FMO DATABASE

FMODB ID: 4992N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6739182.603471
FMO2-HF: Nuclear repulsion	6578767.63648
FMO2-HF: Total energy	-160414.966991
FMO2-MP2: Total energy	-160876.063408

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.
-1.396	2.135	1.21	-1.755	-2.987	0

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 : 0.030 / q_NPA : 0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	426	PRO	0	0.010	0.001	3.870	-0.200	1.499	-0.018	-0.811	-0.870	0.002
4	A	427	THR	0	-0.044	-0.033	6.414	0.283	0.283	0.000	0.000	0.000	0.000
5	A	428	PRO	0	0.002	0.000	8.593	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	429	ARG	1	0.906	0.961	12.149	0.379	0.379	0.000	0.000	0.000	0.000
7	A	430	GLN	0	0.005	-0.014	14.041	0.017	0.017	0.000	0.000	0.000	0.000
8	A	431	LYS	1	0.956	0.989	16.934	0.003	0.003	0.000	0.000	0.000	0.000
9	A	432	PRO	0	0.054	0.023	20.370	0.013	0.013	0.000	0.000	0.000	0.000
10	A	433	PHE	0	-0.064	-0.035	22.073	0.009	0.009	0.000	0.000	0.000	0.000
11	A	434	GLN	0	0.062	0.041	25.629	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	435	SER	0	0.024	0.005	28.031	0.007	0.007	0.000	0.000	0.000	0.000
13	A	436	GLY	0	0.035	0.024	29.027	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	437	SER	0	-0.053	-0.030	29.311	0.000	0.000	0.000	0.000	0.000	0.000
15	A	438	THR	0	-0.026	-0.014	29.536	0.004	0.004	0.000	0.000	0.000	0.000
16	A	439	PRO	0	-0.017	-0.018	26.863	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	440	LEU	0	0.046	0.013	28.690	0.002	0.002	0.000	0.000	0.000	0.000
18	A	441	HIS	0	-0.020	-0.005	27.054	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	442	LEU	0	-0.058	-0.019	31.383	0.004	0.004	0.000	0.000	0.000	0.000
20	A	443	THR	0	0.082	0.053	33.688	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	444	HIS	0	0.072	0.037	37.346	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	445	ARG	1	0.839	0.966	31.265	0.011	0.011	0.000	0.000	0.000	0.000
23	A	446	PHE	0	0.026	-0.004	34.232	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	447	MET	0	-0.026	-0.006	33.743	0.000	0.000	0.000	0.000	0.000	0.000
25	A	448	VAL	0	0.014	0.006	33.718	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	449	TRP	0	-0.016	-0.005	34.556	0.003	0.003	0.000	0.000	0.000	0.000
27	A	450	ASN	0	0.015	0.003	34.983	0.004	0.004	0.000	0.000	0.000	0.000
28	A	451	SER	0	-0.015	-0.029	36.911	0.002	0.002	0.000	0.000	0.000	0.000
29	A	452	ILE	0	-0.020	0.012	39.617	0.001	0.001	0.000	0.000	0.000	0.000
30	A	453	GLY	0	0.055	0.002	40.621	0.001	0.001	0.000	0.000	0.000	0.000
31	A	454	ILE	0	-0.123	-0.049	38.673	0.001	0.001	0.000	0.000	0.000	0.000
32	A	455	ILE	0	0.070	0.048	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	456	ARG	1	0.793	0.895	38.060	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	457	CYS	0	-0.010	-0.006	37.430	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	458	TYR	0	-0.091	-0.057	39.098	0.004	0.004	0.000	0.000	0.000	0.000
36	A	459	ASN	0	0.040	0.014	36.688	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	460	ASP	-1	-0.850	-0.924	39.916	0.007	0.007	0.000	0.000	0.000	0.000
38	A	461	GLU	-1	-0.984	-0.986	41.708	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	462	GLN	0	-0.143	-0.055	43.693	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	463	ASP	-1	-0.861	-0.923	45.926	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	464	ASN	0	0.027	-0.002	39.994	0.002	0.002	0.000	0.000	0.000	0.000
42	A	465	ALA	0	0.001	0.020	43.603	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	466	ILE	0	-0.006	-0.022	39.922	0.000	0.000	0.000	0.000	0.000	0.000
44	A	467	ASP	-1	-0.876	-0.915	42.862	0.000	0.000	0.000	0.000	0.000	0.000
45	A	468	VAL	0	-0.016	-0.013	42.823	0.001	0.001	0.000	0.000	0.000	0.000
46	A	469	GLU	-1	-0.788	-0.858	43.805	0.012	0.012	0.000	0.000	0.000	0.000
47	A	470	PHE	0	0.065	0.012	44.141	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	471	HIS	0	-0.093	-0.041	40.330	0.002	0.002	0.000	0.000	0.000	0.000
49	A	472	ASP	-1	-0.829	-0.878	45.877	0.005	0.005	0.000	0.000	0.000	0.000
50	A	473	THR	0	-0.020	-0.026	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	474	SER	0	-0.117	-0.076	51.222	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	475	ILE	0	-0.017	0.000	46.863	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	476	HIS	0	-0.016	-0.019	48.806	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	477	HIS	0	-0.025	0.011	50.701	0.001	0.001	0.000	0.000	0.000	0.000
55	A	478	ALA	0	0.001	-0.010	48.899	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	479	THR	0	-0.048	-0.024	47.165	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	480	HIS	0	-0.021	-0.021	47.121	0.000	0.000	0.000	0.000	0.000	0.000
58	A	481	LEU	0	-0.013	-0.012	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	482	SER	0	0.058	0.023	46.226	0.001	0.001	0.000	0.000	0.000	0.000
60	A	483	ASN	0	-0.049	-0.026	39.600	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	484	THR	0	0.019	-0.007	44.100	0.001	0.001	0.000	0.000	0.000	0.000
62	A	485	LEU	0	-0.014	-0.008	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	486	ASN	0	-0.015	0.001	37.932	0.000	0.000	0.000	0.000	0.000	0.000
64	A	487	TYR	0	0.007	-0.007	37.039	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	488	THR	0	0.011	0.005	32.280	0.004	0.004	0.000	0.000	0.000	0.000
66	A	489	ILE	0	-0.055	-0.032	30.168	0.004	0.004	0.000	0.000	0.000	0.000
67	A	490	ALA	0	0.038	-0.006	33.618	0.000	0.000	0.000	0.000	0.000	0.000
68	A	491	ASP	-1	-0.836	-0.920	34.598	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	492	LEU	0	-0.037	0.000	36.473	0.000	0.000	0.000	0.000	0.000	0.000
70	A	493	SER	0	0.060	0.033	39.011	0.001	0.001	0.000	0.000	0.000	0.000
71	A	494	HIS	0	-0.022	-0.018	41.267	0.002	0.002	0.000	0.000	0.000	0.000
72	A	495	GLU	-1	-0.805	-0.886	44.019	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	496	ALA	0	0.026	0.001	42.911	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	497	ILE	0	0.000	0.008	41.535	0.001	0.001	0.000	0.000	0.000	0.000
75	A	498	LEU	0	-0.006	0.003	36.374	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	499	LEU	0	0.003	-0.002	37.866	0.002	0.002	0.000	0.000	0.000	0.000
77	A	500	ALA	0	0.040	0.010	34.563	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	501	CYS	0	0.008	0.014	35.269	0.003	0.003	0.000	0.000	0.000	0.000
79	A	502	GLU	-1	-0.919	-0.924	29.874	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	503	SER	0	-0.052	-0.055	33.715	0.005	0.005	0.000	0.000	0.000	0.000
81	A	504	THR	0	-0.047	-0.029	34.954	0.001	0.001	0.000	0.000	0.000	0.000
82	A	505	ASP	-1	-0.905	-0.956	37.386	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	506	GLU	-1	-0.985	-0.979	39.022	-0.039	-0.039	0.000	0.000	0.000	0.000
84	A	507	LEU	0	-0.077	-0.038	40.635	0.001	0.001	0.000	0.000	0.000	0.000
85	A	508	ALA	0	0.035	0.022	38.389	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	509	SER	0	-0.041	-0.027	34.643	0.002	0.002	0.000	0.000	0.000	0.000
87	A	510	LYS	1	0.832	0.895	36.650	0.038	0.038	0.000	0.000	0.000	0.000
88	A	511	LEU	0	-0.018	-0.006	36.405	0.000	0.000	0.000	0.000	0.000	0.000
89	A	512	HIS	0	-0.015	-0.023	39.069	0.000	0.000	0.000	0.000	0.000	0.000
90	A	513	CYS	0	-0.026	-0.009	41.124	0.001	0.001	0.000	0.000	0.000	0.000
91	A	514	LEU	0	0.016	0.007	43.419	0.001	0.001	0.000	0.000	0.000	0.000
92	A	515	HIS	0	0.028	0.001	45.993	0.002	0.002	0.000	0.000	0.000	0.000
93	A	516	PHE	0	0.028	0.009	45.371	0.000	0.000	0.000	0.000	0.000	0.000
94	A	517	SER	0	-0.086	-0.024	48.199	0.000	0.000	0.000	0.000	0.000	0.000
95	A	518	SER	0	-0.060	-0.022	50.800	0.000	0.000	0.000	0.000	0.000	0.000
96	A	519	TRP	0	0.021	0.000	52.394	0.001	0.001	0.000	0.000	0.000	0.000
97	A	520	ASP	-1	-0.928	-0.959	54.044	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	521	SER	0	0.000	-0.001	55.984	0.000	0.000	0.000	0.000	0.000	0.000
99	A	522	SER	0	-0.060	-0.035	53.614	0.001	0.001	0.000	0.000	0.000	0.000
100	A	523	LYS	1	0.992	1.017	48.820	0.013	0.013	0.000	0.000	0.000	0.000
101	A	524	GLU	-1	-0.899	-0.956	47.481	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	525	TRP	0	-0.079	-0.033	40.912	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	526	ILE	0	0.000	-0.017	42.798	0.000	0.000	0.000	0.000	0.000	0.000
104	A	527	ILE	0	-0.060	-0.014	40.682	0.000	0.000	0.000	0.000	0.000	0.000
105	A	528	ASP	-1	-0.803	-0.882	40.580	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	529	LEU	0	-0.027	-0.015	34.035	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	530	PRO	0	-0.053	-0.034	36.410	0.002	0.002	0.000	0.000	0.000	0.000
108	A	531	GLN	0	0.073	0.031	36.683	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	532	ASN	0	-0.044	-0.024	32.925	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	533	GLU	-1	-0.799	-0.854	31.794	-0.089	-0.089	0.000	0.000	0.000	0.000
111	A	534	ASP	-1	-0.766	-0.878	29.892	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	535	ILE	0	-0.030	-0.036	30.250	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	536	GLU	-1	-0.918	-0.962	25.195	-0.115	-0.115	0.000	0.000	0.000	0.000
114	A	537	ALA	0	-0.059	-0.046	27.065	0.005	0.005	0.000	0.000	0.000	0.000
115	A	538	ILE	0	-0.004	-0.002	29.171	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	539	CYS	0	-0.047	-0.010	31.738	0.001	0.001	0.000	0.000	0.000	0.000
117	A	540	LEU	0	0.012	0.011	33.884	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	541	GLY	0	-0.001	-0.007	36.650	0.001	0.001	0.000	0.000	0.000	0.000
119	A	542	GLN	0	-0.112	-0.055	38.371	0.004	0.004	0.000	0.000	0.000	0.000
120	A	543	GLY	0	0.004	-0.010	41.951	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	544	TRP	0	-0.106	-0.068	34.701	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	545	ALA	0	0.021	0.023	37.724	0.002	0.002	0.000	0.000	0.000	0.000
123	A	546	ALA	0	-0.028	-0.027	33.363	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	547	ALA	0	0.033	0.017	32.649	0.003	0.003	0.000	0.000	0.000	0.000
125	A	548	ALA	0	-0.022	-0.012	27.441	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	549	THR	0	-0.039	-0.049	29.356	0.001	0.001	0.000	0.000	0.000	0.000
127	A	550	SER	0	0.098	0.062	26.694	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	551	ALA	0	-0.043	-0.010	26.858	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	552	LEU	0	-0.044	-0.020	22.525	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	553	LEU	0	-0.020	0.007	26.691	0.000	0.000	0.000	0.000	0.000	0.000
131	A	554	LEU	0	0.007	0.003	29.298	0.004	0.004	0.000	0.000	0.000	0.000
132	A	555	ARG	1	0.862	0.917	31.419	0.071	0.071	0.000	0.000	0.000	0.000
133	A	556	LEU	0	0.011	0.006	34.987	0.003	0.003	0.000	0.000	0.000	0.000
134	A	557	PHE	0	0.032	0.011	36.660	0.000	0.000	0.000	0.000	0.000	0.000
135	A	558	THR	0	0.002	-0.001	40.734	0.001	0.001	0.000	0.000	0.000	0.000
136	A	559	ILE	0	0.028	0.013	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	560	GLY	0	0.035	0.028	44.322	0.001	0.001	0.000	0.000	0.000	0.000
138	A	561	GLY	0	0.014	0.024	44.656	0.000	0.000	0.000	0.000	0.000	0.000
139	A	562	VAL	0	-0.074	-0.039	45.639	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	563	GLN	0	0.017	0.009	41.011	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	564	LYS	1	0.819	0.885	40.410	0.044	0.044	0.000	0.000	0.000	0.000
142	A	565	GLU	-1	-0.822	-0.905	37.752	-0.050	-0.050	0.000	0.000	0.000	0.000
143	A	566	VAL	0	0.027	0.009	34.301	0.001	0.001	0.000	0.000	0.000	0.000
144	A	567	PHE	0	-0.067	-0.023	29.224	0.000	0.000	0.000	0.000	0.000	0.000
145	A	568	SER	0	0.042	0.021	28.144	0.002	0.002	0.000	0.000	0.000	0.000
146	A	569	LEU	0	-0.030	-0.015	24.764	0.001	0.001	0.000	0.000	0.000	0.000
147	A	570	ALA	0	-0.018	-0.012	21.944	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	571	GLY	0	-0.001	-0.007	19.892	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	572	PRO	0	0.005	-0.004	18.661	0.015	0.015	0.000	0.000	0.000	0.000
150	A	573	VAL	0	0.048	0.028	20.490	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	574	VAL	0	-0.062	-0.027	18.592	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	575	SER	0	0.007	-0.019	21.890	0.013	0.013	0.000	0.000	0.000	0.000
153	A	576	MET	0	-0.028	-0.008	25.169	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	577	ALA	0	0.017	0.021	28.267	0.007	0.007	0.000	0.000	0.000	0.000
155	A	578	GLY	0	0.049	0.010	30.985	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	579	HIS	0	-0.021	-0.008	34.317	0.002	0.002	0.000	0.000	0.000	0.000
157	A	580	GLY	0	0.086	0.046	36.962	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	581	GLU	-1	-0.845	-0.908	39.024	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	582	GLN	0	-0.025	-0.006	33.917	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	583	LEU	0	0.034	0.018	30.969	0.002	0.002	0.000	0.000	0.000	0.000
161	A	584	PHE	0	-0.051	-0.023	25.093	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	585	ILE	0	0.048	0.025	24.759	0.002	0.002	0.000	0.000	0.000	0.000
163	A	586	VAL	0	0.026	0.013	20.378	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	587	TYR	0	0.030	0.018	19.876	0.005	0.005	0.000	0.000	0.000	0.000
165	A	588	HIS	0	-0.024	-0.006	15.344	-0.024	-0.024	0.000	0.000	0.000	0.000
166	A	589	ARG	1	0.907	0.960	13.487	0.180	0.180	0.000	0.000	0.000	0.000
167	A	590	GLY	0	0.045	0.009	12.847	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	591	THR	0	-0.031	-0.013	7.915	0.110	0.110	0.000	0.000	0.000	0.000
169	A	592	GLY	0	0.011	0.025	7.808	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	593	PHE	0	0.025	0.001	2.397	-1.513	-0.376	1.128	-0.731	-1.535	-0.002
171	A	594	ASP	-1	-0.848	-0.918	2.992	1.963	2.605	0.101	-0.203	-0.540	0.000
172	A	595	GLY	0	0.041	0.024	4.790	-0.044	0.009	-0.001	-0.010	-0.042	0.000
173	A	596	ASP	-1	-0.799	-0.858	7.654	0.222	0.222	0.000	0.000	0.000	0.000
174	A	597	GLN	0	0.039	0.017	9.158	-0.159	-0.159	0.000	0.000	0.000	0.000
175	A	598	CYS	0	-0.056	-0.032	10.645	0.022	0.022	0.000	0.000	0.000	0.000
176	A	599	LEU	0	0.063	0.036	12.631	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	600	GLY	0	0.005	0.006	16.422	0.005	0.005	0.000	0.000	0.000	0.000
178	A	601	VAL	0	-0.021	-0.010	19.255	0.007	0.007	0.000	0.000	0.000	0.000
179	A	602	GLN	0	-0.030	-0.020	22.901	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	603	LEU	0	-0.027	0.000	26.007	0.006	0.006	0.000	0.000	0.000	0.000
181	A	604	LEU	0	0.012	0.002	29.168	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	605	GLU	-1	-0.789	-0.870	32.511	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	606	LEU	0	-0.041	-0.044	34.980	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	607	GLY	0	0.117	0.072	38.493	0.002	0.002	0.000	0.000	0.000	0.000
185	A	608	LYS	1	0.915	0.936	41.932	0.028	0.028	0.000	0.000	0.000	0.000
186	A	609	LYS	1	0.898	0.961	39.246	0.045	0.045	0.000	0.000	0.000	0.000
187	A	610	LYS	1	0.897	0.970	37.614	0.046	0.046	0.000	0.000	0.000	0.000
188	A	611	LYS	1	0.840	0.902	35.950	0.035	0.035	0.000	0.000	0.000	0.000
189	A	612	GLN	0	0.056	0.036	28.827	0.000	0.000	0.000	0.000	0.000	0.000
190	A	613	ILE	0	-0.057	-0.026	30.820	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	614	LEU	0	-0.011	-0.002	25.748	0.001	0.001	0.000	0.000	0.000	0.000
192	A	615	HIS	0	0.012	0.011	26.314	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	616	GLY	0	0.035	0.021	22.585	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	617	ASP	-1	-0.882	-0.937	21.076	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	618	PRO	0	-0.046	-0.037	17.053	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	619	LEU	0	0.022	0.008	17.950	0.016	0.016	0.000	0.000	0.000	0.000
197	A	620	PRO	0	-0.054	-0.022	17.147	0.004	0.004	0.000	0.000	0.000	0.000
198	A	621	LEU	0	0.031	0.033	14.920	0.000	0.000	0.000	0.000	0.000	0.000
199	A	622	THR	0	-0.043	-0.038	15.616	0.013	0.013	0.000	0.000	0.000	0.000
200	A	623	ARG	1	0.868	0.927	6.772	-0.342	-0.342	0.000	0.000	0.000	0.000
201	A	624	LYS	1	0.753	0.854	6.842	-1.247	-1.247	0.000	0.000	0.000	0.000
202	A	625	SER	0	-0.057	-0.024	11.692	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	626	TYR	0	-0.013	-0.019	14.366	-0.030	-0.030	0.000	0.000	0.000	0.000
204	A	627	LEU	0	-0.002	0.002	16.560	0.015	0.015	0.000	0.000	0.000	0.000
205	A	628	ALA	0	-0.013	0.002	19.772	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	629	TRP	0	-0.004	-0.003	22.880	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	630	ILE	0	-0.002	-0.006	24.257	0.003	0.003	0.000	0.000	0.000	0.000
208	A	631	GLY	0	0.071	0.034	27.008	0.000	0.000	0.000	0.000	0.000	0.000
209	A	632	PHE	0	-0.027	-0.015	30.371	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	633	SER	0	-0.041	-0.033	33.166	0.001	0.001	0.000	0.000	0.000	0.000
211	A	634	ALA	0	0.011	0.001	35.421	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	635	GLU	-1	-0.762	-0.879	38.850	0.005	0.005	0.000	0.000	0.000	0.000
213	A	636	GLY	0	0.038	0.034	37.005	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	637	THR	0	-0.071	-0.064	32.190	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	638	PRO	0	-0.038	0.007	29.203	0.003	0.003	0.000	0.000	0.000	0.000
216	A	639	CYS	0	-0.030	-0.020	28.300	0.005	0.005	0.000	0.000	0.000	0.000
217	A	640	TYR	0	-0.009	-0.038	20.613	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	641	VAL	0	-0.038	-0.017	24.395	0.008	0.008	0.000	0.000	0.000	0.000
219	A	642	ASP	-1	-0.689	-0.801	19.463	0.077	0.077	0.000	0.000	0.000	0.000
220	A	643	SER	0	0.023	0.024	17.974	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	644	GLU	-1	-0.872	-0.948	17.201	0.209	0.209	0.000	0.000	0.000	0.000
222	A	645	GLY	0	-0.008	-0.006	20.253	0.002	0.002	0.000	0.000	0.000	0.000
223	A	646	ILE	0	-0.025	0.009	20.324	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	647	VAL	0	0.001	0.006	23.500	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	648	ARG	1	0.788	0.881	19.265	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	649	MET	0	0.020	0.014	25.973	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	650	LEU	0	-0.020	-0.002	27.847	0.001	0.001	0.000	0.000	0.000	0.000
228	A	651	ASN	0	-0.006	-0.018	29.251	0.001	0.001	0.000	0.000	0.000	0.000
229	A	652	ARG	1	0.891	0.925	31.111	0.015	0.015	0.000	0.000	0.000	0.000
230	A	653	GLY	0	-0.003	0.011	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	654	LEU	0	-0.041	-0.013	29.187	0.001	0.001	0.000	0.000	0.000	0.000
232	A	655	GLY	0	0.028	0.013	29.969	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	656	ASN	0	-0.044	-0.020	29.218	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	657	THR	0	0.026	0.020	25.652	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	658	TRP	0	0.055	0.008	23.320	0.005	0.005	0.000	0.000	0.000	0.000
236	A	659	THR	0	-0.004	0.008	24.739	0.006	0.006	0.000	0.000	0.000	0.000
237	A	660	PRO	0	-0.021	-0.012	24.136	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	661	ILE	0	0.037	-0.007	26.140	0.002	0.002	0.000	0.000	0.000	0.000
239	A	662	CYS	0	-0.023	-0.012	27.687	0.002	0.002	0.000	0.000	0.000	0.000
240	A	663	ASN	0	0.023	-0.002	24.803	0.006	0.006	0.000	0.000	0.000	0.000
241	A	664	THR	0	0.050	0.016	26.729	0.005	0.005	0.000	0.000	0.000	0.000
242	A	665	ARG	1	0.923	0.963	22.842	-0.139	-0.139	0.000	0.000	0.000	0.000
243	A	666	GLU	-1	-0.813	-0.882	26.450	0.098	0.098	0.000	0.000	0.000	0.000
244	A	667	HIS	0	-0.021	0.001	29.038	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	668	CYS	0	-0.123	-0.034	27.696	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	669	LYS	1	0.948	0.972	29.596	-0.081	-0.081	0.000	0.000	0.000	0.000
247	A	670	GLY	0	0.055	0.031	28.266	0.006	0.006	0.000	0.000	0.000	0.000
248	A	671	LYS	1	0.959	0.970	19.421	-0.269	-0.269	0.000	0.000	0.000	0.000
249	A	672	SER	0	0.025	0.008	24.345	0.005	0.005	0.000	0.000	0.000	0.000
250	A	673	ASP	-1	-0.820	-0.890	26.375	0.086	0.086	0.000	0.000	0.000	0.000
251	A	674	HIS	0	-0.055	-0.046	23.501	0.019	0.019	0.000	0.000	0.000	0.000
252	A	675	TYR	0	-0.015	-0.035	27.672	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	676	TRP	0	0.017	0.012	28.209	0.003	0.003	0.000	0.000	0.000	0.000
254	A	677	VAL	0	-0.014	-0.013	28.966	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	678	VAL	0	0.000	0.005	31.042	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	679	GLY	0	0.026	0.013	33.839	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	680	ILE	0	-0.037	-0.023	30.301	0.005	0.005	0.000	0.000	0.000	0.000
258	A	681	HIS	0	0.011	0.004	34.958	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	682	GLU	-1	-0.722	-0.837	36.378	0.008	0.008	0.000	0.000	0.000	0.000
260	A	683	ASN	0	-0.061	-0.014	38.810	0.003	0.003	0.000	0.000	0.000	0.000
261	A	684	PRO	0	0.036	-0.005	42.563	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	685	GLN	0	0.030	0.030	38.044	0.003	0.003	0.000	0.000	0.000	0.000
263	A	686	GLN	0	0.001	-0.003	38.011	0.001	0.001	0.000	0.000	0.000	0.000
264	A	687	LEU	0	0.007	0.013	30.588	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	688	ARG	1	0.921	0.973	35.010	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	689	CYS	0	-0.018	-0.004	32.294	0.001	0.001	0.000	0.000	0.000	0.000
267	A	690	ILE	0	0.054	0.032	33.279	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	691	PRO	0	0.006	0.001	32.773	0.004	0.004	0.000	0.000	0.000	0.000
269	A	692	CYS	0	-0.053	-0.007	29.968	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	693	LYS	1	0.895	0.935	30.819	-0.075	-0.075	0.000	0.000	0.000	0.000
271	A	694	GLY	0	0.029	0.022	29.872	0.007	0.007	0.000	0.000	0.000	0.000
272	A	695	SER	0	0.022	0.000	26.880	0.009	0.009	0.000	0.000	0.000	0.000
273	A	696	ARG	1	0.838	0.900	19.827	-0.133	-0.133	0.000	0.000	0.000	0.000
274	A	697	PHE	0	0.017	0.008	26.572	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	698	PRO	0	0.014	0.016	29.689	0.004	0.004	0.000	0.000	0.000	0.000
276	A	699	PRO	0	-0.008	-0.008	33.395	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	700	THR	0	-0.012	-0.050	35.407	0.000	0.000	0.000	0.000	0.000	0.000
278	A	701	LEU	0	-0.023	-0.004	37.969	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	702	PRO	0	0.014	-0.009	40.181	0.002	0.002	0.000	0.000	0.000	0.000
280	A	703	ARG	1	0.859	0.918	40.728	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	704	PRO	0	-0.005	0.001	37.142	0.001	0.001	0.000	0.000	0.000	0.000
282	A	705	ALA	0	0.016	0.006	39.776	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	706	VAL	0	-0.026	-0.014	37.972	0.003	0.003	0.000	0.000	0.000	0.000
284	A	707	ALA	0	-0.007	0.005	36.627	0.000	0.000	0.000	0.000	0.000	0.000
285	A	708	ILE	0	-0.012	-0.011	37.455	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	709	LEU	0	-0.013	-0.007	31.886	0.003	0.003	0.000	0.000	0.000	0.000
287	A	710	SER	0	0.001	-0.008	35.758	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	711	PHE	0	-0.009	-0.009	31.661	0.004	0.004	0.000	0.000	0.000	0.000
289	A	712	LYS	1	0.821	0.902	28.927	-0.080	-0.080	0.000	0.000	0.000	0.000
290	A	713	LEU	0	0.005	0.002	29.866	0.005	0.005	0.000	0.000	0.000	0.000
291	A	714	PRO	0	-0.045	-0.012	25.566	0.003	0.003	0.000	0.000	0.000	0.000
292	A	715	TYR	0	0.022	-0.002	27.814	0.002	0.002	0.000	0.000	0.000	0.000
293	A	716	CYS	0	-0.016	-0.013	28.548	0.008	0.008	0.000	0.000	0.000	0.000
294	A	717	GLN	0	-0.024	-0.027	30.731	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	718	ILE	0	0.052	0.030	32.720	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	719	ALA	0	0.002	0.007	34.664	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	720	THR	0	-0.040	-0.016	37.266	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	721	GLU	-1	-0.837	-0.929	39.171	0.038	0.038	0.000	0.000	0.000	0.000
299	A	722	LYS	1	0.782	0.870	36.065	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	723	GLY	0	0.046	0.031	36.113	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	724	GLN	0	-0.009	0.004	36.468	0.000	0.000	0.000	0.000	0.000	0.000
302	A	725	MET	0	-0.024	-0.022	38.417	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	726	GLU	-1	-0.777	-0.880	35.901	0.040	0.040	0.000	0.000	0.000	0.000
304	A	727	GLU	-1	-0.809	-0.884	33.442	0.042	0.042	0.000	0.000	0.000	0.000
305	A	728	GLN	0	-0.011	-0.014	35.637	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	729	PHE	0	0.002	0.004	38.069	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	730	TRP	0	0.038	0.010	34.085	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	731	ARG	1	0.839	0.915	34.998	-0.039	-0.039	0.000	0.000	0.000	0.000
309	A	732	SER	0	-0.030	-0.042	36.064	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	733	VAL	0	0.002	0.000	36.824	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	734	ILE	0	-0.034	-0.013	31.149	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	735	PHE	0	-0.031	-0.020	33.665	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	736	HIS	1	0.861	0.932	37.482	-0.013	-0.013	0.000	0.000	0.000	0.000
314	A	737	ASN	0	0.039	0.026	35.401	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	738	HIS	0	-0.028	-0.029	37.943	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	739	LEU	0	0.021	0.013	39.244	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	740	ASP	-1	-0.832	-0.907	41.043	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	741	TYR	0	-0.135	-0.089	37.092	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	742	LEU	0	0.010	-0.005	40.431	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	743	ALA	0	0.023	0.021	43.299	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	744	LYS	1	0.895	0.959	38.348	0.024	0.024	0.000	0.000	0.000	0.000
322	A	745	ASN	0	-0.097	-0.060	39.474	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	746	GLY	0	0.002	0.012	43.936	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	747	TYR	0	-0.079	-0.043	41.677	0.000	0.000	0.000	0.000	0.000	0.000
325	A	748	GLU	-1	-0.922	-0.956	46.593	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	749	TYR	0	-0.116	-0.078	46.297	0.001	0.001	0.000	0.000	0.000	0.000
327	A	750	GLU	-1	-0.870	-0.932	48.102	0.002	0.002	0.000	0.000	0.000	0.000
328	A	751	GLU	-1	-0.851	-0.927	49.418	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	752	SER	0	0.001	-0.001	51.053	0.001	0.001	0.000	0.000	0.000	0.000
330	A	753	THR	0	0.033	0.012	45.749	0.002	0.002	0.000	0.000	0.000	0.000
331	A	754	LYS	1	0.924	0.963	45.857	0.005	0.005	0.000	0.000	0.000	0.000
332	A	755	ASN	0	-0.001	0.006	47.629	0.001	0.001	0.000	0.000	0.000	0.000
333	A	756	GLN	0	-0.033	-0.024	47.834	0.000	0.000	0.000	0.000	0.000	0.000
334	A	757	ALA	0	0.044	0.030	43.982	0.002	0.002	0.000	0.000	0.000	0.000
335	A	758	THR	0	0.008	-0.002	45.506	0.001	0.001	0.000	0.000	0.000	0.000
336	A	759	LYS	1	0.879	0.930	47.218	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	760	GLU	-1	-0.808	-0.879	43.750	0.018	0.018	0.000	0.000	0.000	0.000
338	A	761	GLN	0	0.013	0.003	42.023	0.002	0.002	0.000	0.000	0.000	0.000
339	A	762	GLN	0	0.052	0.024	44.668	0.001	0.001	0.000	0.000	0.000	0.000
340	A	763	GLU	-1	-0.888	-0.920	47.629	0.022	0.022	0.000	0.000	0.000	0.000
341	A	764	LEU	0	-0.010	-0.011	41.789	0.002	0.002	0.000	0.000	0.000	0.000
342	A	765	LEU	0	0.021	0.017	42.301	0.002	0.002	0.000	0.000	0.000	0.000
343	A	766	MET	0	-0.029	-0.012	45.319	0.001	0.001	0.000	0.000	0.000	0.000
344	A	767	LYS	1	0.848	0.910	46.616	-0.024	-0.024	0.000	0.000	0.000	0.000
345	A	768	MET	0	0.006	0.007	40.744	0.002	0.002	0.000	0.000	0.000	0.000
346	A	769	LEU	0	0.003	0.013	44.898	0.001	0.001	0.000	0.000	0.000	0.000
347	A	770	ALA	0	0.005	-0.011	47.267	0.000	0.000	0.000	0.000	0.000	0.000
348	A	771	LEU	0	-0.009	-0.004	43.429	0.000	0.000	0.000	0.000	0.000	0.000
349	A	772	SER	0	0.000	-0.020	44.396	0.002	0.002	0.000	0.000	0.000	0.000
350	A	773	CYS	0	-0.062	-0.036	45.945	0.000	0.000	0.000	0.000	0.000	0.000
351	A	774	LYS	1	0.915	0.961	49.602	-0.027	-0.027	0.000	0.000	0.000	0.000
352	A	775	LEU	0	-0.026	-0.005	43.852	0.001	0.001	0.000	0.000	0.000	0.000
353	A	776	GLU	-1	-0.883	-0.921	47.370	0.027	0.027	0.000	0.000	0.000	0.000
354	A	777	ARG	1	0.942	0.989	41.024	-0.038	-0.038	0.000	0.000	0.000	0.000
355	A	778	GLU	-1	-0.790	-0.922	46.237	0.020	0.020	0.000	0.000	0.000	0.000
356	A	779	PHE	0	0.013	0.013	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	780	ARG	1	1.005	1.007	38.528	-0.036	-0.036	0.000	0.000	0.000	0.000
358	A	781	CYS	0	-0.095	-0.030	43.443	0.000	0.000	0.000	0.000	0.000	0.000
359	A	782	VAL	0	0.024	-0.001	46.491	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	783	GLU	-1	-0.862	-0.940	39.756	0.021	0.021	0.000	0.000	0.000	0.000
361	A	784	LEU	0	-0.038	-0.024	41.249	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	785	ALA	0	-0.006	-0.019	43.736	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	786	ASP	-1	-0.823	-0.897	42.788	0.004	0.004	0.000	0.000	0.000	0.000
364	A	787	LEU	0	-0.024	-0.008	39.544	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	788	MET	0	-0.131	-0.039	43.745	0.000	0.000	0.000	0.000	0.000	0.000
366	A	789	THR	0	0.006	-0.005	47.252	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	790	GLN	0	0.112	0.040	49.924	0.001	0.001	0.000	0.000	0.000	0.000
368	A	791	ASN	0	-0.034	-0.015	53.015	0.000	0.000	0.000	0.000	0.000	0.000
369	A	792	ALA	0	0.021	0.012	50.608	0.001	0.001	0.000	0.000	0.000	0.000
370	A	793	VAL	0	0.100	0.051	49.956	0.001	0.001	0.000	0.000	0.000	0.000
371	A	794	ASN	0	0.026	-0.001	52.445	0.001	0.001	0.000	0.000	0.000	0.000
372	A	795	LEU	0	-0.043	-0.008	54.588	0.000	0.000	0.000	0.000	0.000	0.000
373	A	796	ALA	0	0.047	0.014	51.820	0.001	0.001	0.000	0.000	0.000	0.000
374	A	797	ILE	0	0.005	0.026	53.803	0.001	0.001	0.000	0.000	0.000	0.000
375	A	798	LYS	1	0.838	0.905	56.111	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	799	TYR	0	-0.008	-0.003	52.124	0.001	0.001	0.000	0.000	0.000	0.000
377	A	800	ALA	0	0.090	0.048	53.864	0.001	0.001	0.000	0.000	0.000	0.000
378	A	801	SER	0	-0.030	-0.031	55.645	0.000	0.000	0.000	0.000	0.000	0.000
379	A	802	ARG	1	0.856	0.906	58.476	-0.013	-0.013	0.000	0.000	0.000	0.000
380	A	803	SER	0	-0.019	0.042	55.631	0.000	0.000	0.000	0.000	0.000	0.000
381	A	804	ARG	1	0.901	0.958	57.791	-0.014	-0.014	0.000	0.000	0.000	0.000
382	A	805	LYS	1	0.848	0.910	52.649	-0.022	-0.022	0.000	0.000	0.000	0.000
383	A	806	LEU	0	0.039	0.014	56.041	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	807	ILE	0	0.054	0.019	53.660	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	808	LEU	0	0.016	0.017	50.104	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	809	ALA	0	0.012	-0.004	53.341	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	810	GLN	0	-0.056	-0.023	56.028	0.000	0.000	0.000	0.000	0.000	0.000
388	A	811	LYS	1	0.848	0.902	50.421	-0.010	-0.010	0.000	0.000	0.000	0.000
389	A	812	LEU	0	0.013	0.006	49.860	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	813	SER	0	-0.044	-0.040	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	814	GLU	-1	-0.788	-0.870	53.189	0.006	0.006	0.000	0.000	0.000	0.000
392	A	815	LEU	0	0.064	0.045	47.498	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	816	ALA	0	-0.034	-0.021	51.320	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	817	VAL	0	-0.063	-0.035	53.706	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	818	GLU	-1	-0.915	-0.954	49.511	0.001	0.001	0.000	0.000	0.000	0.000
396	A	819	LYS	1	0.889	0.937	46.110	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	820	ALA	0	-0.081	-0.047	51.417	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	821	ALA	0	0.000	-0.002	53.319	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	822	GLU	-1	-0.920	-0.961	47.813	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	823	LEU	0	-0.108	-0.038	51.241	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	824	THR	0	-0.095	-0.035	53.023	-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)