FMO DATABASE

FMODB ID: 1665Z

Calculation Name: 4GZU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GZU

Chain ID: A

ChEMBL ID:

UniProt ID: Q91VS8

Base Structure: X-ray

Registration Date: 2023-09-27

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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9029038.652219
FMO2-HF: Nuclear repulsion	8843188.089988
FMO2-HF: Total energy	-185850.562231
FMO2-MP2: Total energy	-186393.285744

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:535:MET)

Summations of interaction energy for fragment #1(A:535:MET)

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.
-12.887	-12.414	17.707	-9.433	-8.746	-0.062

Interaction energy analysis for fragmet #1(A:535:MET)

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 : -0.010

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	537	ASP	-1	-0.908	-0.948	2.767	-7.143	-2.744	0.133	-2.040	-2.491	0.002
4	A	538	GLU	-1	-0.888	-0.962	1.760	-9.998	-15.512	14.174	-5.308	-3.351	-0.045
5	A	539	ALA	0	0.001	0.009	4.515	1.791	1.970	-0.001	-0.027	-0.151	0.000
6	A	540	TYR	0	-0.008	-0.024	7.012	1.129	1.129	0.000	0.000	0.000	0.000
7	A	541	PHE	0	0.029	-0.013	6.575	0.997	0.997	0.000	0.000	0.000	0.000
8	A	542	ILE	0	0.005	0.014	8.994	0.461	0.461	0.000	0.000	0.000	0.000
9	A	543	ALA	0	0.028	0.026	11.225	0.320	0.320	0.000	0.000	0.000	0.000
10	A	544	LYS	1	0.867	0.921	12.356	1.390	1.390	0.000	0.000	0.000	0.000
11	A	545	GLU	-1	-0.784	-0.846	13.319	-0.798	-0.798	0.000	0.000	0.000	0.000
12	A	546	ILE	0	0.024	0.017	15.137	0.153	0.153	0.000	0.000	0.000	0.000
13	A	547	LEU	0	0.012	0.022	17.008	0.103	0.103	0.000	0.000	0.000	0.000
14	A	548	ALA	0	-0.011	-0.010	18.148	0.091	0.091	0.000	0.000	0.000	0.000
15	A	549	THR	0	0.005	-0.032	18.936	0.080	0.080	0.000	0.000	0.000	0.000
16	A	550	GLU	-1	-0.678	-0.798	21.125	-0.431	-0.431	0.000	0.000	0.000	0.000
17	A	551	ARG	1	0.807	0.882	21.930	0.573	0.573	0.000	0.000	0.000	0.000
18	A	552	THR	0	-0.032	-0.043	23.980	0.037	0.037	0.000	0.000	0.000	0.000
19	A	553	TYR	0	-0.012	0.000	25.239	0.038	0.038	0.000	0.000	0.000	0.000
20	A	554	LEU	0	0.025	0.005	26.959	0.031	0.031	0.000	0.000	0.000	0.000
21	A	555	LYS	1	0.846	0.929	28.162	0.311	0.311	0.000	0.000	0.000	0.000
22	A	556	ASP	-1	-0.762	-0.866	28.595	-0.280	-0.280	0.000	0.000	0.000	0.000
23	A	557	LEU	0	0.015	0.007	30.992	0.023	0.023	0.000	0.000	0.000	0.000
24	A	558	GLU	-1	-0.778	-0.844	32.711	-0.265	-0.265	0.000	0.000	0.000	0.000
25	A	559	VAL	0	-0.031	-0.016	34.211	0.016	0.016	0.000	0.000	0.000	0.000
26	A	560	ILE	0	-0.014	-0.018	36.651	0.015	0.015	0.000	0.000	0.000	0.000
27	A	561	THR	0	0.025	0.005	36.253	0.011	0.011	0.000	0.000	0.000	0.000
28	A	562	VAL	0	0.003	0.011	37.250	0.006	0.006	0.000	0.000	0.000	0.000
29	A	563	TRP	0	-0.021	-0.024	37.015	0.019	0.019	0.000	0.000	0.000	0.000
30	A	564	PHE	0	0.009	0.007	40.714	0.010	0.010	0.000	0.000	0.000	0.000
31	A	565	ARG	1	0.816	0.886	41.484	0.178	0.178	0.000	0.000	0.000	0.000
32	A	566	SER	0	-0.014	-0.007	44.147	0.010	0.010	0.000	0.000	0.000	0.000
33	A	567	VAL	0	-0.020	-0.010	45.584	0.008	0.008	0.000	0.000	0.000	0.000
34	A	568	LEU	0	0.008	-0.010	45.743	0.007	0.007	0.000	0.000	0.000	0.000
35	A	569	ILE	0	0.011	0.021	47.299	0.004	0.004	0.000	0.000	0.000	0.000
36	A	570	LYS	1	0.889	0.940	48.996	0.123	0.123	0.000	0.000	0.000	0.000
37	A	571	GLU	-1	-0.910	-0.942	51.682	-0.095	-0.095	0.000	0.000	0.000	0.000
38	A	572	GLU	-1	-0.913	-0.945	52.669	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	573	ALA	0	-0.046	-0.017	52.581	0.004	0.004	0.000	0.000	0.000	0.000
40	A	574	MET	0	-0.021	-0.002	46.616	0.000	0.000	0.000	0.000	0.000	0.000
41	A	575	PRO	0	0.040	0.021	52.003	0.000	0.000	0.000	0.000	0.000	0.000
42	A	576	ALA	0	0.076	0.022	51.878	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	577	ALA	0	0.004	0.009	50.994	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	578	LEU	0	0.032	0.010	47.144	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	579	MET	0	0.049	0.026	47.119	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	580	ALA	0	0.021	0.022	46.099	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	581	LEU	0	-0.017	0.014	45.329	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	582	LEU	0	0.005	-0.003	41.291	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	583	PHE	0	-0.017	-0.032	41.162	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	584	SER	0	-0.039	-0.037	41.697	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	585	ASN	0	-0.042	-0.034	39.957	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	586	ILE	0	-0.039	-0.008	36.026	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	587	ASP	-1	-0.747	-0.851	36.466	-0.197	-0.197	0.000	0.000	0.000	0.000
54	A	588	PRO	0	0.045	0.035	36.871	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	589	VAL	0	-0.013	-0.009	32.078	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	590	TYR	0	-0.065	-0.071	32.433	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	591	GLU	-1	-0.932	-0.960	32.624	-0.233	-0.233	0.000	0.000	0.000	0.000
58	A	592	PHE	0	0.013	0.004	26.429	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	593	HIS	0	-0.009	-0.006	26.641	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	594	ARG	1	0.849	0.926	27.726	0.282	0.282	0.000	0.000	0.000	0.000
61	A	595	GLY	0	0.012	0.009	28.883	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	596	PHE	0	-0.020	-0.010	21.186	-0.042	-0.042	0.000	0.000	0.000	0.000
63	A	597	LEU	0	-0.001	-0.014	22.918	-0.049	-0.049	0.000	0.000	0.000	0.000
64	A	598	HIS	0	-0.014	0.004	23.668	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	599	GLU	-1	-0.793	-0.888	22.730	-0.499	-0.499	0.000	0.000	0.000	0.000
66	A	600	VAL	0	-0.027	-0.004	18.557	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	601	GLU	-1	-0.845	-0.924	19.650	-0.568	-0.568	0.000	0.000	0.000	0.000
68	A	602	GLN	0	0.002	0.007	20.878	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	603	ARG	1	0.827	0.895	15.602	0.795	0.795	0.000	0.000	0.000	0.000
70	A	604	LEU	0	-0.046	-0.046	14.287	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	605	ALA	0	-0.058	-0.021	16.683	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	606	LEU	0	-0.038	-0.029	17.943	0.016	0.016	0.000	0.000	0.000	0.000
73	A	607	TRP	0	0.030	0.022	8.594	0.101	0.101	0.000	0.000	0.000	0.000
74	A	608	GLU	-1	-0.843	-0.889	10.543	-1.449	-1.449	0.000	0.000	0.000	0.000
75	A	609	GLY	0	-0.033	-0.022	14.386	0.090	0.090	0.000	0.000	0.000	0.000
76	A	610	PRO	0	-0.073	-0.009	18.098	0.042	0.042	0.000	0.000	0.000	0.000
77	A	611	SER	0	-0.001	-0.013	15.245	0.034	0.034	0.000	0.000	0.000	0.000
78	A	612	SER	0	0.007	-0.046	16.884	0.029	0.029	0.000	0.000	0.000	0.000
79	A	613	ALA	0	0.049	0.005	15.132	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	614	HIS	0	-0.029	-0.011	15.357	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	615	LEU	0	0.022	-0.012	16.641	0.019	0.019	0.000	0.000	0.000	0.000
82	A	616	LYN	0	-0.054	0.090	13.547	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	617	GLY	0	0.038	0.016	11.160	-0.053	-0.053	0.000	0.000	0.000	0.000
84	A	618	ASP	-1	-0.946	-1.002	12.194	-0.772	-0.772	0.000	0.000	0.000	0.000
85	A	619	HIS	0	0.031	0.002	14.075	0.003	0.003	0.000	0.000	0.000	0.000
86	A	620	GLN	0	-0.035	0.000	9.088	-0.252	-0.252	0.000	0.000	0.000	0.000
87	A	621	ARG	1	0.771	0.852	10.009	0.651	0.651	0.000	0.000	0.000	0.000
88	A	622	ILE	0	-0.014	-0.006	12.087	0.128	0.128	0.000	0.000	0.000	0.000
89	A	623	GLY	0	0.033	0.004	13.792	0.102	0.102	0.000	0.000	0.000	0.000
90	A	624	ASP	-1	-0.774	-0.864	15.415	-0.667	-0.667	0.000	0.000	0.000	0.000
91	A	625	ILE	0	-0.057	-0.024	18.053	0.070	0.070	0.000	0.000	0.000	0.000
92	A	626	LEU	0	0.003	0.004	16.153	0.062	0.062	0.000	0.000	0.000	0.000
93	A	627	LEU	0	-0.019	-0.008	19.250	0.060	0.060	0.000	0.000	0.000	0.000
94	A	628	ARG	1	0.849	0.914	20.938	0.521	0.521	0.000	0.000	0.000	0.000
95	A	629	ASN	0	-0.018	-0.042	22.946	0.066	0.066	0.000	0.000	0.000	0.000
96	A	630	MET	0	0.012	0.019	21.873	0.034	0.034	0.000	0.000	0.000	0.000
97	A	631	ARG	1	0.828	0.911	23.934	0.351	0.351	0.000	0.000	0.000	0.000
98	A	632	GLN	0	-0.020	-0.001	26.997	0.035	0.035	0.000	0.000	0.000	0.000
99	A	633	LEU	0	0.010	0.000	26.325	0.016	0.016	0.000	0.000	0.000	0.000
100	A	634	LYS	1	0.835	0.928	29.435	0.238	0.238	0.000	0.000	0.000	0.000
101	A	635	GLU	-1	-0.887	-0.938	31.096	-0.202	-0.202	0.000	0.000	0.000	0.000
102	A	636	PHE	0	-0.062	-0.041	32.397	0.011	0.011	0.000	0.000	0.000	0.000
103	A	637	THR	0	-0.064	-0.048	32.538	0.004	0.004	0.000	0.000	0.000	0.000
104	A	638	SER	0	0.004	0.007	34.942	0.005	0.005	0.000	0.000	0.000	0.000
105	A	639	TYR	0	0.064	0.040	36.552	0.008	0.008	0.000	0.000	0.000	0.000
106	A	640	PHE	0	0.018	0.002	31.553	0.005	0.005	0.000	0.000	0.000	0.000
107	A	641	GLN	0	-0.040	-0.018	36.320	0.013	0.013	0.000	0.000	0.000	0.000
108	A	642	ARG	1	0.895	0.952	38.789	0.157	0.157	0.000	0.000	0.000	0.000
109	A	643	HIS	0	0.047	0.028	35.352	0.013	0.013	0.000	0.000	0.000	0.000
110	A	644	ASP	-1	-0.875	-0.911	39.431	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	645	GLU	-1	-0.860	-0.927	41.124	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	646	VAL	0	-0.041	-0.014	41.514	0.006	0.006	0.000	0.000	0.000	0.000
113	A	647	LEU	0	-0.032	-0.017	39.239	0.004	0.004	0.000	0.000	0.000	0.000
114	A	648	THR	0	-0.039	-0.039	42.665	0.007	0.007	0.000	0.000	0.000	0.000
115	A	649	GLU	-1	-0.822	-0.908	45.846	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	650	LEU	0	0.013	0.006	43.315	0.005	0.005	0.000	0.000	0.000	0.000
117	A	651	GLU	-1	-0.877	-0.912	46.479	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	652	LYS	1	0.870	0.919	48.118	0.105	0.105	0.000	0.000	0.000	0.000
119	A	653	ALA	0	0.024	0.019	50.265	0.005	0.005	0.000	0.000	0.000	0.000
120	A	654	THR	0	-0.063	-0.050	48.792	0.002	0.002	0.000	0.000	0.000	0.000
121	A	655	LYS	1	0.896	0.945	50.773	0.092	0.092	0.000	0.000	0.000	0.000
122	A	656	HIS	0	-0.077	-0.044	53.826	0.007	0.007	0.000	0.000	0.000	0.000
123	A	657	CYS	0	-0.043	0.010	54.452	0.004	0.004	0.000	0.000	0.000	0.000
124	A	658	LYS	1	0.840	0.903	54.942	0.083	0.083	0.000	0.000	0.000	0.000
125	A	659	LYS	1	0.853	0.915	55.001	0.093	0.093	0.000	0.000	0.000	0.000
126	A	660	LEU	0	0.039	-0.007	48.963	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	661	GLU	-1	-0.828	-0.895	50.629	-0.092	-0.092	0.000	0.000	0.000	0.000
128	A	662	ALA	0	-0.016	-0.005	50.817	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	663	VAL	0	0.043	0.021	48.738	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	664	TYR	0	-0.023	-0.012	43.697	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	665	LYS	1	0.831	0.911	46.149	0.094	0.094	0.000	0.000	0.000	0.000
132	A	666	GLU	-1	-0.880	-0.952	46.808	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	667	PHE	0	-0.008	0.004	40.503	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	668	GLU	-1	-0.796	-0.911	41.940	-0.143	-0.143	0.000	0.000	0.000	0.000
135	A	669	LEU	0	-0.067	-0.024	42.152	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	670	GLN	0	-0.066	-0.022	41.908	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	671	LYS	1	0.876	0.922	36.938	0.159	0.159	0.000	0.000	0.000	0.000
138	A	672	VAL	0	0.003	0.003	36.834	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	673	CYS	0	-0.053	0.006	36.336	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	674	TYR	0	-0.072	-0.066	29.755	0.005	0.005	0.000	0.000	0.000	0.000
141	A	675	LEU	0	-0.071	-0.024	30.855	0.002	0.002	0.000	0.000	0.000	0.000
142	A	676	PRO	0	0.048	0.014	35.452	0.002	0.002	0.000	0.000	0.000	0.000
143	A	677	LEU	0	0.049	0.023	37.239	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	678	ASN	0	0.023	0.002	38.443	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	679	THR	0	0.000	-0.020	32.967	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	680	PHE	0	-0.033	-0.012	32.752	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	681	LEU	0	0.005	0.002	34.157	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	682	LEU	0	-0.006	0.006	32.852	0.000	0.000	0.000	0.000	0.000	0.000
149	A	683	LYS	1	0.817	0.908	28.673	0.278	0.278	0.000	0.000	0.000	0.000
150	A	684	PRO	0	0.024	0.022	29.204	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	685	VAL	0	0.041	0.021	29.660	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	686	GLN	0	-0.055	-0.053	27.832	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	687	ARG	1	0.788	0.900	20.745	0.511	0.511	0.000	0.000	0.000	0.000
154	A	688	LEU	0	0.028	0.011	24.533	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	689	VAL	0	0.005	0.005	23.900	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	690	HIS	0	-0.015	-0.007	21.375	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	691	TYR	0	-0.028	-0.026	19.900	-0.063	-0.063	0.000	0.000	0.000	0.000
158	A	692	ARG	1	0.936	0.978	19.270	0.284	0.284	0.000	0.000	0.000	0.000
159	A	693	LEU	0	-0.067	-0.015	18.764	-0.038	-0.038	0.000	0.000	0.000	0.000
160	A	694	LEU	0	-0.033	-0.023	15.085	-0.072	-0.072	0.000	0.000	0.000	0.000
161	A	695	LEU	0	0.031	-0.002	14.488	-0.138	-0.138	0.000	0.000	0.000	0.000
162	A	696	SER	0	-0.038	-0.040	14.957	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	697	ARG	1	0.785	0.872	11.270	1.075	1.075	0.000	0.000	0.000	0.000
164	A	698	LEU	0	0.005	0.002	10.080	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	699	CYS	0	-0.061	-0.025	9.834	-0.190	-0.190	0.000	0.000	0.000	0.000
166	A	700	ALA	0	-0.022	0.006	10.110	0.158	0.158	0.000	0.000	0.000	0.000
167	A	701	HIS	0	-0.051	-0.026	2.510	-3.357	-1.948	3.401	-2.058	-2.753	-0.019
168	A	702	TYR	0	0.014	-0.001	5.707	-1.055	-1.055	0.000	0.000	0.000	0.000
169	A	703	SER	0	0.002	0.012	7.718	0.435	0.435	0.000	0.000	0.000	0.000
170	A	704	PRO	0	-0.020	-0.027	8.910	-0.160	-0.160	0.000	0.000	0.000	0.000
171	A	705	GLY	0	0.027	0.018	9.363	0.211	0.211	0.000	0.000	0.000	0.000
172	A	706	HIS	0	-0.032	-0.018	4.889	0.699	0.699	0.000	0.000	0.000	0.000
173	A	707	ARG	1	0.915	0.946	7.240	1.827	1.827	0.000	0.000	0.000	0.000
174	A	708	ASP	-1	-0.718	-0.829	10.114	-1.168	-1.168	0.000	0.000	0.000	0.000
175	A	709	TYR	0	0.015	0.016	10.249	0.022	0.022	0.000	0.000	0.000	0.000
176	A	710	ALA	0	0.007	-0.004	11.952	0.067	0.067	0.000	0.000	0.000	0.000
177	A	711	ASP	-1	-0.785	-0.875	15.209	-0.570	-0.570	0.000	0.000	0.000	0.000
178	A	712	CYS	0	0.011	0.002	12.825	0.029	0.029	0.000	0.000	0.000	0.000
179	A	713	HIS	0	0.035	0.022	14.206	0.042	0.042	0.000	0.000	0.000	0.000
180	A	714	GLU	-1	-0.830	-0.897	17.681	-0.281	-0.281	0.000	0.000	0.000	0.000
181	A	715	ALA	0	0.005	-0.007	18.427	0.030	0.030	0.000	0.000	0.000	0.000
182	A	716	LEU	0	-0.018	-0.009	17.078	0.028	0.028	0.000	0.000	0.000	0.000
183	A	717	LYS	1	0.894	0.958	19.922	0.274	0.274	0.000	0.000	0.000	0.000
184	A	718	ALA	0	0.022	0.011	22.859	0.031	0.031	0.000	0.000	0.000	0.000
185	A	719	ILE	0	0.025	0.010	21.336	0.024	0.024	0.000	0.000	0.000	0.000
186	A	720	THR	0	-0.035	-0.039	22.429	0.022	0.022	0.000	0.000	0.000	0.000
187	A	721	GLU	-1	-0.897	-0.938	24.939	-0.206	-0.206	0.000	0.000	0.000	0.000
188	A	722	VAL	0	-0.001	0.011	27.384	0.020	0.020	0.000	0.000	0.000	0.000
189	A	723	THR	0	-0.035	-0.034	25.638	0.018	0.018	0.000	0.000	0.000	0.000
190	A	724	THR	0	-0.042	-0.040	28.311	0.021	0.021	0.000	0.000	0.000	0.000
191	A	725	GLU	-1	-0.845	-0.903	30.457	-0.184	-0.184	0.000	0.000	0.000	0.000
192	A	726	LEU	0	-0.004	0.002	31.777	0.012	0.012	0.000	0.000	0.000	0.000
193	A	727	GLN	0	0.053	0.033	29.169	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	728	GLN	0	-0.018	-0.011	32.556	0.004	0.004	0.000	0.000	0.000	0.000
195	A	729	SER	0	0.051	0.004	35.901	0.004	0.004	0.000	0.000	0.000	0.000
196	A	730	LEU	0	-0.010	0.013	29.678	0.002	0.002	0.000	0.000	0.000	0.000
197	A	731	THR	0	-0.003	0.004	33.914	0.003	0.003	0.000	0.000	0.000	0.000
198	A	732	ARG	1	0.811	0.885	35.371	0.133	0.133	0.000	0.000	0.000	0.000
199	A	733	LEU	0	0.017	0.011	35.128	0.007	0.007	0.000	0.000	0.000	0.000
200	A	734	GLU	-1	-0.855	-0.933	30.973	-0.212	-0.212	0.000	0.000	0.000	0.000
201	A	735	ASN	0	-0.031	-0.015	35.815	0.006	0.006	0.000	0.000	0.000	0.000
202	A	736	LEU	0	-0.004	-0.002	38.886	0.006	0.006	0.000	0.000	0.000	0.000
203	A	737	GLN	0	0.015	0.005	36.596	0.002	0.002	0.000	0.000	0.000	0.000
204	A	738	LYS	1	0.819	0.909	37.270	0.135	0.135	0.000	0.000	0.000	0.000
205	A	739	LEU	0	-0.025	-0.023	39.739	0.006	0.006	0.000	0.000	0.000	0.000
206	A	740	THR	0	0.010	-0.002	41.999	0.007	0.007	0.000	0.000	0.000	0.000
207	A	741	GLU	-1	-0.911	-0.944	38.540	-0.141	-0.141	0.000	0.000	0.000	0.000
208	A	742	LEU	0	-0.020	-0.014	41.777	0.006	0.006	0.000	0.000	0.000	0.000
209	A	743	GLN	0	-0.047	-0.037	44.478	0.006	0.006	0.000	0.000	0.000	0.000
210	A	744	ARG	1	0.870	0.959	44.794	0.122	0.122	0.000	0.000	0.000	0.000
211	A	745	ASP	-1	-0.918	-0.959	42.893	-0.110	-0.110	0.000	0.000	0.000	0.000
212	A	746	LEU	0	-0.085	-0.037	46.396	0.006	0.006	0.000	0.000	0.000	0.000
213	A	747	VAL	0	0.015	-0.003	49.029	0.001	0.001	0.000	0.000	0.000	0.000
214	A	748	GLY	0	-0.031	-0.028	52.693	0.002	0.002	0.000	0.000	0.000	0.000
215	A	749	VAL	0	-0.035	-0.018	50.300	0.002	0.002	0.000	0.000	0.000	0.000
216	A	750	GLU	-1	-0.803	-0.886	53.196	-0.081	-0.081	0.000	0.000	0.000	0.000
217	A	751	ASN	0	-0.036	-0.044	53.048	0.000	0.000	0.000	0.000	0.000	0.000
218	A	752	LEU	0	-0.028	0.006	46.142	0.001	0.001	0.000	0.000	0.000	0.000
219	A	753	ILE	0	0.019	0.014	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	754	ALA	0	0.007	0.003	47.492	0.003	0.003	0.000	0.000	0.000	0.000
221	A	755	PRO	0	-0.014	-0.018	46.922	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	756	GLY	0	-0.002	0.016	46.184	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	757	ARG	1	0.791	0.870	45.414	0.074	0.074	0.000	0.000	0.000	0.000
224	A	758	GLU	-1	-0.750	-0.843	40.265	-0.106	-0.106	0.000	0.000	0.000	0.000
225	A	759	PHE	0	-0.024	-0.015	37.036	0.007	0.007	0.000	0.000	0.000	0.000
226	A	760	ILE	0	-0.018	-0.011	39.331	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	761	ARG	1	0.853	0.896	36.471	0.074	0.074	0.000	0.000	0.000	0.000
228	A	762	GLU	-1	-0.806	-0.880	38.627	-0.112	-0.112	0.000	0.000	0.000	0.000
229	A	763	GLY	0	0.018	-0.010	39.599	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	764	CYS	0	-0.068	-0.021	41.503	0.004	0.004	0.000	0.000	0.000	0.000
231	A	765	LEU	0	0.005	0.023	43.451	0.002	0.002	0.000	0.000	0.000	0.000
232	A	766	HIS	0	-0.008	-0.021	46.198	0.002	0.002	0.000	0.000	0.000	0.000
233	A	767	LYS	1	0.940	0.993	49.457	0.046	0.046	0.000	0.000	0.000	0.000
234	A	768	LEU	0	0.061	0.035	52.527	0.000	0.000	0.000	0.000	0.000	0.000
235	A	769	THR	0	-0.102	-0.064	55.463	0.000	0.000	0.000	0.000	0.000	0.000
236	A	770	LYS	1	0.989	0.973	58.538	0.028	0.028	0.000	0.000	0.000	0.000
237	A	771	LYS	1	0.927	0.966	59.686	0.034	0.034	0.000	0.000	0.000	0.000
238	A	772	GLY	0	0.076	0.049	57.401	0.001	0.001	0.000	0.000	0.000	0.000
239	A	773	LEU	0	0.034	0.030	50.752	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	774	GLN	0	-0.015	-0.003	52.806	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	775	GLN	0	0.016	0.031	45.532	0.002	0.002	0.000	0.000	0.000	0.000
242	A	776	ARG	1	0.792	0.880	48.557	0.050	0.050	0.000	0.000	0.000	0.000
243	A	777	MET	0	0.016	0.008	42.272	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	778	PHE	0	-0.024	-0.013	45.451	0.004	0.004	0.000	0.000	0.000	0.000
245	A	779	PHE	0	0.068	0.011	43.320	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	780	LEU	0	-0.025	0.000	42.761	0.004	0.004	0.000	0.000	0.000	0.000
247	A	781	PHE	0	0.044	0.015	43.133	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	782	SER	0	0.047	0.016	44.040	0.004	0.004	0.000	0.000	0.000	0.000
249	A	783	ASP	-1	-0.758	-0.855	45.595	-0.066	-0.066	0.000	0.000	0.000	0.000
250	A	784	MET	0	-0.078	-0.036	48.614	0.004	0.004	0.000	0.000	0.000	0.000
251	A	785	LEU	0	0.011	0.010	47.060	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	786	LEU	0	0.017	0.018	48.276	0.004	0.004	0.000	0.000	0.000	0.000
253	A	787	TYR	0	0.042	0.012	48.713	0.001	0.001	0.000	0.000	0.000	0.000
254	A	788	THR	0	0.001	0.018	49.513	0.001	0.001	0.000	0.000	0.000	0.000
255	A	789	SER	0	-0.090	-0.051	51.542	0.004	0.004	0.000	0.000	0.000	0.000
256	A	790	LYS	1	0.958	0.958	54.066	0.041	0.041	0.000	0.000	0.000	0.000
257	A	791	SER	0	0.054	0.032	53.117	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	792	VAL	0	-0.031	-0.015	55.117	0.003	0.003	0.000	0.000	0.000	0.000
259	A	793	THR	0	0.021	-0.008	56.166	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	794	GLY	0	0.048	0.035	55.579	0.001	0.001	0.000	0.000	0.000	0.000
261	A	795	ALA	0	-0.020	0.010	55.592	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	796	SER	0	0.066	0.037	50.573	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	797	HIS	0	0.020	0.008	48.529	0.005	0.005	0.000	0.000	0.000	0.000
264	A	798	PHE	0	0.032	0.004	44.970	0.001	0.001	0.000	0.000	0.000	0.000
265	A	799	ARG	1	0.870	0.948	49.590	0.058	0.058	0.000	0.000	0.000	0.000
266	A	800	ILE	0	0.063	0.042	49.063	0.003	0.003	0.000	0.000	0.000	0.000
267	A	801	ARG	1	0.847	0.920	53.008	0.049	0.049	0.000	0.000	0.000	0.000
268	A	802	GLY	0	-0.001	-0.021	54.605	0.003	0.003	0.000	0.000	0.000	0.000
269	A	803	PHE	0	0.025	0.020	52.874	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	804	LEU	0	-0.063	-0.035	52.831	0.003	0.003	0.000	0.000	0.000	0.000
271	A	805	PRO	0	0.034	0.009	52.521	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	806	LEU	0	0.051	0.033	47.379	0.002	0.002	0.000	0.000	0.000	0.000
273	A	807	ARG	1	0.922	1.006	52.095	0.042	0.042	0.000	0.000	0.000	0.000
274	A	808	GLY	0	0.038	-0.030	54.964	0.000	0.000	0.000	0.000	0.000	0.000
275	A	809	MET	0	-0.123	-0.027	49.844	0.002	0.002	0.000	0.000	0.000	0.000
276	A	810	LEU	0	0.043	0.031	52.715	0.000	0.000	0.000	0.000	0.000	0.000
277	A	811	VAL	0	-0.062	-0.041	47.803	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	812	GLU	-1	-0.861	-0.928	50.996	-0.020	-0.020	0.000	0.000	0.000	0.000
279	A	813	GLU	-1	-0.808	-0.910	46.746	-0.020	-0.020	0.000	0.000	0.000	0.000
280	A	814	SER	0	-0.047	-0.032	50.446	0.001	0.001	0.000	0.000	0.000	0.000
281	A	815	GLU	-1	-0.913	-0.953	51.871	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	816	ASN	0	-0.064	-0.033	53.607	0.003	0.003	0.000	0.000	0.000	0.000
283	A	817	GLU	-1	-0.877	-0.928	53.786	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	818	TRP	0	0.025	-0.008	52.993	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	819	SER	0	0.013	0.006	48.913	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	820	VAL	0	-0.011	-0.007	48.026	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	821	LEU	0	-0.043	-0.022	47.788	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	822	HIS	0	-0.009	0.000	44.191	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	823	CYS	0	-0.051	-0.019	46.871	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	824	PHE	0	0.055	0.029	46.053	0.002	0.002	0.000	0.000	0.000	0.000
291	A	825	THR	0	-0.024	-0.027	50.346	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	826	ILE	0	-0.016	-0.010	49.324	0.000	0.000	0.000	0.000	0.000	0.000
293	A	827	TYR	0	0.042	0.019	53.269	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	828	ALA	0	0.035	-0.003	55.441	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	829	ALA	0	0.016	0.002	56.721	0.002	0.002	0.000	0.000	0.000	0.000
296	A	830	GLN	0	0.006	0.007	59.463	0.001	0.001	0.000	0.000	0.000	0.000
297	A	831	LYS	1	0.842	0.925	58.446	0.034	0.034	0.000	0.000	0.000	0.000
298	A	832	THR	0	0.071	0.039	57.490	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	833	ILE	0	-0.101	-0.048	52.198	0.000	0.000	0.000	0.000	0.000	0.000
300	A	834	VAL	0	0.088	0.069	53.589	0.000	0.000	0.000	0.000	0.000	0.000
301	A	835	VAL	0	-0.049	-0.041	48.386	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	836	ALA	0	0.041	0.026	48.565	0.001	0.001	0.000	0.000	0.000	0.000
303	A	837	ALA	0	0.001	0.012	42.951	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	838	SER	0	-0.023	-0.020	40.540	0.004	0.004	0.000	0.000	0.000	0.000
305	A	839	THR	0	-0.011	-0.017	38.570	0.004	0.004	0.000	0.000	0.000	0.000
306	A	840	ARG	1	0.929	0.943	40.472	0.008	0.008	0.000	0.000	0.000	0.000
307	A	841	LEU	0	0.038	0.017	33.944	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	842	GLU	-1	-0.830	-0.897	37.411	-0.076	-0.076	0.000	0.000	0.000	0.000
309	A	843	LYS	1	0.856	0.918	39.514	0.018	0.018	0.000	0.000	0.000	0.000
310	A	844	GLU	-1	-0.818	-0.898	39.603	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	845	LYS	1	0.862	0.931	34.178	0.077	0.077	0.000	0.000	0.000	0.000
312	A	846	TRP	0	0.010	-0.015	39.166	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	847	MET	0	-0.050	-0.015	42.224	0.000	0.000	0.000	0.000	0.000	0.000
314	A	848	GLN	0	-0.018	-0.004	37.410	0.001	0.001	0.000	0.000	0.000	0.000
315	A	849	ASP	-1	-0.766	-0.866	38.592	-0.078	-0.078	0.000	0.000	0.000	0.000
316	A	850	LEU	0	-0.034	-0.012	41.472	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	851	ASN	0	0.023	-0.002	45.227	0.000	0.000	0.000	0.000	0.000	0.000
318	A	852	ALA	0	-0.011	0.001	41.885	0.001	0.001	0.000	0.000	0.000	0.000
319	A	853	ALA	0	0.024	0.009	43.568	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	854	ILE	0	-0.020	-0.011	44.973	0.000	0.000	0.000	0.000	0.000	0.000
321	A	855	GLN	0	-0.047	-0.025	46.613	0.001	0.001	0.000	0.000	0.000	0.000
322	A	856	ALA	0	0.023	0.019	44.309	0.001	0.001	0.000	0.000	0.000	0.000
323	A	857	ALA	0	0.019	0.035	46.394	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	858	LYS	1	0.796	0.885	49.365	0.045	0.045	0.000	0.000	0.000	0.000
325	A	859	THR	0	0.035	0.024	51.177	0.001	0.001	0.000	0.000	0.000	0.000
326	A	860	ILE	0	-0.052	-0.032	54.080	0.002	0.002	0.000	0.000	0.000	0.000
327	A	861	GLY	0	0.000	-0.007	54.046	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	862	ASP	-1	-0.851	-0.916	54.280	-0.061	-0.061	0.000	0.000	0.000	0.000
329	A	863	SER	0	-0.078	-0.034	53.180	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	864	PRO	0	0.009	-0.013	54.415	0.003	0.003	0.000	0.000	0.000	0.000
331	A	865	PRO	0	0.012	0.023	55.171	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	866	VAL	0	0.035	0.017	52.171	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	867	LEU	0	-0.047	-0.012	55.271	0.004	0.004	0.000	0.000	0.000	0.000
334	A	868	LEU	0	-0.016	0.000	54.706	-0.002	-0.002	0.000	0.000	0.000	0.000
335	A	907	ASN	0	-0.040	-0.033	37.167	0.006	0.006	0.000	0.000	0.000	0.000
336	A	908	THR	0	0.115	0.067	37.175	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	909	THR	0	0.071	0.020	34.223	0.002	0.002	0.000	0.000	0.000	0.000
338	A	910	MET	0	0.032	0.034	36.877	0.008	0.008	0.000	0.000	0.000	0.000
339	A	911	HIS	0	-0.022	-0.022	40.177	0.012	0.012	0.000	0.000	0.000	0.000
340	A	912	VAL	0	-0.007	-0.012	34.777	0.006	0.006	0.000	0.000	0.000	0.000
341	A	913	CYS	0	-0.033	-0.007	37.840	0.005	0.005	0.000	0.000	0.000	0.000
342	A	914	TRP	0	0.014	0.004	39.533	0.008	0.008	0.000	0.000	0.000	0.000
343	A	915	TYR	0	-0.021	-0.012	40.534	0.007	0.007	0.000	0.000	0.000	0.000
344	A	916	ARG	1	0.783	0.892	32.873	0.120	0.120	0.000	0.000	0.000	0.000
345	A	917	ASN	0	-0.045	-0.016	39.278	0.005	0.005	0.000	0.000	0.000	0.000
346	A	918	THR	0	0.029	0.025	35.770	0.002	0.002	0.000	0.000	0.000	0.000
347	A	919	SER	0	0.018	-0.018	37.288	0.002	0.002	0.000	0.000	0.000	0.000
348	A	920	VAL	0	-0.060	-0.021	33.318	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	921	SER	0	-0.011	-0.040	33.674	0.004	0.004	0.000	0.000	0.000	0.000
350	A	922	ARG	1	0.852	0.890	34.183	0.101	0.101	0.000	0.000	0.000	0.000
351	A	923	ALA	0	0.026	0.008	31.366	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	924	ASP	-1	-0.823	-0.881	29.863	-0.136	-0.136	0.000	0.000	0.000	0.000
353	A	925	HIS	0	0.016	0.001	29.226	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	926	SER	0	0.034	0.018	28.862	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	927	ALA	0	0.001	0.009	25.526	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	928	ALA	0	-0.037	-0.014	24.849	-0.018	-0.018	0.000	0.000	0.000	0.000
357	A	929	VAL	0	-0.038	-0.019	25.618	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	930	GLU	-1	-0.820	-0.916	22.454	-0.351	-0.351	0.000	0.000	0.000	0.000
359	A	931	ASN	0	-0.091	-0.064	20.197	-0.073	-0.073	0.000	0.000	0.000	0.000
360	A	932	GLN	0	-0.003	0.008	21.543	-0.018	-0.018	0.000	0.000	0.000	0.000
361	A	933	LEU	0	0.001	0.009	16.506	-0.047	-0.047	0.000	0.000	0.000	0.000
362	A	934	SER	0	-0.045	-0.002	19.751	0.063	0.063	0.000	0.000	0.000	0.000
363	A	935	GLY	0	0.055	0.025	18.685	-0.077	-0.077	0.000	0.000	0.000	0.000
364	A	936	TYR	0	-0.020	0.000	18.861	0.071	0.071	0.000	0.000	0.000	0.000
365	A	937	LEU	0	-0.005	0.007	18.812	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	938	LEU	0	-0.039	-0.014	20.810	0.030	0.030	0.000	0.000	0.000	0.000
367	A	939	ARG	1	0.887	0.940	23.430	0.179	0.179	0.000	0.000	0.000	0.000
368	A	940	LYS	1	0.786	0.889	26.258	0.090	0.090	0.000	0.000	0.000	0.000
369	A	941	PHE	0	0.083	0.041	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	942	LYS	1	0.972	1.004	31.364	0.077	0.077	0.000	0.000	0.000	0.000
371	A	943	ASN	0	-0.078	-0.058	29.414	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	944	SER	0	-0.008	-0.008	30.921	-0.005	-0.005	0.000	0.000	0.000	0.000
373	A	945	ASN	0	-0.025	-0.001	32.511	0.005	0.005	0.000	0.000	0.000	0.000
374	A	946	GLY	0	0.052	0.042	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	947	TRP	0	-0.061	-0.050	23.431	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	948	GLN	0	0.072	0.059	27.627	-0.007	-0.007	0.000	0.000	0.000	0.000
377	A	949	LYS	1	0.873	0.936	20.368	0.424	0.424	0.000	0.000	0.000	0.000
378	A	950	LEU	0	-0.049	-0.017	24.763	0.017	0.017	0.000	0.000	0.000	0.000
379	A	951	TRP	0	0.045	0.023	20.793	-0.048	-0.048	0.000	0.000	0.000	0.000
380	A	952	VAL	0	-0.031	-0.025	22.846	0.030	0.030	0.000	0.000	0.000	0.000
381	A	953	VAL	0	0.016	0.011	23.012	-0.040	-0.040	0.000	0.000	0.000	0.000
382	A	954	PHE	0	-0.011	-0.010	22.490	0.043	0.043	0.000	0.000	0.000	0.000
383	A	955	THR	0	0.052	0.020	24.328	-0.017	-0.017	0.000	0.000	0.000	0.000
384	A	956	ASN	0	0.056	0.014	27.083	0.002	0.002	0.000	0.000	0.000	0.000
385	A	957	PHE	0	0.032	0.016	28.081	0.013	0.013	0.000	0.000	0.000	0.000
386	A	958	CYS	0	-0.057	-0.016	28.654	0.022	0.022	0.000	0.000	0.000	0.000
387	A	959	LEU	0	-0.002	0.017	24.081	-0.020	-0.020	0.000	0.000	0.000	0.000
388	A	960	PHE	0	0.012	-0.003	27.336	0.026	0.026	0.000	0.000	0.000	0.000
389	A	961	PHE	0	0.005	-0.014	26.337	-0.021	-0.021	0.000	0.000	0.000	0.000
390	A	962	TYR	0	0.083	0.050	27.670	0.020	0.020	0.000	0.000	0.000	0.000
391	A	963	LYS	1	0.863	0.936	28.072	0.220	0.220	0.000	0.000	0.000	0.000
392	A	964	THR	0	-0.024	-0.038	27.751	-0.011	-0.011	0.000	0.000	0.000	0.000
393	A	965	HIS	0	-0.019	-0.011	24.321	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	966	GLN	0	0.014	-0.008	26.309	-0.024	-0.024	0.000	0.000	0.000	0.000
395	A	967	ASP	-1	-0.778	-0.863	29.705	-0.235	-0.235	0.000	0.000	0.000	0.000
396	A	968	ASP	-1	-0.841	-0.916	31.767	-0.251	-0.251	0.000	0.000	0.000	0.000
397	A	969	TYR	0	0.007	-0.011	33.844	0.011	0.011	0.000	0.000	0.000	0.000
398	A	970	PRO	0	-0.021	0.020	31.696	-0.005	-0.005	0.000	0.000	0.000	0.000
399	A	971	LEU	0	-0.027	-0.029	32.280	0.016	0.016	0.000	0.000	0.000	0.000
400	A	972	ALA	0	-0.035	-0.017	32.399	0.015	0.015	0.000	0.000	0.000	0.000
401	A	973	SER	0	0.010	0.002	31.671	-0.012	-0.012	0.000	0.000	0.000	0.000
402	A	974	LEU	0	-0.044	-0.015	28.897	0.014	0.014	0.000	0.000	0.000	0.000
403	A	975	PRO	0	0.064	0.031	30.004	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	976	LEU	0	0.006	-0.003	25.819	0.011	0.011	0.000	0.000	0.000	0.000
405	A	977	LEU	0	0.036	0.026	29.689	0.006	0.006	0.000	0.000	0.000	0.000
406	A	978	GLY	0	0.045	0.027	31.106	0.009	0.009	0.000	0.000	0.000	0.000
407	A	979	TYR	0	-0.041	-0.019	28.288	0.011	0.011	0.000	0.000	0.000	0.000
408	A	980	SER	0	-0.010	-0.004	26.754	0.000	0.000	0.000	0.000	0.000	0.000
409	A	981	VAL	0	0.025	0.011	20.914	0.007	0.007	0.000	0.000	0.000	0.000
410	A	982	SER	0	-0.042	-0.013	22.736	0.021	0.021	0.000	0.000	0.000	0.000
411	A	983	LEU	0	0.096	0.048	18.238	-0.022	-0.022	0.000	0.000	0.000	0.000
412	A	984	PRO	0	-0.044	-0.025	22.403	0.011	0.011	0.000	0.000	0.000	0.000
413	A	985	ARG	1	0.849	0.899	24.971	0.027	0.027	0.000	0.000	0.000	0.000
414	A	986	GLU	-1	-0.825	-0.877	27.668	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	987	ALA	0	-0.054	-0.057	27.373	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	988	ASP	-1	-0.765	-0.860	29.341	-0.068	-0.068	0.000	0.000	0.000	0.000
417	A	989	SER	0	0.072	0.017	29.186	-0.009	-0.009	0.000	0.000	0.000	0.000
418	A	990	ILE	0	0.021	0.041	29.149	0.002	0.002	0.000	0.000	0.000	0.000
419	A	991	HIS	0	-0.015	-0.031	22.431	-0.026	-0.026	0.000	0.000	0.000	0.000
420	A	992	LYS	1	0.838	0.897	19.716	0.118	0.118	0.000	0.000	0.000	0.000
421	A	993	ASP	-1	-0.767	-0.856	16.850	-0.109	-0.109	0.000	0.000	0.000	0.000
422	A	994	TYR	0	0.052	0.037	12.343	-0.029	-0.029	0.000	0.000	0.000	0.000
423	A	995	VAL	0	0.011	0.001	16.552	-0.049	-0.049	0.000	0.000	0.000	0.000
424	A	996	PHE	0	0.001	0.007	18.173	0.043	0.043	0.000	0.000	0.000	0.000
425	A	997	LYS	1	0.882	0.935	20.934	0.048	0.048	0.000	0.000	0.000	0.000
426	A	998	LEU	0	0.000	0.011	23.782	0.003	0.003	0.000	0.000	0.000	0.000
427	A	999	GLN	0	0.014	0.011	26.865	0.010	0.010	0.000	0.000	0.000	0.000
428	A	1000	PHE	0	0.082	0.024	30.030	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	1001	LYS	1	0.949	0.973	33.273	0.057	0.057	0.000	0.000	0.000	0.000
430	A	1002	SER	0	0.038	0.021	35.943	0.002	0.002	0.000	0.000	0.000	0.000
431	A	1003	HIS	0	-0.035	-0.007	33.876	-0.005	-0.005	0.000	0.000	0.000	0.000
432	A	1004	VAL	0	-0.008	-0.008	29.579	-0.001	-0.001	0.000	0.000	0.000	0.000
433	A	1005	TYR	0	-0.007	0.000	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
434	A	1006	PHE	0	0.009	-0.016	25.155	0.006	0.006	0.000	0.000	0.000	0.000
435	A	1007	PHE	0	0.037	0.008	21.638	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	1008	ARG	1	0.817	0.916	16.104	0.329	0.329	0.000	0.000	0.000	0.000
437	A	1009	ALA	0	0.044	0.022	14.949	-0.020	-0.020	0.000	0.000	0.000	0.000
438	A	1010	GLU	-1	-0.868	-0.944	14.751	-0.467	-0.467	0.000	0.000	0.000	0.000
439	A	1011	SER	0	-0.009	-0.001	8.816	0.096	0.096	0.000	0.000	0.000	0.000
440	A	1012	LYS	1	0.900	0.932	6.949	0.066	0.066	0.000	0.000	0.000	0.000
441	A	1013	TYR	0	0.097	0.061	6.230	0.347	0.347	0.000	0.000	0.000	0.000
442	A	1014	THR	0	-0.003	-0.015	8.296	0.157	0.157	0.000	0.000	0.000	0.000
443	A	1015	PHE	0	-0.053	-0.033	11.441	0.142	0.142	0.000	0.000	0.000	0.000
444	A	1016	GLU	-1	-0.831	-0.920	8.958	-0.146	-0.146	0.000	0.000	0.000	0.000
445	A	1017	ARG	1	0.877	0.940	11.757	0.751	0.751	0.000	0.000	0.000	0.000
446	A	1018	TRP	0	0.036	0.008	13.563	0.079	0.079	0.000	0.000	0.000	0.000
447	A	1019	MET	0	-0.054	-0.032	16.073	0.064	0.064	0.000	0.000	0.000	0.000
448	A	1020	ASP	-1	-0.837	-0.888	15.454	-0.370	-0.370	0.000	0.000	0.000	0.000
449	A	1021	VAL	0	0.037	0.016	17.379	0.044	0.044	0.000	0.000	0.000	0.000
450	A	1022	ILE	0	-0.031	-0.012	19.587	0.037	0.037	0.000	0.000	0.000	0.000
451	A	1023	LYS	1	0.867	0.938	19.488	0.144	0.144	0.000	0.000	0.000	0.000
452	A	1024	ARG	1	0.805	0.892	16.657	0.340	0.340	0.000	0.000	0.000	0.000
453	A	1025	ALA	0	0.034	0.034	22.927	-0.002	-0.002	0.000	0.000	0.000	0.000
454	A	1026	SER	0	-0.050	-0.014	25.827	0.014	0.014	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:535:MET)