FMO DATABASE

FMODB ID: KGNV3

Calculation Name: 4C5E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4C5E

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ST83

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	440
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7808975.991431
FMO2-HF: Nuclear repulsion	7631315.607297
FMO2-HF: Total energy	-177660.384134
FMO2-MP2: Total energy	-178169.011991

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:534:HIS)

Summations of interaction energy for fragment #1(A:534:HIS)

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.
-10.018	-5.634	2.314	-2.584	-4.113	0.002

Interaction energy analysis for fragmet #1(A:534:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.006

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	536	TYR	0	-0.018	-0.007	3.016	-6.459	-3.674	1.596	-1.805	-2.576	-0.006
4	A	537	ASP	-1	-0.756	-0.884	5.270	-2.411	-2.196	-0.001	-0.012	-0.201	0.000
5	A	538	TRP	0	-0.005	-0.023	6.310	-0.223	-0.223	0.000	0.000	0.000	0.000
6	A	539	LEU	0	0.040	0.048	8.362	0.290	0.290	0.000	0.000	0.000	0.000
7	A	540	PRO	0	-0.035	-0.016	8.205	0.411	0.411	0.000	0.000	0.000	0.000
8	A	541	ARG	1	0.715	0.835	11.098	1.294	1.294	0.000	0.000	0.000	0.000
9	A	542	LEU	0	0.032	0.002	11.840	0.165	0.165	0.000	0.000	0.000	0.000
10	A	543	SER	0	-0.055	-0.027	12.975	0.153	0.153	0.000	0.000	0.000	0.000
11	A	544	LYS	1	0.892	0.955	14.935	1.203	1.203	0.000	0.000	0.000	0.000
12	A	545	GLU	-1	-0.866	-0.935	18.106	-0.533	-0.533	0.000	0.000	0.000	0.000
13	A	546	ASN	0	-0.059	-0.040	21.483	0.012	0.012	0.000	0.000	0.000	0.000
14	A	547	PHE	0	0.010	0.016	15.362	0.001	0.001	0.000	0.000	0.000	0.000
15	A	548	ASN	0	0.027	0.017	19.868	0.013	0.013	0.000	0.000	0.000	0.000
16	A	549	ALA	0	-0.016	-0.010	18.242	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	550	ALA	0	0.055	0.027	20.008	0.032	0.032	0.000	0.000	0.000	0.000
18	A	551	PRO	0	-0.007	-0.007	20.969	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	552	VAL	0	0.008	-0.016	20.367	0.029	0.029	0.000	0.000	0.000	0.000
20	A	553	THR	0	0.038	-0.001	22.910	0.023	0.023	0.000	0.000	0.000	0.000
21	A	554	CYS	0	-0.092	-0.026	24.903	0.006	0.006	0.000	0.000	0.000	0.000
22	A	555	PHE	0	0.004	0.001	21.538	0.015	0.015	0.000	0.000	0.000	0.000
23	A	556	PRO	0	0.017	-0.002	25.376	0.012	0.012	0.000	0.000	0.000	0.000
24	A	557	HIS	0	0.009	0.019	22.832	0.000	0.000	0.000	0.000	0.000	0.000
25	A	558	ALA	0	-0.053	-0.022	21.326	0.039	0.039	0.000	0.000	0.000	0.000
26	A	559	PRO	0	-0.005	-0.010	20.165	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	560	GLY	0	0.062	0.032	21.764	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	561	CYS	0	-0.048	0.000	24.172	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	562	GLU	-1	-0.863	-0.943	26.043	0.024	0.024	0.000	0.000	0.000	0.000
30	A	563	VAL	0	-0.038	-0.022	26.271	0.001	0.001	0.000	0.000	0.000	0.000
31	A	564	TRP	0	0.041	0.013	20.047	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	565	ASP	-1	-0.845	-0.911	26.679	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	566	ASN	0	-0.062	-0.043	28.118	0.001	0.001	0.000	0.000	0.000	0.000
34	A	567	LEU	0	-0.039	-0.016	22.975	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	568	GLY	0	0.023	-0.013	26.691	0.013	0.013	0.000	0.000	0.000	0.000
36	A	569	VAL	0	0.007	0.004	25.405	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	570	GLY	0	-0.018	-0.006	27.515	0.027	0.027	0.000	0.000	0.000	0.000
38	A	571	MET	0	-0.095	-0.014	26.661	0.014	0.014	0.000	0.000	0.000	0.000
39	A	572	LYS	1	0.843	0.905	27.401	0.216	0.216	0.000	0.000	0.000	0.000
40	A	573	VAL	0	0.000	0.008	22.612	0.023	0.023	0.000	0.000	0.000	0.000
41	A	574	GLU	-1	-0.741	-0.852	25.390	-0.149	-0.149	0.000	0.000	0.000	0.000
42	A	575	VAL	0	-0.040	-0.031	19.296	0.000	0.000	0.000	0.000	0.000	0.000
43	A	576	GLU	-1	-0.873	-0.935	15.732	-0.477	-0.477	0.000	0.000	0.000	0.000
44	A	577	ASN	0	-0.040	-0.015	19.901	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	578	THR	0	-0.007	-0.010	15.966	0.014	0.014	0.000	0.000	0.000	0.000
46	A	579	ASP	-1	-0.812	-0.875	18.812	-0.430	-0.430	0.000	0.000	0.000	0.000
47	A	580	CYS	0	-0.018	-0.005	21.977	0.033	0.033	0.000	0.000	0.000	0.000
48	A	581	ASP	-1	-0.816	-0.884	23.161	-0.229	-0.229	0.000	0.000	0.000	0.000
49	A	582	SER	0	-0.026	-0.019	23.605	0.003	0.003	0.000	0.000	0.000	0.000
50	A	583	ILE	0	-0.021	-0.023	25.928	0.023	0.023	0.000	0.000	0.000	0.000
51	A	584	GLU	-1	-0.778	-0.846	26.463	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	585	VAL	0	-0.018	-0.016	28.540	0.010	0.010	0.000	0.000	0.000	0.000
53	A	586	ILE	0	-0.033	-0.001	24.952	0.008	0.008	0.000	0.000	0.000	0.000
54	A	587	GLN	0	0.028	0.020	28.138	0.012	0.012	0.000	0.000	0.000	0.000
55	A	588	PRO	0	-0.006	-0.022	27.656	0.007	0.007	0.000	0.000	0.000	0.000
56	A	589	GLY	0	-0.005	0.003	25.953	0.005	0.005	0.000	0.000	0.000	0.000
57	A	590	GLN	0	-0.042	-0.013	25.294	0.013	0.013	0.000	0.000	0.000	0.000
58	A	591	THR	0	-0.029	-0.040	20.530	0.012	0.012	0.000	0.000	0.000	0.000
59	A	592	PRO	0	0.012	-0.016	19.685	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	593	THR	0	-0.024	-0.009	19.215	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	594	SER	0	0.023	-0.005	20.995	0.026	0.026	0.000	0.000	0.000	0.000
62	A	595	PHE	0	-0.037	-0.024	21.749	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	596	TRP	0	-0.026	-0.007	24.087	0.022	0.022	0.000	0.000	0.000	0.000
64	A	597	VAL	0	0.027	0.004	25.339	0.008	0.008	0.000	0.000	0.000	0.000
65	A	598	ALA	0	-0.009	-0.001	23.397	-0.023	-0.023	0.000	0.000	0.000	0.000
66	A	599	THR	0	-0.025	-0.024	25.340	0.046	0.046	0.000	0.000	0.000	0.000
67	A	600	ILE	0	0.015	0.008	22.661	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	601	LEU	0	-0.008	-0.007	23.026	0.041	0.041	0.000	0.000	0.000	0.000
69	A	602	GLU	-1	-0.837	-0.927	21.046	-0.587	-0.587	0.000	0.000	0.000	0.000
70	A	603	ILE	0	-0.020	-0.015	20.480	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	604	LYS	1	0.798	0.907	17.203	0.609	0.609	0.000	0.000	0.000	0.000
72	A	605	GLY	0	0.042	0.031	17.303	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	606	TYR	0	-0.012	-0.051	15.615	0.026	0.026	0.000	0.000	0.000	0.000
74	A	607	LYS	1	0.776	0.878	9.336	1.686	1.686	0.000	0.000	0.000	0.000
75	A	608	ALA	0	0.018	0.001	15.945	0.079	0.079	0.000	0.000	0.000	0.000
76	A	609	LEU	0	-0.006	0.018	17.389	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	610	MET	0	-0.013	-0.002	19.252	0.113	0.113	0.000	0.000	0.000	0.000
78	A	611	SER	0	0.000	-0.015	20.910	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	612	TYR	0	0.007	-0.016	19.790	0.038	0.038	0.000	0.000	0.000	0.000
80	A	613	GLU	-1	-0.751	-0.828	24.950	-0.265	-0.265	0.000	0.000	0.000	0.000
81	A	614	GLY	0	0.045	0.008	28.711	0.013	0.013	0.000	0.000	0.000	0.000
82	A	615	PHE	0	0.005	0.006	25.013	0.006	0.006	0.000	0.000	0.000	0.000
83	A	616	ASP	-1	-0.847	-0.902	28.857	-0.270	-0.270	0.000	0.000	0.000	0.000
84	A	617	THR	0	-0.069	-0.033	26.505	0.002	0.002	0.000	0.000	0.000	0.000
85	A	618	ASP	-1	-0.781	-0.889	23.559	-0.541	-0.541	0.000	0.000	0.000	0.000
86	A	619	SER	0	-0.040	-0.021	22.290	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	620	HIS	1	0.801	0.885	20.560	0.518	0.518	0.000	0.000	0.000	0.000
88	A	621	ASP	-1	-0.794	-0.866	20.541	-0.527	-0.527	0.000	0.000	0.000	0.000
89	A	622	PHE	0	-0.031	-0.023	15.986	-0.093	-0.093	0.000	0.000	0.000	0.000
90	A	623	TRP	0	0.018	0.009	13.442	0.079	0.079	0.000	0.000	0.000	0.000
91	A	624	VAL	0	-0.026	-0.008	13.772	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	625	ASN	0	0.045	0.020	9.688	-0.125	-0.125	0.000	0.000	0.000	0.000
93	A	626	LEU	0	0.049	0.019	14.012	0.092	0.092	0.000	0.000	0.000	0.000
94	A	627	CYS	0	-0.032	-0.008	16.552	0.039	0.039	0.000	0.000	0.000	0.000
95	A	628	ASN	0	-0.020	-0.005	12.871	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	629	ALA	0	0.022	0.026	14.110	0.015	0.015	0.000	0.000	0.000	0.000
97	A	630	GLU	-1	-0.731	-0.831	15.161	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	631	VAL	0	0.017	0.011	18.116	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	632	HIS	1	0.786	0.876	20.586	0.164	0.164	0.000	0.000	0.000	0.000
100	A	633	SER	0	0.044	0.004	24.241	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	634	VAL	0	0.013	0.004	27.819	0.003	0.003	0.000	0.000	0.000	0.000
102	A	635	GLY	0	0.029	0.014	30.149	0.013	0.013	0.000	0.000	0.000	0.000
103	A	636	TRP	0	-0.042	-0.010	24.403	0.014	0.014	0.000	0.000	0.000	0.000
104	A	637	CYS	0	-0.031	-0.022	26.703	0.019	0.019	0.000	0.000	0.000	0.000
105	A	638	ALA	0	0.051	0.027	29.079	0.013	0.013	0.000	0.000	0.000	0.000
106	A	639	THR	0	-0.093	-0.063	31.983	0.012	0.012	0.000	0.000	0.000	0.000
107	A	640	ARG	1	0.840	0.913	28.131	0.027	0.027	0.000	0.000	0.000	0.000
108	A	641	GLY	0	-0.018	0.002	31.558	0.007	0.007	0.000	0.000	0.000	0.000
109	A	642	LYS	1	0.785	0.898	24.814	0.074	0.074	0.000	0.000	0.000	0.000
110	A	643	PRO	0	-0.022	-0.006	30.132	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	644	LEU	0	-0.030	-0.010	27.657	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	645	ILE	0	-0.003	-0.010	26.721	0.010	0.010	0.000	0.000	0.000	0.000
113	A	646	PRO	0	0.037	0.014	27.038	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	647	PRO	0	-0.002	0.001	24.408	0.001	0.001	0.000	0.000	0.000	0.000
115	A	648	ARG	1	0.870	0.913	21.804	0.346	0.346	0.000	0.000	0.000	0.000
116	A	649	THR	0	-0.114	-0.070	24.936	0.002	0.002	0.000	0.000	0.000	0.000
117	A	650	ILE	0	-0.027	-0.011	27.565	0.010	0.010	0.000	0.000	0.000	0.000
118	A	651	GLU	-1	-0.857	-0.925	29.860	-0.205	-0.205	0.000	0.000	0.000	0.000
119	A	652	HIS	0	-0.063	-0.048	31.525	0.026	0.026	0.000	0.000	0.000	0.000
120	A	653	LYS	1	0.713	0.857	32.787	0.274	0.274	0.000	0.000	0.000	0.000
121	A	654	TYR	0	-0.010	-0.012	35.237	0.007	0.007	0.000	0.000	0.000	0.000
122	A	655	LYS	1	0.940	0.971	36.729	0.121	0.121	0.000	0.000	0.000	0.000
123	A	656	ASP	-1	-0.807	-0.897	38.346	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	657	TRP	0	0.032	0.008	32.065	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	658	LYS	1	0.816	0.905	36.421	0.100	0.100	0.000	0.000	0.000	0.000
126	A	659	ASP	-1	-0.845	-0.925	38.316	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	660	PHE	0	0.015	0.019	32.220	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	661	LEU	0	0.009	0.001	31.543	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	662	VAL	0	0.011	0.000	35.263	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	663	GLY	0	-0.010	0.008	38.403	0.002	0.002	0.000	0.000	0.000	0.000
131	A	664	ARG	1	0.785	0.870	30.285	0.256	0.256	0.000	0.000	0.000	0.000
132	A	665	LEU	0	-0.013	-0.017	31.163	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	666	SER	0	-0.033	-0.026	35.063	0.012	0.012	0.000	0.000	0.000	0.000
134	A	667	GLY	0	-0.034	-0.011	38.469	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	668	ALA	0	-0.030	-0.004	33.324	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	669	ARG	1	0.868	0.939	30.548	0.172	0.172	0.000	0.000	0.000	0.000
137	A	670	THR	0	0.032	-0.005	28.824	-0.014	-0.014	0.000	0.000	0.000	0.000
138	A	671	LEU	0	0.009	0.012	24.127	0.009	0.009	0.000	0.000	0.000	0.000
139	A	672	PRO	0	0.028	0.040	28.747	0.010	0.010	0.000	0.000	0.000	0.000
140	A	673	SER	0	0.016	-0.019	29.323	0.002	0.002	0.000	0.000	0.000	0.000
141	A	674	ASN	0	0.000	0.010	29.286	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	675	PHE	0	0.010	0.013	22.652	0.019	0.019	0.000	0.000	0.000	0.000
143	A	676	TYR	0	0.039	-0.010	20.586	0.020	0.020	0.000	0.000	0.000	0.000
144	A	677	ASN	0	-0.004	0.002	24.474	0.013	0.013	0.000	0.000	0.000	0.000
145	A	678	LYS	1	0.858	0.923	27.127	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	679	ILE	0	0.038	0.028	20.527	0.015	0.015	0.000	0.000	0.000	0.000
147	A	680	ASN	0	-0.032	-0.023	23.060	0.053	0.053	0.000	0.000	0.000	0.000
148	A	681	ASP	-1	-0.823	-0.899	24.040	0.144	0.144	0.000	0.000	0.000	0.000
149	A	682	SER	0	-0.027	0.002	24.118	0.014	0.014	0.000	0.000	0.000	0.000
150	A	683	LEU	0	-0.007	-0.017	18.771	0.016	0.016	0.000	0.000	0.000	0.000
151	A	684	GLN	0	-0.074	-0.022	22.647	0.076	0.076	0.000	0.000	0.000	0.000
152	A	685	SER	0	-0.054	-0.044	23.569	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	686	ARG	1	0.787	0.855	25.475	-0.219	-0.219	0.000	0.000	0.000	0.000
154	A	687	PHE	0	-0.007	-0.002	26.059	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	688	ARG	1	0.818	0.884	26.381	-0.287	-0.287	0.000	0.000	0.000	0.000
156	A	689	LEU	0	-0.005	-0.017	22.196	0.009	0.009	0.000	0.000	0.000	0.000
157	A	690	GLY	0	0.008	0.005	26.222	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	691	LEU	0	-0.018	0.008	28.989	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	692	ASN	0	0.002	-0.014	29.392	0.038	0.038	0.000	0.000	0.000	0.000
160	A	693	LEU	0	0.007	-0.007	27.797	-0.020	-0.020	0.000	0.000	0.000	0.000
161	A	694	GLU	-1	-0.699	-0.810	31.461	0.208	0.208	0.000	0.000	0.000	0.000
162	A	695	CYS	0	-0.053	-0.022	28.035	0.007	0.007	0.000	0.000	0.000	0.000
163	A	696	VAL	0	0.037	0.021	28.609	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	697	ASP	-1	-0.781	-0.859	28.222	0.314	0.314	0.000	0.000	0.000	0.000
165	A	698	LYS	1	0.811	0.889	21.543	-0.530	-0.530	0.000	0.000	0.000	0.000
166	A	699	ASP	-1	-0.889	-0.941	26.252	0.351	0.351	0.000	0.000	0.000	0.000
167	A	700	ARG	1	0.854	0.924	28.626	-0.205	-0.205	0.000	0.000	0.000	0.000
168	A	701	ILE	0	0.054	0.026	28.894	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	702	SER	0	-0.041	-0.006	31.580	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	703	GLN	0	-0.099	-0.070	33.351	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	704	VAL	0	-0.048	-0.015	32.597	0.011	0.011	0.000	0.000	0.000	0.000
172	A	705	ARG	1	0.837	0.907	29.768	-0.305	-0.305	0.000	0.000	0.000	0.000
173	A	706	LEU	0	-0.006	0.011	31.370	0.009	0.009	0.000	0.000	0.000	0.000
174	A	707	ALA	0	0.007	-0.005	27.035	0.016	0.016	0.000	0.000	0.000	0.000
175	A	708	THR	0	-0.012	-0.003	27.120	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	709	VAL	0	0.003	0.016	23.834	0.052	0.052	0.000	0.000	0.000	0.000
177	A	710	THR	0	-0.031	-0.018	22.256	0.021	0.021	0.000	0.000	0.000	0.000
178	A	711	LYS	1	0.891	0.944	14.713	-1.150	-1.150	0.000	0.000	0.000	0.000
179	A	712	ILE	0	0.044	0.035	19.590	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	713	VAL	0	-0.043	-0.036	13.262	0.112	0.112	0.000	0.000	0.000	0.000
181	A	714	GLY	0	0.038	0.026	16.710	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	715	LYS	1	0.841	0.913	17.901	-0.283	-0.283	0.000	0.000	0.000	0.000
183	A	716	ARG	1	0.795	0.893	16.326	-0.568	-0.568	0.000	0.000	0.000	0.000
184	A	717	LEU	0	0.020	0.000	19.402	0.080	0.080	0.000	0.000	0.000	0.000
185	A	718	PHE	0	-0.041	-0.028	17.608	0.011	0.011	0.000	0.000	0.000	0.000
186	A	719	LEU	0	0.012	0.010	20.580	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	720	ARG	1	0.834	0.909	19.406	-0.688	-0.688	0.000	0.000	0.000	0.000
188	A	721	TYR	0	0.045	-0.002	24.660	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	722	PHE	0	-0.012	-0.007	27.638	0.014	0.014	0.000	0.000	0.000	0.000
190	A	723	ASP	-1	-0.951	-0.987	30.791	0.265	0.265	0.000	0.000	0.000	0.000
191	A	724	SER	0	-0.066	-0.026	27.712	0.001	0.001	0.000	0.000	0.000	0.000
192	A	725	ASP	-1	-0.882	-0.936	24.875	0.497	0.497	0.000	0.000	0.000	0.000
193	A	726	ASP	-1	-0.768	-0.850	21.700	0.648	0.648	0.000	0.000	0.000	0.000
194	A	727	GLY	0	-0.020	-0.042	22.212	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	728	PHE	0	0.000	0.006	19.905	0.022	0.022	0.000	0.000	0.000	0.000
196	A	729	TRP	0	-0.031	-0.004	14.660	0.040	0.040	0.000	0.000	0.000	0.000
197	A	730	CYS	0	0.030	0.011	19.343	-0.052	-0.052	0.000	0.000	0.000	0.000
198	A	731	HIS	0	0.061	0.035	20.416	0.013	0.013	0.000	0.000	0.000	0.000
199	A	732	GLU	-1	-0.739	-0.850	22.691	0.252	0.252	0.000	0.000	0.000	0.000
200	A	733	ASP	-1	-0.802	-0.892	25.559	0.136	0.136	0.000	0.000	0.000	0.000
201	A	734	SER	0	-0.015	-0.002	24.968	-0.030	-0.030	0.000	0.000	0.000	0.000
202	A	735	PRO	0	0.023	0.007	27.088	0.005	0.005	0.000	0.000	0.000	0.000
203	A	736	ILE	0	-0.013	-0.008	24.856	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	737	ILE	0	-0.013	-0.002	26.544	0.019	0.019	0.000	0.000	0.000	0.000
205	A	738	HIS	1	0.847	0.924	29.763	-0.214	-0.214	0.000	0.000	0.000	0.000
206	A	739	PRO	0	0.036	0.028	33.072	0.016	0.016	0.000	0.000	0.000	0.000
207	A	740	VAL	0	-0.021	-0.013	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	741	GLY	0	0.033	0.012	37.256	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	742	TRP	0	-0.017	0.001	36.526	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	743	ALA	0	0.015	-0.007	37.791	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	744	THR	0	0.023	-0.003	39.607	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	745	THR	0	-0.061	-0.027	42.386	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	746	VAL	0	-0.037	-0.023	40.091	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	747	GLY	0	-0.006	-0.005	42.977	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	748	HIS	0	-0.037	-0.024	35.523	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	749	ASN	0	-0.023	-0.012	38.206	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	750	LEU	0	0.018	0.011	36.425	0.009	0.009	0.000	0.000	0.000	0.000
218	A	751	ALA	0	0.002	0.013	34.553	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	752	ALA	0	0.018	-0.004	34.936	0.017	0.017	0.000	0.000	0.000	0.000
220	A	753	PRO	0	0.031	0.008	34.954	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	754	GLN	0	0.012	0.000	37.938	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	755	ASP	-1	-0.871	-0.925	40.609	0.194	0.194	0.000	0.000	0.000	0.000
223	A	756	TYR	0	-0.011	-0.042	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	757	LEU	0	-0.027	-0.017	39.614	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	758	GLU	-1	-0.937	-0.976	42.456	0.150	0.150	0.000	0.000	0.000	0.000
226	A	759	ARG	1	0.773	0.862	39.082	-0.202	-0.202	0.000	0.000	0.000	0.000
227	A	760	MET	0	-0.072	-0.013	40.470	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	761	LEU	0	-0.045	-0.017	44.247	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	762	ALA	0	-0.063	-0.021	47.759	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	770	VAL	0	-0.026	-0.024	41.087	0.001	0.001	0.000	0.000	0.000	0.000
231	A	771	HIS	0	-0.027	-0.025	39.214	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	772	GLU	-1	-0.881	-0.943	37.645	0.200	0.200	0.000	0.000	0.000	0.000
233	A	773	ASP	-1	-0.873	-0.915	33.189	0.302	0.302	0.000	0.000	0.000	0.000
234	A	774	ASP	-1	-0.733	-0.831	33.951	0.225	0.225	0.000	0.000	0.000	0.000
235	A	775	ALA	0	-0.023	-0.009	32.011	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	776	THR	0	0.026	0.005	34.010	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	777	ILE	0	0.041	-0.005	35.364	0.010	0.010	0.000	0.000	0.000	0.000
238	A	778	GLU	-1	-0.895	-0.951	36.007	0.128	0.128	0.000	0.000	0.000	0.000
239	A	779	LEU	0	-0.059	-0.007	31.297	0.000	0.000	0.000	0.000	0.000	0.000
240	A	780	PHE	0	-0.031	-0.011	30.452	0.019	0.019	0.000	0.000	0.000	0.000
241	A	781	LYS	1	0.876	0.951	28.795	-0.126	-0.126	0.000	0.000	0.000	0.000
242	A	782	MET	0	-0.022	-0.003	32.704	0.006	0.006	0.000	0.000	0.000	0.000
243	A	783	ASN	0	-0.077	-0.047	35.685	0.003	0.003	0.000	0.000	0.000	0.000
244	A	784	PHE	0	-0.033	-0.018	37.430	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	785	THR	0	-0.015	-0.021	40.033	0.008	0.008	0.000	0.000	0.000	0.000
246	A	786	PHE	0	0.038	-0.014	39.998	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	787	ASP	-1	-0.879	-0.941	44.740	0.072	0.072	0.000	0.000	0.000	0.000
248	A	788	GLU	-1	-0.876	-0.903	44.105	0.053	0.053	0.000	0.000	0.000	0.000
249	A	789	TYR	0	-0.085	-0.061	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	790	TYR	0	0.010	0.006	49.099	0.000	0.000	0.000	0.000	0.000	0.000
251	A	791	SER	0	0.047	0.012	50.260	0.002	0.002	0.000	0.000	0.000	0.000
252	A	792	ASP	-1	-0.873	-0.940	50.362	0.077	0.077	0.000	0.000	0.000	0.000
253	A	793	GLY	0	0.045	0.033	47.729	0.005	0.005	0.000	0.000	0.000	0.000
254	A	794	LYS	1	0.853	0.910	48.207	-0.056	-0.056	0.000	0.000	0.000	0.000
255	A	795	THR	0	0.050	0.049	45.884	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	796	ASN	0	-0.079	-0.066	49.318	0.001	0.001	0.000	0.000	0.000	0.000
257	A	797	SER	0	0.000	-0.010	46.588	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	798	PHE	0	0.054	0.006	42.828	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	799	VAL	0	-0.014	-0.022	47.169	0.002	0.002	0.000	0.000	0.000	0.000
260	A	800	GLU	-1	-0.789	-0.901	47.086	0.066	0.066	0.000	0.000	0.000	0.000
261	A	801	GLY	0	-0.036	-0.015	46.911	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	802	MET	0	-0.075	-0.005	46.484	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	803	LYS	1	0.838	0.913	43.984	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	804	LEU	0	-0.041	-0.020	39.529	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	805	GLU	-1	-0.713	-0.840	37.665	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	806	ALA	0	0.014	0.002	34.813	0.003	0.003	0.000	0.000	0.000	0.000
267	A	807	VAL	0	-0.002	0.001	28.454	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	808	ASP	-1	-0.784	-0.870	29.741	0.114	0.114	0.000	0.000	0.000	0.000
269	A	809	PRO	0	-0.005	-0.006	28.166	0.004	0.004	0.000	0.000	0.000	0.000
270	A	810	LEU	0	-0.016	-0.011	26.544	0.027	0.027	0.000	0.000	0.000	0.000
271	A	811	ASN	0	0.016	0.019	25.416	0.005	0.005	0.000	0.000	0.000	0.000
272	A	812	LEU	0	0.057	0.037	23.543	-0.024	-0.024	0.000	0.000	0.000	0.000
273	A	813	SER	0	-0.004	0.010	24.593	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	814	SER	0	-0.074	-0.053	26.236	-0.019	-0.019	0.000	0.000	0.000	0.000
275	A	815	ILE	0	0.013	0.001	29.945	0.010	0.010	0.000	0.000	0.000	0.000
276	A	816	CYS	0	-0.047	-0.015	32.987	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	817	PRO	0	0.011	0.005	35.815	0.004	0.004	0.000	0.000	0.000	0.000
278	A	818	ALA	0	0.017	0.019	37.605	0.006	0.006	0.000	0.000	0.000	0.000
279	A	819	THR	0	-0.028	-0.024	39.667	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	820	VAL	0	0.012	0.003	41.521	0.008	0.008	0.000	0.000	0.000	0.000
281	A	821	MET	0	-0.070	-0.029	41.207	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	822	ALA	0	0.012	0.000	43.388	0.000	0.000	0.000	0.000	0.000	0.000
283	A	823	VAL	0	-0.043	-0.011	43.399	0.004	0.004	0.000	0.000	0.000	0.000
284	A	824	LEU	0	-0.065	-0.023	40.600	0.003	0.003	0.000	0.000	0.000	0.000
285	A	825	LYS	1	0.841	0.929	44.639	-0.094	-0.094	0.000	0.000	0.000	0.000
286	A	826	PHE	0	-0.013	-0.017	43.249	0.005	0.005	0.000	0.000	0.000	0.000
287	A	827	GLY	0	0.051	0.029	42.907	0.001	0.001	0.000	0.000	0.000	0.000
288	A	828	TYR	0	-0.028	0.001	36.427	0.001	0.001	0.000	0.000	0.000	0.000
289	A	829	MET	0	-0.017	0.001	39.945	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	830	MET	0	-0.015	0.021	36.660	0.007	0.007	0.000	0.000	0.000	0.000
291	A	831	ILE	0	0.013	-0.003	36.365	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	832	ARG	1	0.813	0.881	37.316	-0.074	-0.074	0.000	0.000	0.000	0.000
293	A	833	ILE	0	0.026	0.020	33.232	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	834	ASP	-1	-0.723	-0.822	36.686	0.047	0.047	0.000	0.000	0.000	0.000
295	A	835	SER	0	0.015	0.004	34.008	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	836	TYR	0	-0.082	-0.043	31.137	0.002	0.002	0.000	0.000	0.000	0.000
297	A	837	GLN	0	0.011	-0.006	36.101	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	838	PRO	0	-0.019	-0.011	38.154	0.006	0.006	0.000	0.000	0.000	0.000
299	A	839	ASP	-1	-0.726	-0.823	38.345	0.127	0.127	0.000	0.000	0.000	0.000
300	A	840	ALA	0	-0.053	-0.031	40.583	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	841	SER	0	-0.119	-0.076	39.578	0.003	0.003	0.000	0.000	0.000	0.000
302	A	842	GLY	0	0.039	0.029	39.782	0.003	0.003	0.000	0.000	0.000	0.000
303	A	843	SER	0	-0.112	-0.061	35.381	0.010	0.010	0.000	0.000	0.000	0.000
304	A	844	ASP	-1	-0.745	-0.883	33.925	0.124	0.124	0.000	0.000	0.000	0.000
305	A	845	TRP	0	-0.028	-0.013	34.718	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	846	PHE	0	0.041	0.009	29.991	0.013	0.013	0.000	0.000	0.000	0.000
307	A	847	CYS	0	-0.022	0.001	34.404	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	848	TYR	0	0.009	-0.011	31.582	0.008	0.008	0.000	0.000	0.000	0.000
309	A	849	HIS	0	0.040	0.008	36.288	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	850	GLU	-1	-0.789	-0.860	38.483	0.054	0.054	0.000	0.000	0.000	0.000
311	A	851	LYS	1	0.849	0.922	39.681	-0.066	-0.066	0.000	0.000	0.000	0.000
312	A	852	SER	0	-0.019	0.013	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	853	PRO	0	0.041	0.019	31.977	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	854	CYS	0	-0.036	-0.012	29.727	-0.015	-0.015	0.000	0.000	0.000	0.000
315	A	855	ILE	0	0.011	0.028	33.050	0.001	0.001	0.000	0.000	0.000	0.000
316	A	856	PHE	0	-0.011	-0.020	33.045	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	857	PRO	0	0.015	0.022	39.165	0.004	0.004	0.000	0.000	0.000	0.000
318	A	858	ALA	0	0.019	0.001	41.883	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	859	GLY	0	-0.019	-0.011	42.391	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	860	PHE	0	0.005	0.003	35.200	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	861	CYS	0	0.002	-0.011	36.525	-0.010	-0.010	0.000	0.000	0.000	0.000
322	A	862	SER	0	-0.042	-0.017	38.471	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	863	VAL	0	-0.048	-0.019	41.687	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	864	ASN	0	-0.033	-0.018	37.174	-0.013	-0.013	0.000	0.000	0.000	0.000
325	A	865	ASN	0	-0.034	-0.006	37.302	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	866	ILE	0	0.025	0.024	33.238	-0.013	-0.013	0.000	0.000	0.000	0.000
327	A	867	SER	0	-0.015	-0.013	33.565	0.003	0.003	0.000	0.000	0.000	0.000
328	A	868	VAL	0	-0.014	0.002	34.162	0.003	0.003	0.000	0.000	0.000	0.000
329	A	869	THR	0	-0.016	0.003	32.994	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	870	PRO	0	0.008	0.005	35.345	0.004	0.004	0.000	0.000	0.000	0.000
331	A	871	PRO	0	0.024	0.006	37.915	0.006	0.006	0.000	0.000	0.000	0.000
332	A	872	ASN	0	0.027	0.010	39.362	-0.008	-0.008	0.000	0.000	0.000	0.000
333	A	873	GLY	0	-0.015	0.000	40.438	0.001	0.001	0.000	0.000	0.000	0.000
334	A	874	TYR	0	-0.130	-0.087	41.708	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	875	ASP	-1	-0.770	-0.871	40.285	-0.028	-0.028	0.000	0.000	0.000	0.000
336	A	876	SER	0	0.049	0.017	38.013	0.000	0.000	0.000	0.000	0.000	0.000
337	A	877	ARG	1	0.778	0.873	40.456	0.031	0.031	0.000	0.000	0.000	0.000
338	A	878	THR	0	-0.046	-0.032	43.781	0.000	0.000	0.000	0.000	0.000	0.000
339	A	879	PHE	0	0.009	0.009	41.658	0.003	0.003	0.000	0.000	0.000	0.000
340	A	880	THR	0	0.011	0.007	44.263	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	881	TRP	0	0.008	-0.018	41.508	0.004	0.004	0.000	0.000	0.000	0.000
342	A	882	GLU	-1	-0.826	-0.890	46.645	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	883	GLY	0	-0.018	-0.010	49.630	0.002	0.002	0.000	0.000	0.000	0.000
344	A	884	TYR	0	-0.002	-0.036	43.059	0.003	0.003	0.000	0.000	0.000	0.000
345	A	885	LEU	0	-0.002	0.009	47.720	0.004	0.004	0.000	0.000	0.000	0.000
346	A	886	ARG	1	0.804	0.890	50.036	0.005	0.005	0.000	0.000	0.000	0.000
347	A	887	ASP	-1	-0.856	-0.901	49.570	0.009	0.009	0.000	0.000	0.000	0.000
348	A	888	THR	0	-0.083	-0.061	46.993	0.004	0.004	0.000	0.000	0.000	0.000
349	A	889	GLY	0	-0.027	-0.001	50.460	0.003	0.003	0.000	0.000	0.000	0.000
350	A	890	ALA	0	-0.019	0.005	49.142	0.002	0.002	0.000	0.000	0.000	0.000
351	A	891	VAL	0	-0.007	-0.018	50.190	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	892	ALA	0	0.000	0.004	47.200	0.003	0.003	0.000	0.000	0.000	0.000
353	A	893	ALA	0	0.020	0.011	44.832	0.000	0.000	0.000	0.000	0.000	0.000
354	A	894	GLY	0	0.005	-0.003	46.707	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	895	GLN	0	0.051	-0.002	45.164	0.002	0.002	0.000	0.000	0.000	0.000
356	A	896	HIS	0	0.009	0.010	46.429	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	897	LEU	0	-0.032	-0.001	45.795	0.002	0.002	0.000	0.000	0.000	0.000
358	A	898	PHE	0	-0.006	0.002	40.607	0.005	0.005	0.000	0.000	0.000	0.000
359	A	899	HIS	0	-0.036	-0.019	41.954	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	900	ARG	1	0.826	0.901	34.208	-0.009	-0.009	0.000	0.000	0.000	0.000
361	A	901	ILE	0	0.039	0.026	38.910	-0.008	-0.008	0.000	0.000	0.000	0.000
362	A	902	ILE	0	-0.026	-0.029	36.607	0.003	0.003	0.000	0.000	0.000	0.000
363	A	903	PRO	0	-0.003	0.016	34.022	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	904	ASP	-1	-0.905	-0.953	35.073	-0.082	-0.082	0.000	0.000	0.000	0.000
365	A	905	HIS	0	-0.037	-0.040	30.190	-0.017	-0.017	0.000	0.000	0.000	0.000
366	A	906	GLY	0	0.064	0.037	29.348	-0.007	-0.007	0.000	0.000	0.000	0.000
367	A	907	PHE	0	-0.007	-0.014	23.581	-0.033	-0.033	0.000	0.000	0.000	0.000
368	A	908	GLU	-1	-0.885	-0.969	26.596	-0.249	-0.249	0.000	0.000	0.000	0.000
369	A	909	VAL	0	-0.049	-0.039	26.008	-0.014	-0.014	0.000	0.000	0.000	0.000
370	A	910	GLY	0	-0.005	0.002	23.668	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	911	MET	0	-0.074	0.017	22.157	-0.046	-0.046	0.000	0.000	0.000	0.000
372	A	912	SER	0	0.015	0.007	16.613	-0.026	-0.026	0.000	0.000	0.000	0.000
373	A	913	LEU	0	-0.023	-0.022	17.704	0.011	0.011	0.000	0.000	0.000	0.000
374	A	914	GLU	-1	-0.721	-0.842	12.770	-0.374	-0.374	0.000	0.000	0.000	0.000
375	A	915	CYS	0	-0.020	-0.008	15.777	0.034	0.034	0.000	0.000	0.000	0.000
376	A	916	ALA	0	0.022	0.015	15.547	0.055	0.055	0.000	0.000	0.000	0.000
377	A	917	ASP	-1	-0.818	-0.894	15.008	0.258	0.258	0.000	0.000	0.000	0.000
378	A	918	LEU	0	-0.015	-0.031	16.900	0.067	0.067	0.000	0.000	0.000	0.000
379	A	919	MET	0	-0.037	-0.002	19.002	-0.008	-0.008	0.000	0.000	0.000	0.000
380	A	920	ASP	-1	-0.807	-0.868	13.884	1.043	1.043	0.000	0.000	0.000	0.000
381	A	921	PRO	0	0.038	0.033	14.850	0.117	0.117	0.000	0.000	0.000	0.000
382	A	922	ARG	1	0.762	0.837	10.659	-1.299	-1.299	0.000	0.000	0.000	0.000
383	A	923	LEU	0	-0.057	-0.018	9.616	0.290	0.290	0.000	0.000	0.000	0.000
384	A	924	VAL	0	0.027	-0.007	11.147	-0.152	-0.152	0.000	0.000	0.000	0.000
385	A	925	CYS	0	-0.047	-0.007	11.015	0.177	0.177	0.000	0.000	0.000	0.000
386	A	926	VAL	0	0.000	-0.003	10.587	-0.078	-0.078	0.000	0.000	0.000	0.000
387	A	927	ALA	0	-0.027	-0.004	13.545	0.054	0.054	0.000	0.000	0.000	0.000
388	A	928	THR	0	-0.003	-0.026	17.180	-0.084	-0.084	0.000	0.000	0.000	0.000
389	A	929	VAL	0	-0.007	0.006	20.167	0.054	0.054	0.000	0.000	0.000	0.000
390	A	930	ALA	0	0.021	0.013	23.801	-0.021	-0.021	0.000	0.000	0.000	0.000
391	A	931	ARG	1	0.807	0.868	25.565	0.116	0.116	0.000	0.000	0.000	0.000
392	A	932	VAL	0	0.028	0.028	28.511	0.008	0.008	0.000	0.000	0.000	0.000
393	A	933	VAL	0	-0.031	-0.019	30.940	-0.004	-0.004	0.000	0.000	0.000	0.000
394	A	934	GLY	0	0.041	0.026	34.275	0.014	0.014	0.000	0.000	0.000	0.000
395	A	935	ARG	1	0.704	0.810	32.897	-0.014	-0.014	0.000	0.000	0.000	0.000
396	A	936	LEU	0	-0.017	0.014	30.256	0.008	0.008	0.000	0.000	0.000	0.000
397	A	937	LEU	0	-0.008	-0.004	25.964	-0.023	-0.023	0.000	0.000	0.000	0.000
398	A	938	LYS	1	0.768	0.879	25.226	0.166	0.166	0.000	0.000	0.000	0.000
399	A	939	VAL	0	-0.001	-0.010	20.172	-0.041	-0.041	0.000	0.000	0.000	0.000
400	A	940	HIS	1	0.861	0.932	19.436	0.304	0.304	0.000	0.000	0.000	0.000
401	A	941	PHE	0	0.054	0.023	15.276	-0.071	-0.071	0.000	0.000	0.000	0.000
402	A	942	ASP	-1	-0.752	-0.854	14.443	-0.721	-0.721	0.000	0.000	0.000	0.000
403	A	943	GLY	0	-0.055	-0.045	14.629	-0.046	-0.046	0.000	0.000	0.000	0.000
404	A	944	TRP	0	-0.012	0.009	11.963	0.039	0.039	0.000	0.000	0.000	0.000
405	A	945	THR	0	-0.029	-0.059	17.480	-0.038	-0.038	0.000	0.000	0.000	0.000
406	A	946	ASP	-1	-0.824	-0.931	20.982	-0.174	-0.174	0.000	0.000	0.000	0.000
407	A	947	GLU	-1	-0.923	-0.917	22.380	-0.046	-0.046	0.000	0.000	0.000	0.000
408	A	948	TYR	0	-0.004	0.002	18.186	0.041	0.041	0.000	0.000	0.000	0.000
409	A	949	ASP	-1	-0.789	-0.886	20.087	-0.154	-0.154	0.000	0.000	0.000	0.000
410	A	950	GLN	0	0.017	-0.005	19.367	0.075	0.075	0.000	0.000	0.000	0.000
411	A	951	TRP	0	-0.038	-0.025	23.581	-0.041	-0.041	0.000	0.000	0.000	0.000
412	A	952	LEU	0	-0.015	-0.009	22.077	0.029	0.029	0.000	0.000	0.000	0.000
413	A	953	ASP	-1	-0.759	-0.864	26.696	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	954	CYS	0	-0.013	0.002	27.657	0.008	0.008	0.000	0.000	0.000	0.000
415	A	955	GLU	-1	-0.805	-0.896	28.006	0.011	0.011	0.000	0.000	0.000	0.000
416	A	956	SER	0	-0.063	-0.027	24.592	0.038	0.038	0.000	0.000	0.000	0.000
417	A	957	ALA	0	0.037	0.020	24.587	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	958	ASP	-1	-0.820	-0.887	20.814	0.366	0.366	0.000	0.000	0.000	0.000
419	A	959	ILE	0	-0.010	0.009	19.921	-0.003	-0.003	0.000	0.000	0.000	0.000
420	A	960	TYR	0	-0.029	-0.037	16.968	0.067	0.067	0.000	0.000	0.000	0.000
421	A	961	PRO	0	0.031	0.031	18.457	-0.059	-0.059	0.000	0.000	0.000	0.000
422	A	962	VAL	0	0.011	0.004	13.989	0.015	0.015	0.000	0.000	0.000	0.000
423	A	963	GLY	0	-0.002	-0.011	12.227	-0.025	-0.025	0.000	0.000	0.000	0.000
424	A	964	TRP	0	0.038	0.016	13.009	0.127	0.127	0.000	0.000	0.000	0.000
425	A	965	CYS	0	-0.056	-0.025	10.094	0.192	0.192	0.000	0.000	0.000	0.000
426	A	966	VAL	0	-0.031	-0.009	8.120	0.233	0.233	0.000	0.000	0.000	0.000
427	A	967	LEU	0	-0.037	-0.005	10.408	0.143	0.143	0.000	0.000	0.000	0.000
428	A	968	VAL	0	-0.045	-0.025	13.927	0.076	0.076	0.000	0.000	0.000	0.000
429	A	969	ASN	0	-0.058	-0.017	10.138	0.369	0.369	0.000	0.000	0.000	0.000
430	A	970	HIS	1	0.868	0.934	10.237	-1.157	-1.157	0.000	0.000	0.000	0.000
431	A	971	LYS	1	0.787	0.872	2.680	-7.769	-6.385	0.719	-0.767	-1.336	0.008
432	A	972	LEU	0	0.001	0.009	7.076	-0.418	-0.418	0.000	0.000	0.000	0.000
433	A	973	GLU	-1	-0.796	-0.887	6.551	2.195	2.195	0.000	0.000	0.000	0.000
434	A	974	GLY	0	0.026	-0.005	7.585	-0.327	-0.327	0.000	0.000	0.000	0.000
435	A	975	PRO	0	-0.017	-0.003	8.983	0.154	0.154	0.000	0.000	0.000	0.000
436	A	976	PRO	0	0.007	0.031	10.021	-0.343	-0.343	0.000	0.000	0.000	0.000
437	A	977	ARG	1	0.861	0.915	5.183	2.783	2.783	0.000	0.000	0.000	0.000
438	A	978	VAL	0	0.040	0.014	12.073	0.134	0.134	0.000	0.000	0.000	0.000
439	A	979	ALA	0	-0.001	0.002	15.855	-0.044	-0.044	0.000	0.000	0.000	0.000
440	A	980	HIS	0	-0.013	0.010	16.891	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:534:HIS)