FMO DATABASE

FMODB ID: YZ382

Calculation Name: 5T94-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5T94

Chain ID: A

ChEMBL ID:

UniProt ID: Q02821

Base Structure: X-ray

Registration Date: 2023-09-20

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	454
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8516604.564348
FMO2-HF: Nuclear repulsion	8339507.160484
FMO2-HF: Total energy	-177097.403864
FMO2-MP2: Total energy	-177611.124117

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
0.498	2.172	-0.013	-0.919	-0.742	0.002

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.045 / q_NPA : 0.011

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	4	ARG	1	0.983	0.996	3.880	0.790	2.464	-0.013	-0.919	-0.742	0.002
4	A	5	THR	0	0.026	0.013	6.410	-0.069	-0.069	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.009	0.013	9.829	-0.056	-0.056	0.000	0.000	0.000	0.000
6	A	16	HIS	0	0.047	0.014	24.398	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	17	ARG	1	0.954	0.982	27.575	-0.121	-0.121	0.000	0.000	0.000	0.000
8	A	18	ALA	0	0.030	0.019	29.845	0.005	0.005	0.000	0.000	0.000	0.000
9	A	19	LYS	1	0.945	0.955	28.346	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.959	0.977	32.444	-0.075	-0.075	0.000	0.000	0.000	0.000
11	A	21	MET	0	0.029	0.009	36.245	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	22	SER	0	0.021	0.029	39.102	0.001	0.001	0.000	0.000	0.000	0.000
13	A	23	LYS	1	0.919	0.954	42.904	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.027	-0.015	45.030	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	25	HIS	0	0.019	0.021	47.300	0.002	0.002	0.000	0.000	0.000	0.000
16	A	26	ALA	0	0.033	0.021	46.543	0.001	0.001	0.000	0.000	0.000	0.000
17	A	27	SER	0	-0.060	-0.044	47.516	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	28	HIS	0	0.026	0.010	49.139	0.000	0.000	0.000	0.000	0.000	0.000
19	A	29	ILE	0	-0.042	0.000	50.280	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	30	ILE	0	-0.017	-0.009	53.419	0.001	0.001	0.000	0.000	0.000	0.000
21	A	31	ASN	0	-0.062	-0.033	56.156	0.001	0.001	0.000	0.000	0.000	0.000
22	A	32	ALA	0	0.052	0.025	53.508	0.001	0.001	0.000	0.000	0.000	0.000
23	A	33	GLN	0	0.025	-0.016	55.252	0.000	0.000	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.901	-0.966	51.664	0.037	0.037	0.000	0.000	0.000	0.000
25	A	35	ASP	-1	-0.805	-0.887	56.241	0.030	0.030	0.000	0.000	0.000	0.000
26	A	36	TYR	0	-0.012	-0.033	58.719	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	37	LYS	1	0.955	0.983	55.441	-0.034	-0.034	0.000	0.000	0.000	0.000
28	A	38	HIS	0	-0.025	-0.019	60.080	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	39	MET	0	-0.038	-0.005	62.299	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	40	TYR	0	0.005	0.010	64.708	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	LEU	0	-0.042	0.004	60.555	0.000	0.000	0.000	0.000	0.000	0.000
32	A	42	SER	0	0.008	-0.002	63.893	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	VAL	0	-0.018	-0.016	60.526	0.001	0.001	0.000	0.000	0.000	0.000
34	A	44	GLN	0	-0.030	-0.013	62.315	0.001	0.001	0.000	0.000	0.000	0.000
35	A	45	PRO	0	0.009	0.014	64.490	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	46	LEU	0	-0.033	-0.001	67.575	0.000	0.000	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.810	-0.871	71.042	0.021	0.021	0.000	0.000	0.000	0.000
38	A	48	ILE	0	0.012	-0.005	72.617	0.000	0.000	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.020	-0.007	76.464	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.033	-0.015	79.987	0.000	0.000	0.000	0.000	0.000	0.000
41	A	51	TRP	0	-0.057	-0.029	80.713	0.000	0.000	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.068	0.040	85.557	0.000	0.000	0.000	0.000	0.000	0.000
43	A	53	THR	0	0.033	-0.003	88.377	0.000	0.000	0.000	0.000	0.000	0.000
44	A	54	GLY	0	-0.022	-0.019	87.607	0.000	0.000	0.000	0.000	0.000	0.000
45	A	55	SER	0	-0.055	-0.033	88.447	0.000	0.000	0.000	0.000	0.000	0.000
46	A	56	MET	0	-0.024	-0.017	87.288	0.000	0.000	0.000	0.000	0.000	0.000
47	A	57	CYS	0	-0.010	0.004	84.620	0.000	0.000	0.000	0.000	0.000	0.000
48	A	58	GLU	-1	-0.752	-0.866	83.252	0.014	0.014	0.000	0.000	0.000	0.000
49	A	59	LEU	0	-0.005	0.006	82.406	0.000	0.000	0.000	0.000	0.000	0.000
50	A	60	GLY	0	0.007	0.024	81.167	0.000	0.000	0.000	0.000	0.000	0.000
51	A	61	LEU	0	0.008	-0.009	81.796	0.000	0.000	0.000	0.000	0.000	0.000
52	A	62	GLY	0	0.034	0.015	84.541	0.000	0.000	0.000	0.000	0.000	0.000
53	A	63	PRO	0	0.036	0.015	85.999	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	LEU	0	-0.011	-0.002	89.237	0.000	0.000	0.000	0.000	0.000	0.000
55	A	65	ALA	0	0.099	0.034	91.532	0.000	0.000	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.900	0.952	92.776	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	67	ASN	0	-0.021	-0.028	87.633	0.000	0.000	0.000	0.000	0.000	0.000
58	A	68	LYS	1	0.850	0.930	88.948	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	69	GLU	-1	-0.848	-0.918	91.188	0.012	0.012	0.000	0.000	0.000	0.000
60	A	70	VAL	0	-0.081	-0.034	86.817	0.000	0.000	0.000	0.000	0.000	0.000
61	A	71	LYS	1	0.845	0.928	89.137	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	72	ARG	1	0.866	0.944	88.468	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	73	PRO	0	-0.006	0.014	82.952	0.000	0.000	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.894	0.955	84.513	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	75	LEU	0	0.016	0.013	78.460	0.000	0.000	0.000	0.000	0.000	0.000
66	A	76	ASN	0	0.012	-0.021	78.594	0.000	0.000	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.015	-0.005	78.794	0.001	0.001	0.000	0.000	0.000	0.000
68	A	78	PHE	0	0.000	-0.004	78.743	0.000	0.000	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.066	-0.025	74.018	0.000	0.000	0.000	0.000	0.000	0.000
70	A	80	PRO	0	0.023	0.020	74.240	0.000	0.000	0.000	0.000	0.000	0.000
71	A	81	ARG	1	0.858	0.881	70.541	-0.022	-0.022	0.000	0.000	0.000	0.000
72	A	82	ASP	-1	-0.853	-0.911	69.894	0.023	0.023	0.000	0.000	0.000	0.000
73	A	83	GLU	-1	-0.968	-0.984	69.070	0.022	0.022	0.000	0.000	0.000	0.000
74	A	84	ALA	0	-0.041	-0.024	69.294	0.000	0.000	0.000	0.000	0.000	0.000
75	A	85	LYS	1	0.789	0.891	63.868	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	86	ILE	0	0.035	0.013	67.116	0.001	0.001	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.029	-0.004	63.399	0.000	0.000	0.000	0.000	0.000	0.000
78	A	88	SER	0	-0.021	-0.047	66.315	0.000	0.000	0.000	0.000	0.000	0.000
79	A	89	PHE	0	-0.031	-0.022	68.347	0.000	0.000	0.000	0.000	0.000	0.000
80	A	90	ALA	0	-0.028	-0.002	71.082	0.000	0.000	0.000	0.000	0.000	0.000
81	A	91	VAL	0	-0.011	0.000	73.009	0.000	0.000	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.030	0.027	76.567	0.000	0.000	0.000	0.000	0.000	0.000
83	A	93	GLY	0	-0.002	-0.010	78.595	0.000	0.000	0.000	0.000	0.000	0.000
84	A	94	MET	0	-0.006	-0.017	81.906	0.000	0.000	0.000	0.000	0.000	0.000
85	A	95	HIS	0	-0.016	-0.007	76.584	0.000	0.000	0.000	0.000	0.000	0.000
86	A	96	THR	0	-0.029	-0.006	76.578	0.000	0.000	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.017	0.017	71.364	0.000	0.000	0.000	0.000	0.000	0.000
88	A	98	ALA	0	0.029	0.004	70.980	0.000	0.000	0.000	0.000	0.000	0.000
89	A	99	LEU	0	-0.002	0.000	64.058	0.000	0.000	0.000	0.000	0.000	0.000
90	A	100	ASP	-1	-0.699	-0.822	65.417	0.025	0.025	0.000	0.000	0.000	0.000
91	A	101	GLU	-1	-0.764	-0.873	61.461	0.030	0.030	0.000	0.000	0.000	0.000
92	A	102	GLU	-1	-0.871	-0.917	59.041	0.033	0.033	0.000	0.000	0.000	0.000
93	A	103	SER	0	-0.064	-0.038	61.083	0.000	0.000	0.000	0.000	0.000	0.000
94	A	104	ASN	0	-0.044	-0.026	62.979	0.000	0.000	0.000	0.000	0.000	0.000
95	A	105	VAL	0	0.024	0.008	65.886	0.000	0.000	0.000	0.000	0.000	0.000
96	A	106	TRP	0	-0.039	-0.034	68.517	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	107	SER	0	-0.026	-0.022	72.200	0.000	0.000	0.000	0.000	0.000	0.000
98	A	108	TRP	0	0.003	0.005	75.325	0.000	0.000	0.000	0.000	0.000	0.000
99	A	109	GLY	0	0.043	0.014	79.154	0.000	0.000	0.000	0.000	0.000	0.000
100	A	110	CYS	0	-0.015	-0.011	82.229	0.000	0.000	0.000	0.000	0.000	0.000
101	A	111	ASN	0	0.009	-0.019	79.343	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.886	-0.929	82.352	0.013	0.013	0.000	0.000	0.000	0.000
103	A	113	VAL	0	-0.074	-0.040	81.171	0.000	0.000	0.000	0.000	0.000	0.000
104	A	114	GLY	0	0.003	-0.018	78.958	0.000	0.000	0.000	0.000	0.000	0.000
105	A	115	ALA	0	0.035	0.019	77.279	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	LEU	0	0.011	0.031	76.354	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	GLY	0	-0.019	-0.002	73.593	0.001	0.001	0.000	0.000	0.000	0.000
108	A	118	ARG	1	0.869	0.906	73.516	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.760	-0.857	75.826	0.014	0.014	0.000	0.000	0.000	0.000
110	A	120	THR	0	-0.047	-0.008	79.076	0.001	0.001	0.000	0.000	0.000	0.000
111	A	121	SER	0	0.008	-0.001	82.409	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	ASN	0	-0.045	-0.019	83.950	0.000	0.000	0.000	0.000	0.000	0.000
113	A	141	GLY	0	-0.048	-0.027	93.117	0.000	0.000	0.000	0.000	0.000	0.000
114	A	142	ASP	-1	-0.843	-0.921	94.000	0.012	0.012	0.000	0.000	0.000	0.000
115	A	143	LEU	0	-0.007	0.006	88.074	0.000	0.000	0.000	0.000	0.000	0.000
116	A	144	ASN	0	0.003	-0.007	85.582	0.000	0.000	0.000	0.000	0.000	0.000
117	A	145	GLU	-1	-0.873	-0.924	84.624	0.015	0.015	0.000	0.000	0.000	0.000
118	A	146	LEU	0	0.013	0.026	81.000	0.000	0.000	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.817	-0.908	81.343	0.014	0.014	0.000	0.000	0.000	0.000
120	A	148	SER	0	0.004	-0.024	82.450	0.000	0.000	0.000	0.000	0.000	0.000
121	A	149	THR	0	-0.050	-0.027	80.922	0.000	0.000	0.000	0.000	0.000	0.000
122	A	150	PRO	0	-0.044	-0.013	76.644	0.000	0.000	0.000	0.000	0.000	0.000
123	A	151	ALA	0	0.014	0.019	75.490	0.000	0.000	0.000	0.000	0.000	0.000
124	A	152	LYS	1	0.845	0.923	68.427	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	153	ILE	0	-0.013	0.007	70.093	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	154	PRO	0	-0.020	-0.019	69.475	0.001	0.001	0.000	0.000	0.000	0.000
127	A	155	ARG	1	0.891	0.931	59.492	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	156	GLU	-1	-0.948	-0.969	64.117	0.021	0.021	0.000	0.000	0.000	0.000
129	A	157	SER	0	0.018	0.013	64.700	0.000	0.000	0.000	0.000	0.000	0.000
130	A	158	PHE	0	-0.026	-0.021	63.252	0.000	0.000	0.000	0.000	0.000	0.000
131	A	159	PRO	0	0.071	0.035	60.066	0.001	0.001	0.000	0.000	0.000	0.000
132	A	160	PRO	0	0.007	0.011	57.630	0.001	0.001	0.000	0.000	0.000	0.000
133	A	161	LEU	0	-0.025	-0.010	57.261	0.001	0.001	0.000	0.000	0.000	0.000
134	A	162	ALA	0	-0.064	-0.022	57.713	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	GLU	-1	-0.943	-0.968	54.176	0.031	0.031	0.000	0.000	0.000	0.000
136	A	164	GLY	0	-0.038	-0.013	52.668	0.001	0.001	0.000	0.000	0.000	0.000
137	A	165	HIS	0	-0.044	-0.022	52.027	0.001	0.001	0.000	0.000	0.000	0.000
138	A	166	LYS	1	0.828	0.889	55.917	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	167	VAL	0	-0.004	-0.001	58.796	0.000	0.000	0.000	0.000	0.000	0.000
140	A	168	VAL	0	-0.085	-0.048	57.924	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	GLN	0	0.006	0.005	61.303	0.000	0.000	0.000	0.000	0.000	0.000
142	A	170	LEU	0	0.021	0.021	64.840	0.000	0.000	0.000	0.000	0.000	0.000
143	A	171	ALA	0	-0.022	-0.029	68.202	0.000	0.000	0.000	0.000	0.000	0.000
144	A	172	ALA	0	0.015	0.016	71.108	0.000	0.000	0.000	0.000	0.000	0.000
145	A	173	THR	0	0.006	-0.005	74.736	0.000	0.000	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.837	-0.918	77.689	0.014	0.014	0.000	0.000	0.000	0.000
147	A	175	ASN	0	-0.021	-0.022	79.888	0.000	0.000	0.000	0.000	0.000	0.000
148	A	176	MET	0	-0.072	-0.006	71.560	0.000	0.000	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.019	0.008	73.156	0.000	0.000	0.000	0.000	0.000	0.000
150	A	178	CYS	0	-0.056	-0.027	68.465	0.000	0.000	0.000	0.000	0.000	0.000
151	A	179	ALA	0	0.049	0.030	65.461	0.000	0.000	0.000	0.000	0.000	0.000
152	A	180	LEU	0	-0.008	0.010	60.658	0.000	0.000	0.000	0.000	0.000	0.000
153	A	181	PHE	0	0.059	0.015	58.604	0.000	0.000	0.000	0.000	0.000	0.000
154	A	182	SER	0	0.009	0.005	54.671	0.000	0.000	0.000	0.000	0.000	0.000
155	A	183	ASN	0	-0.044	-0.031	53.949	0.001	0.001	0.000	0.000	0.000	0.000
156	A	184	GLY	0	-0.007	0.008	54.913	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	GLU	-1	-0.825	-0.887	57.450	0.024	0.024	0.000	0.000	0.000	0.000
158	A	186	VAL	0	0.014	-0.007	59.781	0.000	0.000	0.000	0.000	0.000	0.000
159	A	187	TYR	0	0.010	0.006	60.887	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	188	ALA	0	0.003	-0.007	66.057	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	TRP	0	-0.028	-0.014	68.528	0.000	0.000	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.058	0.044	73.274	0.000	0.000	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.082	-0.063	77.063	0.000	0.000	0.000	0.000	0.000	0.000
164	A	192	PHE	0	0.062	0.029	73.677	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	ARG	1	0.876	0.940	79.804	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	194	CYS	0	-0.091	-0.039	83.375	0.000	0.000	0.000	0.000	0.000	0.000
167	A	195	ASN	0	-0.023	-0.039	85.407	0.000	0.000	0.000	0.000	0.000	0.000
168	A	196	GLU	-1	-0.873	-0.928	88.830	0.010	0.010	0.000	0.000	0.000	0.000
169	A	197	GLY	0	0.032	0.008	88.253	0.000	0.000	0.000	0.000	0.000	0.000
170	A	198	ILE	0	0.022	0.021	82.689	0.000	0.000	0.000	0.000	0.000	0.000
171	A	199	LEU	0	-0.031	-0.006	80.152	0.000	0.000	0.000	0.000	0.000	0.000
172	A	200	GLY	0	-0.039	-0.026	79.381	0.000	0.000	0.000	0.000	0.000	0.000
173	A	201	PHE	0	0.024	0.035	71.342	0.000	0.000	0.000	0.000	0.000	0.000
174	A	202	TYR	0	0.030	-0.008	68.012	0.000	0.000	0.000	0.000	0.000	0.000
175	A	203	GLN	0	-0.062	-0.031	69.637	0.000	0.000	0.000	0.000	0.000	0.000
176	A	204	ASP	-1	-0.796	-0.886	74.223	0.012	0.012	0.000	0.000	0.000	0.000
177	A	205	LYS	1	0.862	0.928	69.643	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	206	ILE	0	0.005	0.020	73.174	0.000	0.000	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.841	0.908	76.330	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	208	ILE	0	0.043	0.001	78.859	0.000	0.000	0.000	0.000	0.000	0.000
181	A	209	GLN	0	-0.020	0.015	71.944	0.000	0.000	0.000	0.000	0.000	0.000
182	A	210	LYS	1	0.896	0.922	75.716	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	211	THR	0	-0.001	0.018	70.733	0.000	0.000	0.000	0.000	0.000	0.000
184	A	212	PRO	0	-0.030	-0.004	68.152	0.000	0.000	0.000	0.000	0.000	0.000
185	A	213	TRP	0	0.004	0.000	67.929	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	LYS	1	0.852	0.920	59.188	-0.023	-0.023	0.000	0.000	0.000	0.000
187	A	215	VAL	0	0.001	0.003	65.002	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	216	PRO	0	-0.049	-0.015	62.886	0.001	0.001	0.000	0.000	0.000	0.000
189	A	217	THR	0	0.011	-0.007	57.894	0.000	0.000	0.000	0.000	0.000	0.000
190	A	218	PHE	0	0.011	0.003	61.098	0.000	0.000	0.000	0.000	0.000	0.000
191	A	219	SER	0	-0.031	-0.033	59.490	0.000	0.000	0.000	0.000	0.000	0.000
192	A	220	LYS	1	0.863	0.932	52.067	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	221	TYR	0	-0.088	-0.058	53.166	0.002	0.002	0.000	0.000	0.000	0.000
194	A	222	ASN	0	-0.031	-0.024	52.359	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	223	ILE	0	-0.007	-0.009	56.601	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.048	-0.038	57.421	0.001	0.001	0.000	0.000	0.000	0.000
197	A	225	GLN	0	0.025	0.022	60.207	0.000	0.000	0.000	0.000	0.000	0.000
198	A	226	LEU	0	-0.026	-0.019	63.957	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	227	ALA	0	0.025	0.012	67.385	0.000	0.000	0.000	0.000	0.000	0.000
200	A	228	PRO	0	-0.023	-0.004	70.904	0.000	0.000	0.000	0.000	0.000	0.000
201	A	229	GLY	0	0.067	0.035	73.911	0.000	0.000	0.000	0.000	0.000	0.000
202	A	230	LYS	1	0.813	0.894	77.560	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	231	ASP	-1	-0.771	-0.888	79.579	0.014	0.014	0.000	0.000	0.000	0.000
204	A	232	HIS	0	-0.064	-0.029	75.125	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	233	ILE	0	0.021	0.009	70.033	0.000	0.000	0.000	0.000	0.000	0.000
206	A	234	LEU	0	-0.035	-0.013	70.042	0.000	0.000	0.000	0.000	0.000	0.000
207	A	235	PHE	0	0.019	-0.006	65.061	0.000	0.000	0.000	0.000	0.000	0.000
208	A	236	LEU	0	0.024	0.027	62.203	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	237	ASP	-1	-0.726	-0.861	59.081	0.024	0.024	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.775	-0.878	53.169	0.031	0.031	0.000	0.000	0.000	0.000
211	A	239	GLU	-1	-0.873	-0.904	56.628	0.023	0.023	0.000	0.000	0.000	0.000
212	A	240	GLY	0	0.022	0.011	57.625	0.000	0.000	0.000	0.000	0.000	0.000
213	A	241	MET	0	-0.081	-0.033	61.099	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	242	VAL	0	-0.010	-0.005	63.094	0.000	0.000	0.000	0.000	0.000	0.000
215	A	243	PHE	0	-0.030	-0.030	62.094	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	244	ALA	0	-0.003	0.004	67.943	0.000	0.000	0.000	0.000	0.000	0.000
217	A	245	TRP	0	-0.038	-0.014	70.017	0.000	0.000	0.000	0.000	0.000	0.000
218	A	246	GLY	0	0.080	0.039	72.874	0.000	0.000	0.000	0.000	0.000	0.000
219	A	247	ASN	0	0.016	-0.005	76.494	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	248	GLY	0	0.014	-0.008	78.769	0.000	0.000	0.000	0.000	0.000	0.000
221	A	249	GLN	0	-0.033	-0.002	80.232	0.000	0.000	0.000	0.000	0.000	0.000
222	A	250	GLN	0	0.042	0.031	83.307	0.000	0.000	0.000	0.000	0.000	0.000
223	A	251	ASN	0	0.020	0.006	79.797	0.000	0.000	0.000	0.000	0.000	0.000
224	A	252	GLN	0	0.090	0.044	77.929	0.000	0.000	0.000	0.000	0.000	0.000
225	A	253	LEU	0	-0.034	-0.010	74.587	0.000	0.000	0.000	0.000	0.000	0.000
226	A	254	GLY	0	0.058	0.041	74.221	0.000	0.000	0.000	0.000	0.000	0.000
227	A	255	ARG	1	0.857	0.911	73.655	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	256	LYS	1	0.916	0.956	76.840	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	257	VAL	0	0.007	0.002	77.966	0.000	0.000	0.000	0.000	0.000	0.000
230	A	258	MET	0	0.030	0.030	80.445	0.000	0.000	0.000	0.000	0.000	0.000
231	A	259	GLU	-1	-0.755	-0.862	82.218	0.010	0.010	0.000	0.000	0.000	0.000
232	A	260	ARG	1	0.952	0.966	83.443	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	261	PHE	0	-0.010	-0.004	78.200	0.000	0.000	0.000	0.000	0.000	0.000
234	A	262	ARG	1	0.833	0.889	78.179	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	263	LEU	0	0.044	0.016	78.233	0.000	0.000	0.000	0.000	0.000	0.000
236	A	264	LYS	1	0.842	0.899	74.869	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.063	-0.017	73.570	0.000	0.000	0.000	0.000	0.000	0.000
238	A	266	LEU	0	0.009	0.032	74.240	0.000	0.000	0.000	0.000	0.000	0.000
239	A	267	ASP	-1	-0.772	-0.876	69.453	0.015	0.015	0.000	0.000	0.000	0.000
240	A	268	PRO	0	0.020	0.009	67.000	0.000	0.000	0.000	0.000	0.000	0.000
241	A	269	ARG	1	0.837	0.912	67.613	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	270	PRO	0	0.043	0.038	65.550	0.000	0.000	0.000	0.000	0.000	0.000
243	A	271	PHE	0	-0.005	0.001	68.220	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	272	GLY	0	-0.014	-0.012	68.563	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	273	LEU	0	-0.010	0.014	67.938	0.000	0.000	0.000	0.000	0.000	0.000
246	A	274	ARG	1	0.919	0.944	62.966	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	275	HIS	0	0.028	0.017	59.087	0.000	0.000	0.000	0.000	0.000	0.000
248	A	276	VAL	0	-0.045	-0.013	62.283	0.000	0.000	0.000	0.000	0.000	0.000
249	A	277	LYS	1	0.800	0.876	57.731	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	278	TYR	0	0.063	0.044	62.775	0.001	0.001	0.000	0.000	0.000	0.000
251	A	279	ILE	0	-0.043	-0.017	65.740	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	280	ALA	0	0.040	0.016	68.767	0.000	0.000	0.000	0.000	0.000	0.000
253	A	281	SER	0	-0.020	-0.028	72.092	0.000	0.000	0.000	0.000	0.000	0.000
254	A	282	GLY	0	0.069	0.063	75.419	0.000	0.000	0.000	0.000	0.000	0.000
255	A	283	GLU	-1	-0.788	-0.864	78.659	0.014	0.014	0.000	0.000	0.000	0.000
256	A	284	ASN	0	-0.018	-0.026	80.969	0.000	0.000	0.000	0.000	0.000	0.000
257	A	285	HIS	0	-0.021	0.002	79.680	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	286	CYS	0	-0.041	-0.012	74.497	0.000	0.000	0.000	0.000	0.000	0.000
259	A	287	PHE	0	0.052	0.018	73.402	0.000	0.000	0.000	0.000	0.000	0.000
260	A	288	ALA	0	-0.024	-0.011	68.714	0.001	0.001	0.000	0.000	0.000	0.000
261	A	289	LEU	0	0.032	0.035	66.417	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	290	THR	0	0.009	-0.026	65.002	0.001	0.001	0.000	0.000	0.000	0.000
263	A	291	LYS	1	0.973	0.985	57.924	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	292	ASP	-1	-0.889	-0.910	61.835	0.019	0.019	0.000	0.000	0.000	0.000
265	A	293	ASN	0	0.041	0.027	64.323	0.000	0.000	0.000	0.000	0.000	0.000
266	A	294	LYS	1	0.833	0.903	66.985	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.048	0.029	69.468	0.000	0.000	0.000	0.000	0.000	0.000
268	A	296	VAL	0	-0.050	-0.028	70.999	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	297	SER	0	0.014	-0.005	73.578	0.000	0.000	0.000	0.000	0.000	0.000
270	A	298	TRP	0	-0.032	-0.041	71.498	0.000	0.000	0.000	0.000	0.000	0.000
271	A	299	GLY	0	0.002	0.010	78.127	0.000	0.000	0.000	0.000	0.000	0.000
272	A	300	LEU	0	-0.026	-0.024	80.778	0.000	0.000	0.000	0.000	0.000	0.000
273	A	301	ASN	0	0.012	-0.017	83.874	0.001	0.001	0.000	0.000	0.000	0.000
274	A	302	GLN	0	0.010	0.001	85.714	0.000	0.000	0.000	0.000	0.000	0.000
275	A	303	PHE	0	0.017	0.014	88.076	0.000	0.000	0.000	0.000	0.000	0.000
276	A	304	GLY	0	0.061	0.028	86.266	0.000	0.000	0.000	0.000	0.000	0.000
277	A	305	GLN	0	0.065	0.046	83.529	0.000	0.000	0.000	0.000	0.000	0.000
278	A	306	CYS	0	-0.039	0.002	80.151	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	GLY	0	0.058	0.028	79.628	0.000	0.000	0.000	0.000	0.000	0.000
280	A	308	VAL	0	-0.092	-0.051	79.210	0.000	0.000	0.000	0.000	0.000	0.000
281	A	309	SER	0	0.070	0.021	81.697	0.000	0.000	0.000	0.000	0.000	0.000
282	A	310	GLU	-1	-0.870	-0.936	85.140	0.011	0.011	0.000	0.000	0.000	0.000
283	A	311	ASP	-1	-0.893	-0.943	88.443	0.010	0.010	0.000	0.000	0.000	0.000
284	A	312	VAL	0	-0.045	-0.034	89.453	0.000	0.000	0.000	0.000	0.000	0.000
285	A	313	GLU	-1	-0.913	-0.928	90.739	0.009	0.009	0.000	0.000	0.000	0.000
286	A	314	ASP	-1	-0.936	-0.945	88.748	0.010	0.010	0.000	0.000	0.000	0.000
287	A	315	GLY	0	0.059	0.037	87.171	0.000	0.000	0.000	0.000	0.000	0.000
288	A	316	ALA	0	-0.012	-0.013	86.954	0.000	0.000	0.000	0.000	0.000	0.000
289	A	317	LEU	0	-0.066	-0.043	84.764	0.000	0.000	0.000	0.000	0.000	0.000
290	A	318	VAL	0	0.050	0.040	79.527	0.000	0.000	0.000	0.000	0.000	0.000
291	A	319	THR	0	-0.044	-0.033	80.255	0.000	0.000	0.000	0.000	0.000	0.000
292	A	320	LYS	1	0.845	0.910	73.655	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	321	PRO	0	-0.025	-0.007	72.848	0.000	0.000	0.000	0.000	0.000	0.000
294	A	322	LYS	1	0.878	0.945	75.441	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	323	ARG	1	0.888	0.939	69.778	-0.016	-0.016	0.000	0.000	0.000	0.000
296	A	324	LEU	0	0.016	0.015	75.385	0.000	0.000	0.000	0.000	0.000	0.000
297	A	325	ALA	0	-0.026	-0.016	75.817	0.000	0.000	0.000	0.000	0.000	0.000
298	A	326	LEU	0	0.001	0.004	73.360	0.000	0.000	0.000	0.000	0.000	0.000
299	A	327	PRO	0	0.044	0.016	75.550	0.000	0.000	0.000	0.000	0.000	0.000
300	A	328	ASP	-1	-0.898	-0.948	71.788	0.017	0.017	0.000	0.000	0.000	0.000
301	A	329	ASN	0	-0.059	-0.027	70.597	0.000	0.000	0.000	0.000	0.000	0.000
302	A	330	VAL	0	-0.013	0.001	70.683	0.001	0.001	0.000	0.000	0.000	0.000
303	A	331	VAL	0	-0.005	0.005	65.218	0.000	0.000	0.000	0.000	0.000	0.000
304	A	332	ILE	0	-0.021	-0.020	68.426	0.000	0.000	0.000	0.000	0.000	0.000
305	A	333	ARG	1	0.876	0.966	67.539	-0.022	-0.022	0.000	0.000	0.000	0.000
306	A	334	SER	0	0.009	-0.003	68.366	0.001	0.001	0.000	0.000	0.000	0.000
307	A	335	ILE	0	-0.052	-0.027	70.873	0.000	0.000	0.000	0.000	0.000	0.000
308	A	336	ALA	0	-0.004	0.013	73.498	0.000	0.000	0.000	0.000	0.000	0.000
309	A	337	ALA	0	-0.002	-0.007	76.301	0.000	0.000	0.000	0.000	0.000	0.000
310	A	338	GLY	0	0.076	0.060	79.533	0.000	0.000	0.000	0.000	0.000	0.000
311	A	339	GLU	-1	-0.910	-0.947	82.446	0.012	0.012	0.000	0.000	0.000	0.000
312	A	340	HIS	0	0.009	-0.001	85.132	0.000	0.000	0.000	0.000	0.000	0.000
313	A	341	HIS	0	-0.004	0.008	83.898	0.000	0.000	0.000	0.000	0.000	0.000
314	A	342	SER	0	-0.008	-0.024	79.324	0.000	0.000	0.000	0.000	0.000	0.000
315	A	343	LEU	0	-0.007	0.006	78.574	0.000	0.000	0.000	0.000	0.000	0.000
316	A	344	ILE	0	0.007	-0.009	74.031	0.000	0.000	0.000	0.000	0.000	0.000
317	A	345	LEU	0	-0.004	0.012	72.215	0.000	0.000	0.000	0.000	0.000	0.000
318	A	346	SER	0	0.019	-0.027	71.772	0.001	0.001	0.000	0.000	0.000	0.000
319	A	347	GLN	0	0.009	-0.019	65.321	0.000	0.000	0.000	0.000	0.000	0.000
320	A	348	ASP	-1	-0.836	-0.890	69.260	0.019	0.019	0.000	0.000	0.000	0.000
321	A	349	GLY	0	0.044	0.014	71.509	0.000	0.000	0.000	0.000	0.000	0.000
322	A	350	ASP	-1	-0.785	-0.868	73.882	0.017	0.017	0.000	0.000	0.000	0.000
323	A	351	LEU	0	-0.027	-0.006	75.747	0.000	0.000	0.000	0.000	0.000	0.000
324	A	352	TYR	0	-0.030	-0.017	76.088	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	353	SER	0	-0.010	-0.017	79.564	0.000	0.000	0.000	0.000	0.000	0.000
326	A	354	CYS	0	-0.009	0.016	81.661	0.000	0.000	0.000	0.000	0.000	0.000
327	A	355	GLY	0	0.024	-0.001	83.930	0.000	0.000	0.000	0.000	0.000	0.000
328	A	356	ARG	1	0.803	0.877	86.540	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	357	LEU	0	0.032	0.009	89.538	0.000	0.000	0.000	0.000	0.000	0.000
330	A	358	ASP	-1	-0.821	-0.859	92.354	0.010	0.010	0.000	0.000	0.000	0.000
331	A	359	MET	0	-0.004	0.017	91.784	0.000	0.000	0.000	0.000	0.000	0.000
332	A	360	PHE	0	0.019	0.009	91.598	0.000	0.000	0.000	0.000	0.000	0.000
333	A	361	GLU	-1	-0.719	-0.854	87.048	0.013	0.013	0.000	0.000	0.000	0.000
334	A	362	VAL	0	-0.028	-0.015	85.379	0.000	0.000	0.000	0.000	0.000	0.000
335	A	363	GLY	0	-0.036	-0.001	85.491	0.000	0.000	0.000	0.000	0.000	0.000
336	A	364	ILE	0	0.010	-0.015	86.248	0.000	0.000	0.000	0.000	0.000	0.000
337	A	365	PRO	0	0.010	0.013	89.473	0.000	0.000	0.000	0.000	0.000	0.000
338	A	366	LYS	1	0.833	0.879	93.016	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	367	ASP	-1	-0.926	-0.967	94.461	0.011	0.011	0.000	0.000	0.000	0.000
340	A	368	ASN	0	-0.044	-0.023	89.193	0.000	0.000	0.000	0.000	0.000	0.000
341	A	369	LEU	0	-0.009	0.013	90.578	0.000	0.000	0.000	0.000	0.000	0.000
342	A	370	PRO	0	-0.003	0.013	88.224	0.000	0.000	0.000	0.000	0.000	0.000
343	A	371	GLU	-1	-0.868	-0.944	90.879	0.011	0.011	0.000	0.000	0.000	0.000
344	A	372	TYR	0	-0.057	-0.034	85.749	0.000	0.000	0.000	0.000	0.000	0.000
345	A	373	THR	0	-0.044	-0.036	91.032	0.000	0.000	0.000	0.000	0.000	0.000
346	A	374	TYR	0	-0.029	-0.040	92.213	0.000	0.000	0.000	0.000	0.000	0.000
347	A	375	LYS	1	0.847	0.904	93.968	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	376	ASP	-1	-0.741	-0.845	97.711	0.009	0.009	0.000	0.000	0.000	0.000
349	A	377	VAL	0	0.000	-0.014	99.578	0.000	0.000	0.000	0.000	0.000	0.000
350	A	378	HIS	0	-0.059	-0.019	102.388	0.000	0.000	0.000	0.000	0.000	0.000
351	A	379	GLY	0	-0.021	-0.003	102.436	0.000	0.000	0.000	0.000	0.000	0.000
352	A	380	LYS	1	0.870	0.938	98.069	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	381	ALA	0	0.028	0.003	95.521	0.000	0.000	0.000	0.000	0.000	0.000
354	A	382	ARG	1	0.739	0.828	94.815	-0.010	-0.010	0.000	0.000	0.000	0.000
355	A	383	ALA	0	0.018	-0.002	89.693	0.000	0.000	0.000	0.000	0.000	0.000
356	A	384	VAL	0	0.019	0.020	86.959	0.000	0.000	0.000	0.000	0.000	0.000
357	A	385	PRO	0	0.003	0.006	86.523	0.000	0.000	0.000	0.000	0.000	0.000
358	A	386	LEU	0	0.001	0.022	82.727	0.000	0.000	0.000	0.000	0.000	0.000
359	A	387	PRO	0	-0.050	-0.034	78.855	0.000	0.000	0.000	0.000	0.000	0.000
360	A	388	THR	0	0.041	0.035	81.396	0.000	0.000	0.000	0.000	0.000	0.000
361	A	389	LYS	1	0.808	0.909	78.794	-0.016	-0.016	0.000	0.000	0.000	0.000
362	A	390	LEU	0	-0.001	0.009	81.981	0.000	0.000	0.000	0.000	0.000	0.000
363	A	391	ASN	0	-0.018	-0.025	82.573	0.001	0.001	0.000	0.000	0.000	0.000
364	A	392	ASN	0	-0.022	-0.022	84.971	0.000	0.000	0.000	0.000	0.000	0.000
365	A	393	VAL	0	0.030	0.037	82.100	0.000	0.000	0.000	0.000	0.000	0.000
366	A	394	PRO	0	-0.010	-0.001	79.796	0.000	0.000	0.000	0.000	0.000	0.000
367	A	395	LYS	1	0.806	0.907	75.115	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	396	PHE	0	0.022	-0.001	76.049	0.000	0.000	0.000	0.000	0.000	0.000
369	A	397	LYS	1	0.831	0.920	71.069	-0.021	-0.021	0.000	0.000	0.000	0.000
370	A	398	SER	0	-0.025	-0.018	71.138	0.001	0.001	0.000	0.000	0.000	0.000
371	A	399	VAL	0	-0.012	-0.014	73.246	0.000	0.000	0.000	0.000	0.000	0.000
372	A	400	ALA	0	-0.008	0.003	75.133	0.000	0.000	0.000	0.000	0.000	0.000
373	A	401	ALA	0	0.012	-0.001	77.592	0.000	0.000	0.000	0.000	0.000	0.000
374	A	402	GLY	0	0.051	0.035	80.111	0.000	0.000	0.000	0.000	0.000	0.000
375	A	403	SER	0	-0.064	-0.070	82.826	0.000	0.000	0.000	0.000	0.000	0.000
376	A	404	HIS	1	0.746	0.826	85.441	-0.013	-0.013	0.000	0.000	0.000	0.000
377	A	405	HIS	0	0.007	0.027	84.196	0.000	0.000	0.000	0.000	0.000	0.000
378	A	406	SER	0	0.017	0.011	82.688	0.000	0.000	0.000	0.000	0.000	0.000
379	A	407	VAL	0	0.012	-0.001	80.170	0.000	0.000	0.000	0.000	0.000	0.000
380	A	408	ALA	0	0.016	0.022	78.108	0.000	0.000	0.000	0.000	0.000	0.000
381	A	409	VAL	0	-0.013	-0.006	74.660	0.000	0.000	0.000	0.000	0.000	0.000
382	A	410	ALA	0	0.071	0.034	76.228	0.000	0.000	0.000	0.000	0.000	0.000
383	A	411	GLN	0	-0.015	-0.022	70.338	0.001	0.001	0.000	0.000	0.000	0.000
384	A	412	ASN	0	0.006	-0.011	73.438	0.001	0.001	0.000	0.000	0.000	0.000
385	A	413	GLY	0	-0.001	0.007	75.141	0.000	0.000	0.000	0.000	0.000	0.000
386	A	414	ILE	0	0.035	0.026	75.695	0.000	0.000	0.000	0.000	0.000	0.000
387	A	415	ALA	0	0.022	0.007	79.447	0.000	0.000	0.000	0.000	0.000	0.000
388	A	416	TYR	0	-0.008	-0.014	80.872	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	417	SER	0	-0.021	-0.029	82.631	0.000	0.000	0.000	0.000	0.000	0.000
390	A	418	TRP	0	-0.042	-0.007	81.144	0.000	0.000	0.000	0.000	0.000	0.000
391	A	419	GLY	0	0.010	0.010	87.102	0.000	0.000	0.000	0.000	0.000	0.000
392	A	420	PHE	0	0.020	-0.017	89.497	0.000	0.000	0.000	0.000	0.000	0.000
393	A	421	GLY	0	-0.024	-0.020	90.452	0.000	0.000	0.000	0.000	0.000	0.000
394	A	422	GLU	-1	-0.915	-0.939	92.855	0.011	0.011	0.000	0.000	0.000	0.000
395	A	423	THR	0	-0.042	-0.021	89.995	0.000	0.000	0.000	0.000	0.000	0.000
396	A	424	TYR	0	-0.002	-0.058	91.130	0.000	0.000	0.000	0.000	0.000	0.000
397	A	425	ALA	0	0.017	0.013	86.797	0.000	0.000	0.000	0.000	0.000	0.000
398	A	426	VAL	0	0.049	0.043	86.078	0.001	0.001	0.000	0.000	0.000	0.000
399	A	427	GLY	0	-0.011	0.001	86.866	0.000	0.000	0.000	0.000	0.000	0.000
400	A	428	LEU	0	0.014	-0.002	87.833	0.000	0.000	0.000	0.000	0.000	0.000
401	A	429	GLY	0	-0.002	-0.018	90.173	0.000	0.000	0.000	0.000	0.000	0.000
402	A	430	PRO	0	-0.078	-0.029	93.111	0.000	0.000	0.000	0.000	0.000	0.000
403	A	431	PHE	0	-0.039	-0.023	93.277	0.000	0.000	0.000	0.000	0.000	0.000
404	A	432	GLU	-1	-0.816	-0.880	95.696	0.011	0.011	0.000	0.000	0.000	0.000
405	A	433	ASP	-1	-0.903	-0.943	96.833	0.011	0.011	0.000	0.000	0.000	0.000
406	A	434	ASP	-1	-0.794	-0.906	93.707	0.012	0.012	0.000	0.000	0.000	0.000
407	A	435	THR	0	-0.037	-0.018	90.157	0.000	0.000	0.000	0.000	0.000	0.000
408	A	436	GLU	-1	-0.776	-0.877	90.858	0.012	0.012	0.000	0.000	0.000	0.000
409	A	437	VAL	0	0.017	0.007	88.583	0.000	0.000	0.000	0.000	0.000	0.000
410	A	438	PRO	0	-0.032	-0.011	84.138	0.000	0.000	0.000	0.000	0.000	0.000
411	A	439	THR	0	-0.007	-0.006	86.309	0.000	0.000	0.000	0.000	0.000	0.000
412	A	440	ARG	1	0.822	0.886	84.417	-0.016	-0.016	0.000	0.000	0.000	0.000
413	A	441	ILE	0	-0.013	-0.001	83.378	0.000	0.000	0.000	0.000	0.000	0.000
414	A	442	LYS	1	0.844	0.911	84.831	-0.015	-0.015	0.000	0.000	0.000	0.000
415	A	443	ASN	0	-0.015	-0.036	85.585	0.000	0.000	0.000	0.000	0.000	0.000
416	A	444	THR	0	0.038	0.008	85.358	0.000	0.000	0.000	0.000	0.000	0.000
417	A	445	ALA	0	-0.035	0.005	83.042	0.000	0.000	0.000	0.000	0.000	0.000
418	A	446	THR	0	0.025	0.002	80.675	0.001	0.001	0.000	0.000	0.000	0.000
419	A	447	GLN	0	-0.089	-0.045	80.795	0.000	0.000	0.000	0.000	0.000	0.000
420	A	448	ASP	-1	-0.754	-0.842	79.392	0.018	0.018	0.000	0.000	0.000	0.000
421	A	449	HIS	0	-0.043	-0.029	75.828	0.000	0.000	0.000	0.000	0.000	0.000
422	A	450	ASN	0	0.023	0.025	70.362	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	451	ILE	0	-0.008	-0.010	73.209	0.001	0.001	0.000	0.000	0.000	0.000
424	A	452	ILE	0	-0.056	-0.030	68.176	0.000	0.000	0.000	0.000	0.000	0.000
425	A	453	LEU	0	0.008	0.012	68.394	0.000	0.000	0.000	0.000	0.000	0.000
426	A	454	VAL	0	0.027	-0.017	72.460	0.000	0.000	0.000	0.000	0.000	0.000
427	A	455	GLY	0	-0.004	0.003	74.961	0.000	0.000	0.000	0.000	0.000	0.000
428	A	456	CYS	0	-0.055	-0.018	77.140	0.000	0.000	0.000	0.000	0.000	0.000
429	A	457	GLY	0	0.078	0.044	80.006	0.000	0.000	0.000	0.000	0.000	0.000
430	A	458	GLY	0	-0.032	-0.024	82.393	0.000	0.000	0.000	0.000	0.000	0.000
431	A	459	GLN	0	-0.018	-0.006	85.872	0.000	0.000	0.000	0.000	0.000	0.000
432	A	460	PHE	0	-0.013	0.000	80.868	0.000	0.000	0.000	0.000	0.000	0.000
433	A	461	SER	0	0.024	-0.001	81.855	0.000	0.000	0.000	0.000	0.000	0.000
434	A	462	VAL	0	-0.006	-0.002	77.148	0.000	0.000	0.000	0.000	0.000	0.000
435	A	463	SER	0	0.008	0.000	76.595	0.000	0.000	0.000	0.000	0.000	0.000
436	A	464	GLY	0	0.050	0.021	73.793	0.000	0.000	0.000	0.000	0.000	0.000
437	A	465	GLY	0	0.011	-0.008	72.656	0.000	0.000	0.000	0.000	0.000	0.000
438	A	466	VAL	0	-0.028	0.011	69.476	0.000	0.000	0.000	0.000	0.000	0.000
439	A	467	LYS	1	0.803	0.888	72.825	-0.020	-0.020	0.000	0.000	0.000	0.000
440	A	468	LEU	0	-0.035	-0.014	73.199	0.001	0.001	0.000	0.000	0.000	0.000
441	A	469	SER	0	-0.011	-0.025	72.262	0.000	0.000	0.000	0.000	0.000	0.000
442	A	470	ASP	-1	-0.834	-0.926	74.244	0.020	0.020	0.000	0.000	0.000	0.000
443	A	471	GLU	-1	-0.865	-0.935	74.095	0.022	0.022	0.000	0.000	0.000	0.000
444	A	472	ASP	-1	-0.890	-0.922	72.307	0.023	0.023	0.000	0.000	0.000	0.000
445	A	473	ALA	0	-0.082	-0.047	75.690	0.000	0.000	0.000	0.000	0.000	0.000
446	A	474	GLU	-1	-0.958	-0.970	78.948	0.019	0.019	0.000	0.000	0.000	0.000
447	A	475	LYS	1	0.875	0.925	74.782	-0.021	-0.021	0.000	0.000	0.000	0.000
448	A	476	ARG	1	0.734	0.832	76.992	-0.020	-0.020	0.000	0.000	0.000	0.000
449	A	477	ALA	0	-0.023	-0.009	79.792	0.000	0.000	0.000	0.000	0.000	0.000
450	A	478	ASP	-1	-0.851	-0.923	82.675	0.016	0.016	0.000	0.000	0.000	0.000
451	A	479	GLU	-1	-0.911	-0.944	77.777	0.020	0.020	0.000	0.000	0.000	0.000
452	A	480	MET	0	-0.107	-0.051	81.951	0.000	0.000	0.000	0.000	0.000	0.000
453	A	481	ASP	-1	-0.831	-0.877	84.697	0.015	0.015	0.000	0.000	0.000	0.000
454	A	482	ASP	-1	-0.954	-0.948	87.350	0.014	0.014	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)