FMO DATABASE

FMODB ID: K99Y3

Calculation Name: 5GVB-A-Xray372

Preferred Name: WD repeat and HMG-box DNA-binding protein 1

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5GVB

Chain ID: A

ChEMBL ID: CHEMBL4295681

UniProt ID: O75717

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	401
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6736926.245952
FMO2-HF: Nuclear repulsion	6576513.413077
FMO2-HF: Total energy	-160412.832875
FMO2-MP2: Total energy	-160873.914866

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:424:PRO)

Summations of interaction energy for fragment #1(A:424:PRO)

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.
-2.206	3.115	1.556	-2.865	-4.01	-0.005

Interaction energy analysis for fragmet #1(A:424:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.051 / q_NPA : 0.029

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	426	PRO	0	-0.006	-0.007	3.874	-0.613	1.552	-0.018	-1.086	-1.060	0.004
4	A	427	THR	0	-0.028	-0.019	6.478	0.164	0.164	0.000	0.000	0.000	0.000
5	A	428	PRO	0	0.008	0.005	8.637	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	429	ARG	1	0.933	0.975	12.193	0.415	0.415	0.000	0.000	0.000	0.000
7	A	430	GLN	0	-0.006	-0.013	14.088	0.013	0.013	0.000	0.000	0.000	0.000
8	A	431	LYS	1	0.945	0.986	16.972	0.056	0.056	0.000	0.000	0.000	0.000
9	A	432	PRO	0	0.071	0.031	20.413	0.015	0.015	0.000	0.000	0.000	0.000
10	A	433	PHE	0	-0.052	-0.029	22.020	0.005	0.005	0.000	0.000	0.000	0.000
11	A	434	GLN	0	0.062	0.042	25.662	0.003	0.003	0.000	0.000	0.000	0.000
12	A	435	SER	0	0.013	0.001	27.855	0.005	0.005	0.000	0.000	0.000	0.000
13	A	436	GLY	0	0.067	0.041	29.046	0.000	0.000	0.000	0.000	0.000	0.000
14	A	437	SER	0	-0.047	-0.028	29.288	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	438	THR	0	0.001	0.003	29.557	0.005	0.005	0.000	0.000	0.000	0.000
16	A	439	PRO	0	-0.029	-0.028	26.858	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	440	LEU	0	0.045	0.009	28.952	0.003	0.003	0.000	0.000	0.000	0.000
18	A	441	HIS	0	-0.024	0.000	27.522	0.000	0.000	0.000	0.000	0.000	0.000
19	A	442	LEU	0	-0.054	-0.020	31.370	0.004	0.004	0.000	0.000	0.000	0.000
20	A	443	THR	0	0.087	0.055	33.672	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	444	HIS	0	0.106	0.066	37.320	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	445	ARG	1	0.875	1.019	31.119	0.031	0.031	0.000	0.000	0.000	0.000
23	A	446	PHE	0	0.014	-0.012	34.203	0.000	0.000	0.000	0.000	0.000	0.000
24	A	447	MET	0	-0.038	-0.012	33.770	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	448	VAL	0	0.021	0.009	33.687	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	449	TRP	0	0.018	0.010	34.577	0.003	0.003	0.000	0.000	0.000	0.000
27	A	450	ASN	0	0.022	0.020	34.996	0.004	0.004	0.000	0.000	0.000	0.000
28	A	451	SER	0	-0.016	-0.039	36.923	0.002	0.002	0.000	0.000	0.000	0.000
29	A	452	ILE	0	-0.014	0.012	39.626	0.001	0.001	0.000	0.000	0.000	0.000
30	A	453	GLY	0	0.062	0.008	40.634	0.000	0.000	0.000	0.000	0.000	0.000
31	A	454	ILE	0	-0.120	-0.051	38.701	0.001	0.001	0.000	0.000	0.000	0.000
32	A	455	ILE	0	0.072	0.049	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	456	ARG	1	0.852	0.939	38.086	0.001	0.001	0.000	0.000	0.000	0.000
34	A	457	CYS	0	-0.008	-0.007	37.483	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	458	TYR	0	-0.029	-0.017	39.070	0.004	0.004	0.000	0.000	0.000	0.000
36	A	459	ASN	0	0.014	0.007	36.906	0.000	0.000	0.000	0.000	0.000	0.000
37	A	460	ASP	-1	-0.873	-0.944	39.897	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	461	GLU	-1	-0.983	-0.998	41.651	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	462	GLN	0	-0.072	-0.001	43.686	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	463	ASP	-1	-0.941	-0.973	45.940	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	464	ASN	0	0.000	-0.016	40.007	0.001	0.001	0.000	0.000	0.000	0.000
42	A	465	ALA	0	0.005	0.015	43.571	0.000	0.000	0.000	0.000	0.000	0.000
43	A	466	ILE	0	-0.025	-0.029	40.158	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	467	ASP	-1	-0.870	-0.904	42.890	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	468	VAL	0	-0.032	-0.021	42.898	0.001	0.001	0.000	0.000	0.000	0.000
46	A	469	GLU	-1	-0.936	-0.970	43.828	0.004	0.004	0.000	0.000	0.000	0.000
47	A	470	PHE	0	0.039	0.004	44.160	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	471	HIS	0	-0.080	-0.036	40.283	0.001	0.001	0.000	0.000	0.000	0.000
49	A	472	ASP	-1	-0.849	-0.874	45.888	0.004	0.004	0.000	0.000	0.000	0.000
50	A	473	THR	0	-0.041	-0.035	48.877	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	474	SER	0	-0.068	-0.063	51.236	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	475	ILE	0	-0.031	-0.011	46.716	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	476	HIS	0	0.002	-0.010	48.895	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	477	HIS	0	-0.023	0.007	50.721	0.001	0.001	0.000	0.000	0.000	0.000
55	A	478	ALA	0	-0.005	-0.012	48.921	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	479	THR	0	-0.047	-0.018	47.255	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	480	HIS	0	-0.020	-0.036	47.151	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	481	LEU	0	-0.011	-0.015	44.244	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	482	SER	0	0.052	0.024	46.264	0.001	0.001	0.000	0.000	0.000	0.000
60	A	483	ASN	0	-0.018	-0.004	39.784	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	484	THR	0	0.017	-0.009	44.164	0.001	0.001	0.000	0.000	0.000	0.000
62	A	485	LEU	0	-0.018	-0.011	41.246	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	486	ASN	0	-0.013	0.001	37.843	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	487	TYR	0	0.014	0.006	37.087	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	488	THR	0	0.004	-0.005	32.292	0.004	0.004	0.000	0.000	0.000	0.000
66	A	489	ILE	0	-0.057	-0.032	30.203	0.003	0.003	0.000	0.000	0.000	0.000
67	A	490	ALA	0	0.021	-0.018	33.658	0.001	0.001	0.000	0.000	0.000	0.000
68	A	491	ASP	-1	-0.822	-0.908	34.628	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	492	LEU	0	-0.062	-0.023	36.501	0.000	0.000	0.000	0.000	0.000	0.000
70	A	493	SER	0	0.058	0.033	39.032	0.002	0.002	0.000	0.000	0.000	0.000
71	A	494	HIS	0	0.007	-0.010	41.288	0.001	0.001	0.000	0.000	0.000	0.000
72	A	495	GLU	-1	-0.866	-0.926	44.077	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	496	ALA	0	0.028	-0.003	42.961	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	497	ILE	0	-0.001	0.007	41.603	0.001	0.001	0.000	0.000	0.000	0.000
75	A	498	LEU	0	-0.002	0.004	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	499	LEU	0	0.005	-0.007	37.887	0.001	0.001	0.000	0.000	0.000	0.000
77	A	500	ALA	0	0.049	0.018	34.660	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	501	CYS	0	-0.032	-0.003	35.301	0.001	0.001	0.000	0.000	0.000	0.000
79	A	502	GLU	-1	-0.908	-0.912	29.287	-0.093	-0.093	0.000	0.000	0.000	0.000
80	A	503	SER	0	-0.055	-0.047	33.843	0.005	0.005	0.000	0.000	0.000	0.000
81	A	504	THR	0	-0.056	-0.029	35.013	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	505	ASP	-1	-0.890	-0.945	37.030	-0.080	-0.080	0.000	0.000	0.000	0.000
83	A	506	GLU	-1	-0.985	-0.981	39.086	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	507	LEU	0	-0.094	-0.057	40.625	0.003	0.003	0.000	0.000	0.000	0.000
85	A	508	ALA	0	0.043	0.031	38.445	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	509	SER	0	-0.033	-0.032	34.664	0.002	0.002	0.000	0.000	0.000	0.000
87	A	510	LYS	1	0.929	0.968	36.705	0.048	0.048	0.000	0.000	0.000	0.000
88	A	511	LEU	0	-0.019	-0.008	36.551	0.000	0.000	0.000	0.000	0.000	0.000
89	A	512	HIS	0	-0.002	-0.016	39.115	0.001	0.001	0.000	0.000	0.000	0.000
90	A	513	CYS	0	-0.023	-0.006	41.164	0.001	0.001	0.000	0.000	0.000	0.000
91	A	514	LEU	0	0.023	0.011	43.458	0.001	0.001	0.000	0.000	0.000	0.000
92	A	515	HIS	0	0.038	-0.004	46.025	0.002	0.002	0.000	0.000	0.000	0.000
93	A	516	PHE	0	-0.007	-0.012	45.441	0.000	0.000	0.000	0.000	0.000	0.000
94	A	517	SER	0	-0.063	-0.012	48.196	0.001	0.001	0.000	0.000	0.000	0.000
95	A	518	SER	0	-0.041	0.003	50.826	0.001	0.001	0.000	0.000	0.000	0.000
96	A	519	TRP	0	0.009	-0.007	52.423	0.001	0.001	0.000	0.000	0.000	0.000
97	A	520	ASP	-1	-0.939	-0.971	54.197	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	521	SER	0	-0.023	-0.015	56.017	0.000	0.000	0.000	0.000	0.000	0.000
99	A	522	SER	0	-0.023	-0.019	53.657	0.000	0.000	0.000	0.000	0.000	0.000
100	A	523	LYS	1	0.965	1.011	48.589	0.017	0.017	0.000	0.000	0.000	0.000
101	A	524	GLU	-1	-0.950	-0.990	47.646	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	525	TRP	0	-0.079	-0.038	40.996	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	526	ILE	0	-0.003	-0.025	42.870	0.000	0.000	0.000	0.000	0.000	0.000
104	A	527	ILE	0	-0.066	-0.010	40.659	0.001	0.001	0.000	0.000	0.000	0.000
105	A	528	ASP	-1	-0.871	-0.937	40.635	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	529	LEU	0	-0.050	-0.032	34.152	0.000	0.000	0.000	0.000	0.000	0.000
107	A	530	PRO	0	-0.042	-0.029	36.550	0.001	0.001	0.000	0.000	0.000	0.000
108	A	531	GLN	0	0.056	0.021	36.743	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	532	ASN	0	-0.018	-0.008	32.913	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	533	GLU	-1	-0.810	-0.860	31.754	-0.095	-0.095	0.000	0.000	0.000	0.000
111	A	534	ASP	-1	-0.760	-0.889	29.988	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	535	ILE	0	-0.049	-0.042	30.303	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	536	GLU	-1	-0.902	-0.955	25.258	-0.132	-0.132	0.000	0.000	0.000	0.000
114	A	537	ALA	0	-0.074	-0.050	27.108	0.004	0.004	0.000	0.000	0.000	0.000
115	A	538	ILE	0	0.000	0.001	29.211	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	539	CYS	0	-0.090	-0.029	31.770	0.001	0.001	0.000	0.000	0.000	0.000
117	A	540	LEU	0	0.044	0.024	33.914	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	541	GLY	0	0.014	-0.003	36.672	0.002	0.002	0.000	0.000	0.000	0.000
119	A	542	GLN	0	-0.083	-0.021	38.393	0.003	0.003	0.000	0.000	0.000	0.000
120	A	543	GLY	0	0.008	-0.007	41.971	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	544	TRP	0	-0.128	-0.080	34.608	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	545	ALA	0	0.026	0.024	37.745	0.002	0.002	0.000	0.000	0.000	0.000
123	A	546	ALA	0	-0.019	-0.019	33.384	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	547	ALA	0	0.023	0.014	32.690	0.002	0.002	0.000	0.000	0.000	0.000
125	A	548	ALA	0	-0.021	-0.016	27.469	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	549	THR	0	-0.037	-0.037	29.404	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	550	SER	0	0.110	0.070	26.749	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	551	ALA	0	-0.043	-0.011	26.917	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	552	LEU	0	-0.047	-0.026	22.475	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	553	LEU	0	-0.021	0.004	26.742	0.003	0.003	0.000	0.000	0.000	0.000
131	A	554	LEU	0	0.013	0.009	29.668	0.002	0.002	0.000	0.000	0.000	0.000
132	A	555	ARG	1	0.857	0.906	31.461	0.075	0.075	0.000	0.000	0.000	0.000
133	A	556	LEU	0	0.012	0.008	35.124	0.003	0.003	0.000	0.000	0.000	0.000
134	A	557	PHE	0	0.032	0.014	36.965	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	558	THR	0	-0.006	-0.003	40.772	0.002	0.002	0.000	0.000	0.000	0.000
136	A	559	ILE	0	0.030	0.015	42.632	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	560	GLY	0	0.043	0.032	44.355	0.000	0.000	0.000	0.000	0.000	0.000
138	A	561	GLY	0	0.021	0.030	44.700	0.000	0.000	0.000	0.000	0.000	0.000
139	A	562	VAL	0	-0.075	-0.044	45.429	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	563	GLN	0	0.004	0.003	41.514	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	564	LYS	1	0.888	0.937	40.446	0.037	0.037	0.000	0.000	0.000	0.000
142	A	565	GLU	-1	-0.910	-0.963	37.822	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	566	VAL	0	0.012	0.001	34.272	0.000	0.000	0.000	0.000	0.000	0.000
144	A	567	PHE	0	-0.072	-0.026	29.112	0.001	0.001	0.000	0.000	0.000	0.000
145	A	568	SER	0	0.044	0.019	28.139	0.001	0.001	0.000	0.000	0.000	0.000
146	A	569	LEU	0	-0.032	-0.016	24.805	0.004	0.004	0.000	0.000	0.000	0.000
147	A	570	ALA	0	-0.012	-0.008	21.903	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	571	GLY	0	-0.002	-0.006	19.939	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	572	PRO	0	-0.006	-0.005	18.672	0.014	0.014	0.000	0.000	0.000	0.000
150	A	573	VAL	0	0.063	0.031	20.531	0.001	0.001	0.000	0.000	0.000	0.000
151	A	574	VAL	0	-0.061	-0.022	18.704	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	575	SER	0	0.009	-0.005	21.924	0.010	0.010	0.000	0.000	0.000	0.000
153	A	576	MET	0	-0.014	-0.006	25.198	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	577	ALA	0	0.017	0.020	28.309	0.005	0.005	0.000	0.000	0.000	0.000
155	A	578	GLY	0	0.047	0.007	31.005	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	579	HIS	0	-0.016	-0.005	34.336	0.001	0.001	0.000	0.000	0.000	0.000
157	A	580	GLY	0	0.083	0.044	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	581	GLU	-1	-0.885	-0.938	39.041	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	582	GLN	0	-0.027	-0.015	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	583	LEU	0	0.031	0.020	30.899	0.001	0.001	0.000	0.000	0.000	0.000
161	A	584	PHE	0	-0.055	-0.025	25.301	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	585	ILE	0	0.049	0.021	24.755	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	586	VAL	0	0.030	0.017	20.469	0.002	0.002	0.000	0.000	0.000	0.000
164	A	587	TYR	0	0.025	0.012	19.850	0.001	0.001	0.000	0.000	0.000	0.000
165	A	588	HIS	0	-0.025	-0.002	15.521	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	589	ARG	1	0.934	0.969	13.584	0.101	0.101	0.000	0.000	0.000	0.000
167	A	590	GLY	0	0.047	0.011	12.888	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	591	THR	0	-0.048	-0.027	7.755	0.093	0.093	0.000	0.000	0.000	0.000
169	A	592	GLY	0	0.011	0.027	7.832	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	593	PHE	0	0.027	-0.001	2.280	-1.759	-0.458	1.497	-0.908	-1.889	-0.003
171	A	594	ASP	-1	-0.867	-0.930	3.267	1.628	3.441	0.078	-0.863	-1.028	-0.006
172	A	595	GLY	0	0.013	0.007	4.734	0.077	0.119	-0.001	-0.008	-0.033	0.000
173	A	596	ASP	-1	-0.801	-0.857	7.661	0.396	0.396	0.000	0.000	0.000	0.000
174	A	597	GLN	0	0.051	0.012	9.176	-0.165	-0.165	0.000	0.000	0.000	0.000
175	A	598	CYS	0	-0.059	-0.031	10.739	0.050	0.050	0.000	0.000	0.000	0.000
176	A	599	LEU	0	0.053	0.028	12.650	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	600	GLY	0	-0.004	-0.002	16.441	0.015	0.015	0.000	0.000	0.000	0.000
178	A	601	VAL	0	-0.019	-0.006	19.272	0.000	0.000	0.000	0.000	0.000	0.000
179	A	602	GLN	0	-0.033	-0.024	22.916	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	603	LEU	0	-0.038	-0.003	26.026	0.004	0.004	0.000	0.000	0.000	0.000
181	A	604	LEU	0	0.011	-0.003	29.182	0.000	0.000	0.000	0.000	0.000	0.000
182	A	605	GLU	-1	-0.828	-0.905	32.529	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	606	LEU	0	-0.026	-0.036	35.181	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	607	GLY	0	0.127	0.079	38.514	0.001	0.001	0.000	0.000	0.000	0.000
185	A	608	LYS	1	0.943	0.948	41.951	0.022	0.022	0.000	0.000	0.000	0.000
186	A	609	LYS	1	0.850	0.929	39.012	0.029	0.029	0.000	0.000	0.000	0.000
187	A	610	LYS	1	0.909	0.970	37.680	0.036	0.036	0.000	0.000	0.000	0.000
188	A	611	LYS	1	0.890	0.952	35.785	0.021	0.021	0.000	0.000	0.000	0.000
189	A	612	GLN	0	0.084	0.064	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	613	ILE	0	-0.046	-0.018	30.608	0.000	0.000	0.000	0.000	0.000	0.000
191	A	614	LEU	0	-0.002	-0.004	25.829	0.002	0.002	0.000	0.000	0.000	0.000
192	A	615	HIS	0	0.010	-0.006	26.328	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	616	GLY	0	0.026	0.017	22.606	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	617	ASP	-1	-0.903	-0.938	21.088	-0.041	-0.041	0.000	0.000	0.000	0.000
195	A	618	PRO	0	-0.060	-0.045	17.004	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	619	LEU	0	0.019	0.009	17.956	0.015	0.015	0.000	0.000	0.000	0.000
197	A	620	PRO	0	-0.055	-0.021	17.143	0.008	0.008	0.000	0.000	0.000	0.000
198	A	621	LEU	0	0.031	0.042	15.099	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	622	THR	0	-0.041	-0.041	15.784	0.028	0.028	0.000	0.000	0.000	0.000
200	A	623	ARG	1	0.864	0.968	7.662	-0.600	-0.600	0.000	0.000	0.000	0.000
201	A	624	LYS	1	0.799	0.885	6.995	-1.086	-1.086	0.000	0.000	0.000	0.000
202	A	625	SER	0	-0.060	-0.072	11.729	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	626	TYR	0	-0.030	-0.027	14.367	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	627	LEU	0	-0.017	-0.005	16.569	0.019	0.019	0.000	0.000	0.000	0.000
205	A	628	ALA	0	-0.015	-0.001	19.782	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	629	TRP	0	0.005	-0.001	22.889	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	630	ILE	0	-0.003	-0.005	24.331	0.007	0.007	0.000	0.000	0.000	0.000
208	A	631	GLY	0	0.068	0.023	27.018	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	632	PHE	0	-0.032	-0.012	30.376	0.001	0.001	0.000	0.000	0.000	0.000
210	A	633	SER	0	-0.059	-0.053	33.171	0.000	0.000	0.000	0.000	0.000	0.000
211	A	634	ALA	0	0.008	0.000	35.420	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	635	GLU	-1	-0.774	-0.895	38.852	0.012	0.012	0.000	0.000	0.000	0.000
213	A	636	GLY	0	0.036	0.033	37.019	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	637	THR	0	-0.071	-0.060	32.157	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	638	PRO	0	-0.039	0.003	29.298	0.002	0.002	0.000	0.000	0.000	0.000
216	A	639	CYS	0	-0.016	-0.012	28.271	0.008	0.008	0.000	0.000	0.000	0.000
217	A	640	TYR	0	-0.023	-0.054	20.497	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	641	VAL	0	-0.042	-0.016	24.391	0.011	0.011	0.000	0.000	0.000	0.000
219	A	642	ASP	-1	-0.718	-0.824	18.836	0.104	0.104	0.000	0.000	0.000	0.000
220	A	643	SER	0	0.027	0.025	17.844	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	644	GLU	-1	-0.955	-0.991	17.181	0.223	0.223	0.000	0.000	0.000	0.000
222	A	645	GLY	0	-0.022	-0.010	20.299	0.005	0.005	0.000	0.000	0.000	0.000
223	A	646	ILE	0	0.000	0.012	20.501	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	647	VAL	0	0.008	0.005	23.627	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	648	ARG	1	0.862	0.929	19.320	-0.093	-0.093	0.000	0.000	0.000	0.000
226	A	649	MET	0	0.026	0.015	26.015	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	650	LEU	0	-0.025	0.001	28.014	0.004	0.004	0.000	0.000	0.000	0.000
228	A	651	ASN	0	0.004	-0.014	29.241	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	652	ARG	1	0.911	0.939	31.093	0.000	0.000	0.000	0.000	0.000	0.000
230	A	653	GLY	0	-0.016	0.006	33.558	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	654	LEU	0	-0.031	-0.003	29.147	0.002	0.002	0.000	0.000	0.000	0.000
232	A	655	GLY	0	0.024	0.014	29.947	0.001	0.001	0.000	0.000	0.000	0.000
233	A	656	ASN	0	-0.034	-0.019	29.049	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	657	THR	0	0.030	0.016	25.526	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	658	TRP	0	0.057	0.012	23.401	0.000	0.000	0.000	0.000	0.000	0.000
236	A	659	THR	0	0.006	0.016	24.845	0.008	0.008	0.000	0.000	0.000	0.000
237	A	660	PRO	0	-0.040	-0.018	24.444	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	661	ILE	0	0.045	-0.005	26.422	0.002	0.002	0.000	0.000	0.000	0.000
239	A	662	CYS	0	-0.023	-0.015	27.989	0.000	0.000	0.000	0.000	0.000	0.000
240	A	663	ASN	0	0.072	0.024	24.739	0.004	0.004	0.000	0.000	0.000	0.000
241	A	664	THR	0	0.018	0.010	26.530	0.003	0.003	0.000	0.000	0.000	0.000
242	A	665	ARG	1	0.898	0.940	22.998	-0.129	-0.129	0.000	0.000	0.000	0.000
243	A	666	GLU	-1	-0.924	-0.953	26.473	0.117	0.117	0.000	0.000	0.000	0.000
244	A	667	HIS	0	-0.040	-0.006	29.185	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	668	CYS	0	-0.111	-0.047	27.661	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	669	LYS	1	0.956	0.984	29.561	-0.076	-0.076	0.000	0.000	0.000	0.000
247	A	670	GLY	0	0.059	0.031	28.248	0.007	0.007	0.000	0.000	0.000	0.000
248	A	671	LYS	1	0.961	0.970	19.502	-0.222	-0.222	0.000	0.000	0.000	0.000
249	A	672	SER	0	0.013	-0.002	24.322	0.003	0.003	0.000	0.000	0.000	0.000
250	A	673	ASP	-1	-0.857	-0.909	26.357	0.072	0.072	0.000	0.000	0.000	0.000
251	A	674	HIS	0	-0.068	-0.044	23.373	0.017	0.017	0.000	0.000	0.000	0.000
252	A	675	TYR	0	-0.006	-0.016	27.635	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	676	TRP	0	0.008	0.012	28.161	0.004	0.004	0.000	0.000	0.000	0.000
254	A	677	VAL	0	-0.009	-0.012	28.833	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	678	VAL	0	-0.001	0.007	31.043	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	679	GLY	0	0.008	0.004	33.844	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	680	ILE	0	-0.020	-0.019	30.355	0.005	0.005	0.000	0.000	0.000	0.000
258	A	681	HIS	0	0.003	0.002	34.953	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	682	GLU	-1	-0.745	-0.856	36.405	0.021	0.021	0.000	0.000	0.000	0.000
260	A	683	ASN	0	-0.066	-0.008	38.798	0.004	0.004	0.000	0.000	0.000	0.000
261	A	684	PRO	0	0.028	-0.007	42.574	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	685	GLN	0	0.040	0.018	38.101	0.003	0.003	0.000	0.000	0.000	0.000
263	A	686	GLN	0	-0.045	-0.025	38.199	0.000	0.000	0.000	0.000	0.000	0.000
264	A	687	LEU	0	0.021	0.015	30.722	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	688	ARG	1	0.931	0.986	35.104	-0.018	-0.018	0.000	0.000	0.000	0.000
266	A	689	CYS	0	-0.006	0.009	32.255	0.001	0.001	0.000	0.000	0.000	0.000
267	A	690	ILE	0	0.066	0.030	33.238	0.000	0.000	0.000	0.000	0.000	0.000
268	A	691	PRO	0	-0.018	-0.012	32.731	0.003	0.003	0.000	0.000	0.000	0.000
269	A	692	CYS	0	-0.053	-0.008	29.892	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	693	LYS	1	0.959	0.972	30.789	-0.055	-0.055	0.000	0.000	0.000	0.000
271	A	694	GLY	0	0.038	0.027	29.853	0.006	0.006	0.000	0.000	0.000	0.000
272	A	695	SER	0	0.025	0.008	26.858	0.007	0.007	0.000	0.000	0.000	0.000
273	A	696	ARG	1	0.884	0.925	19.724	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	697	PHE	0	0.026	0.011	26.210	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	698	PRO	0	-0.001	0.005	29.655	0.003	0.003	0.000	0.000	0.000	0.000
276	A	699	PRO	0	-0.002	-0.006	33.364	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	700	THR	0	-0.083	-0.127	35.382	0.001	0.001	0.000	0.000	0.000	0.000
278	A	701	LEU	0	-0.017	-0.002	37.940	0.000	0.000	0.000	0.000	0.000	0.000
279	A	702	PRO	0	0.023	0.000	40.159	0.001	0.001	0.000	0.000	0.000	0.000
280	A	703	ARG	1	0.956	0.991	40.699	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	704	PRO	0	-0.010	0.002	37.139	0.002	0.002	0.000	0.000	0.000	0.000
282	A	705	ALA	0	0.018	0.007	39.740	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	706	VAL	0	-0.029	-0.017	38.145	0.002	0.002	0.000	0.000	0.000	0.000
284	A	707	ALA	0	-0.010	0.001	36.593	0.000	0.000	0.000	0.000	0.000	0.000
285	A	708	ILE	0	0.001	-0.005	37.497	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	709	LEU	0	-0.022	-0.014	32.017	0.003	0.003	0.000	0.000	0.000	0.000
287	A	710	SER	0	0.002	-0.007	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	711	PHE	0	-0.016	-0.002	32.202	0.004	0.004	0.000	0.000	0.000	0.000
289	A	712	LYS	1	0.941	0.972	29.405	-0.098	-0.098	0.000	0.000	0.000	0.000
290	A	713	LEU	0	0.005	0.013	30.169	0.006	0.006	0.000	0.000	0.000	0.000
291	A	714	PRO	0	-0.076	-0.030	25.912	0.002	0.002	0.000	0.000	0.000	0.000
292	A	715	TYR	0	0.048	0.015	28.075	0.006	0.006	0.000	0.000	0.000	0.000
293	A	716	CYS	0	-0.026	-0.024	29.003	0.006	0.006	0.000	0.000	0.000	0.000
294	A	717	GLN	0	-0.012	-0.016	30.960	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	718	ILE	0	0.052	0.031	33.079	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	719	ALA	0	0.006	0.009	34.927	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	720	THR	0	-0.044	-0.017	37.453	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	721	GLU	-1	-0.831	-0.927	39.419	0.051	0.051	0.000	0.000	0.000	0.000
299	A	722	LYS	1	0.831	0.913	36.578	-0.072	-0.072	0.000	0.000	0.000	0.000
300	A	723	GLY	0	0.048	0.033	36.349	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	724	GLN	0	-0.011	0.004	36.723	0.000	0.000	0.000	0.000	0.000	0.000
302	A	725	MET	0	-0.027	-0.025	38.683	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	726	GLU	-1	-0.819	-0.923	36.290	0.065	0.065	0.000	0.000	0.000	0.000
304	A	727	GLU	-1	-0.806	-0.875	33.856	0.058	0.058	0.000	0.000	0.000	0.000
305	A	728	GLN	0	-0.019	-0.018	35.907	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	729	PHE	0	0.004	0.005	38.315	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	730	TRP	0	0.039	0.005	34.328	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	731	ARG	1	0.820	0.899	35.301	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	732	SER	0	0.008	-0.001	36.354	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	733	VAL	0	0.012	0.019	36.841	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	734	ILE	0	-0.021	-0.004	31.210	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	735	PHE	0	-0.023	-0.015	33.953	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	736	HIS	1	0.825	0.893	37.573	-0.027	-0.027	0.000	0.000	0.000	0.000
314	A	737	ASN	0	0.048	0.023	35.543	0.000	0.000	0.000	0.000	0.000	0.000
315	A	738	HIS	0	-0.005	0.002	37.994	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	739	LEU	0	0.032	0.013	39.234	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	740	ASP	-1	-0.897	-0.946	40.854	0.009	0.009	0.000	0.000	0.000	0.000
318	A	741	TYR	0	-0.135	-0.084	36.975	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	742	LEU	0	0.000	-0.010	40.425	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	743	ALA	0	0.030	0.027	43.296	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	744	LYS	1	0.917	0.961	38.047	0.005	0.005	0.000	0.000	0.000	0.000
322	A	745	ASN	0	-0.116	-0.060	39.597	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	746	GLY	0	0.003	0.011	43.939	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	747	TYR	0	-0.028	-0.006	41.869	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	748	GLU	-1	-0.919	-0.957	46.595	0.000	0.000	0.000	0.000	0.000	0.000
326	A	749	TYR	0	-0.095	-0.055	46.268	0.001	0.001	0.000	0.000	0.000	0.000
327	A	750	GLU	-1	-0.866	-0.933	48.096	0.008	0.008	0.000	0.000	0.000	0.000
328	A	751	GLU	-1	-0.880	-0.950	49.405	0.008	0.008	0.000	0.000	0.000	0.000
329	A	752	SER	0	-0.013	-0.007	51.043	0.001	0.001	0.000	0.000	0.000	0.000
330	A	753	THR	0	0.055	0.023	45.876	0.002	0.002	0.000	0.000	0.000	0.000
331	A	754	LYS	1	1.000	1.007	45.937	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	755	ASN	0	-0.012	0.004	47.661	0.002	0.002	0.000	0.000	0.000	0.000
333	A	756	GLN	0	-0.010	-0.012	48.461	0.000	0.000	0.000	0.000	0.000	0.000
334	A	757	ALA	0	0.054	0.032	44.092	0.002	0.002	0.000	0.000	0.000	0.000
335	A	758	THR	0	-0.023	-0.022	45.778	0.002	0.002	0.000	0.000	0.000	0.000
336	A	759	LYS	1	0.913	0.945	47.458	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	760	GLU	-1	-0.902	-0.938	44.132	0.031	0.031	0.000	0.000	0.000	0.000
338	A	761	GLN	0	0.018	0.012	42.334	0.002	0.002	0.000	0.000	0.000	0.000
339	A	762	GLN	0	0.027	-0.005	44.925	0.002	0.002	0.000	0.000	0.000	0.000
340	A	763	GLU	-1	-0.936	-0.953	47.871	0.031	0.031	0.000	0.000	0.000	0.000
341	A	764	LEU	0	-0.023	-0.020	41.930	0.002	0.002	0.000	0.000	0.000	0.000
342	A	765	LEU	0	0.016	0.015	42.549	0.002	0.002	0.000	0.000	0.000	0.000
343	A	766	MET	0	-0.027	-0.009	45.545	0.001	0.001	0.000	0.000	0.000	0.000
344	A	767	LYS	1	0.919	0.958	46.848	-0.036	-0.036	0.000	0.000	0.000	0.000
345	A	768	MET	0	0.004	0.010	40.942	0.003	0.003	0.000	0.000	0.000	0.000
346	A	769	LEU	0	0.009	0.016	45.117	0.002	0.002	0.000	0.000	0.000	0.000
347	A	770	ALA	0	0.009	-0.007	47.464	0.000	0.000	0.000	0.000	0.000	0.000
348	A	771	LEU	0	-0.003	-0.005	43.550	0.000	0.000	0.000	0.000	0.000	0.000
349	A	772	SER	0	0.000	-0.018	44.526	0.002	0.002	0.000	0.000	0.000	0.000
350	A	773	CYS	0	-0.059	-0.032	46.125	0.000	0.000	0.000	0.000	0.000	0.000
351	A	774	LYS	1	0.905	0.951	49.773	-0.039	-0.039	0.000	0.000	0.000	0.000
352	A	775	LEU	0	-0.030	-0.003	43.971	0.001	0.001	0.000	0.000	0.000	0.000
353	A	776	GLU	-1	-0.958	-0.982	47.513	0.044	0.044	0.000	0.000	0.000	0.000
354	A	777	ARG	1	0.939	0.986	41.047	-0.059	-0.059	0.000	0.000	0.000	0.000
355	A	778	GLU	-1	-0.827	-0.949	46.372	0.035	0.035	0.000	0.000	0.000	0.000
356	A	779	PHE	0	0.010	0.011	41.235	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	780	ARG	1	0.992	1.003	39.224	-0.060	-0.060	0.000	0.000	0.000	0.000
358	A	781	CYS	0	-0.085	-0.027	43.587	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	782	VAL	0	0.028	0.002	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	783	GLU	-1	-0.875	-0.943	40.193	0.047	0.047	0.000	0.000	0.000	0.000
361	A	784	LEU	0	-0.034	-0.022	41.499	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	785	ALA	0	-0.017	-0.023	43.914	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	786	ASP	-1	-0.897	-0.946	43.033	0.026	0.026	0.000	0.000	0.000	0.000
364	A	787	LEU	0	0.007	0.008	39.594	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	788	MET	0	-0.119	-0.024	43.934	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	789	THR	0	0.015	0.000	47.409	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	790	GLN	0	0.101	0.037	50.129	0.000	0.000	0.000	0.000	0.000	0.000
368	A	791	ASN	0	-0.008	-0.004	53.205	0.001	0.001	0.000	0.000	0.000	0.000
369	A	792	ALA	0	0.013	0.010	50.792	0.000	0.000	0.000	0.000	0.000	0.000
370	A	793	VAL	0	0.105	0.051	50.199	0.001	0.001	0.000	0.000	0.000	0.000
371	A	794	ASN	0	0.026	0.000	52.631	0.001	0.001	0.000	0.000	0.000	0.000
372	A	795	LEU	0	-0.068	-0.027	54.689	0.000	0.000	0.000	0.000	0.000	0.000
373	A	796	ALA	0	0.048	0.013	52.003	0.001	0.001	0.000	0.000	0.000	0.000
374	A	797	ILE	0	0.005	0.024	53.992	0.001	0.001	0.000	0.000	0.000	0.000
375	A	798	LYS	1	0.866	0.929	56.281	-0.020	-0.020	0.000	0.000	0.000	0.000
376	A	799	TYR	0	0.002	0.002	52.608	0.000	0.000	0.000	0.000	0.000	0.000
377	A	800	ALA	0	0.092	0.047	54.059	0.001	0.001	0.000	0.000	0.000	0.000
378	A	801	SER	0	-0.029	-0.049	55.812	0.000	0.000	0.000	0.000	0.000	0.000
379	A	802	ARG	1	0.863	0.927	58.663	-0.023	-0.023	0.000	0.000	0.000	0.000
380	A	803	SER	0	-0.039	0.039	55.876	0.001	0.001	0.000	0.000	0.000	0.000
381	A	804	ARG	1	0.906	0.957	57.960	-0.025	-0.025	0.000	0.000	0.000	0.000
382	A	805	LYS	1	0.960	0.989	52.820	-0.037	-0.037	0.000	0.000	0.000	0.000
383	A	806	LEU	0	0.027	0.010	56.178	0.000	0.000	0.000	0.000	0.000	0.000
384	A	807	ILE	0	0.064	0.026	53.609	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	808	LEU	0	0.010	0.012	50.367	0.000	0.000	0.000	0.000	0.000	0.000
386	A	809	ALA	0	0.013	-0.006	53.470	0.000	0.000	0.000	0.000	0.000	0.000
387	A	810	GLN	0	-0.017	0.007	56.165	0.000	0.000	0.000	0.000	0.000	0.000
388	A	811	LYS	1	0.986	0.986	50.202	-0.029	-0.029	0.000	0.000	0.000	0.000
389	A	812	LEU	0	0.002	0.005	50.092	0.000	0.000	0.000	0.000	0.000	0.000
390	A	813	SER	0	-0.055	-0.042	52.851	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	814	GLU	-1	-0.919	-0.967	53.335	0.022	0.022	0.000	0.000	0.000	0.000
392	A	815	LEU	0	0.068	0.050	47.789	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	816	ALA	0	-0.044	-0.029	51.451	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	817	VAL	0	-0.065	-0.035	53.854	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	818	GLU	-1	-0.914	-0.952	49.297	0.020	0.020	0.000	0.000	0.000	0.000
396	A	819	LYS	1	0.939	0.968	47.157	-0.023	-0.023	0.000	0.000	0.000	0.000
397	A	820	ALA	0	-0.073	-0.048	51.563	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	821	ALA	0	-0.001	-0.005	53.410	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	822	GLU	-1	-0.955	-0.972	47.927	0.016	0.016	0.000	0.000	0.000	0.000
400	A	823	LEU	0	-0.118	-0.032	51.373	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	824	THR	0	-0.081	-0.034	53.129	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:424:PRO)