FMO DATABASE

FMODB ID: 5227Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6749821.344129
FMO2-HF: Nuclear repulsion	6589405.292513
FMO2-HF: Total energy	-160416.051615
FMO2-MP2: Total energy	-160877.064642

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.
-1.824	1.605	0.963	-1.45	-2.944	-0.002

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 : 0.021 / q_NPA : -0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	426	PRO	0	0.015	-0.001	3.869	-0.472	0.929	-0.016	-0.591	-0.794	0.002
4	A	427	THR	0	-0.053	-0.039	6.220	0.352	0.352	0.000	0.000	0.000	0.000
5	A	428	PRO	0	-0.002	-0.005	8.649	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	429	ARG	1	0.905	0.958	12.215	0.341	0.341	0.000	0.000	0.000	0.000
7	A	430	GLN	0	-0.006	-0.012	13.986	0.018	0.018	0.000	0.000	0.000	0.000
8	A	431	LYS	1	0.987	1.008	17.062	0.004	0.004	0.000	0.000	0.000	0.000
9	A	432	PRO	0	0.035	0.025	20.384	0.009	0.009	0.000	0.000	0.000	0.000
10	A	433	PHE	0	-0.078	-0.041	22.280	0.011	0.011	0.000	0.000	0.000	0.000
11	A	434	GLN	0	0.077	0.057	25.821	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	435	SER	0	0.009	-0.012	28.446	0.006	0.006	0.000	0.000	0.000	0.000
13	A	436	GLY	0	0.025	0.019	29.332	0.000	0.000	0.000	0.000	0.000	0.000
14	A	437	SER	0	-0.055	-0.030	29.393	0.001	0.001	0.000	0.000	0.000	0.000
15	A	438	THR	0	-0.019	-0.021	29.910	0.003	0.003	0.000	0.000	0.000	0.000
16	A	439	PRO	0	-0.021	-0.022	27.159	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	440	LEU	0	0.049	0.019	29.070	0.002	0.002	0.000	0.000	0.000	0.000
18	A	441	HIS	0	-0.007	0.006	27.366	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	442	LEU	0	-0.062	-0.017	31.685	0.004	0.004	0.000	0.000	0.000	0.000
20	A	443	THR	0	0.078	0.044	34.047	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	444	HIS	0	0.060	0.032	37.295	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	445	ARG	1	0.818	0.935	31.709	0.009	0.009	0.000	0.000	0.000	0.000
23	A	446	PHE	0	0.023	0.000	34.368	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	447	MET	0	-0.020	0.004	33.924	0.000	0.000	0.000	0.000	0.000	0.000
25	A	448	VAL	0	0.016	0.006	33.779	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	449	TRP	0	-0.022	-0.005	34.652	0.003	0.003	0.000	0.000	0.000	0.000
27	A	450	ASN	0	0.010	0.002	34.916	0.002	0.002	0.000	0.000	0.000	0.000
28	A	451	SER	0	-0.024	-0.048	36.910	0.002	0.002	0.000	0.000	0.000	0.000
29	A	452	ILE	0	-0.011	0.019	39.487	0.001	0.001	0.000	0.000	0.000	0.000
30	A	453	GLY	0	0.052	0.004	40.669	0.001	0.001	0.000	0.000	0.000	0.000
31	A	454	ILE	0	-0.103	-0.047	38.691	0.001	0.001	0.000	0.000	0.000	0.000
32	A	455	ILE	0	0.057	0.043	38.568	0.000	0.000	0.000	0.000	0.000	0.000
33	A	456	ARG	1	0.800	0.880	38.319	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	457	CYS	0	-0.020	-0.020	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	458	TYR	0	-0.074	-0.047	39.154	0.004	0.004	0.000	0.000	0.000	0.000
36	A	459	ASN	0	0.026	0.009	37.968	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	460	ASP	-1	-0.869	-0.916	39.481	0.013	0.013	0.000	0.000	0.000	0.000
38	A	461	GLU	-1	-0.957	-0.980	41.721	0.008	0.008	0.000	0.000	0.000	0.000
39	A	462	GLN	0	-0.144	-0.065	43.699	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	463	ASP	-1	-0.851	-0.925	45.435	0.001	0.001	0.000	0.000	0.000	0.000
41	A	464	ASN	0	0.006	-0.008	40.049	0.001	0.001	0.000	0.000	0.000	0.000
42	A	465	ALA	0	-0.010	0.012	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	466	ILE	0	0.000	-0.005	40.006	0.000	0.000	0.000	0.000	0.000	0.000
44	A	467	ASP	-1	-0.873	-0.924	42.936	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	468	VAL	0	-0.018	-0.006	43.110	0.001	0.001	0.000	0.000	0.000	0.000
46	A	469	GLU	-1	-0.782	-0.851	43.839	0.006	0.006	0.000	0.000	0.000	0.000
47	A	470	PHE	0	0.070	0.022	44.047	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	471	HIS	0	-0.106	-0.050	40.262	0.002	0.002	0.000	0.000	0.000	0.000
49	A	472	ASP	-1	-0.850	-0.886	45.783	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	473	THR	0	-0.001	-0.022	48.927	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	474	SER	0	-0.117	-0.071	51.192	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	475	ILE	0	-0.036	-0.007	46.547	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	476	HIS	0	0.004	-0.006	48.977	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	477	HIS	0	-0.014	0.010	50.553	0.001	0.001	0.000	0.000	0.000	0.000
55	A	478	ALA	0	-0.004	-0.005	48.791	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	479	THR	0	-0.044	-0.032	47.539	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	480	HIS	0	-0.017	-0.012	47.136	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	481	LEU	0	-0.026	-0.019	44.510	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	482	SER	0	0.070	0.034	46.077	0.001	0.001	0.000	0.000	0.000	0.000
60	A	483	ASN	0	-0.017	0.001	39.629	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	484	THR	0	-0.001	-0.027	43.231	0.001	0.001	0.000	0.000	0.000	0.000
62	A	485	LEU	0	-0.026	-0.011	41.677	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	486	ASN	0	-0.022	-0.001	38.631	0.000	0.000	0.000	0.000	0.000	0.000
64	A	487	TYR	0	-0.020	-0.020	37.389	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	488	THR	0	-0.005	-0.021	32.317	0.004	0.004	0.000	0.000	0.000	0.000
66	A	489	ILE	0	-0.040	-0.024	30.146	0.004	0.004	0.000	0.000	0.000	0.000
67	A	490	ALA	0	0.027	-0.004	33.704	0.000	0.000	0.000	0.000	0.000	0.000
68	A	491	ASP	-1	-0.825	-0.920	34.746	-0.028	-0.028	0.000	0.000	0.000	0.000
69	A	492	LEU	0	-0.037	-0.007	36.877	0.001	0.001	0.000	0.000	0.000	0.000
70	A	493	SER	0	0.038	0.025	39.443	0.000	0.000	0.000	0.000	0.000	0.000
71	A	494	HIS	0	-0.013	-0.021	41.858	0.002	0.002	0.000	0.000	0.000	0.000
72	A	495	GLU	-1	-0.800	-0.882	44.515	-0.023	-0.023	0.000	0.000	0.000	0.000
73	A	496	ALA	0	0.023	0.018	43.178	0.000	0.000	0.000	0.000	0.000	0.000
74	A	497	ILE	0	0.022	0.024	41.987	0.001	0.001	0.000	0.000	0.000	0.000
75	A	498	LEU	0	-0.014	-0.008	36.773	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	499	LEU	0	0.000	-0.005	38.182	0.002	0.002	0.000	0.000	0.000	0.000
77	A	500	ALA	0	0.035	0.011	34.824	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	501	CYS	0	0.031	0.022	35.022	0.004	0.004	0.000	0.000	0.000	0.000
79	A	502	GLU	-1	-0.827	-0.865	30.388	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	503	SER	0	-0.051	-0.051	33.479	0.004	0.004	0.000	0.000	0.000	0.000
81	A	504	THR	0	-0.059	-0.030	34.997	0.003	0.003	0.000	0.000	0.000	0.000
82	A	505	ASP	-1	-0.920	-0.968	37.311	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	506	GLU	-1	-0.960	-0.969	39.273	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	507	LEU	0	-0.084	-0.037	40.571	0.000	0.000	0.000	0.000	0.000	0.000
85	A	508	ALA	0	0.039	0.023	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	509	SER	0	-0.046	-0.032	34.707	0.001	0.001	0.000	0.000	0.000	0.000
87	A	510	LYS	1	0.808	0.880	36.741	0.031	0.031	0.000	0.000	0.000	0.000
88	A	511	LEU	0	-0.012	-0.001	36.539	0.000	0.000	0.000	0.000	0.000	0.000
89	A	512	HIS	0	-0.014	-0.018	39.244	0.000	0.000	0.000	0.000	0.000	0.000
90	A	513	CYS	0	-0.031	-0.009	41.416	0.000	0.000	0.000	0.000	0.000	0.000
91	A	514	LEU	0	0.005	-0.005	43.556	0.001	0.001	0.000	0.000	0.000	0.000
92	A	515	HIS	0	-0.025	-0.019	46.430	0.001	0.001	0.000	0.000	0.000	0.000
93	A	516	PHE	0	0.001	-0.008	45.543	0.000	0.000	0.000	0.000	0.000	0.000
94	A	517	SER	0	-0.052	-0.026	48.321	0.001	0.001	0.000	0.000	0.000	0.000
95	A	518	SER	0	-0.072	-0.040	51.001	0.000	0.000	0.000	0.000	0.000	0.000
96	A	519	TRP	0	0.005	-0.005	52.785	0.001	0.001	0.000	0.000	0.000	0.000
97	A	520	ASP	-1	-0.861	-0.905	54.597	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	521	SER	0	0.011	0.005	56.386	0.001	0.001	0.000	0.000	0.000	0.000
99	A	522	SER	0	-0.077	-0.040	53.726	0.001	0.001	0.000	0.000	0.000	0.000
100	A	523	LYS	1	0.906	0.942	49.581	0.013	0.013	0.000	0.000	0.000	0.000
101	A	524	GLU	-1	-0.834	-0.912	47.778	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	525	TRP	0	-0.060	-0.012	41.412	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	526	ILE	0	0.005	-0.006	43.016	0.000	0.000	0.000	0.000	0.000	0.000
104	A	527	ILE	0	-0.059	-0.020	40.714	0.000	0.000	0.000	0.000	0.000	0.000
105	A	528	ASP	-1	-0.780	-0.867	40.598	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	529	LEU	0	-0.030	-0.014	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	530	PRO	0	-0.046	-0.032	36.408	0.002	0.002	0.000	0.000	0.000	0.000
108	A	531	GLN	0	0.084	0.036	36.569	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	532	ASN	0	-0.069	-0.036	32.937	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	533	GLU	-1	-0.806	-0.862	31.948	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	534	ASP	-1	-0.757	-0.879	29.964	-0.058	-0.058	0.000	0.000	0.000	0.000
112	A	535	ILE	0	-0.019	-0.020	30.466	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	536	GLU	-1	-0.927	-0.967	25.217	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	537	ALA	0	-0.050	-0.039	27.172	0.003	0.003	0.000	0.000	0.000	0.000
115	A	538	ILE	0	0.004	-0.001	29.224	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	539	CYS	0	-0.058	-0.010	31.956	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	540	LEU	0	0.021	0.015	34.241	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	541	GLY	0	0.012	-0.010	36.725	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	542	GLN	0	-0.109	-0.054	39.020	0.003	0.003	0.000	0.000	0.000	0.000
120	A	543	GLY	0	0.023	0.008	42.539	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	544	TRP	0	-0.141	-0.074	35.119	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	545	ALA	0	0.036	0.025	38.240	0.002	0.002	0.000	0.000	0.000	0.000
123	A	546	ALA	0	-0.023	-0.025	33.696	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	547	ALA	0	0.036	0.019	32.872	0.003	0.003	0.000	0.000	0.000	0.000
125	A	548	ALA	0	-0.017	-0.010	27.789	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	549	THR	0	-0.033	-0.045	29.199	0.002	0.002	0.000	0.000	0.000	0.000
127	A	550	SER	0	0.056	0.031	26.600	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	551	ALA	0	-0.038	-0.007	26.742	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	552	LEU	0	-0.036	-0.018	22.359	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	553	LEU	0	-0.015	0.010	26.504	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	554	LEU	0	-0.004	-0.007	29.192	0.002	0.002	0.000	0.000	0.000	0.000
132	A	555	ARG	1	0.851	0.919	31.380	0.063	0.063	0.000	0.000	0.000	0.000
133	A	556	LEU	0	-0.004	-0.002	34.876	0.002	0.002	0.000	0.000	0.000	0.000
134	A	557	PHE	0	0.033	0.008	36.741	0.000	0.000	0.000	0.000	0.000	0.000
135	A	558	THR	0	0.002	-0.007	40.968	0.000	0.000	0.000	0.000	0.000	0.000
136	A	559	ILE	0	0.002	-0.001	42.964	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	560	GLY	0	0.055	0.040	44.595	0.002	0.002	0.000	0.000	0.000	0.000
138	A	561	GLY	0	0.010	0.012	44.550	0.001	0.001	0.000	0.000	0.000	0.000
139	A	562	VAL	0	-0.057	-0.033	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	563	GLN	0	0.037	0.014	40.474	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	564	LYS	1	0.812	0.888	40.560	0.047	0.047	0.000	0.000	0.000	0.000
142	A	565	GLU	-1	-0.807	-0.893	37.741	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	566	VAL	0	0.014	0.003	34.512	0.001	0.001	0.000	0.000	0.000	0.000
144	A	567	PHE	0	-0.067	-0.023	29.389	0.000	0.000	0.000	0.000	0.000	0.000
145	A	568	SER	0	0.054	0.024	27.822	0.002	0.002	0.000	0.000	0.000	0.000
146	A	569	LEU	0	-0.028	-0.013	24.607	0.000	0.000	0.000	0.000	0.000	0.000
147	A	570	ALA	0	-0.020	-0.016	21.722	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	571	GLY	0	0.002	0.000	19.695	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	572	PRO	0	0.002	-0.007	18.674	0.014	0.014	0.000	0.000	0.000	0.000
150	A	573	VAL	0	0.047	0.033	20.501	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	574	VAL	0	-0.059	-0.031	18.741	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	575	SER	0	-0.004	-0.028	22.107	0.014	0.014	0.000	0.000	0.000	0.000
153	A	576	MET	0	-0.026	-0.010	25.467	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	577	ALA	0	0.024	0.018	28.599	0.007	0.007	0.000	0.000	0.000	0.000
155	A	578	GLY	0	0.066	0.017	31.547	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	579	HIS	0	-0.054	-0.023	34.768	0.002	0.002	0.000	0.000	0.000	0.000
157	A	580	GLY	0	0.081	0.044	37.468	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	581	GLU	-1	-0.843	-0.902	39.639	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	582	GLN	0	-0.048	-0.014	34.446	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	583	LEU	0	0.032	0.020	31.399	0.003	0.003	0.000	0.000	0.000	0.000
161	A	584	PHE	0	-0.069	-0.030	25.345	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	585	ILE	0	0.053	0.029	25.187	0.004	0.004	0.000	0.000	0.000	0.000
163	A	586	VAL	0	0.007	-0.001	20.774	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	587	TYR	0	0.040	0.026	19.853	0.010	0.010	0.000	0.000	0.000	0.000
165	A	588	HIS	0	-0.052	-0.044	15.282	-0.039	-0.039	0.000	0.000	0.000	0.000
166	A	589	ARG	1	0.894	0.945	13.229	0.256	0.256	0.000	0.000	0.000	0.000
167	A	590	GLY	0	0.051	0.019	13.121	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	591	THR	0	-0.017	-0.007	8.195	0.097	0.097	0.000	0.000	0.000	0.000
169	A	592	GLY	0	0.023	0.030	7.767	-0.051	-0.051	0.000	0.000	0.000	0.000
170	A	593	PHE	0	0.015	-0.002	2.555	-1.611	-0.315	0.888	-0.655	-1.530	-0.003
171	A	594	ASP	-1	-0.855	-0.925	2.924	1.048	1.722	0.092	-0.193	-0.573	-0.001
172	A	595	GLY	0	0.040	0.021	4.770	-0.016	0.042	-0.001	-0.011	-0.047	0.000
173	A	596	ASP	-1	-0.799	-0.871	7.523	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	597	GLN	0	0.054	0.024	9.386	-0.141	-0.141	0.000	0.000	0.000	0.000
175	A	598	CYS	0	-0.088	-0.038	10.681	0.011	0.011	0.000	0.000	0.000	0.000
176	A	599	LEU	0	0.053	0.031	12.617	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	600	GLY	0	-0.009	0.006	16.412	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	601	VAL	0	-0.025	-0.007	19.270	0.012	0.012	0.000	0.000	0.000	0.000
179	A	602	GLN	0	-0.006	-0.001	23.030	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	603	LEU	0	-0.017	-0.006	26.223	0.007	0.007	0.000	0.000	0.000	0.000
181	A	604	LEU	0	0.020	0.004	29.469	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	605	GLU	-1	-0.763	-0.848	32.883	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	606	LEU	0	0.021	-0.012	34.997	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	607	GLY	0	0.088	0.049	38.337	0.001	0.001	0.000	0.000	0.000	0.000
185	A	608	LYS	1	0.919	0.951	41.840	0.033	0.033	0.000	0.000	0.000	0.000
186	A	609	LYS	1	0.892	0.958	39.764	0.055	0.055	0.000	0.000	0.000	0.000
187	A	610	LYS	1	0.884	0.948	37.893	0.051	0.051	0.000	0.000	0.000	0.000
188	A	611	LYS	1	0.829	0.900	36.279	0.048	0.048	0.000	0.000	0.000	0.000
189	A	612	GLN	0	0.043	0.032	28.823	0.003	0.003	0.000	0.000	0.000	0.000
190	A	613	ILE	0	-0.052	-0.023	31.053	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	614	LEU	0	-0.016	-0.002	25.750	0.000	0.000	0.000	0.000	0.000	0.000
192	A	615	HIS	0	-0.001	-0.011	26.039	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	616	GLY	0	0.047	0.035	22.506	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	617	ASP	-1	-0.876	-0.939	20.623	-0.136	-0.136	0.000	0.000	0.000	0.000
195	A	618	PRO	0	-0.032	-0.027	16.902	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	619	LEU	0	0.019	0.017	18.482	0.015	0.015	0.000	0.000	0.000	0.000
197	A	620	PRO	0	-0.032	-0.013	17.194	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	621	LEU	0	0.025	0.035	14.635	0.008	0.008	0.000	0.000	0.000	0.000
199	A	622	THR	0	-0.058	-0.045	15.399	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	623	ARG	1	0.872	0.926	6.470	0.010	0.010	0.000	0.000	0.000	0.000
201	A	624	LYS	1	0.760	0.866	7.033	-0.801	-0.801	0.000	0.000	0.000	0.000
202	A	625	SER	0	-0.046	-0.016	11.291	0.006	0.006	0.000	0.000	0.000	0.000
203	A	626	TYR	0	0.020	-0.004	13.936	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	627	LEU	0	0.003	0.007	16.579	0.013	0.013	0.000	0.000	0.000	0.000
205	A	628	ALA	0	-0.004	-0.006	20.000	0.003	0.003	0.000	0.000	0.000	0.000
206	A	629	TRP	0	-0.008	-0.004	22.981	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	630	ILE	0	0.005	-0.001	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	631	GLY	0	0.070	0.049	27.115	0.003	0.003	0.000	0.000	0.000	0.000
209	A	632	PHE	0	-0.012	-0.009	30.530	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	633	SER	0	-0.034	-0.034	33.204	0.003	0.003	0.000	0.000	0.000	0.000
211	A	634	ALA	0	0.003	-0.003	35.479	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	635	GLU	-1	-0.747	-0.868	38.925	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	636	GLY	0	0.052	0.041	37.308	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	637	THR	0	-0.056	-0.052	32.320	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	638	PRO	0	-0.034	0.014	29.552	0.003	0.003	0.000	0.000	0.000	0.000
216	A	639	CYS	0	-0.040	-0.031	28.421	0.002	0.002	0.000	0.000	0.000	0.000
217	A	640	TYR	0	-0.031	-0.043	20.317	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	641	VAL	0	-0.007	-0.005	24.092	0.006	0.006	0.000	0.000	0.000	0.000
219	A	642	ASP	-1	-0.674	-0.773	18.799	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	643	SER	0	-0.040	-0.050	17.851	0.002	0.002	0.000	0.000	0.000	0.000
221	A	644	GLU	-1	-0.814	-0.853	17.232	0.128	0.128	0.000	0.000	0.000	0.000
222	A	645	GLY	0	0.003	-0.008	20.243	0.004	0.004	0.000	0.000	0.000	0.000
223	A	646	ILE	0	-0.037	-0.007	20.202	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	647	VAL	0	0.009	0.015	23.196	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	648	ARG	1	0.776	0.846	19.159	0.013	0.013	0.000	0.000	0.000	0.000
226	A	649	MET	0	0.026	0.015	25.994	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	650	LEU	0	-0.017	0.002	27.781	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	651	ASN	0	-0.020	-0.023	29.149	0.004	0.004	0.000	0.000	0.000	0.000
229	A	652	ARG	1	0.880	0.925	31.085	0.036	0.036	0.000	0.000	0.000	0.000
230	A	653	GLY	0	0.006	0.004	33.462	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	654	LEU	0	-0.049	-0.012	29.139	0.001	0.001	0.000	0.000	0.000	0.000
232	A	655	GLY	0	0.045	0.025	29.820	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	656	ASN	0	-0.035	-0.021	29.316	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	657	THR	0	0.021	0.011	25.587	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	658	TRP	0	0.048	0.009	23.164	0.009	0.009	0.000	0.000	0.000	0.000
236	A	659	THR	0	0.007	0.014	24.279	0.003	0.003	0.000	0.000	0.000	0.000
237	A	660	PRO	0	-0.012	-0.009	23.837	0.001	0.001	0.000	0.000	0.000	0.000
238	A	661	ILE	0	0.020	-0.007	25.868	0.002	0.002	0.000	0.000	0.000	0.000
239	A	662	CYS	0	-0.016	-0.008	27.702	0.004	0.004	0.000	0.000	0.000	0.000
240	A	663	ASN	0	0.003	-0.013	24.847	0.002	0.002	0.000	0.000	0.000	0.000
241	A	664	THR	0	0.041	0.015	26.502	0.006	0.006	0.000	0.000	0.000	0.000
242	A	665	ARG	1	0.889	0.939	22.853	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	666	GLU	-1	-0.810	-0.881	26.362	0.047	0.047	0.000	0.000	0.000	0.000
244	A	667	HIS	0	0.008	0.014	29.281	0.000	0.000	0.000	0.000	0.000	0.000
245	A	668	CYS	0	-0.129	-0.025	27.874	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	669	LYS	1	0.936	0.947	29.964	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	670	GLY	0	0.053	0.031	28.364	0.003	0.003	0.000	0.000	0.000	0.000
248	A	671	LYS	1	0.945	0.958	19.535	-0.218	-0.218	0.000	0.000	0.000	0.000
249	A	672	SER	0	0.020	0.010	24.311	0.004	0.004	0.000	0.000	0.000	0.000
250	A	673	ASP	-1	-0.810	-0.873	26.703	0.062	0.062	0.000	0.000	0.000	0.000
251	A	674	HIS	0	-0.007	-0.007	23.738	0.013	0.013	0.000	0.000	0.000	0.000
252	A	675	TYR	0	-0.008	-0.035	27.868	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	676	TRP	0	0.014	0.018	28.389	0.000	0.000	0.000	0.000	0.000	0.000
254	A	677	VAL	0	-0.022	-0.020	28.668	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	678	VAL	0	0.015	0.007	30.804	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	679	GLY	0	0.015	0.012	33.743	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	680	ILE	0	-0.042	-0.021	30.136	0.004	0.004	0.000	0.000	0.000	0.000
258	A	681	HIS	0	0.032	0.031	34.798	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	682	GLU	-1	-0.733	-0.841	36.090	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	683	ASN	0	-0.021	-0.014	38.437	0.002	0.002	0.000	0.000	0.000	0.000
261	A	684	PRO	0	0.035	0.007	42.232	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	685	GLN	0	0.035	0.035	37.886	0.002	0.002	0.000	0.000	0.000	0.000
263	A	686	GLN	0	-0.003	0.000	37.547	0.002	0.002	0.000	0.000	0.000	0.000
264	A	687	LEU	0	0.016	0.017	30.106	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	688	ARG	1	0.920	0.969	34.460	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	689	CYS	0	-0.035	-0.014	32.067	0.000	0.000	0.000	0.000	0.000	0.000
267	A	690	ILE	0	0.067	0.041	33.050	0.000	0.000	0.000	0.000	0.000	0.000
268	A	691	PRO	0	0.005	0.007	32.658	0.003	0.003	0.000	0.000	0.000	0.000
269	A	692	CYS	0	-0.049	-0.005	29.880	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	693	LYS	1	0.905	0.927	30.887	-0.056	-0.056	0.000	0.000	0.000	0.000
271	A	694	GLY	0	0.030	0.014	29.340	0.007	0.007	0.000	0.000	0.000	0.000
272	A	695	SER	0	0.009	0.013	27.116	0.004	0.004	0.000	0.000	0.000	0.000
273	A	696	ARG	1	0.746	0.829	19.270	-0.096	-0.096	0.000	0.000	0.000	0.000
274	A	697	PHE	0	0.019	0.006	26.423	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	698	PRO	0	0.024	0.019	29.652	0.005	0.005	0.000	0.000	0.000	0.000
276	A	699	PRO	0	-0.014	-0.008	33.357	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	700	THR	0	-0.012	-0.048	35.654	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	701	LEU	0	-0.034	-0.004	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	702	PRO	0	0.017	0.000	40.055	0.002	0.002	0.000	0.000	0.000	0.000
280	A	703	ARG	1	0.855	0.895	41.041	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	704	PRO	0	0.010	0.016	37.490	0.001	0.001	0.000	0.000	0.000	0.000
282	A	705	ALA	0	0.011	0.004	40.015	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	706	VAL	0	-0.020	-0.011	37.561	0.002	0.002	0.000	0.000	0.000	0.000
284	A	707	ALA	0	-0.012	0.002	36.185	0.000	0.000	0.000	0.000	0.000	0.000
285	A	708	ILE	0	-0.011	-0.013	37.302	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	709	LEU	0	-0.007	-0.001	31.377	0.002	0.002	0.000	0.000	0.000	0.000
287	A	710	SER	0	0.009	0.000	35.305	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	711	PHE	0	-0.006	-0.005	31.268	0.003	0.003	0.000	0.000	0.000	0.000
289	A	712	LYS	1	0.793	0.880	28.888	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	713	LEU	0	0.021	0.023	29.416	0.003	0.003	0.000	0.000	0.000	0.000
291	A	714	PRO	0	-0.038	-0.012	25.247	0.004	0.004	0.000	0.000	0.000	0.000
292	A	715	TYR	0	0.010	-0.007	27.685	0.000	0.000	0.000	0.000	0.000	0.000
293	A	716	CYS	0	0.010	-0.004	28.184	0.006	0.006	0.000	0.000	0.000	0.000
294	A	717	GLN	0	-0.019	-0.025	30.573	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	718	ILE	0	0.037	0.036	32.490	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	719	ALA	0	0.000	0.007	34.726	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	720	THR	0	-0.037	-0.021	37.237	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	721	GLU	-1	-0.858	-0.942	39.300	0.014	0.014	0.000	0.000	0.000	0.000
299	A	722	LYS	1	0.808	0.890	35.703	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	723	GLY	0	0.047	0.029	36.030	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	724	GLN	0	-0.018	-0.001	36.360	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	725	MET	0	-0.025	-0.018	38.545	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	726	GLU	-1	-0.791	-0.893	35.764	0.005	0.005	0.000	0.000	0.000	0.000
304	A	727	GLU	-1	-0.803	-0.886	33.112	0.008	0.008	0.000	0.000	0.000	0.000
305	A	728	GLN	0	-0.002	-0.011	35.430	0.000	0.000	0.000	0.000	0.000	0.000
306	A	729	PHE	0	-0.005	0.005	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	730	TRP	0	0.032	0.006	34.034	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	731	ARG	1	0.816	0.903	34.574	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	732	SER	0	-0.044	-0.051	35.757	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	733	VAL	0	0.009	0.009	36.470	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	734	ILE	0	-0.021	-0.002	30.987	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	735	PHE	0	-0.039	-0.026	33.072	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	736	HIS	1	0.865	0.929	37.171	0.010	0.010	0.000	0.000	0.000	0.000
314	A	737	ASN	0	0.015	0.012	35.250	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	738	HIS	0	-0.034	-0.036	38.180	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	739	LEU	0	-0.003	0.007	39.334	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	740	ASP	-1	-0.793	-0.903	41.626	-0.022	-0.022	0.000	0.000	0.000	0.000
318	A	741	TYR	0	-0.104	-0.068	37.385	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	742	LEU	0	-0.017	-0.012	40.474	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	743	ALA	0	0.041	0.024	43.254	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	744	LYS	1	0.825	0.924	38.937	0.040	0.040	0.000	0.000	0.000	0.000
322	A	745	ASN	0	-0.072	-0.050	39.519	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	746	GLY	0	-0.016	0.007	43.892	0.000	0.000	0.000	0.000	0.000	0.000
324	A	747	TYR	0	-0.081	-0.059	41.386	0.001	0.001	0.000	0.000	0.000	0.000
325	A	748	GLU	-1	-0.913	-0.956	46.701	-0.016	-0.016	0.000	0.000	0.000	0.000
326	A	749	TYR	0	-0.082	-0.059	46.300	0.000	0.000	0.000	0.000	0.000	0.000
327	A	750	GLU	-1	-0.814	-0.891	47.892	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	751	GLU	-1	-0.824	-0.907	48.835	-0.017	-0.017	0.000	0.000	0.000	0.000
329	A	752	SER	0	-0.051	-0.044	50.452	0.000	0.000	0.000	0.000	0.000	0.000
330	A	753	THR	0	0.019	0.005	45.376	0.001	0.001	0.000	0.000	0.000	0.000
331	A	754	LYS	1	0.871	0.938	45.500	0.020	0.020	0.000	0.000	0.000	0.000
332	A	755	ASN	0	0.009	0.018	47.279	0.000	0.000	0.000	0.000	0.000	0.000
333	A	756	GLN	0	-0.056	-0.033	47.444	0.001	0.001	0.000	0.000	0.000	0.000
334	A	757	ALA	0	0.035	0.017	43.653	0.001	0.001	0.000	0.000	0.000	0.000
335	A	758	THR	0	0.009	-0.009	45.173	0.000	0.000	0.000	0.000	0.000	0.000
336	A	759	LYS	1	0.869	0.928	47.072	0.004	0.004	0.000	0.000	0.000	0.000
337	A	760	GLU	-1	-0.805	-0.866	43.635	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	761	GLN	0	0.019	0.006	41.677	0.001	0.001	0.000	0.000	0.000	0.000
339	A	762	GLN	0	0.050	0.024	44.293	0.001	0.001	0.000	0.000	0.000	0.000
340	A	763	GLU	-1	-0.860	-0.912	47.281	0.004	0.004	0.000	0.000	0.000	0.000
341	A	764	LEU	0	0.018	0.003	41.683	0.001	0.001	0.000	0.000	0.000	0.000
342	A	765	LEU	0	0.015	0.019	41.939	0.001	0.001	0.000	0.000	0.000	0.000
343	A	766	MET	0	-0.034	-0.012	45.014	0.001	0.001	0.000	0.000	0.000	0.000
344	A	767	LYS	1	0.803	0.892	46.508	-0.004	-0.004	0.000	0.000	0.000	0.000
345	A	768	MET	0	0.017	0.009	40.574	0.001	0.001	0.000	0.000	0.000	0.000
346	A	769	LEU	0	-0.005	0.011	44.729	0.001	0.001	0.000	0.000	0.000	0.000
347	A	770	ALA	0	-0.014	-0.020	47.146	0.001	0.001	0.000	0.000	0.000	0.000
348	A	771	LEU	0	0.013	0.003	43.513	0.001	0.001	0.000	0.000	0.000	0.000
349	A	772	SER	0	0.016	-0.011	44.517	0.001	0.001	0.000	0.000	0.000	0.000
350	A	773	CYS	0	-0.067	-0.038	46.024	0.000	0.000	0.000	0.000	0.000	0.000
351	A	774	LYS	1	0.927	0.972	49.489	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	775	LEU	0	-0.023	0.003	43.615	0.001	0.001	0.000	0.000	0.000	0.000
353	A	776	GLU	-1	-0.848	-0.912	46.733	0.006	0.006	0.000	0.000	0.000	0.000
354	A	777	ARG	1	0.907	0.972	41.597	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	778	GLU	-1	-0.790	-0.914	46.075	0.000	0.000	0.000	0.000	0.000	0.000
356	A	779	PHE	0	0.010	0.010	40.848	0.000	0.000	0.000	0.000	0.000	0.000
357	A	780	ARG	1	1.011	1.004	38.143	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	781	CYS	0	-0.092	-0.037	43.518	0.000	0.000	0.000	0.000	0.000	0.000
359	A	782	VAL	0	0.019	0.001	46.122	0.000	0.000	0.000	0.000	0.000	0.000
360	A	783	GLU	-1	-0.887	-0.950	39.377	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	784	LEU	0	-0.036	-0.028	41.249	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	785	ALA	0	-0.002	-0.013	43.696	0.000	0.000	0.000	0.000	0.000	0.000
363	A	786	ASP	-1	-0.836	-0.909	42.477	-0.019	-0.019	0.000	0.000	0.000	0.000
364	A	787	LEU	0	-0.019	0.003	39.442	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	788	MET	0	-0.111	-0.034	43.670	0.001	0.001	0.000	0.000	0.000	0.000
366	A	789	THR	0	0.035	0.008	47.334	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	790	GLN	0	0.088	0.037	50.091	0.001	0.001	0.000	0.000	0.000	0.000
368	A	791	ASN	0	-0.023	-0.008	53.143	0.000	0.000	0.000	0.000	0.000	0.000
369	A	792	ALA	0	0.024	0.015	50.415	0.001	0.001	0.000	0.000	0.000	0.000
370	A	793	VAL	0	0.084	0.038	49.876	0.001	0.001	0.000	0.000	0.000	0.000
371	A	794	ASN	0	0.006	-0.010	52.333	0.001	0.001	0.000	0.000	0.000	0.000
372	A	795	LEU	0	-0.018	0.007	54.381	0.001	0.001	0.000	0.000	0.000	0.000
373	A	796	ALA	0	0.051	0.020	51.580	0.001	0.001	0.000	0.000	0.000	0.000
374	A	797	ILE	0	-0.004	0.016	53.541	0.001	0.001	0.000	0.000	0.000	0.000
375	A	798	LYS	1	0.831	0.902	56.044	0.006	0.006	0.000	0.000	0.000	0.000
376	A	799	TYR	0	-0.024	-0.002	51.892	0.001	0.001	0.000	0.000	0.000	0.000
377	A	800	ALA	0	0.047	0.023	53.992	0.001	0.001	0.000	0.000	0.000	0.000
378	A	801	SER	0	-0.014	-0.018	55.825	0.000	0.000	0.000	0.000	0.000	0.000
379	A	802	ARG	1	0.825	0.900	58.831	0.001	0.001	0.000	0.000	0.000	0.000
380	A	803	SER	0	0.017	0.024	56.040	0.000	0.000	0.000	0.000	0.000	0.000
381	A	804	ARG	1	0.890	0.970	58.008	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	805	LYS	1	0.851	0.912	52.240	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	806	LEU	0	0.034	0.006	55.621	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	807	ILE	0	0.044	0.022	53.059	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	808	LEU	0	0.034	0.020	49.785	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	809	ALA	0	0.003	-0.009	52.949	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	810	GLN	0	-0.052	-0.018	55.919	0.000	0.000	0.000	0.000	0.000	0.000
388	A	811	LYS	1	0.847	0.898	50.245	0.008	0.008	0.000	0.000	0.000	0.000
389	A	812	LEU	0	0.019	0.006	49.685	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	813	SER	0	-0.045	-0.045	52.609	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	814	GLU	-1	-0.802	-0.870	53.031	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	815	LEU	0	0.082	0.047	47.333	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	816	ALA	0	-0.045	-0.024	51.233	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	817	VAL	0	-0.044	-0.021	53.872	0.000	0.000	0.000	0.000	0.000	0.000
395	A	818	GLU	-1	-0.913	-0.957	49.514	-0.017	-0.017	0.000	0.000	0.000	0.000
396	A	819	LYS	1	0.827	0.897	45.860	0.017	0.017	0.000	0.000	0.000	0.000
397	A	820	ALA	0	-0.073	-0.043	51.510	0.000	0.000	0.000	0.000	0.000	0.000
398	A	821	ALA	0	0.006	0.013	52.994	0.000	0.000	0.000	0.000	0.000	0.000
399	A	822	GLU	-1	-0.861	-0.925	47.625	-0.021	-0.021	0.000	0.000	0.000	0.000
400	A	823	LEU	0	-0.064	-0.018	50.880	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	824	THR	0	-0.122	-0.061	52.797	-0.001	-0.001	0.000	0.000	0.000	0.000

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