005	26.067	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	757	SER	0	0.000	0.014	25.262	0.002	0.002	0.000	0.000	0.000	0.000
258	A	758	ALA	0	0.061	0.018	27.147	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	759	GLY	0	-0.022	-0.010	27.651	0.003	0.003	0.000	0.000	0.000	0.000
260	A	760	GLY	0	-0.017	-0.015	26.616	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	761	HIS	0	-0.037	-0.024	27.481	0.004	0.004	0.000	0.000	0.000	0.000
262	A	762	ASP	-1	-0.928	-0.961	30.759	-0.136	-0.136	0.000	0.000	0.000	0.000
263	A	763	PRO	0	-0.049	-0.028	31.207	0.003	0.003	0.000	0.000	0.000	0.000
264	A	764	VAL	0	-0.009	0.011	34.014	0.007	0.007	0.000	0.000	0.000	0.000
265	A	765	TYR	0	0.012	0.003	36.057	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	766	ALA	0	0.096	0.044	40.032	0.001	0.001	0.000	0.000	0.000	0.000
267	A	767	ALA	0	0.014	0.014	42.886	0.000	0.000	0.000	0.000	0.000	0.000
268	A	768	ALA	0	-0.108	-0.054	45.829	0.002	0.002	0.000	0.000	0.000	0.000
269	A	769	CYS	0	-0.027	-0.017	43.602	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	770	ASN	0	-0.041	-0.013	46.579	0.003	0.003	0.000	0.000	0.000	0.000
271	A	771	VAL	0	0.079	0.037	47.816	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	772	ALA	0	-0.088	-0.041	49.503	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	773	THR	0	-0.045	-0.028	45.792	0.000	0.000	0.000	0.000	0.000	0.000
274	A	774	ALA	0	0.020	0.019	44.271	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	775	ASP	-1	-0.842	-0.923	41.365	-0.099	-0.099	0.000	0.000	0.000	0.000
276	A	776	PHE	0	-0.036	-0.043	39.988	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	777	ASN	0	-0.126	-0.046	37.554	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	778	ARG	1	0.837	0.910	37.266	0.100	0.100	0.000	0.000	0.000	0.000
279	A	779	ASN	0	-0.047	-0.055	31.320	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	780	ASP	-1	-0.801	-0.886	34.682	-0.114	-0.114	0.000	0.000	0.000	0.000
281	A	781	GLY	0	-0.006	0.019	33.290	0.001	0.001	0.000	0.000	0.000	0.000
282	A	782	GLN	0	0.016	0.006	33.914	0.006	0.006	0.000	0.000	0.000	0.000
283	A	783	LEU	0	-0.084	-0.058	32.908	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	784	LEU	0	-0.006	0.017	37.217	0.005	0.005	0.000	0.000	0.000	0.000
285	A	785	HIS	0	0.007	-0.023	39.231	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	786	ASN	0	-0.022	-0.006	41.446	0.002	0.002	0.000	0.000	0.000	0.000
287	A	787	THR	0	-0.010	-0.015	41.211	0.000	0.000	0.000	0.000	0.000	0.000
288	A	788	GLN	0	0.035	0.000	44.600	0.000	0.000	0.000	0.000	0.000	0.000
289	A	789	ALA	0	0.042	0.032	47.851	0.000	0.000	0.000	0.000	0.000	0.000
290	A	790	ARG	1	0.951	0.963	50.793	0.040	0.040	0.000	0.000	0.000	0.000
291	A	791	ALA	0	0.034	0.014	51.859	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	792	ALA	0	-0.022	-0.013	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	793	ASP	-1	-0.920	-0.957	51.141	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	794	ALA	0	-0.003	0.014	49.423	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	795	ALA	0	-0.029	-0.032	46.511	0.002	0.002	0.000	0.000	0.000	0.000
296	A	796	ASP	-1	-0.861	-0.929	44.598	-0.075	-0.075	0.000	0.000	0.000	0.000
297	A	797	ASP	-1	-0.882	-0.941	43.310	-0.061	-0.061	0.000	0.000	0.000	0.000
298	A	798	ARG	1	0.885	0.941	43.157	0.051	0.051	0.000	0.000	0.000	0.000
299	A	799	PRO	0	-0.005	0.008	41.272	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	800	HIS	0	-0.040	-0.040	43.097	0.007	0.007	0.000	0.000	0.000	0.000
301	A	801	ARG	1	0.781	0.896	41.862	0.063	0.063	0.000	0.000	0.000	0.000
302	A	802	GLY	0	0.016	-0.021	42.469	0.004	0.004	0.000	0.000	0.000	0.000
303	A	803	ALA	0	-0.046	-0.028	40.298	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	804	ASP	-1	-0.823	-0.918	39.372	-0.047	-0.047	0.000	0.000	0.000	0.000
305	A	805	TRP	0	0.064	0.029	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	806	THR	0	-0.024	-0.015	35.739	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	807	VAL	0	0.047	0.025	35.307	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	808	HIS	0	0.048	0.025	35.282	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	809	HIS	1	0.820	0.919	35.119	0.068	0.068	0.000	0.000	0.000	0.000
310	A	810	LYS	1	0.823	0.930	29.955	0.079	0.079	0.000	0.000	0.000	0.000
311	A	811	ILE	0	-0.013	-0.008	31.660	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	812	TYR	0	-0.019	-0.041	33.216	0.002	0.002	0.000	0.000	0.000	0.000
313	A	813	TYR	0	0.039	-0.005	30.268	0.002	0.002	0.000	0.000	0.000	0.000
314	A	814	TYR	0	0.025	0.005	25.072	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	815	VAL	0	-0.042	-0.001	28.589	0.003	0.003	0.000	0.000	0.000	0.000
316	A	816	MET	0	0.017	0.021	31.162	0.003	0.003	0.000	0.000	0.000	0.000
317	A	817	VAL	0	0.015	0.013	29.868	0.002	0.002	0.000	0.000	0.000	0.000
318	A	818	PRO	0	-0.019	0.012	27.385	0.002	0.002	0.000	0.000	0.000	0.000
319	A	819	ALA	0	-0.004	0.003	29.363	0.004	0.004	0.000	0.000	0.000	0.000
320	A	820	PHE	0	0.011	-0.011	32.134	0.006	0.006	0.000	0.000	0.000	0.000
321	A	821	SER	0	-0.007	-0.033	29.423	0.004	0.004	0.000	0.000	0.000	0.000
322	A	822	ARG	1	0.813	0.882	28.703	0.034	0.034	0.000	0.000	0.000	0.000
323	A	823	GLY	0	-0.006	0.001	25.603	0.000	0.000	0.000	0.000	0.000	0.000
324	A	824	ARG	1	0.795	0.899	26.172	0.047	0.047	0.000	0.000	0.000	0.000
325	A	825	CYS	0	-0.005	0.023	27.269	0.008	0.008	0.000	0.000	0.000	0.000
326	A	826	CYS	0	-0.054	-0.031	25.875	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	827	THR	0	0.009	0.025	26.195	0.006	0.006	0.000	0.000	0.000	0.000
328	A	828	ALA	0	-0.018	-0.007	27.221	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	829	GLY	0	0.081	0.045	29.539	0.009	0.009	0.000	0.000	0.000	0.000
330	A	830	VAL	0	-0.022	-0.021	31.255	0.002	0.002	0.000	0.000	0.000	0.000
331	A	831	ARG	1	0.868	0.934	34.281	0.119	0.119	0.000	0.000	0.000	0.000
332	A	832	PHE	0	0.044	0.000	36.181	0.005	0.005	0.000	0.000	0.000	0.000
333	A	833	ASP	-1	-0.819	-0.893	39.560	-0.098	-0.098	0.000	0.000	0.000	0.000
334	A	834	ARG	1	0.914	0.955	38.809	0.102	0.102	0.000	0.000	0.000	0.000
335	A	835	VAL	0	-0.033	-0.018	39.608	0.004	0.004	0.000	0.000	0.000	0.000
336	A	836	TYR	0	0.065	0.014	42.369	0.004	0.004	0.000	0.000	0.000	0.000
337	A	837	ALA	0	-0.025	-0.009	44.868	0.004	0.004	0.000	0.000	0.000	0.000
338	A	838	THR	0	-0.034	-0.006	44.843	0.002	0.002	0.000	0.000	0.000	0.000
339	A	839	LEU	0	0.006	0.012	45.028	0.003	0.003	0.000	0.000	0.000	0.000
340	A	840	GLN	0	-0.073	-0.021	47.771	0.004	0.004	0.000	0.000	0.000	0.000
341	A	841	ASN	0	-0.051	-0.034	49.965	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	842	MET	0	0.006	0.010	52.017	0.000	0.000	0.000	0.000	0.000	0.000
343	A	843	VAL	0	-0.021	-0.022	54.226	0.000	0.000	0.000	0.000	0.000	0.000
344	A	844	VAL	0	0.008	0.002	57.613	0.001	0.001	0.000	0.000	0.000	0.000
345	A	845	PRO	0	-0.051	-0.002	60.220	0.000	0.000	0.000	0.000	0.000	0.000
346	A	846	GLU	-1	-0.914	-0.963	63.648	-0.033	-0.033	0.000	0.000	0.000	0.000
347	A	847	ILE	0	-0.023	0.001	66.602	0.001	0.001	0.000	0.000	0.000	0.000
348	A	848	ALA	0	0.018	0.002	68.038	0.001	0.001	0.000	0.000	0.000	0.000
349	A	849	PRO	0	0.012	0.004	71.288	0.001	0.001	0.000	0.000	0.000	0.000
350	A	850	GLY	0	-0.063	-0.025	74.089	0.001	0.001	0.000	0.000	0.000	0.000
351	A	851	GLU	-1	-0.938	-0.969	71.741	-0.024	-0.024	0.000	0.000	0.000	0.000
352	A	852	GLU	-1	-0.976	-0.981	70.159	-0.025	-0.025	0.000	0.000	0.000	0.000
353	A	853	CYS	0	-0.065	-0.046	64.133	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	854	PRO	0	0.022	0.021	63.792	0.000	0.000	0.000	0.000	0.000	0.000
355	A	855	SER	0	-0.012	-0.006	63.538	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	856	ASP	-1	-0.832	-0.923	62.329	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	857	PRO	0	-0.030	-0.014	58.524	0.000	0.000	0.000	0.000	0.000	0.000
358	A	858	VAL	0	-0.049	-0.032	60.043	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	859	THR	0	-0.080	-0.056	62.240	0.001	0.001	0.000	0.000	0.000	0.000
360	A	860	ASP	-1	-0.770	-0.893	65.631	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	861	PRO	0	-0.042	-0.017	64.653	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	862	ALA	0	-0.003	0.001	64.888	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	863	HIS	0	0.038	0.026	58.624	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	864	PRO	0	0.024	0.004	57.461	0.000	0.000	0.000	0.000	0.000	0.000
365	A	865	LEU	0	-0.031	-0.015	53.919	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	866	HIS	0	0.048	0.052	57.482	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	867	PRO	0	-0.016	-0.032	57.758	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	868	ALA	0	-0.054	-0.012	58.672	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	869	ASN	0	-0.040	-0.031	59.469	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	870	LEU	0	-0.060	-0.018	54.077	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	871	VAL	0	-0.016	0.006	53.879	0.000	0.000	0.000	0.000	0.000	0.000
372	A	872	ALA	0	0.007	-0.009	50.388	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	873	ASN	0	-0.059	-0.042	46.628	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	874	THR	0	0.046	0.053	48.738	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	875	VAL	0	0.013	0.020	48.674	0.001	0.001	0.000	0.000	0.000	0.000
376	A	876	ASN	0	0.002	-0.026	49.900	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	877	ALA	0	-0.009	-0.002	49.416	0.001	0.001	0.000	0.000	0.000	0.000
378	A	878	MET	0	0.026	0.014	44.519	0.000	0.000	0.000	0.000	0.000	0.000
379	A	879	PHE	0	0.031	-0.002	47.880	0.000	0.000	0.000	0.000	0.000	0.000
380	A	880	HIS	0	0.057	0.046	49.987	0.002	0.002	0.000	0.000	0.000	0.000
381	A	881	ASN	0	-0.042	-0.024	46.295	0.000	0.000	0.000	0.000	0.000	0.000
382	A	882	GLY	0	-0.044	-0.027	46.382	0.000	0.000	0.000	0.000	0.000	0.000
383	A	883	ARG	1	0.884	0.941	47.263	0.042	0.042	0.000	0.000	0.000	0.000
384	A	884	VAL	0	-0.003	0.014	48.109	0.001	0.001	0.000	0.000	0.000	0.000
385	A	885	VAL	0	-0.020	-0.019	51.125	0.000	0.000	0.000	0.000	0.000	0.000
386	A	886	VAL	0	-0.007	-0.002	52.071	0.000	0.000	0.000	0.000	0.000	0.000
387	A	887	ASP	-1	-0.768	-0.852	55.301	-0.036	-0.036	0.000	0.000	0.000	0.000
388	A	888	GLY	0	0.086	0.021	57.553	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	889	PRO	0	0.026	0.005	58.527	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	890	ALA	0	0.000	0.006	55.366	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	891	MET	0	0.000	0.018	53.516	-0.002	-0.002	0.000	0.000	0.000	0.000
392	A	892	LEU	0	0.052	0.008	54.427	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	893	THR	0	-0.045	-0.024	54.169	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	894	LEU	0	-0.018	-0.009	49.340	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	895	GLN	0	-0.030	-0.019	52.089	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	896	VAL	0	-0.042	-0.030	51.302	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	897	LEU	0	0.012	0.010	47.238	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	898	ALA	0	0.015	0.014	48.842	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	899	HIS	0	-0.059	-0.046	50.863	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	900	ASN	0	-0.047	-0.032	47.232	-0.003	-0.003	0.000	0.000	0.000	0.000
401	A	901	MET	0	-0.010	0.011	44.874	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	902	ALA	0	0.045	0.017	39.892	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	903	GLU	-1	-0.735	-0.863	39.645	-0.092	-0.092	0.000	0.000	0.000	0.000
404	A	904	ARG	0	0.064	0.033	33.056	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	905	THR	0	-0.022	0.014	31.303	0.002	0.002	0.000	0.000	0.000	0.000
406	A	906	THR	0	-0.034	-0.039	30.356	-0.008	-0.008	0.000	0.000	0.000	0.000
407	A	907	ALA	0	0.005	0.011	25.548	0.003	0.003	0.000	0.000	0.000	0.000
408	A	908	LEU	0	0.011	-0.009	26.990	0.001	0.001	0.000	0.000	0.000	0.000
409	A	909	LEU	0	-0.017	0.018	20.186	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	910	CYS	0	-0.057	-0.021	24.186	0.014	0.014	0.000	0.000	0.000	0.000
411	A	911	SER	0	0.065	0.017	22.257	-0.012	-0.012	0.000	0.000	0.000	0.000
412	A	912	ALA	0	-0.005	-0.005	23.271	0.013	0.013	0.000	0.000	0.000	0.000
413	A	913	ALA	0	0.008	0.024	23.217	-0.009	-0.009	0.000	0.000	0.000	0.000
414	A	914	PRO	0	0.004	-0.025	22.653	0.004	0.004	0.000	0.000	0.000	0.000
415	A	915	ASP	-1	-0.769	-0.852	25.369	-0.053	-0.053	0.000	0.000	0.000	0.000
416	A	916	ALA	0	-0.065	-0.017	29.063	0.003	0.003	0.000	0.000	0.000	0.000
417	A	917	GLY	0	-0.040	-0.047	26.471	0.008	0.008	0.000	0.000	0.000	0.000
418	A	918	ALA	0	0.026	0.010	27.238	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	919	ASN	0	-0.040	-0.028	28.765	0.002	0.002	0.000	0.000	0.000	0.000
420	A	920	THR	0	-0.071	-0.022	22.766	0.011	0.011	0.000	0.000	0.000	0.000
421	A	921	ALA	0	0.055	-0.019	24.390	-0.010	-0.010	0.000	0.000	0.000	0.000
422	A	922	SER	0	0.013	0.063	20.816	0.015	0.015	0.000	0.000	0.000	0.000
423	A	923	THR	0	-0.033	-0.021	22.610	-0.009	-0.009	0.000	0.000	0.000	0.000
424	A	924	THR	0	0.002	-0.029	23.679	0.002	0.002	0.000	0.000	0.000	0.000
425	A	925	ASN	0	-0.070	-0.012	18.845	0.005	0.005	0.000	0.000	0.000	0.000
426	A	926	MET	0	0.095	0.052	13.521	0.007	0.007	0.000	0.000	0.000	0.000
427	A	927	ARG	1	0.765	0.877	17.888	0.180	0.180	0.000	0.000	0.000	0.000
428	A	928	ILE	0	-0.011	-0.003	18.447	-0.023	-0.023	0.000	0.000	0.000	0.000
429	A	929	PHE	0	-0.008	-0.016	17.172	0.000	0.000	0.000	0.000	0.000	0.000
430	A	930	ASP	-1	-0.789	-0.875	19.750	-0.159	-0.159	0.000	0.000	0.000	0.000
431	A	931	GLY	0	0.075	0.049	22.036	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	932	ALA	0	-0.033	-0.032	23.211	0.016	0.016	0.000	0.000	0.000	0.000
433	A	933	LEU	0	-0.048	-0.021	26.495	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	934	HIS	0	-0.040	-0.006	29.222	0.009	0.009	0.000	0.000	0.000	0.000
435	A	935	ALA	0	0.049	0.032	32.664	0.005	0.005	0.000	0.000	0.000	0.000
436	A	936	GLY	0	0.016	0.001	31.779	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	937	ILE	0	-0.015	-0.012	32.538	0.008	0.008	0.000	0.000	0.000	0.000
438	A	938	LEU	0	-0.010	-0.024	29.502	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	939	LEU	0	-0.006	0.003	30.870	0.009	0.009	0.000	0.000	0.000	0.000
440	A	940	MET	0	-0.006	0.008	31.039	-0.004	-0.004	0.000	0.000	0.000	0.000
441	A	941	ALA	0	0.117	0.085	31.925	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	942	PRO	0	-0.094	-0.047	30.422	-0.005	-0.005	0.000	0.000	0.000	0.000
443	A	943	GLN	0	0.000	-0.016	32.537	0.006	0.006	0.000	0.000	0.000	0.000
444	A	944	HIS	0	-0.039	-0.017	34.253	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	945	LEU	0	0.019	-0.014	31.329	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	946	ASP	-1	-0.882	-0.927	33.952	-0.084	-0.084	0.000	0.000	0.000	0.000
447	A	947	HIS	0	-0.016	-0.004	36.291	0.004	0.004	0.000	0.000	0.000	0.000
448	A	948	THR	0	0.048	0.014	36.858	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	949	ILE	0	-0.054	-0.029	35.017	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	950	GLN	0	0.000	0.011	30.422	-0.013	-0.013	0.000	0.000	0.000	0.000
451	A	951	ASN	0	-0.066	-0.032	32.264	-0.013	-0.013	0.000	0.000	0.000	0.000
452	A	952	GLY	0	0.002	0.001	32.909	-0.003	-0.003	0.000	0.000	0.000	0.000
453	A	953	ASP	-1	-0.885	-0.919	33.529	-0.098	-0.098	0.000	0.000	0.000	0.000
454	A	954	TYR	0	-0.022	-0.033	37.256	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	955	PHE	0	0.017	-0.010	33.518	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	956	TYR	0	0.015	0.042	28.397	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	957	PRO	0	0.015	0.003	26.271	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	958	LEU	0	-0.014	-0.015	23.724	-0.017	-0.017	0.000	0.000	0.000	0.000
459	A	959	PRO	0	0.004	0.005	21.226	0.009	0.009	0.000	0.000	0.000	0.000
460	A	960	VAL	0	0.027	0.020	21.889	-0.024	-0.024	0.000	0.000	0.000	0.000
461	A	961	HIS	0	0.039	0.005	20.002	-0.006	-0.006	0.000	0.000	0.000	0.000
462	A	962	ALA	0	-0.021	-0.008	17.511	0.008	0.008	0.000	0.000	0.000	0.000
463	A	963	LEU	0	-0.040	-0.021	19.561	0.011	0.011	0.000	0.000	0.000	0.000
464	A	964	PHE	0	-0.053	-0.027	22.992	0.015	0.015	0.000	0.000	0.000	0.000
465	A	965	ALA	0	0.031	-0.005	21.123	-0.016	-0.016	0.000	0.000	0.000	0.000
466	A	966	GLY	0	0.023	0.024	22.545	-0.009	-0.009	0.000	0.000	0.000	0.000
467	A	967	ALA	0	0.019	0.004	22.092	-0.008	-0.008	0.000	0.000	0.000	0.000
468	A	968	ASP	-1	-0.835	-0.899	23.389	-0.118	-0.118	0.000	0.000	0.000	0.000
469	A	969	HIS	0	0.005	0.021	26.795	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	970	VAL	0	0.016	0.001	21.494	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	971	ALA	0	-0.041	-0.033	23.041	-0.008	-0.008	0.000	0.000	0.000	0.000
472	A	972	ASN	0	-0.133	-0.068	24.197	0.003	0.003	0.000	0.000	0.000	0.000
473	A	973	ALA	0	0.037	0.034	25.991	0.009	0.009	0.000	0.000	0.000	0.000
474	A	974	PRO	0	0.022	0.003	27.980	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	975	ASN	0	-0.015	0.003	26.362	0.014	0.014	0.000	0.000	0.000	0.000
476	A	976	PHE	0	0.050	0.028	19.613	-0.032	-0.032	0.000	0.000	0.000	0.000
477	A	977	PRO	0	0.029	0.008	19.621	0.019	0.019	0.000	0.000	0.000	0.000
478	A	978	PRO	0	0.010	-0.015	21.049	-0.007	-0.007	0.000	0.000	0.000	0.000
479	A	979	ALA	0	-0.018	-0.006	17.766	0.012	0.012	0.000	0.000	0.000	0.000
480	A	980	LEU	0	0.032	0.008	14.695	0.000	0.000	0.000	0.000	0.000	0.000
481	A	981	ARG	1	0.948	1.000	17.784	0.151	0.151	0.000	0.000	0.000	0.000
482	A	982	ASP	-1	-0.891	-0.940	17.664	-0.145	-0.145	0.000	0.000	0.000	0.000
483	A	983	LEU	0	-0.003	0.001	12.025	0.021	0.021	0.000	0.000	0.000	0.000
484	A	984	SER	0	0.031	-0.005	15.768	0.019	0.019	0.000	0.000	0.000	0.000
485	A	985	ARG	1	0.780	0.874	18.133	0.132	0.132	0.000	0.000	0.000	0.000
486	A	986	GLN	0	-0.047	-0.021	14.728	0.028	0.028	0.000	0.000	0.000	0.000
487	A	987	VAL	0	-0.035	-0.016	12.589	0.008	0.008	0.000	0.000	0.000	0.000
488	A	988	PRO	0	0.017	0.014	15.659	-0.023	-0.023	0.000	0.000	0.000	0.000
489	A	989	LEU	0	-0.003	0.003	15.541	-0.049	-0.049	0.000	0.000	0.000	0.000
490	A	990	VAL	0	0.026	0.023	16.973	0.005	0.005	0.000	0.000	0.000	0.000
491	A	991	PRO	0	0.034	0.032	16.379	-0.057	-0.057	0.000	0.000	0.000	0.000
492	A	992	PRO	0	0.059	0.044	13.781	0.028	0.028	0.000	0.000	0.000	0.000
493	A	993	ALA	0	0.026	0.024	15.841	0.015	0.015	0.000	0.000	0.000	0.000
494	A	994	LEU	0	-0.044	-0.041	19.141	0.036	0.036	0.000	0.000	0.000	0.000
495	A	995	GLY	0	0.020	0.022	17.553	0.036	0.036	0.000	0.000	0.000	0.000
496	A	996	ALA	0	0.061	0.036	12.319	-0.036	-0.036	0.000	0.000	0.000	0.000
497	A	997	ASN	0	0.077	0.021	12.136	0.080	0.080	0.000	0.000	0.000	0.000
498	A	998	TYR	0	-0.052	-0.037	7.420	0.077	0.077	0.000	0.000	0.000	0.000
499	A	999	PHE	0	-0.006	-0.012	11.402	0.040	0.040	0.000	0.000	0.000	0.000
500	A	1000	SER	0	0.027	0.040	16.014	0.018	0.018	0.000	0.000	0.000	0.000
501	A	1001	SER	0	-0.066	-0.066	18.620	0.023	0.023	0.000	0.000	0.000	0.000
502	A	1002	ILE	0	-0.030	-0.028	20.441	0.019	0.019	0.000	0.000	0.000	0.000
503	A	1003	ARG	1	0.801	0.895	15.915	0.102	0.102	0.000	0.000	0.000	0.000
504	A	1004	GLN	0	-0.004	-0.031	14.983	0.027	0.027	0.000	0.000	0.000	0.000
505	A	1005	PRO	0	-0.016	0.019	16.139	0.008	0.008	0.000	0.000	0.000	0.000
506	A	1006	VAL	0	0.061	0.032	19.136	0.008	0.008	0.000	0.000	0.000	0.000
507	A	1007	VAL	0	0.014	0.013	19.488	0.006	0.006	0.000	0.000	0.000	0.000
508	A	1008	GLN	0	-0.072	-0.063	18.776	-0.011	-0.011	0.000	0.000	0.000	0.000
509	A	1009	HIS	0	-0.078	-0.050	20.874	0.006	0.006	0.000	0.000	0.000	0.000
510	A	1010	VAL	0	0.005	0.016	24.022	0.006	0.006	0.000	0.000	0.000	0.000
511	A	1011	ARG	1	0.908	0.954	18.011	0.107	0.107	0.000	0.000	0.000	0.000
512	A	1012	GLU	-1	-0.911	-0.940	22.831	0.015	0.015	0.000	0.000	0.000	0.000
513	A	1013	SER	0	-0.080	-0.046	26.201	0.006	0.006	0.000	0.000	0.000	0.000
514	A	1014	ALA	0	-0.022	-0.014	28.772	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	1015	ALA	0	-0.009	0.004	32.286	0.003	0.003	0.000	0.000	0.000	0.000
516	A	1016	GLY	0	0.016	0.007	34.676	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	1017	GLU	-1	-0.706	-0.841	35.430	-0.031	-0.031	0.000	0.000	0.000	0.000
518	A	1018	ASN	0	-0.007	0.007	36.113	-0.003	-0.003	0.000	0.000	0.000	0.000
519	A	1019	ALA	0	0.018	0.014	36.335	0.000	0.000	0.000	0.000	0.000	0.000
520	A	1020	LEU	0	0.009	-0.001	29.367	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	1021	THR	0	-0.026	-0.034	32.095	-0.005	-0.005	0.000	0.000	0.000	0.000
522	A	1022	TYR	0	0.011	-0.021	33.222	-0.003	-0.003	0.000	0.000	0.000	0.000
523	A	1023	ALA	0	-0.024	0.000	31.044	0.001	0.001	0.000	0.000	0.000	0.000
524	A	1024	LEU	0	-0.006	0.000	27.103	0.000	0.000	0.000	0.000	0.000	0.000
525	A	1025	MET	0	-0.010	0.004	29.604	-0.004	-0.004	0.000	0.000	0.000	0.000
526	A	1026	ALA	0	0.029	0.025	31.789	0.000	0.000	0.000	0.000	0.000	0.000
527	A	1027	GLY	0	0.008	0.001	27.492	0.001	0.001	0.000	0.000	0.000	0.000
528	A	1028	TYR	0	-0.041	-0.051	25.665	-0.005	-0.005	0.000	0.000	0.000	0.000
529	A	1029	PHE	0	-0.008	0.000	28.350	-0.004	-0.004	0.000	0.000	0.000	0.000
530	A	1030	LYS	1	0.729	0.856	27.398	0.058	0.058	0.000	0.000	0.000	0.000
531	A	1031	ILE	0	0.027	-0.004	23.578	0.008	0.008	0.000	0.000	0.000	0.000
532	A	1032	SER	0	0.018	0.027	27.138	0.008	0.008	0.000	0.000	0.000	0.000
533	A	1033	PRO	0	0.055	0.016	28.535	0.002	0.002	0.000	0.000	0.000	0.000
534	A	1034	VAL	0	0.013	0.002	31.379	0.002	0.002	0.000	0.000	0.000	0.000
535	A	1035	ALA	0	0.025	0.041	30.459	0.001	0.001	0.000	0.000	0.000	0.000
536	A	1036	LEU	0	0.041	0.010	28.992	0.002	0.002	0.000	0.000	0.000	0.000
537	A	1037	HIS	0	-0.005	0.023	32.851	0.005	0.005	0.000	0.000	0.000	0.000
538	A	1038	HIS	0	0.007	-0.004	35.684	0.003	0.003	0.000	0.000	0.000	0.000
539	A	1039	GLN	0	0.034	0.019	30.284	0.001	0.001	0.000	0.000	0.000	0.000
540	A	1040	LEU	0	-0.050	-0.007	34.472	0.002	0.002	0.000	0.000	0.000	0.000
541	A	1041	LYS	1	0.824	0.902	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
542	A	1042	THR	0	-0.052	-0.024	38.940	0.000	0.000	0.000	0.000	0.000	0.000
543	A	1043	GLY	0	0.013	0.024	39.431	0.000	0.000	0.000	0.000	0.000	0.000
544	A	1044	LEU	0	-0.071	-0.026	32.770	0.000	0.000	0.000	0.000	0.000	0.000
545	A	1045	HIS	0	-0.007	-0.009	30.282	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:484:ALA)