FMO DATABASE

FMODB ID: JM8R9

Calculation Name: 1NO7-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	549
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-11243735.527276
FMO2-HF: Nuclear repulsion	11035069.123799
FMO2-HF: Total energy	-208666.403477
FMO2-MP2: Total energy	-209271.32576

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:483:ACE )

Summations of interaction energy for fragment #1(A:483:ACE )

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.
1.402	2.183	-0.005	-0.359	-0.417	0

Interaction energy analysis for fragmet #1(A:483:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.002

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].
3	A	485	ASN	0	0.013	0.002	3.848	1.150	1.931	-0.005	-0.359	-0.417
4	A	486	PRO	0	0.014	0.011	6.788	0.090	0.090	0.000	0.000	0.000
5	A	487	TYR	0	-0.016	0.005	9.333	0.115	0.115	0.000	0.000	0.000
6	A	488	GLY	0	0.001	-0.011	12.560	0.053	0.053	0.000	0.000	0.000
7	A	489	ALA	0	-0.040	-0.030	11.183	0.033	0.033	0.000	0.000	0.000
8	A	490	TYR	0	0.016	0.006	12.721	0.048	0.048	0.000	0.000	0.000
9	A	491	VAL	0	-0.025	-0.018	14.414	-0.006	-0.006	0.000	0.000	0.000
10	A	492	ALA	0	-0.007	0.027	18.143	0.012	0.012	0.000	0.000	0.000
11	A	493	ALA	0	0.037	0.010	19.847	-0.003	-0.003	0.000	0.000	0.000
12	A	494	PRO	0	-0.079	-0.029	23.465	0.004	0.004	0.000	0.000	0.000
13	A	495	ALA	0	0.052	0.025	24.503	0.006	0.006	0.000	0.000	0.000
14	A	496	GLY	0	0.017	0.013	26.596	0.002	0.002	0.000	0.000	0.000
15	A	497	PRO	0	0.006	-0.009	30.383	-0.004	-0.004	0.000	0.000	0.000
16	A	498	ALA	0	0.106	0.084	30.261	-0.002	-0.002	0.000	0.000	0.000
17	A	499	ALA	0	-0.046	-0.058	29.994	-0.004	-0.004	0.000	0.000	0.000
18	A	500	ASP	-1	-0.926	-0.962	28.729	-0.015	-0.015	0.000	0.000	0.000
19	A	501	MET	0	-0.035	-0.002	25.343	-0.005	-0.005	0.000	0.000	0.000
20	A	502	GLN	0	0.011	-0.021	23.113	0.003	0.003	0.000	0.000	0.000
21	A	503	GLN	0	0.011	-0.009	23.555	-0.001	-0.001	0.000	0.000	0.000
22	A	504	LEU	0	-0.001	0.013	22.563	0.003	0.003	0.000	0.000	0.000
23	A	505	PHE	0	-0.037	-0.002	16.753	0.002	0.002	0.000	0.000	0.000
24	A	506	LEU	0	-0.033	-0.023	18.820	-0.001	-0.001	0.000	0.000	0.000
25	A	507	ASN	0	-0.005	-0.001	19.587	0.009	0.009	0.000	0.000	0.000
26	A	508	ALA	0	-0.008	0.004	17.041	0.017	0.017	0.000	0.000	0.000
27	A	509	TRP	0	-0.053	-0.042	12.381	-0.007	-0.007	0.000	0.000	0.000
28	A	510	GLY	0	0.069	0.039	14.351	-0.030	-0.030	0.000	0.000	0.000
29	A	511	GLN	0	-0.010	-0.016	11.755	-0.027	-0.027	0.000	0.000	0.000
30	A	512	ARG	1	0.893	0.934	9.240	-0.022	-0.022	0.000	0.000	0.000
31	A	513	LEU	0	-0.045	-0.005	9.588	-0.127	-0.127	0.000	0.000	0.000
32	A	514	ALA	0	0.018	0.014	11.792	-0.046	-0.046	0.000	0.000	0.000
33	A	515	HIS	0	-0.024	-0.014	5.210	0.191	0.191	0.000	0.000	0.000
34	A	516	GLY	0	-0.036	0.003	6.754	-0.084	-0.084	0.000	0.000	0.000
35	A	517	ARG	1	0.944	0.982	7.362	0.512	0.512	0.000	0.000	0.000
36	A	518	VAL	0	-0.010	-0.023	9.287	-0.200	-0.200	0.000	0.000	0.000
37	A	519	ARG	0	0.048	0.013	9.871	-0.005	-0.005	0.000	0.000	0.000
38	A	520	TRP	0	0.003	-0.001	11.994	0.048	0.048	0.000	0.000	0.000
39	A	521	VAL	0	-0.035	0.004	15.828	0.050	0.050	0.000	0.000	0.000
40	A	522	ALA	0	-0.007	-0.018	17.111	-0.010	-0.010	0.000	0.000	0.000
41	A	523	NME	0	0.022	0.035	19.079	0.006	0.006	0.000	0.000	0.000
42	A	539	ACE	0	0.011	-0.006	16.904	0.006	0.006	0.000	0.000	0.000
43	A	540	ALA	0	-0.022	-0.022	13.247	-0.020	-0.020	0.000	0.000	0.000
44	A	541	LEU	0	0.020	0.014	11.477	0.031	0.031	0.000	0.000	0.000
45	A	542	GLU	-1	-0.842	-0.909	15.756	-0.207	-0.207	0.000	0.000	0.000
46	A	543	LEU	0	-0.030	-0.017	17.101	0.026	0.026	0.000	0.000	0.000
47	A	544	HIS	0	0.005	-0.004	20.702	0.022	0.022	0.000	0.000	0.000
48	A	545	PRO	0	0.080	0.040	23.018	-0.011	-0.011	0.000	0.000	0.000
49	A	546	ALA	0	-0.009	0.007	25.053	-0.007	-0.007	0.000	0.000	0.000
50	A	547	PHE	0	-0.061	-0.044	21.372	0.009	0.009	0.000	0.000	0.000
51	A	548	ASP	-1	-0.827	-0.909	18.311	-0.261	-0.261	0.000	0.000	0.000
52	A	549	PHE	0	-0.012	0.008	15.879	0.014	0.014	0.000	0.000	0.000
53	A	550	PHE	0	-0.059	-0.039	12.168	-0.037	-0.037	0.000	0.000	0.000
54	A	551	VAL	0	0.017	-0.012	5.992	0.027	0.027	0.000	0.000	0.000
55	A	552	GLY	0	-0.088	-0.019	9.348	-0.012	-0.012	0.000	0.000	0.000
56	A	553	VAL	0	-0.054	-0.103	8.993	-0.158	-0.158	0.000	0.000	0.000
57	A	554	ALA	0	-0.017	-0.034	10.202	0.027	0.027	0.000	0.000	0.000
58	A	555	ASP	-1	-0.755	-0.739	12.008	0.023	0.023	0.000	0.000	0.000
59	A	556	VAL	0	-0.132	-0.095	13.470	0.011	0.011	0.000	0.000	0.000
60	A	557	GLU	-1	-0.914	-0.942	16.205	-0.044	-0.044	0.000	0.000	0.000
61	A	558	LEU	0	-0.063	-0.063	15.178	0.003	0.003	0.000	0.000	0.000
62	A	559	PRO	0	-0.020	0.007	18.427	0.000	0.000	0.000	0.000	0.000
63	A	560	GLY	0	0.057	0.035	20.902	0.002	0.002	0.000	0.000	0.000
64	A	561	GLY	0	-0.031	-0.030	18.264	-0.009	-0.009	0.000	0.000	0.000
65	A	562	ASP	-1	-0.834	-0.918	18.931	-0.024	-0.024	0.000	0.000	0.000
66	A	563	VAL	0	-0.078	-0.049	13.404	-0.012	-0.012	0.000	0.000	0.000
67	A	564	PRO	0	-0.011	-0.003	10.294	0.018	0.018	0.000	0.000	0.000
68	A	565	PRO	0	0.031	0.019	11.083	0.059	0.059	0.000	0.000	0.000
69	A	566	ALA	0	-0.060	-0.031	7.850	0.015	0.015	0.000	0.000	0.000
70	A	567	GLY	0	0.031	0.012	7.106	0.044	0.044	0.000	0.000	0.000
71	A	568	PRO	0	-0.021	-0.003	6.252	0.092	0.092	0.000	0.000	0.000
72	A	569	GLY	0	0.037	0.004	6.114	-0.107	-0.107	0.000	0.000	0.000
73	A	570	GLU	-1	-0.880	-0.945	7.050	-0.216	-0.216	0.000	0.000	0.000
74	A	571	ILE	0	-0.087	-0.039	9.641	-0.148	-0.148	0.000	0.000	0.000
75	A	572	GLN	0	0.028	0.014	11.972	0.064	0.064	0.000	0.000	0.000
76	A	573	ALA	0	0.017	-0.007	14.952	-0.038	-0.038	0.000	0.000	0.000
77	A	574	THR	0	-0.033	-0.010	17.813	0.037	0.037	0.000	0.000	0.000
78	A	575	TRP	0	0.049	0.006	20.279	-0.004	-0.004	0.000	0.000	0.000
79	A	576	ARG	1	0.711	0.841	20.329	0.219	0.219	0.000	0.000	0.000
80	A	577	VAL	0	0.045	0.027	24.652	0.009	0.009	0.000	0.000	0.000
81	A	578	VAL	0	-0.015	0.014	27.929	0.006	0.006	0.000	0.000	0.000
82	A	579	ASN	0	-0.004	-0.015	28.584	-0.013	-0.013	0.000	0.000	0.000
83	A	580	GLY	0	0.000	-0.008	29.291	-0.006	-0.006	0.000	0.000	0.000
84	A	581	ASN	0	0.014	0.007	24.511	-0.011	-0.011	0.000	0.000	0.000
85	A	582	LEU	0	-0.029	0.012	24.152	-0.017	-0.017	0.000	0.000	0.000
86	A	583	PRO	0	0.030	0.006	21.558	0.005	0.005	0.000	0.000	0.000
87	A	584	LEU	0	0.021	-0.001	23.677	0.012	0.012	0.000	0.000	0.000
88	A	585	ALA	0	-0.057	0.000	23.300	0.009	0.009	0.000	0.000	0.000
89	A	586	LEU	0	-0.004	-0.014	23.856	0.013	0.013	0.000	0.000	0.000
90	A	587	CYS	0	-0.041	-0.001	27.002	0.017	0.017	0.000	0.000	0.000
91	A	588	PRO	0	0.089	0.040	28.875	-0.004	-0.004	0.000	0.000	0.000
92	A	589	ALA	0	0.108	0.022	30.025	0.005	0.005	0.000	0.000	0.000
93	A	590	ALA	0	0.022	-0.001	31.501	0.006	0.006	0.000	0.000	0.000
94	A	591	PHE	0	-0.007	0.006	33.140	0.006	0.006	0.000	0.000	0.000
95	A	592	ARG	1	0.858	0.938	27.627	0.129	0.129	0.000	0.000	0.000
96	A	593	ASP	-1	-0.770	-0.869	34.942	-0.079	-0.079	0.000	0.000	0.000
97	A	594	ALA	0	0.009	0.004	37.049	0.005	0.005	0.000	0.000	0.000
98	A	595	ARG	1	0.890	0.958	34.119	0.085	0.085	0.000	0.000	0.000
99	A	596	GLY	0	0.064	0.020	38.785	0.003	0.003	0.000	0.000	0.000
100	A	597	LEU	0	-0.048	-0.019	40.372	0.004	0.004	0.000	0.000	0.000
101	A	598	GLU	-1	-0.968	-0.992	42.909	-0.049	-0.049	0.000	0.000	0.000
102	A	599	LEU	0	-0.043	-0.020	40.404	0.002	0.002	0.000	0.000	0.000
103	A	600	GLY	0	-0.010	-0.001	44.210	0.002	0.002	0.000	0.000	0.000
104	A	601	VAL	0	-0.043	-0.021	45.918	0.003	0.003	0.000	0.000	0.000
105	A	602	GLY	0	-0.005	-0.001	49.306	0.000	0.000	0.000	0.000	0.000
106	A	603	ARG	1	0.810	0.918	46.473	0.048	0.048	0.000	0.000	0.000
107	A	604	HIS	0	0.047	0.038	48.502	-0.001	-0.001	0.000	0.000	0.000
108	A	605	ALA	0	0.008	0.005	48.220	-0.002	-0.002	0.000	0.000	0.000
109	A	606	MET	0	-0.031	0.020	43.462	0.002	0.002	0.000	0.000	0.000
110	A	607	ALA	0	0.055	0.027	49.047	-0.001	-0.001	0.000	0.000	0.000
111	A	608	PRO	0	0.003	-0.012	50.020	-0.001	-0.001	0.000	0.000	0.000
112	A	609	ALA	0	0.002	-0.003	49.859	-0.001	-0.001	0.000	0.000	0.000
113	A	610	THR	0	0.002	0.020	49.092	-0.001	-0.001	0.000	0.000	0.000
114	A	611	ILE	0	-0.023	0.017	44.523	-0.001	-0.001	0.000	0.000	0.000
115	A	612	ALA	0	-0.027	-0.007	45.946	-0.001	-0.001	0.000	0.000	0.000
116	A	613	ALA	0	-0.014	-0.003	47.114	0.000	0.000	0.000	0.000	0.000
117	A	614	VAL	0	0.025	-0.003	43.115	0.000	0.000	0.000	0.000	0.000
118	A	615	ARG	1	0.839	0.909	41.299	0.050	0.050	0.000	0.000	0.000
119	A	616	GLY	0	0.053	0.027	42.585	-0.001	-0.001	0.000	0.000	0.000
120	A	617	ALA	0	0.023	0.013	43.902	0.000	0.000	0.000	0.000	0.000
121	A	618	PHE	0	-0.015	-0.089	38.200	-0.001	-0.001	0.000	0.000	0.000
122	A	619	ASP	-1	-0.906	-0.951	39.230	-0.055	-0.055	0.000	0.000	0.000
123	A	620	ASP	-1	-0.792	-0.878	40.625	-0.033	-0.033	0.000	0.000	0.000
124	A	621	ARG	1	0.894	0.937	36.412	0.047	0.047	0.000	0.000	0.000
125	A	622	ASN	0	-0.118	-0.067	41.369	0.001	0.001	0.000	0.000	0.000
126	A	623	TYR	0	-0.002	-0.005	42.854	0.002	0.002	0.000	0.000	0.000
127	A	624	PRO	0	0.004	0.012	44.390	0.000	0.000	0.000	0.000	0.000
128	A	625	ALA	0	0.046	0.013	43.895	-0.001	-0.001	0.000	0.000	0.000
129	A	626	VAL	0	0.027	-0.001	44.840	-0.001	-0.001	0.000	0.000	0.000
130	A	627	PHE	0	0.039	0.021	45.880	0.001	0.001	0.000	0.000	0.000
131	A	628	TYR	0	0.020	0.029	39.268	-0.001	-0.001	0.000	0.000	0.000
132	A	629	LEU	0	0.015	0.018	43.562	0.000	0.000	0.000	0.000	0.000
133	A	630	LEU	0	0.010	0.005	45.204	0.001	0.001	0.000	0.000	0.000
134	A	631	GLN	0	-0.001	-0.012	41.025	-0.001	-0.001	0.000	0.000	0.000
135	A	632	ALA	0	-0.063	-0.031	42.698	0.000	0.000	0.000	0.000	0.000
136	A	633	ALA	0	0.003	-0.015	43.880	0.001	0.001	0.000	0.000	0.000
137	A	634	ILE	0	-0.094	-0.024	47.341	0.001	0.001	0.000	0.000	0.000
138	A	635	HIS	0	0.069	0.026	44.155	-0.002	-0.002	0.000	0.000	0.000
139	A	636	GLY	0	-0.021	-0.017	45.073	0.000	0.000	0.000	0.000	0.000
140	A	637	SER	0	0.027	0.014	45.879	0.000	0.000	0.000	0.000	0.000
141	A	638	GLU	-1	-0.843	-0.885	49.182	-0.026	-0.026	0.000	0.000	0.000
142	A	639	HIS	0	-0.009	-0.004	51.905	0.001	0.001	0.000	0.000	0.000
143	A	640	VAL	0	-0.004	-0.013	51.333	0.001	0.001	0.000	0.000	0.000
144	A	641	PHE	0	0.025	0.008	51.165	0.000	0.000	0.000	0.000	0.000
145	A	642	CYS	0	-0.043	-0.036	52.999	0.001	0.001	0.000	0.000	0.000
146	A	643	ALA	0	-0.002	0.018	56.019	0.001	0.001	0.000	0.000	0.000
147	A	644	LEU	0	-0.049	-0.020	52.373	0.001	0.001	0.000	0.000	0.000
148	A	645	ALA	0	0.059	0.049	56.137	0.000	0.000	0.000	0.000	0.000
149	A	646	ARG	1	0.845	0.894	57.221	0.016	0.016	0.000	0.000	0.000
150	A	647	LEU	0	0.033	0.003	54.045	0.000	0.000	0.000	0.000	0.000
151	A	648	VAL	0	0.037	0.005	52.206	-0.001	-0.001	0.000	0.000	0.000
152	A	649	VAL	0	0.029	0.019	54.656	-0.001	-0.001	0.000	0.000	0.000
153	A	650	GLN	0	0.016	0.061	57.176	0.000	0.000	0.000	0.000	0.000
154	A	651	CYS	0	-0.018	0.007	52.021	0.000	0.000	0.000	0.000	0.000
155	A	652	ILE	0	0.023	0.000	51.752	-0.001	-0.001	0.000	0.000	0.000
156	A	653	THR	0	-0.065	-0.066	53.579	-0.001	-0.001	0.000	0.000	0.000
157	A	654	SER	0	0.028	0.026	55.096	0.000	0.000	0.000	0.000	0.000
158	A	655	TYR	0	-0.047	-0.064	46.730	0.000	0.000	0.000	0.000	0.000
159	A	656	TRP	0	-0.004	-0.001	52.566	-0.001	-0.001	0.000	0.000	0.000
160	A	657	ASN	0	-0.082	-0.063	54.115	0.000	0.000	0.000	0.000	0.000
161	A	658	ASN	0	-0.045	-0.005	53.196	0.001	0.001	0.000	0.000	0.000
162	A	659	THR	0	-0.038	-0.025	50.056	0.000	0.000	0.000	0.000	0.000
163	A	660	ARG	1	0.903	0.965	51.518	0.026	0.026	0.000	0.000	0.000
164	A	661	CYS	0	-0.007	0.013	47.623	-0.002	-0.002	0.000	0.000	0.000
165	A	662	ALA	0	-0.008	0.003	47.367	0.001	0.001	0.000	0.000	0.000
166	A	663	ALA	0	0.037	0.025	47.343	-0.001	-0.001	0.000	0.000	0.000
167	A	664	PHE	0	0.047	0.037	45.794	-0.001	-0.001	0.000	0.000	0.000
168	A	665	VAL	0	0.049	0.016	42.545	-0.001	-0.001	0.000	0.000	0.000
169	A	666	ASN	0	0.001	0.026	39.622	-0.004	-0.004	0.000	0.000	0.000
170	A	667	ASP	-1	-0.782	-0.877	40.188	-0.040	-0.040	0.000	0.000	0.000
171	A	668	TYR	0	0.022	-0.011	42.018	0.001	0.001	0.000	0.000	0.000
172	A	669	SER	0	0.036	0.011	43.862	0.001	0.001	0.000	0.000	0.000
173	A	670	LEU	0	0.022	0.024	45.720	0.002	0.002	0.000	0.000	0.000
174	A	671	VAL	0	-0.020	-0.005	45.475	0.001	0.001	0.000	0.000	0.000
175	A	672	SER	0	-0.073	-0.029	47.554	0.001	0.001	0.000	0.000	0.000
176	A	673	TYR	0	0.053	-0.002	48.672	0.001	0.001	0.000	0.000	0.000
177	A	674	VAL	0	-0.043	-0.029	51.003	0.001	0.001	0.000	0.000	0.000
178	A	675	VAL	0	-0.019	-0.008	51.505	0.001	0.001	0.000	0.000	0.000
179	A	676	THR	0	-0.098	-0.065	53.181	0.001	0.001	0.000	0.000	0.000
180	A	677	TYR	0	0.043	-0.035	54.964	0.002	0.002	0.000	0.000	0.000
181	A	678	LEU	0	-0.089	0.056	54.985	0.000	0.000	0.000	0.000	0.000
182	A	679	GLY	0	0.011	-0.023	58.830	0.000	0.000	0.000	0.000	0.000
183	A	680	GLY	0	-0.048	-0.016	60.802	0.000	0.000	0.000	0.000	0.000
184	A	681	ASP	-1	-0.905	-0.954	60.123	-0.019	-0.019	0.000	0.000	0.000
185	A	682	LEU	0	-0.021	-0.015	55.166	0.000	0.000	0.000	0.000	0.000
186	A	683	PRO	0	-0.004	-0.010	58.277	0.000	0.000	0.000	0.000	0.000
187	A	684	GLU	-1	-0.865	-0.932	59.079	-0.025	-0.025	0.000	0.000	0.000
188	A	685	GLU	-1	-0.944	-0.992	57.962	-0.025	-0.025	0.000	0.000	0.000
189	A	686	CYS	0	-0.042	-0.016	55.136	-0.002	-0.002	0.000	0.000	0.000
190	A	687	MET	0	-0.015	0.012	54.487	-0.002	-0.002	0.000	0.000	0.000
191	A	688	ALA	0	-0.004	-0.006	54.805	-0.001	-0.001	0.000	0.000	0.000
192	A	689	VAL	0	0.052	-0.030	49.663	-0.001	-0.001	0.000	0.000	0.000
193	A	690	TYR	0	-0.027	-0.012	49.019	-0.002	-0.002	0.000	0.000	0.000
194	A	691	ARG	1	0.971	0.997	50.630	0.026	0.026	0.000	0.000	0.000
195	A	692	ASP	-1	-0.766	-0.885	50.629	-0.038	-0.038	0.000	0.000	0.000
196	A	693	LEU	0	-0.027	-0.020	44.934	-0.002	-0.002	0.000	0.000	0.000
197	A	694	VAL	0	-0.007	0.000	47.169	-0.002	-0.002	0.000	0.000	0.000
198	A	695	ALA	0	0.044	0.022	48.613	-0.001	-0.001	0.000	0.000	0.000
199	A	696	HIS	0	-0.039	-0.032	43.662	-0.003	-0.003	0.000	0.000	0.000
200	A	697	VAL	0	-0.025	-0.030	42.943	-0.002	-0.002	0.000	0.000	0.000
201	A	698	GLU	-1	-0.939	-0.962	45.102	-0.035	-0.035	0.000	0.000	0.000
202	A	699	ALA	0	0.002	-0.001	47.253	0.000	0.000	0.000	0.000	0.000
203	A	700	LEU	0	-0.060	-0.041	41.096	-0.002	-0.002	0.000	0.000	0.000
204	A	701	ALA	0	-0.006	-0.008	42.978	-0.002	-0.002	0.000	0.000	0.000
205	A	702	GLN	0	0.001	0.015	44.537	0.000	0.000	0.000	0.000	0.000
206	A	703	LEU	0	0.004	-0.004	41.274	0.000	0.000	0.000	0.000	0.000
207	A	704	VAL	0	-0.022	-0.009	40.480	-0.001	-0.001	0.000	0.000	0.000
208	A	705	ASP	-1	-0.891	-0.949	42.988	-0.043	-0.043	0.000	0.000	0.000
209	A	706	ASP	-1	-0.837	-0.906	46.279	-0.041	-0.041	0.000	0.000	0.000
210	A	707	PHE	0	-0.080	-0.059	42.279	0.000	0.000	0.000	0.000	0.000
211	A	708	THR	0	-0.003	0.005	42.927	-0.004	-0.004	0.000	0.000	0.000
212	A	709	LEU	0	-0.053	-0.016	44.696	0.002	0.002	0.000	0.000	0.000
213	A	710	THR	0	0.005	-0.007	47.314	0.000	0.000	0.000	0.000	0.000
214	A	711	GLY	0	-0.006	-0.005	48.838	0.001	0.001	0.000	0.000	0.000
215	A	712	PRO	0	-0.040	-0.027	47.351	0.001	0.001	0.000	0.000	0.000
216	A	713	GLU	-1	-0.906	-0.949	45.417	-0.035	-0.035	0.000	0.000	0.000
217	A	714	LEU	0	-0.046	-0.022	39.724	0.001	0.001	0.000	0.000	0.000
218	A	715	GLY	0	0.009	-0.008	40.489	-0.001	-0.001	0.000	0.000	0.000
219	A	716	GLY	0	0.031	0.030	41.066	-0.001	-0.001	0.000	0.000	0.000
220	A	717	GLN	0	0.045	0.028	36.860	-0.001	-0.001	0.000	0.000	0.000
221	A	718	ALA	0	0.057	0.032	42.081	0.000	0.000	0.000	0.000	0.000
222	A	719	GLN	0	0.044	0.026	42.028	-0.004	-0.004	0.000	0.000	0.000
223	A	720	ALA	0	0.038	0.031	40.995	-0.003	-0.003	0.000	0.000	0.000
224	A	721	GLU	-1	-0.911	-0.954	38.986	-0.049	-0.049	0.000	0.000	0.000
225	A	722	LEU	0	-0.039	-0.034	36.940	-0.004	-0.004	0.000	0.000	0.000
226	A	723	ASN	0	-0.090	-0.081	36.587	-0.007	-0.007	0.000	0.000	0.000
227	A	724	HIS	0	0.000	-0.017	36.533	-0.003	-0.003	0.000	0.000	0.000
228	A	725	LEU	0	0.031	0.039	30.535	0.002	0.002	0.000	0.000	0.000
229	A	726	MET	0	0.017	0.021	33.625	0.002	0.002	0.000	0.000	0.000
230	A	727	ARG	1	0.858	0.924	36.881	0.050	0.050	0.000	0.000	0.000
231	A	728	ASP	-1	-0.772	-0.908	33.961	-0.064	-0.064	0.000	0.000	0.000
232	A	729	PRO	0	-0.026	0.001	36.073	-0.003	-0.003	0.000	0.000	0.000
233	A	730	ALA	0	-0.007	0.003	32.966	0.002	0.002	0.000	0.000	0.000
234	A	731	LEU	0	-0.033	-0.008	30.730	-0.002	-0.002	0.000	0.000	0.000
235	A	732	LEU	0	0.016	0.011	32.676	0.004	0.004	0.000	0.000	0.000
236	A	733	PRO	0	-0.022	-0.038	33.039	-0.005	-0.005	0.000	0.000	0.000
237	A	734	PRO	0	0.009	0.025	31.700	0.001	0.001	0.000	0.000	0.000
238	A	735	LEU	0	0.006	0.016	32.832	0.001	0.001	0.000	0.000	0.000
239	A	736	VAL	0	-0.080	-0.045	35.685	0.001	0.001	0.000	0.000	0.000
240	A	737	TRP	0	0.049	0.041	38.246	0.002	0.002	0.000	0.000	0.000
241	A	738	ASP	-1	-0.862	-0.917	41.410	-0.033	-0.033	0.000	0.000	0.000
242	A	739	CYS	0	0.015	-0.005	40.682	-0.002	-0.002	0.000	0.000	0.000
243	A	740	ASP	-1	-0.727	-0.874	41.742	-0.032	-0.032	0.000	0.000	0.000
244	A	741	ALA	0	-0.069	-0.043	38.141	-0.001	-0.001	0.000	0.000	0.000
245	A	742	LEU	0	-0.002	-0.002	35.639	-0.002	-0.002	0.000	0.000	0.000
246	A	743	MET	0	0.007	0.038	38.460	0.000	0.000	0.000	0.000	0.000
247	A	744	ARG	1	0.913	0.962	40.891	0.035	0.035	0.000	0.000	0.000
248	A	745	ARG	1	0.866	0.972	30.066	0.062	0.062	0.000	0.000	0.000
249	A	746	ALA	0	-0.029	-0.020	37.174	-0.001	-0.001	0.000	0.000	0.000
250	A	747	ALA	0	-0.061	-0.010	38.133	0.002	0.002	0.000	0.000	0.000
251	A	748	LEU	0	0.021	0.002	35.953	-0.001	-0.001	0.000	0.000	0.000
252	A	749	ASP	-1	-0.892	-0.950	38.613	-0.036	-0.036	0.000	0.000	0.000
253	A	750	ARG	1	1.021	0.985	36.799	0.025	0.025	0.000	0.000	0.000
254	A	751	HIS	1	0.852	0.937	34.851	0.045	0.045	0.000	0.000	0.000
255	A	752	ARG	1	0.784	0.914	32.338	0.062	0.062	0.000	0.000	0.000
256	A	753	ASP	-1	-0.781	-0.888	30.553	-0.053	-0.053	0.000	0.000	0.000
257	A	754	CYS	0	0.006	0.003	30.602	-0.007	-0.007	0.000	0.000	0.000
258	A	755	ARG	1	0.836	0.912	27.685	0.052	0.052	0.000	0.000	0.000
259	A	756	VAL	0	0.027	-0.001	29.606	-0.006	-0.006	0.000	0.000	0.000
260	A	757	SER	0	-0.006	0.014	28.424	0.005	0.005	0.000	0.000	0.000
261	A	758	ALA	0	0.066	0.010	30.352	-0.004	-0.004	0.000	0.000	0.000
262	A	759	GLY	0	-0.023	-0.002	30.479	0.004	0.004	0.000	0.000	0.000
263	A	760	GLY	0	-0.024	-0.026	29.296	0.002	0.002	0.000	0.000	0.000
264	A	761	HIS	0	-0.040	-0.017	30.104	0.004	0.004	0.000	0.000	0.000
265	A	762	ASP	-1	-0.922	-0.963	33.431	-0.027	-0.027	0.000	0.000	0.000
266	A	763	PRO	0	-0.071	-0.037	34.357	0.001	0.001	0.000	0.000	0.000
267	A	764	VAL	0	-0.002	0.042	37.141	0.000	0.000	0.000	0.000	0.000
268	A	765	TYR	0	0.008	-0.007	39.622	-0.001	-0.001	0.000	0.000	0.000
269	A	766	ALA	0	0.120	0.055	43.282	0.002	0.002	0.000	0.000	0.000
270	A	767	ALA	0	0.015	0.011	46.085	-0.001	-0.001	0.000	0.000	0.000
271	A	768	ALA	0	-0.109	-0.055	49.195	0.000	0.000	0.000	0.000	0.000
272	A	769	CYS	0	0.004	0.014	46.360	0.001	0.001	0.000	0.000	0.000
273	A	770	ASN	0	-0.031	0.006	49.705	0.000	0.000	0.000	0.000	0.000
274	A	771	VAL	0	0.068	0.030	50.763	0.000	0.000	0.000	0.000	0.000
275	A	772	ALA	0	-0.085	-0.042	52.048	0.001	0.001	0.000	0.000	0.000
276	A	773	THR	0	-0.046	-0.034	48.402	0.001	0.001	0.000	0.000	0.000
277	A	774	ALA	0	0.012	0.011	46.990	0.000	0.000	0.000	0.000	0.000
278	A	775	ASP	-1	-0.863	-0.937	43.189	-0.010	-0.010	0.000	0.000	0.000
279	A	776	PHE	0	-0.015	-0.009	42.312	-0.001	-0.001	0.000	0.000	0.000
280	A	777	ASN	0	-0.111	-0.040	39.748	-0.002	-0.002	0.000	0.000	0.000
281	A	778	ARG	1	0.921	0.975	39.796	0.018	0.018	0.000	0.000	0.000
282	A	779	ASN	0	-0.066	-0.059	33.050	-0.005	-0.005	0.000	0.000	0.000
283	A	780	ASP	-1	-0.854	-0.947	36.964	-0.014	-0.014	0.000	0.000	0.000
284	A	781	GLY	0	0.004	0.014	36.092	-0.001	-0.001	0.000	0.000	0.000
285	A	782	GLN	0	0.028	-0.006	36.696	0.000	0.000	0.000	0.000	0.000
286	A	783	LEU	0	-0.069	-0.055	36.196	-0.001	-0.001	0.000	0.000	0.000
287	A	784	LEU	0	0.004	0.017	40.456	0.001	0.001	0.000	0.000	0.000
288	A	785	HIS	0	0.051	0.007	42.877	-0.003	-0.003	0.000	0.000	0.000
289	A	786	ASN	0	-0.019	0.015	45.159	0.000	0.000	0.000	0.000	0.000
290	A	787	THR	0	-0.049	-0.018	45.426	0.000	0.000	0.000	0.000	0.000
291	A	788	GLN	0	0.090	0.016	48.682	-0.001	-0.001	0.000	0.000	0.000
292	A	789	ALA	0	0.037	0.031	52.015	0.000	0.000	0.000	0.000	0.000
293	A	790	ARG	1	0.935	0.953	55.080	0.020	0.020	0.000	0.000	0.000
294	A	791	ALA	0	0.035	0.017	55.704	0.000	0.000	0.000	0.000	0.000
295	A	792	ALA	0	-0.026	-0.014	56.795	0.000	0.000	0.000	0.000	0.000
296	A	793	ASP	-1	-0.917	-0.956	55.282	-0.019	-0.019	0.000	0.000	0.000
297	A	794	ALA	0	-0.012	0.007	53.193	-0.001	-0.001	0.000	0.000	0.000
298	A	795	ALA	0	-0.041	-0.036	50.420	0.001	0.001	0.000	0.000	0.000
299	A	796	ASP	-1	-0.882	-0.941	47.503	-0.020	-0.020	0.000	0.000	0.000
300	A	797	ASP	-1	-0.883	-0.943	46.782	-0.021	-0.021	0.000	0.000	0.000
301	A	798	ARG	1	0.940	0.965	46.887	0.020	0.020	0.000	0.000	0.000
302	A	799	PRO	0	-0.022	-0.003	45.534	0.000	0.000	0.000	0.000	0.000
303	A	800	HIS	0	-0.120	-0.107	47.285	0.001	0.001	0.000	0.000	0.000
304	A	801	ARG	1	0.815	0.909	46.118	0.030	0.030	0.000	0.000	0.000
305	A	802	GLY	0	-0.006	-0.047	47.060	0.001	0.001	0.000	0.000	0.000
306	A	803	ALA	0	-0.054	-0.037	45.031	-0.002	-0.002	0.000	0.000	0.000
307	A	804	ASP	-1	-0.816	-0.912	44.242	-0.040	-0.040	0.000	0.000	0.000
308	A	805	TRP	0	0.058	0.036	44.440	-0.003	-0.003	0.000	0.000	0.000
309	A	806	THR	0	-0.023	-0.023	40.443	-0.002	-0.002	0.000	0.000	0.000
310	A	807	VAL	0	0.046	0.027	40.390	-0.004	-0.004	0.000	0.000	0.000
311	A	808	HIS	0	0.062	0.029	40.405	-0.003	-0.003	0.000	0.000	0.000
312	A	809	HIS	1	0.849	0.943	39.818	0.041	0.041	0.000	0.000	0.000
313	A	810	LYS	1	0.870	0.949	35.129	0.060	0.060	0.000	0.000	0.000
314	A	811	ILE	0	-0.008	0.006	36.864	-0.004	-0.004	0.000	0.000	0.000
315	A	812	TYR	0	-0.027	-0.065	38.469	-0.003	-0.003	0.000	0.000	0.000
316	A	813	TYR	0	0.014	-0.017	35.184	-0.001	-0.001	0.000	0.000	0.000
317	A	814	TYR	0	0.006	-0.012	30.371	-0.005	-0.005	0.000	0.000	0.000
318	A	815	VAL	0	0.004	0.011	33.847	-0.005	-0.005	0.000	0.000	0.000
319	A	816	MET	0	-0.020	0.020	36.415	0.000	0.000	0.000	0.000	0.000
320	A	817	VAL	0	0.042	0.033	34.881	0.000	0.000	0.000	0.000	0.000
321	A	818	PRO	0	-0.070	-0.007	32.480	0.000	0.000	0.000	0.000	0.000
322	A	819	ALA	0	0.004	0.002	34.328	-0.001	-0.001	0.000	0.000	0.000
323	A	820	PHE	0	0.014	-0.010	37.154	0.001	0.001	0.000	0.000	0.000
324	A	821	SER	0	-0.009	-0.016	34.481	-0.001	-0.001	0.000	0.000	0.000
325	A	822	ARG	1	0.806	0.886	33.462	0.070	0.070	0.000	0.000	0.000
326	A	823	GLY	0	0.004	0.000	30.080	-0.005	-0.005	0.000	0.000	0.000
327	A	824	ARG	1	0.791	0.908	30.370	0.066	0.066	0.000	0.000	0.000
328	A	825	CYS	0	-0.012	0.003	31.273	0.006	0.006	0.000	0.000	0.000
329	A	826	CYS	0	-0.017	-0.021	29.500	-0.008	-0.008	0.000	0.000	0.000
330	A	827	THR	0	-0.026	0.015	30.485	0.003	0.003	0.000	0.000	0.000
331	A	828	ALA	0	0.006	-0.006	30.877	-0.003	-0.003	0.000	0.000	0.000
332	A	829	GLY	0	0.057	0.039	33.004	0.001	0.001	0.000	0.000	0.000
333	A	830	VAL	0	-0.019	-0.019	34.520	0.001	0.001	0.000	0.000	0.000
334	A	831	ARG	1	0.867	0.941	36.743	0.021	0.021	0.000	0.000	0.000
335	A	832	PHE	0	0.077	0.015	39.267	0.001	0.001	0.000	0.000	0.000
336	A	833	ASP	-1	-0.831	-0.918	41.839	-0.016	-0.016	0.000	0.000	0.000
337	A	834	ARG	1	0.904	0.946	40.908	0.014	0.014	0.000	0.000	0.000
338	A	835	VAL	0	-0.012	-0.011	42.507	0.000	0.000	0.000	0.000	0.000
339	A	836	TYR	0	0.087	0.022	45.076	0.001	0.001	0.000	0.000	0.000
340	A	837	ALA	0	-0.043	-0.014	47.366	0.001	0.001	0.000	0.000	0.000
341	A	838	THR	0	-0.024	-0.012	46.562	0.000	0.000	0.000	0.000	0.000
342	A	839	LEU	0	-0.019	0.003	48.189	0.000	0.000	0.000	0.000	0.000
343	A	840	GLN	0	-0.056	-0.011	50.575	0.000	0.000	0.000	0.000	0.000
344	A	841	ASN	0	-0.039	-0.036	52.385	0.000	0.000	0.000	0.000	0.000
345	A	842	MET	0	0.018	0.019	54.445	0.000	0.000	0.000	0.000	0.000
346	A	843	VAL	0	-0.045	-0.023	56.812	0.001	0.001	0.000	0.000	0.000
347	A	844	VAL	0	-0.005	-0.001	60.118	-0.001	-0.001	0.000	0.000	0.000
348	A	845	PRO	0	-0.037	0.011	62.965	0.000	0.000	0.000	0.000	0.000
349	A	846	GLU	-1	-0.930	-0.976	66.261	-0.009	-0.009	0.000	0.000	0.000
350	A	847	ILE	0	-0.006	0.006	69.310	0.000	0.000	0.000	0.000	0.000
351	A	848	ALA	0	0.024	0.007	70.988	0.000	0.000	0.000	0.000	0.000
352	A	849	PRO	0	0.007	0.002	74.136	0.000	0.000	0.000	0.000	0.000
353	A	850	GLY	0	-0.064	-0.027	77.013	0.000	0.000	0.000	0.000	0.000
354	A	851	GLU	-1	-0.924	-0.961	74.710	-0.009	-0.009	0.000	0.000	0.000
355	A	852	GLU	-1	-0.991	-0.989	73.673	-0.011	-0.011	0.000	0.000	0.000
356	A	853	CYS	0	-0.070	-0.045	67.604	0.000	0.000	0.000	0.000	0.000
357	A	854	PRO	0	0.026	0.024	66.880	0.000	0.000	0.000	0.000	0.000
358	A	855	SER	0	0.006	-0.005	66.872	0.000	0.000	0.000	0.000	0.000
359	A	856	ASP	-1	-0.824	-0.922	65.742	-0.014	-0.014	0.000	0.000	0.000
360	A	857	PRO	0	-0.020	-0.018	61.743	0.001	0.001	0.000	0.000	0.000
361	A	858	VAL	0	-0.046	-0.030	63.295	0.000	0.000	0.000	0.000	0.000
362	A	859	THR	0	-0.084	-0.051	65.171	0.001	0.001	0.000	0.000	0.000
363	A	860	ASP	-1	-0.808	-0.896	68.598	-0.010	-0.010	0.000	0.000	0.000
364	A	861	PRO	0	-0.033	-0.022	67.396	0.000	0.000	0.000	0.000	0.000
365	A	862	ALA	0	-0.004	-0.007	67.462	0.000	0.000	0.000	0.000	0.000
366	A	863	HIS	0	0.027	0.031	61.636	0.000	0.000	0.000	0.000	0.000
367	A	864	PRO	0	0.011	-0.002	60.400	0.000	0.000	0.000	0.000	0.000
368	A	865	LEU	0	-0.038	-0.036	57.165	0.000	0.000	0.000	0.000	0.000
369	A	866	HIS	0	0.037	0.047	60.301	0.000	0.000	0.000	0.000	0.000
370	A	867	PRO	0	-0.033	-0.038	60.309	0.000	0.000	0.000	0.000	0.000
371	A	868	ALA	0	-0.043	-0.008	61.097	0.000	0.000	0.000	0.000	0.000
372	A	869	ASN	0	-0.032	-0.025	61.803	0.001	0.001	0.000	0.000	0.000
373	A	870	LEU	0	-0.062	-0.015	56.750	0.000	0.000	0.000	0.000	0.000
374	A	871	VAL	0	-0.006	0.006	56.172	0.000	0.000	0.000	0.000	0.000
375	A	872	ALA	0	0.000	-0.013	52.359	-0.001	-0.001	0.000	0.000	0.000
376	A	873	ASN	0	-0.071	-0.049	48.395	0.000	0.000	0.000	0.000	0.000
377	A	874	THR	0	0.066	0.060	50.891	0.000	0.000	0.000	0.000	0.000
378	A	875	VAL	0	0.001	0.024	51.531	-0.001	-0.001	0.000	0.000	0.000
379	A	876	ASN	0	0.037	-0.005	52.559	-0.001	-0.001	0.000	0.000	0.000
380	A	877	ALA	0	-0.030	-0.010	51.715	0.000	0.000	0.000	0.000	0.000
381	A	878	MET	0	0.018	0.010	47.143	-0.001	-0.001	0.000	0.000	0.000
382	A	879	PHE	0	0.009	-0.004	50.577	-0.001	-0.001	0.000	0.000	0.000
383	A	880	HIS	0	0.060	0.042	52.995	-0.001	-0.001	0.000	0.000	0.000
384	A	881	ASN	0	-0.052	-0.031	49.071	0.000	0.000	0.000	0.000	0.000
385	A	882	GLY	0	-0.030	-0.016	49.454	-0.001	-0.001	0.000	0.000	0.000
386	A	883	ARG	1	0.877	0.937	50.338	0.021	0.021	0.000	0.000	0.000
387	A	884	VAL	0	0.003	0.002	51.570	0.000	0.000	0.000	0.000	0.000
388	A	885	VAL	0	-0.032	-0.019	54.478	0.001	0.001	0.000	0.000	0.000
389	A	886	VAL	0	0.012	-0.005	55.894	0.000	0.000	0.000	0.000	0.000
390	A	887	ASP	-1	-0.787	-0.865	58.758	-0.015	-0.015	0.000	0.000	0.000
391	A	888	GLY	0	0.092	0.026	60.930	0.000	0.000	0.000	0.000	0.000
392	A	889	PRO	0	0.039	0.009	61.817	0.000	0.000	0.000	0.000	0.000
393	A	890	ALA	0	-0.001	0.006	58.973	0.000	0.000	0.000	0.000	0.000
394	A	891	MET	0	0.005	0.057	56.804	0.000	0.000	0.000	0.000	0.000
395	A	892	LEU	0	0.054	0.005	57.690	0.000	0.000	0.000	0.000	0.000
396	A	893	THR	0	-0.066	-0.079	58.117	0.000	0.000	0.000	0.000	0.000
397	A	894	LEU	0	-0.020	-0.006	52.799	0.000	0.000	0.000	0.000	0.000
398	A	895	GLN	0	-0.044	-0.027	55.327	0.000	0.000	0.000	0.000	0.000
399	A	896	VAL	0	-0.034	-0.025	55.276	0.000	0.000	0.000	0.000	0.000
400	A	897	LEU	0	0.012	0.009	50.239	0.000	0.000	0.000	0.000	0.000
401	A	898	ALA	0	0.014	-0.005	52.125	0.000	0.000	0.000	0.000	0.000
402	A	899	HIS	0	-0.042	-0.039	53.964	0.000	0.000	0.000	0.000	0.000
403	A	900	ASN	0	-0.045	-0.020	50.710	-0.001	-0.001	0.000	0.000	0.000
404	A	901	MET	0	-0.003	0.023	48.111	-0.001	-0.001	0.000	0.000	0.000
405	A	902	ALA	0	0.025	0.003	43.277	0.000	0.000	0.000	0.000	0.000
406	A	903	GLU	-1	-0.805	-0.888	42.061	-0.018	-0.018	0.000	0.000	0.000
407	A	904	ARG	0	0.001	0.006	36.169	-0.001	-0.001	0.000	0.000	0.000
408	A	905	THR	0	-0.127	-0.031	35.340	-0.002	-0.002	0.000	0.000	0.000
409	A	906	THR	0	0.047	-0.001	33.358	0.000	0.000	0.000	0.000	0.000
410	A	907	ALA	0	0.005	0.006	28.742	-0.004	-0.004	0.000	0.000	0.000
411	A	908	LEU	0	0.016	0.002	30.645	0.003	0.003	0.000	0.000	0.000
412	A	909	LEU	0	0.002	0.025	23.662	-0.006	-0.006	0.000	0.000	0.000
413	A	910	CYS	0	-0.049	-0.019	27.798	0.007	0.007	0.000	0.000	0.000
414	A	911	SER	0	0.003	-0.007	25.996	-0.007	-0.007	0.000	0.000	0.000
415	A	912	ALA	0	0.036	0.005	27.322	0.009	0.009	0.000	0.000	0.000
416	A	913	ALA	0	-0.002	0.017	27.319	-0.011	-0.011	0.000	0.000	0.000
417	A	914	PRO	0	-0.004	-0.028	26.795	0.004	0.004	0.000	0.000	0.000
418	A	915	ASP	-1	-0.783	-0.885	29.731	-0.070	-0.070	0.000	0.000	0.000
419	A	916	ALA	0	-0.055	-0.002	33.507	0.003	0.003	0.000	0.000	0.000
420	A	917	GLY	0	-0.036	-0.045	30.752	-0.002	-0.002	0.000	0.000	0.000
421	A	918	ALA	0	0.022	0.010	31.219	0.000	0.000	0.000	0.000	0.000
422	A	919	ASN	0	-0.016	-0.017	32.300	0.005	0.005	0.000	0.000	0.000
423	A	920	THR	0	-0.065	-0.023	26.512	0.000	0.000	0.000	0.000	0.000
424	A	921	ALA	0	0.027	-0.018	27.682	0.000	0.000	0.000	0.000	0.000
425	A	922	SER	0	-0.044	-0.006	24.782	0.002	0.002	0.000	0.000	0.000
426	A	923	THR	0	0.040	0.037	20.529	0.003	0.003	0.000	0.000	0.000
427	A	924	THR	0	-0.007	-0.025	22.513	0.007	0.007	0.000	0.000	0.000
428	A	925	ASN	0	-0.022	0.017	22.093	-0.007	-0.007	0.000	0.000	0.000
429	A	926	MET	0	0.059	0.036	17.866	0.006	0.006	0.000	0.000	0.000
430	A	927	ARG	1	0.743	0.882	21.519	0.078	0.078	0.000	0.000	0.000
431	A	928	ILE	0	-0.011	-0.004	22.527	-0.013	-0.013	0.000	0.000	0.000
432	A	929	PHE	0	-0.025	-0.029	20.250	0.015	0.015	0.000	0.000	0.000
433	A	930	ASP	-1	-0.821	-0.906	24.255	-0.117	-0.117	0.000	0.000	0.000
434	A	931	GLY	0	0.084	0.053	26.514	0.008	0.008	0.000	0.000	0.000
435	A	932	ALA	0	-0.035	-0.040	27.432	0.000	0.000	0.000	0.000	0.000
436	A	933	LEU	0	-0.054	-0.020	30.186	0.002	0.002	0.000	0.000	0.000
437	A	934	HIS	0	-0.028	0.012	33.140	0.000	0.000	0.000	0.000	0.000
438	A	935	ALA	0	0.087	0.033	36.452	0.000	0.000	0.000	0.000	0.000
439	A	936	GLY	0	-0.003	-0.004	35.666	0.001	0.001	0.000	0.000	0.000
440	A	937	ILE	0	-0.023	-0.010	36.321	0.001	0.001	0.000	0.000	0.000
441	A	938	LEU	0	-0.002	-0.022	33.775	-0.003	-0.003	0.000	0.000	0.000
442	A	939	LEU	0	0.002	0.006	34.041	0.003	0.003	0.000	0.000	0.000
443	A	940	MET	0	0.016	0.064	34.847	-0.005	-0.005	0.000	0.000	0.000
444	A	941	ALA	0	0.116	0.080	35.812	-0.004	-0.004	0.000	0.000	0.000
445	A	942	PRO	0	-0.106	-0.063	33.690	0.001	0.001	0.000	0.000	0.000
446	A	943	GLN	0	0.004	-0.015	35.729	0.001	0.001	0.000	0.000	0.000
447	A	944	HIS	0	-0.032	-0.016	37.081	-0.002	-0.002	0.000	0.000	0.000
448	A	945	LEU	0	0.014	-0.021	33.777	0.001	0.001	0.000	0.000	0.000
449	A	946	ASP	-1	-0.906	-0.940	36.394	-0.023	-0.023	0.000	0.000	0.000
450	A	947	HIS	0	0.015	0.014	38.442	0.001	0.001	0.000	0.000	0.000
451	A	948	THR	0	0.058	0.005	39.179	-0.002	-0.002	0.000	0.000	0.000
452	A	949	ILE	0	-0.052	-0.027	38.344	0.000	0.000	0.000	0.000	0.000
453	A	950	GLN	0	-0.023	0.007	32.509	-0.004	-0.004	0.000	0.000	0.000
454	A	951	ASN	0	-0.063	-0.038	34.565	-0.001	-0.001	0.000	0.000	0.000
455	A	952	GLY	0	-0.010	-0.004	35.046	0.002	0.002	0.000	0.000	0.000
456	A	953	ASP	-1	-0.876	-0.907	35.752	-0.019	-0.019	0.000	0.000	0.000
457	A	954	TYR	0	0.001	-0.015	39.465	0.001	0.001	0.000	0.000	0.000
458	A	955	PHE	0	0.012	-0.006	36.526	0.000	0.000	0.000	0.000	0.000
459	A	956	TYR	0	0.051	0.051	31.433	0.000	0.000	0.000	0.000	0.000
460	A	957	PRO	0	0.021	0.004	29.040	-0.003	-0.003	0.000	0.000	0.000
461	A	958	LEU	0	-0.011	-0.019	27.373	0.001	0.001	0.000	0.000	0.000
462	A	959	PRO	0	0.000	0.002	25.195	0.000	0.000	0.000	0.000	0.000
463	A	960	VAL	0	0.045	0.035	25.820	-0.005	-0.005	0.000	0.000	0.000
464	A	961	HIS	0	0.038	0.001	25.053	-0.004	-0.004	0.000	0.000	0.000
465	A	962	ALA	0	-0.020	-0.005	22.488	0.003	0.003	0.000	0.000	0.000
466	A	963	LEU	0	-0.043	-0.038	24.338	0.002	0.002	0.000	0.000	0.000
467	A	964	PHE	0	-0.048	-0.018	27.846	0.007	0.007	0.000	0.000	0.000
468	A	965	ALA	0	0.025	-0.008	25.116	0.000	0.000	0.000	0.000	0.000
469	A	966	GLY	0	0.033	0.026	26.149	-0.005	-0.005	0.000	0.000	0.000
470	A	967	ALA	0	0.025	0.003	25.610	0.003	0.003	0.000	0.000	0.000
471	A	968	ASP	-1	-0.899	-0.948	26.586	-0.064	-0.064	0.000	0.000	0.000
472	A	969	HIS	0	-0.057	0.010	29.893	0.004	0.004	0.000	0.000	0.000
473	A	970	VAL	0	0.036	0.017	24.420	0.004	0.004	0.000	0.000	0.000
474	A	971	ALA	0	-0.057	-0.046	25.739	0.004	0.004	0.000	0.000	0.000
475	A	972	ASN	0	-0.111	-0.050	26.687	0.006	0.006	0.000	0.000	0.000
476	A	973	ALA	0	0.071	0.049	28.156	0.004	0.004	0.000	0.000	0.000
477	A	974	PRO	0	0.013	0.005	30.182	0.002	0.002	0.000	0.000	0.000
478	A	975	ASN	0	-0.025	-0.010	27.754	0.004	0.004	0.000	0.000	0.000
479	A	976	PHE	0	0.051	0.033	22.143	-0.003	-0.003	0.000	0.000	0.000
480	A	977	PRO	0	0.022	0.004	21.115	0.004	0.004	0.000	0.000	0.000
481	A	978	PRO	0	-0.004	-0.021	22.517	-0.010	-0.010	0.000	0.000	0.000
482	A	979	ALA	0	0.004	-0.002	18.815	-0.004	-0.004	0.000	0.000	0.000
483	A	980	LEU	0	0.028	0.010	16.477	-0.012	-0.012	0.000	0.000	0.000
484	A	981	ARG	1	0.968	1.008	19.540	0.029	0.029	0.000	0.000	0.000
485	A	982	ASP	-1	-0.909	-0.944	19.411	-0.079	-0.079	0.000	0.000	0.000
486	A	983	LEU	0	0.005	0.010	15.214	-0.014	-0.014	0.000	0.000	0.000
487	A	984	SER	0	0.023	-0.012	18.381	-0.011	-0.011	0.000	0.000	0.000
488	A	985	ARG	1	0.801	0.905	21.047	0.084	0.084	0.000	0.000	0.000
489	A	986	GLN	0	-0.040	-0.022	17.953	-0.031	-0.031	0.000	0.000	0.000
490	A	987	VAL	0	-0.032	-0.016	16.097	-0.027	-0.027	0.000	0.000	0.000
491	A	988	PRO	0	0.012	0.010	19.387	0.013	0.013	0.000	0.000	0.000
492	A	989	LEU	0	0.022	0.007	18.687	-0.018	-0.018	0.000	0.000	0.000
493	A	990	VAL	0	0.015	0.025	20.749	0.014	0.014	0.000	0.000	0.000
494	A	991	PRO	0	0.016	0.008	20.248	-0.016	-0.016	0.000	0.000	0.000
495	A	992	PRO	0	0.058	0.045	17.000	0.000	0.000	0.000	0.000	0.000
496	A	993	ALA	0	0.033	0.022	19.123	0.002	0.002	0.000	0.000	0.000
497	A	994	LEU	0	-0.052	-0.043	22.287	0.006	0.006	0.000	0.000	0.000
498	A	995	GLY	0	0.032	0.027	21.591	0.000	0.000	0.000	0.000	0.000
499	A	996	ALA	0	0.046	0.029	16.633	-0.009	-0.009	0.000	0.000	0.000
500	A	997	ASN	0	0.114	0.037	17.386	0.024	0.024	0.000	0.000	0.000
501	A	998	TYR	0	-0.070	-0.050	13.094	0.034	0.034	0.000	0.000	0.000
502	A	999	PHE	0	-0.022	-0.033	15.914	0.011	0.011	0.000	0.000	0.000
503	A	1000	SER	0	0.038	0.044	20.838	0.013	0.013	0.000	0.000	0.000
504	A	1001	SER	0	-0.037	-0.031	23.653	-0.006	-0.006	0.000	0.000	0.000
505	A	1002	ILE	0	-0.081	-0.043	25.672	0.004	0.004	0.000	0.000	0.000
506	A	1003	ARG	1	0.857	0.950	20.973	0.187	0.187	0.000	0.000	0.000
507	A	1004	GLN	0	-0.004	-0.023	20.038	0.029	0.029	0.000	0.000	0.000
508	A	1005	PRO	0	-0.009	0.020	21.584	0.011	0.011	0.000	0.000	0.000
509	A	1006	VAL	0	0.082	0.043	24.402	0.010	0.010	0.000	0.000	0.000
510	A	1007	VAL	0	0.004	0.006	24.260	0.009	0.009	0.000	0.000	0.000
511	A	1008	GLN	0	-0.077	-0.056	23.741	0.001	0.001	0.000	0.000	0.000
512	A	1009	HIS	0	-0.068	-0.041	25.771	0.006	0.006	0.000	0.000	0.000
513	A	1010	VAL	0	-0.025	0.016	29.043	0.007	0.007	0.000	0.000	0.000
514	A	1011	ARG	1	0.895	0.941	22.732	0.157	0.157	0.000	0.000	0.000
515	A	1012	GLU	-1	-0.929	-0.953	27.410	-0.125	-0.125	0.000	0.000	0.000
516	A	1013	SER	0	-0.082	-0.046	30.708	0.007	0.007	0.000	0.000	0.000
517	A	1014	ALA	0	-0.026	-0.010	33.527	0.003	0.003	0.000	0.000	0.000
518	A	1015	ALA	0	-0.010	0.006	36.907	0.004	0.004	0.000	0.000	0.000
519	A	1016	GLY	0	0.002	-0.004	39.515	0.000	0.000	0.000	0.000	0.000
520	A	1017	GLU	-1	-0.719	-0.868	40.276	-0.058	-0.058	0.000	0.000	0.000
521	A	1018	ASN	0	0.021	0.019	41.243	-0.002	-0.002	0.000	0.000	0.000
522	A	1019	ALA	0	0.013	0.015	41.233	-0.001	-0.001	0.000	0.000	0.000
523	A	1020	LEU	0	-0.010	-0.012	34.707	-0.002	-0.002	0.000	0.000	0.000
524	A	1021	THR	0	0.030	0.001	37.327	-0.004	-0.004	0.000	0.000	0.000
525	A	1022	TYR	0	0.002	-0.029	38.565	-0.003	-0.003	0.000	0.000	0.000
526	A	1023	ALA	0	-0.036	-0.009	36.203	-0.002	-0.002	0.000	0.000	0.000
527	A	1024	LEU	0	-0.019	-0.004	32.383	-0.004	-0.004	0.000	0.000	0.000
528	A	1025	MET	0	-0.005	0.011	35.046	-0.004	-0.004	0.000	0.000	0.000
529	A	1026	ALA	0	0.026	0.019	36.952	0.000	0.000	0.000	0.000	0.000
530	A	1027	GLY	0	-0.027	-0.016	32.930	-0.002	-0.002	0.000	0.000	0.000
531	A	1028	TYR	0	0.013	-0.025	31.079	-0.007	-0.007	0.000	0.000	0.000
532	A	1029	PHE	0	0.015	0.016	33.834	0.002	0.002	0.000	0.000	0.000
533	A	1030	LYS	1	0.827	0.936	32.701	0.068	0.068	0.000	0.000	0.000
534	A	1031	ILE	0	0.040	0.003	28.671	0.001	0.001	0.000	0.000	0.000
535	A	1032	SER	0	0.001	0.018	32.287	0.001	0.001	0.000	0.000	0.000
536	A	1033	PRO	0	0.047	0.021	33.396	0.002	0.002	0.000	0.000	0.000
537	A	1034	VAL	0	0.024	-0.001	36.119	0.002	0.002	0.000	0.000	0.000
538	A	1035	ALA	0	0.038	0.043	35.639	0.003	0.003	0.000	0.000	0.000
539	A	1036	LEU	0	0.032	0.011	34.080	0.002	0.002	0.000	0.000	0.000
540	A	1037	HIS	0	-0.068	-0.016	37.943	0.004	0.004	0.000	0.000	0.000
541	A	1038	HIS	0	0.025	-0.012	40.998	0.003	0.003	0.000	0.000	0.000
542	A	1039	GLN	0	0.069	0.026	35.737	0.001	0.001	0.000	0.000	0.000
543	A	1040	LEU	0	-0.074	-0.022	39.659	0.001	0.001	0.000	0.000	0.000
544	A	1041	LYS	1	0.857	0.932	42.481	0.046	0.046	0.000	0.000	0.000
545	A	1042	THR	0	-0.053	-0.018	44.111	0.001	0.001	0.000	0.000	0.000
546	A	1043	GLY	0	0.019	0.024	44.727	0.002	0.002	0.000	0.000	0.000
547	A	1044	LEU	0	-0.070	-0.017	38.593	-0.001	-0.001	0.000	0.000	0.000
548	A	1045	HIS	0	-0.050	-0.042	35.780	-0.001	-0.001	0.000	0.000	0.000
549	A	1046	NME	0	0.039	0.026	40.530	0.003	0.003	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:483:ACE )