FMO DATABASE

FMODB ID: KR113

Calculation Name: 2XUB-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2XUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BUI4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	443
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7605501.199398
FMO2-HF: Nuclear repulsion	7427432.973176
FMO2-HF: Total energy	-178068.226222
FMO2-MP2: Total energy	-178578.423439

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:1:MET )

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

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.
-13.37	-14.427	12.635	1.027	-12.606	-0.017

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.017

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	3	GLN	0	0.057	0.000	2.407	3.076	-0.893	2.928	4.472	-3.431	-0.016
4	A	4	ALA	0	-0.027	0.001	4.649	-1.551	-1.390	0.001	-0.032	-0.130	0.000
5	A	5	GLU	-1	-0.799	-0.896	2.923	-8.504	-6.590	0.341	-0.921	-1.335	-0.009
6	A	6	ILE	0	0.016	0.004	2.195	-0.775	-0.716	4.487	-1.163	-3.383	0.003
7	A	7	LYS	1	0.871	0.941	4.742	-2.385	-2.302	0.002	-0.045	-0.041	0.000
8	A	8	LEU	0	0.013	0.017	7.889	-0.314	-0.314	0.000	0.000	0.000	0.000
9	A	9	CYS	0	-0.027	0.007	5.521	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.038	-0.022	8.180	-0.331	-0.331	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.012	-0.009	10.274	-0.249	-0.249	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.029	0.027	10.126	-0.134	-0.134	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.004	-0.002	9.912	-0.119	-0.119	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.006	-0.007	13.508	-0.161	-0.161	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.875	-0.916	15.960	0.326	0.326	0.000	0.000	0.000	0.000
16	A	16	HIS	0	-0.062	-0.023	15.735	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.022	-0.040	14.940	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.008	0.027	18.274	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.954	-1.007	17.295	0.516	0.516	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.038	-0.014	16.773	0.056	0.056	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.042	0.023	14.975	0.041	0.041	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.860	-0.918	12.069	1.317	1.317	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.952	0.988	11.781	-0.342	-0.342	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.042	-0.038	12.166	0.074	0.074	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.037	0.013	10.959	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.002	-0.003	7.199	0.384	0.384	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.059	-0.036	7.165	0.408	0.408	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.020	-0.007	8.158	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.054	-0.015	3.360	-0.271	0.104	0.764	-0.196	-0.944	0.000
30	A	30	ARG	1	0.890	0.942	3.543	-2.282	-1.448	0.016	-0.173	-0.676	0.000
31	A	31	THR	0	-0.040	-0.028	4.605	-0.843	-0.802	0.000	-0.005	-0.036	0.000
32	A	32	GLY	0	0.014	0.032	7.595	-0.257	-0.257	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.026	-0.035	8.966	0.119	0.119	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.038	0.022	11.071	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.007	-0.001	15.026	0.034	0.034	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.045	0.013	17.818	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.927	0.946	19.273	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.029	0.031	15.488	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.063	0.054	14.198	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.034	0.002	16.156	0.037	0.037	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.056	-0.042	19.329	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.881	-0.936	13.206	0.335	0.335	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.050	-0.035	13.582	0.047	0.047	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.001	0.008	16.098	0.018	0.018	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.050	-0.027	18.036	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.027	0.013	20.672	-0.032	-0.032	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.040	-0.010	22.587	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.928	-0.955	23.608	0.178	0.178	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.012	0.000	21.997	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.039	0.028	18.143	0.019	0.019	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.951	0.966	19.908	-0.143	-0.143	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.938	0.977	22.167	-0.214	-0.214	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.043	0.025	17.273	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.008	-0.012	15.986	0.016	0.016	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.052	-0.017	18.440	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.050	0.026	18.430	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.052	0.021	13.199	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.006	0.017	16.123	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.067	-0.044	18.336	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.006	0.006	17.192	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.092	-0.050	16.409	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.007	-0.004	11.638	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.050	-0.020	11.639	0.079	0.079	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.011	0.007	14.011	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.036	-0.007	15.730	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.030	0.020	17.914	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.009	0.002	20.191	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.044	0.023	17.685	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.842	0.881	19.134	0.118	0.118	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.945	0.974	24.917	0.032	0.032	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.065	0.044	26.394	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.058	-0.025	21.492	0.015	0.015	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.008	0.004	20.715	-0.016	-0.016	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.855	-0.899	16.521	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	TYR	0	-0.010	-0.020	15.415	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.844	-0.912	10.638	-0.171	-0.171	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.051	0.020	8.929	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.043	-0.022	6.364	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	CYS	0	0.005	-0.018	2.477	-1.269	-1.946	4.096	-0.872	-2.546	0.005
80	A	80	SER	0	0.051	0.021	4.313	-0.095	0.027	0.000	-0.038	-0.084	0.000
81	A	81	ARG	1	0.931	0.947	6.284	0.120	0.120	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.030	0.016	7.552	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.026	0.003	5.100	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.816	0.907	8.616	0.514	0.514	0.000	0.000	0.000	0.000
85	A	85	MET	0	0.009	0.010	11.868	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.010	0.011	11.228	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.797	0.915	12.255	0.273	0.273	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.041	0.038	15.403	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.062	0.031	18.550	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	90	ARG	1	1.004	1.017	18.931	0.106	0.106	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.056	-0.044	15.152	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.054	0.045	21.283	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.017	0.014	24.154	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	94	THR	0	-0.045	-0.043	23.496	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.009	-0.028	24.842	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.874	0.973	27.250	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.070	-0.036	28.788	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.049	-0.020	27.420	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.056	-0.035	29.072	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.053	0.032	32.687	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.828	-0.936	32.274	0.016	0.016	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.013	0.005	32.435	0.006	0.006	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.047	0.003	30.742	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.879	-0.947	28.062	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.045	0.018	27.527	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.036	-0.004	27.679	0.007	0.007	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.031	-0.021	22.778	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.877	-0.944	23.709	0.088	0.088	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.846	-0.932	24.170	0.094	0.094	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.072	-0.034	22.952	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.090	-0.034	18.272	0.009	0.009	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.026	-0.011	19.860	0.033	0.033	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.025	-0.016	22.164	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.001	0.019	20.689	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.838	0.917	19.195	-0.104	-0.104	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.036	0.015	23.378	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.011	0.006	27.075	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	MET	0	0.045	0.024	29.931	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.021	-0.002	31.691	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.034	-0.006	30.608	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.005	0.011	28.282	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.022	0.006	31.160	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.946	0.968	34.627	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.977	0.990	29.089	-0.081	-0.081	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.009	0.015	31.335	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.004	-0.001	33.887	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.922	-0.970	37.058	0.042	0.042	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.855	0.928	29.053	-0.070	-0.070	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.010	-0.008	35.345	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.001	-0.003	37.933	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.987	-0.981	37.282	0.064	0.064	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.073	-0.030	37.051	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.083	-0.026	40.400	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.904	-0.953	43.642	0.028	0.028	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.938	-0.961	47.123	0.026	0.026	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.050	0.034	48.687	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.816	0.899	47.269	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.043	-0.036	44.985	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	MET	0	0.022	0.035	38.844	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.882	-0.946	42.424	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	TYR	0	0.015	-0.014	39.617	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.008	-0.001	39.141	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.882	-0.952	39.192	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.020	0.035	34.590	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.036	-0.031	34.995	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.005	-0.003	35.692	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.006	0.003	32.424	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.005	-0.008	28.521	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.005	-0.005	31.159	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.975	0.997	32.748	0.048	0.048	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.007	0.014	27.126	-0.010	-0.010	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.042	-0.024	28.066	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.918	-0.950	28.891	-0.069	-0.069	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.126	-0.071	29.219	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	HIS	0	0.035	0.016	24.907	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.047	0.014	23.506	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.024	0.002	23.224	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.021	-0.002	20.051	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.918	0.952	23.880	0.047	0.047	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.045	-0.006	21.047	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	161	PRO	0	0.028	0.022	19.117	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.027	0.011	22.315	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.058	-0.038	21.728	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	164	NME	0	0.002	0.017	24.336	0.009	0.009	0.000	0.000	0.000	0.000
165	A	230	ACE	0	-0.013	-0.018	28.937	0.001	0.001	0.000	0.000	0.000	0.000
166	A	231	ASP	-1	-0.864	-0.942	25.614	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	232	GLY	0	0.036	0.029	25.384	0.000	0.000	0.000	0.000	0.000	0.000
168	A	233	ILE	0	-0.083	-0.038	27.404	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	234	TYR	0	-0.008	-0.007	24.910	0.007	0.007	0.000	0.000	0.000	0.000
170	A	235	TRP	0	0.003	0.005	25.095	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	236	GLN	0	0.028	-0.003	17.307	0.011	0.011	0.000	0.000	0.000	0.000
172	A	237	ALA	0	0.048	0.037	19.678	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	238	ASN	0	-0.047	-0.036	19.112	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	239	LEU	0	-0.006	-0.021	13.728	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	240	ASP	-1	-0.853	-0.887	16.842	-0.344	-0.344	0.000	0.000	0.000	0.000
176	A	241	ARG	1	0.951	0.995	17.658	0.135	0.135	0.000	0.000	0.000	0.000
177	A	242	PHE	0	-0.018	-0.016	19.110	0.003	0.003	0.000	0.000	0.000	0.000
178	A	243	HIS	0	0.017	0.026	13.440	0.039	0.039	0.000	0.000	0.000	0.000
179	A	244	GLN	0	0.009	0.001	18.492	0.004	0.004	0.000	0.000	0.000	0.000
180	A	245	HIS	0	0.027	0.022	21.413	0.002	0.002	0.000	0.000	0.000	0.000
181	A	246	PHE	0	-0.037	-0.038	18.092	0.012	0.012	0.000	0.000	0.000	0.000
182	A	247	ARG	1	0.849	0.936	20.403	0.277	0.277	0.000	0.000	0.000	0.000
183	A	248	ASP	-1	-0.802	-0.914	22.086	-0.188	-0.188	0.000	0.000	0.000	0.000
184	A	249	GLN	0	-0.041	-0.028	25.273	0.020	0.020	0.000	0.000	0.000	0.000
185	A	250	ALA	0	0.000	0.012	23.307	0.012	0.012	0.000	0.000	0.000	0.000
186	A	251	ILE	0	0.001	-0.005	24.570	0.008	0.008	0.000	0.000	0.000	0.000
187	A	252	VAL	0	0.007	0.007	27.410	0.011	0.011	0.000	0.000	0.000	0.000
188	A	253	SER	0	-0.036	-0.011	28.149	0.013	0.013	0.000	0.000	0.000	0.000
189	A	254	ALA	0	-0.007	-0.007	28.274	0.008	0.008	0.000	0.000	0.000	0.000
190	A	255	VAL	0	-0.009	-0.012	30.332	0.006	0.006	0.000	0.000	0.000	0.000
191	A	256	ALA	0	-0.014	-0.013	33.247	0.007	0.007	0.000	0.000	0.000	0.000
192	A	257	ASN	0	-0.093	-0.039	30.826	0.004	0.004	0.000	0.000	0.000	0.000
193	A	258	ARG	1	0.916	0.973	30.905	0.112	0.112	0.000	0.000	0.000	0.000
194	A	259	MET	0	-0.007	0.008	35.909	0.000	0.000	0.000	0.000	0.000	0.000
195	A	260	ASP	-1	-0.762	-0.878	38.350	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	261	GLN	0	0.011	-0.006	38.410	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	262	THR	0	0.024	0.018	39.059	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	263	SER	0	0.021	0.004	37.872	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	264	SER	0	-0.061	-0.024	34.345	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	265	GLU	-1	-0.843	-0.923	34.789	-0.085	-0.085	0.000	0.000	0.000	0.000
201	A	266	ILE	0	0.013	0.009	36.638	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	267	VAL	0	0.027	0.005	31.404	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	268	ARG	1	0.900	0.937	31.973	0.075	0.075	0.000	0.000	0.000	0.000
204	A	269	THR	0	-0.055	-0.025	32.685	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	270	MET	0	-0.008	-0.010	33.254	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	271	LEU	0	-0.045	-0.004	27.249	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	272	ARG	1	0.988	1.020	29.306	0.086	0.086	0.000	0.000	0.000	0.000
208	A	273	MET	0	-0.104	-0.037	31.488	0.001	0.001	0.000	0.000	0.000	0.000
209	A	274	SER	0	-0.026	-0.035	28.767	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	275	GLU	-1	-0.922	-0.956	27.058	-0.146	-0.146	0.000	0.000	0.000	0.000
211	A	276	ILE	0	-0.021	-0.010	26.628	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	277	THR	0	-0.020	-0.005	28.486	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	278	THR	0	-0.069	-0.026	25.661	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	279	SER	0	0.065	0.029	20.421	0.013	0.013	0.000	0.000	0.000	0.000
215	A	280	SER	0	-0.016	-0.043	17.875	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	281	SER	0	0.014	0.014	16.635	0.017	0.017	0.000	0.000	0.000	0.000
217	A	282	ALA	0	0.016	0.022	18.626	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	283	PRO	0	-0.025	-0.034	21.997	0.007	0.007	0.000	0.000	0.000	0.000
219	A	284	PHE	0	-0.029	-0.023	23.728	0.017	0.017	0.000	0.000	0.000	0.000
220	A	285	THR	0	0.048	0.036	26.739	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	286	GLN	0	0.018	0.003	28.891	0.007	0.007	0.000	0.000	0.000	0.000
222	A	287	PRO	0	-0.061	-0.035	31.472	0.007	0.007	0.000	0.000	0.000	0.000
223	A	288	LEU	0	0.038	0.037	33.443	0.006	0.006	0.000	0.000	0.000	0.000
224	A	289	SER	0	0.012	-0.010	37.171	0.004	0.004	0.000	0.000	0.000	0.000
225	A	290	SER	0	0.070	0.031	40.646	0.001	0.001	0.000	0.000	0.000	0.000
226	A	291	ASN	0	-0.050	-0.053	42.642	0.007	0.007	0.000	0.000	0.000	0.000
227	A	292	GLU	-1	-0.857	-0.925	38.715	-0.112	-0.112	0.000	0.000	0.000	0.000
228	A	293	ILE	0	0.060	0.032	37.659	0.001	0.001	0.000	0.000	0.000	0.000
229	A	294	PHE	0	-0.033	-0.031	40.138	0.004	0.004	0.000	0.000	0.000	0.000
230	A	295	ARG	1	0.902	0.951	43.118	0.077	0.077	0.000	0.000	0.000	0.000
231	A	296	SER	0	-0.036	-0.013	38.746	0.002	0.002	0.000	0.000	0.000	0.000
232	A	297	LEU	0	0.031	0.020	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	298	PRO	0	-0.049	-0.010	39.154	0.004	0.004	0.000	0.000	0.000	0.000
234	A	299	VAL	0	0.051	0.002	41.460	0.002	0.002	0.000	0.000	0.000	0.000
235	A	300	GLY	0	-0.020	0.003	43.922	0.002	0.002	0.000	0.000	0.000	0.000
236	A	301	TYR	0	-0.016	-0.006	40.695	0.001	0.001	0.000	0.000	0.000	0.000
237	A	302	ASN	0	0.000	0.004	45.210	0.000	0.000	0.000	0.000	0.000	0.000
238	A	303	ILE	0	-0.010	0.000	44.919	0.001	0.001	0.000	0.000	0.000	0.000
239	A	304	SER	0	0.070	0.029	47.665	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	305	LYS	1	0.900	0.939	45.611	0.076	0.076	0.000	0.000	0.000	0.000
241	A	306	GLN	0	0.004	0.010	47.962	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	307	VAL	0	0.045	0.026	46.475	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	308	LEU	0	0.000	0.002	41.493	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	309	ASP	-1	-0.845	-0.935	43.799	-0.084	-0.084	0.000	0.000	0.000	0.000
245	A	310	GLN	0	-0.033	-0.015	45.101	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	311	TYR	0	-0.023	-0.025	41.733	0.000	0.000	0.000	0.000	0.000	0.000
247	A	312	LEU	0	-0.050	-0.026	38.873	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	313	THR	0	-0.054	-0.028	40.260	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	314	LEU	0	0.024	0.027	41.907	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	315	LEU	0	-0.057	-0.028	35.875	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	316	ALA	0	-0.077	-0.039	36.981	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	317	ASP	-1	-0.948	-0.954	37.995	-0.107	-0.107	0.000	0.000	0.000	0.000
253	A	318	ASP	-1	-0.847	-0.941	36.380	-0.098	-0.098	0.000	0.000	0.000	0.000
254	A	319	PRO	0	-0.077	-0.049	36.226	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	320	LEU	0	-0.063	-0.022	30.985	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	321	GLU	-1	-0.911	-0.954	31.360	-0.172	-0.172	0.000	0.000	0.000	0.000
257	A	322	PHE	0	0.009	0.005	28.292	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	323	VAL	0	0.021	0.010	31.122	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	324	GLY	0	0.086	0.056	33.913	0.003	0.003	0.000	0.000	0.000	0.000
260	A	325	LYS	1	0.841	0.922	35.385	0.103	0.103	0.000	0.000	0.000	0.000
261	A	326	SER	0	-0.030	-0.019	35.196	0.000	0.000	0.000	0.000	0.000	0.000
262	A	327	GLY	0	-0.012	-0.019	37.155	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	328	ASP	-1	-0.852	-0.917	40.505	-0.096	-0.096	0.000	0.000	0.000	0.000
264	A	329	SER	0	-0.036	-0.003	42.425	0.003	0.003	0.000	0.000	0.000	0.000
265	A	330	GLY	0	0.057	0.051	44.948	0.003	0.003	0.000	0.000	0.000	0.000
266	A	331	GLY	0	-0.061	-0.041	44.470	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	332	GLY	0	0.113	0.039	43.186	0.002	0.002	0.000	0.000	0.000	0.000
268	A	333	MET	0	-0.136	-0.051	38.160	0.002	0.002	0.000	0.000	0.000	0.000
269	A	334	TYR	0	0.093	0.027	36.689	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	335	VAL	0	-0.017	-0.002	31.433	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	336	ILE	0	0.065	0.022	28.266	0.004	0.004	0.000	0.000	0.000	0.000
272	A	337	ASN	0	-0.043	-0.052	28.291	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	338	LEU	0	0.013	0.010	23.571	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	339	HIS	0	-0.034	-0.042	19.886	0.024	0.024	0.000	0.000	0.000	0.000
275	A	340	LYS	1	0.916	0.967	23.452	0.193	0.193	0.000	0.000	0.000	0.000
276	A	341	ALA	0	0.034	0.019	25.496	0.007	0.007	0.000	0.000	0.000	0.000
277	A	342	LEU	0	-0.003	-0.008	19.293	0.006	0.006	0.000	0.000	0.000	0.000
278	A	343	ALA	0	-0.014	-0.005	21.859	0.000	0.000	0.000	0.000	0.000	0.000
279	A	344	SER	0	-0.029	-0.007	22.841	0.016	0.016	0.000	0.000	0.000	0.000
280	A	345	LEU	0	0.038	0.017	22.489	0.014	0.014	0.000	0.000	0.000	0.000
281	A	346	ALA	0	0.028	0.021	19.539	0.015	0.015	0.000	0.000	0.000	0.000
282	A	347	THR	0	-0.048	-0.037	21.008	0.030	0.030	0.000	0.000	0.000	0.000
283	A	348	ALA	0	0.013	0.025	23.839	0.023	0.023	0.000	0.000	0.000	0.000
284	A	349	THR	0	-0.010	-0.012	20.510	0.013	0.013	0.000	0.000	0.000	0.000
285	A	350	LEU	0	-0.031	-0.021	19.017	0.026	0.026	0.000	0.000	0.000	0.000
286	A	351	GLU	-1	-0.954	-0.979	22.412	-0.043	-0.043	0.000	0.000	0.000	0.000
287	A	352	SER	0	0.020	0.007	24.154	0.018	0.018	0.000	0.000	0.000	0.000
288	A	353	VAL	0	0.035	0.015	20.143	0.020	0.020	0.000	0.000	0.000	0.000
289	A	354	VAL	0	-0.041	-0.016	23.497	0.023	0.023	0.000	0.000	0.000	0.000
290	A	355	GLN	0	-0.028	-0.023	25.962	0.016	0.016	0.000	0.000	0.000	0.000
291	A	356	GLU	-1	-0.970	-0.984	24.224	0.042	0.042	0.000	0.000	0.000	0.000
292	A	357	ARG	1	0.824	0.915	20.915	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	358	PHE	0	-0.046	-0.046	23.655	0.010	0.010	0.000	0.000	0.000	0.000
294	A	359	GLY	0	0.021	0.029	29.345	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	360	SER	0	0.032	-0.010	31.762	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	361	ARG	1	0.891	0.952	34.142	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	362	CYS	0	0.039	0.011	29.167	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	363	ALA	0	0.057	0.036	29.850	-0.010	-0.010	0.000	0.000	0.000	0.000
299	A	364	ARG	1	0.949	0.974	30.845	0.018	0.018	0.000	0.000	0.000	0.000
300	A	365	ILE	0	0.005	-0.007	31.722	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	366	PHE	0	0.030	0.019	24.064	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	367	ARG	1	1.004	0.999	29.835	0.064	0.064	0.000	0.000	0.000	0.000
303	A	368	LEU	0	0.029	0.000	31.317	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	369	VAL	0	-0.064	-0.001	28.652	-0.005	-0.005	0.000	0.000	0.000	0.000
305	A	370	LEU	0	-0.013	0.006	25.715	-0.013	-0.013	0.000	0.000	0.000	0.000
306	A	371	GLN	0	-0.022	0.008	29.721	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	372	LYS	1	0.913	0.986	33.149	0.081	0.081	0.000	0.000	0.000	0.000
308	A	373	LYS	1	0.930	0.931	28.624	0.162	0.162	0.000	0.000	0.000	0.000
309	A	374	HIS	0	0.025	0.010	31.215	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	375	ILE	0	0.011	0.015	28.350	0.004	0.004	0.000	0.000	0.000	0.000
311	A	376	GLU	-1	-0.945	-0.968	31.495	-0.072	-0.072	0.000	0.000	0.000	0.000
312	A	377	GLN	0	0.014	-0.026	33.900	0.007	0.007	0.000	0.000	0.000	0.000
313	A	378	LYS	1	0.974	0.999	36.249	0.063	0.063	0.000	0.000	0.000	0.000
314	A	379	GLN	0	0.036	0.020	38.314	0.003	0.003	0.000	0.000	0.000	0.000
315	A	380	VAL	0	-0.053	-0.027	33.814	0.000	0.000	0.000	0.000	0.000	0.000
316	A	381	GLU	-1	-0.909	-0.986	37.149	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	382	ASP	-1	-0.946	-0.948	39.212	-0.047	-0.047	0.000	0.000	0.000	0.000
318	A	383	PHE	0	-0.024	-0.021	39.363	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	384	ALA	0	-0.057	-0.010	38.068	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	385	MET	0	-0.026	-0.010	39.347	0.002	0.002	0.000	0.000	0.000	0.000
321	A	386	ILE	0	-0.032	-0.021	37.237	0.003	0.003	0.000	0.000	0.000	0.000
322	A	387	PRO	0	0.001	0.004	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	388	ALA	0	0.141	0.076	39.710	0.000	0.000	0.000	0.000	0.000	0.000
324	A	389	LYS	1	0.868	0.922	38.684	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	390	GLU	-1	-0.859	-0.934	36.891	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	391	ALA	0	0.046	0.021	35.478	0.001	0.001	0.000	0.000	0.000	0.000
327	A	392	LYS	1	0.887	0.943	33.849	0.008	0.008	0.000	0.000	0.000	0.000
328	A	393	ASP	-1	-0.878	-0.945	32.465	0.006	0.006	0.000	0.000	0.000	0.000
329	A	394	MET	0	-0.046	-0.008	30.818	0.007	0.007	0.000	0.000	0.000	0.000
330	A	395	LEU	0	0.043	0.013	29.020	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	396	TYR	0	0.039	0.025	27.617	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	397	LYS	1	0.919	0.968	25.794	-0.013	-0.013	0.000	0.000	0.000	0.000
333	A	398	MET	0	0.008	0.013	24.284	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	399	LEU	0	-0.003	0.020	23.088	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	400	SER	0	-0.047	-0.033	21.469	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	401	GLU	-1	-0.855	-0.916	19.787	0.112	0.112	0.000	0.000	0.000	0.000
337	A	402	ASN	0	-0.070	-0.031	17.294	0.007	0.007	0.000	0.000	0.000	0.000
338	A	403	PHE	0	-0.011	0.007	19.365	-0.035	-0.035	0.000	0.000	0.000	0.000
339	A	404	MET	0	-0.062	-0.038	21.921	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	405	NME	0	0.010	0.013	22.735	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	425	ACE	0	0.021	-0.017	28.046	0.001	0.001	0.000	0.000	0.000	0.000
342	A	426	VAL	0	0.064	0.002	23.406	0.009	0.009	0.000	0.000	0.000	0.000
343	A	427	ASN	0	-0.040	0.000	19.950	-0.052	-0.052	0.000	0.000	0.000	0.000
344	A	428	ILE	0	0.080	0.027	20.673	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	429	LEU	0	0.049	0.031	15.043	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	430	SER	0	-0.031	-0.010	15.644	-0.041	-0.041	0.000	0.000	0.000	0.000
347	A	431	ALA	0	0.059	0.033	15.549	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	432	ALA	0	0.030	0.014	16.085	0.028	0.028	0.000	0.000	0.000	0.000
349	A	433	ARG	1	0.965	0.964	11.406	1.168	1.168	0.000	0.000	0.000	0.000
350	A	434	MET	0	-0.010	-0.009	9.888	0.025	0.025	0.000	0.000	0.000	0.000
351	A	435	LEU	0	0.015	0.024	13.663	0.113	0.113	0.000	0.000	0.000	0.000
352	A	436	LEU	0	0.047	0.035	8.872	0.100	0.100	0.000	0.000	0.000	0.000
353	A	437	HIS	0	-0.014	-0.010	7.486	0.222	0.222	0.000	0.000	0.000	0.000
354	A	438	ARG	1	0.907	0.937	10.389	0.248	0.248	0.000	0.000	0.000	0.000
355	A	439	CYS	0	-0.007	0.015	12.588	0.098	0.098	0.000	0.000	0.000	0.000
356	A	440	TYR	0	0.029	-0.011	7.085	0.030	0.030	0.000	0.000	0.000	0.000
357	A	441	LYS	1	0.914	0.953	10.548	-0.522	-0.522	0.000	0.000	0.000	0.000
358	A	442	SER	0	-0.048	-0.031	12.597	0.017	0.017	0.000	0.000	0.000	0.000
359	A	443	ILE	0	0.057	0.020	12.997	0.024	0.024	0.000	0.000	0.000	0.000
360	A	444	ALA	0	0.000	0.015	11.636	0.030	0.030	0.000	0.000	0.000	0.000
361	A	445	ASN	0	-0.007	-0.011	13.746	0.042	0.042	0.000	0.000	0.000	0.000
362	A	446	LEU	0	-0.062	-0.023	16.981	-0.032	-0.032	0.000	0.000	0.000	0.000
363	A	447	ILE	0	0.086	0.045	14.346	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	448	GLU	-1	-0.897	-0.946	15.542	0.775	0.775	0.000	0.000	0.000	0.000
365	A	449	ARG	1	0.949	0.978	18.493	-0.315	-0.315	0.000	0.000	0.000	0.000
366	A	450	ARG	1	0.832	0.885	18.504	-0.348	-0.348	0.000	0.000	0.000	0.000
367	A	451	GLN	0	-0.010	-0.015	17.587	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	452	PHE	0	-0.051	-0.026	22.141	-0.016	-0.016	0.000	0.000	0.000	0.000
369	A	453	GLU	-1	-0.875	-0.944	24.016	0.198	0.198	0.000	0.000	0.000	0.000
370	A	454	THR	0	-0.033	-0.026	24.881	-0.018	-0.018	0.000	0.000	0.000	0.000
371	A	455	LYS	1	0.929	0.969	23.470	-0.394	-0.394	0.000	0.000	0.000	0.000
372	A	456	GLU	-1	-0.934	-0.972	27.103	0.232	0.232	0.000	0.000	0.000	0.000
373	A	457	ASN	0	-0.063	-0.026	29.665	-0.031	-0.031	0.000	0.000	0.000	0.000
374	A	458	LYS	1	0.962	1.000	28.977	-0.261	-0.261	0.000	0.000	0.000	0.000
375	A	459	ARG	1	0.965	0.968	31.413	-0.172	-0.172	0.000	0.000	0.000	0.000
376	A	460	LEU	0	0.001	0.010	34.911	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	461	LEU	0	0.027	0.008	29.926	-0.009	-0.009	0.000	0.000	0.000	0.000
378	A	462	GLU	-1	-0.911	-0.963	32.621	0.184	0.184	0.000	0.000	0.000	0.000
379	A	463	LYS	1	0.786	0.892	35.295	-0.120	-0.120	0.000	0.000	0.000	0.000
380	A	464	SER	0	0.035	0.014	36.140	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	465	GLN	0	0.002	0.005	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	466	ARG	1	0.922	0.951	36.749	-0.144	-0.144	0.000	0.000	0.000	0.000
383	A	467	VAL	0	0.002	0.008	39.781	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	468	GLU	-1	-0.902	-0.956	36.496	0.110	0.110	0.000	0.000	0.000	0.000
385	A	469	ALA	0	-0.043	-0.026	39.279	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	470	ILE	0	-0.069	-0.038	40.997	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	471	ILE	0	-0.004	0.004	43.629	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	472	ALA	0	0.008	0.018	42.321	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	473	SER	0	-0.063	-0.029	44.453	-0.004	-0.004	0.000	0.000	0.000	0.000
390	A	474	MET	0	0.007	0.004	47.567	0.000	0.000	0.000	0.000	0.000	0.000
391	A	475	NME	0	-0.043	-0.009	50.835	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	482	ACE	0	0.022	0.001	56.599	0.000	0.000	0.000	0.000	0.000	0.000
393	A	483	GLN	0	-0.010	-0.025	53.944	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	484	LEU	0	0.048	0.035	48.415	0.002	0.002	0.000	0.000	0.000	0.000
395	A	485	GLN	0	-0.042	-0.030	49.528	0.001	0.001	0.000	0.000	0.000	0.000
396	A	486	GLU	-1	-0.892	-0.949	50.355	0.071	0.071	0.000	0.000	0.000	0.000
397	A	487	ILE	0	0.003	0.004	46.499	0.003	0.003	0.000	0.000	0.000	0.000
398	A	488	GLU	-1	-0.868	-0.948	43.700	0.094	0.094	0.000	0.000	0.000	0.000
399	A	489	GLU	-1	-0.980	-0.983	46.106	0.071	0.071	0.000	0.000	0.000	0.000
400	A	490	MET	0	-0.025	0.008	45.376	0.002	0.002	0.000	0.000	0.000	0.000
401	A	491	ILE	0	-0.088	-0.028	40.565	0.006	0.006	0.000	0.000	0.000	0.000
402	A	492	THR	0	0.030	-0.009	44.111	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	493	ALA	0	0.040	0.011	44.238	0.003	0.003	0.000	0.000	0.000	0.000
404	A	494	PRO	0	-0.004	-0.015	43.438	0.002	0.002	0.000	0.000	0.000	0.000
405	A	495	GLU	-1	-0.797	-0.873	40.339	0.119	0.119	0.000	0.000	0.000	0.000
406	A	496	ARG	1	0.959	0.970	39.424	-0.080	-0.080	0.000	0.000	0.000	0.000
407	A	497	GLN	0	0.009	0.018	38.939	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	498	GLN	0	-0.002	0.005	35.373	0.002	0.002	0.000	0.000	0.000	0.000
409	A	499	LEU	0	0.031	0.014	35.145	0.010	0.010	0.000	0.000	0.000	0.000
410	A	500	GLU	-1	-0.931	-0.954	34.615	0.096	0.096	0.000	0.000	0.000	0.000
411	A	501	THR	0	-0.104	-0.067	33.809	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	502	LEU	0	0.030	0.024	29.671	0.005	0.005	0.000	0.000	0.000	0.000
413	A	503	LYS	1	0.966	0.981	30.320	-0.096	-0.096	0.000	0.000	0.000	0.000
414	A	504	ARG	1	0.912	0.954	30.451	-0.106	-0.106	0.000	0.000	0.000	0.000
415	A	505	ASN	0	-0.057	-0.032	28.681	-0.014	-0.014	0.000	0.000	0.000	0.000
416	A	506	VAL	0	0.036	0.014	25.170	0.007	0.007	0.000	0.000	0.000	0.000
417	A	507	ASN	0	0.032	0.014	25.455	-0.011	-0.011	0.000	0.000	0.000	0.000
418	A	508	LYS	1	0.947	0.982	26.586	-0.123	-0.123	0.000	0.000	0.000	0.000
419	A	509	LEU	0	-0.033	-0.010	22.529	-0.007	-0.007	0.000	0.000	0.000	0.000
420	A	510	ASP	-1	-0.798	-0.905	21.753	0.209	0.209	0.000	0.000	0.000	0.000
421	A	511	ALA	0	-0.029	-0.017	21.759	-0.013	-0.013	0.000	0.000	0.000	0.000
422	A	512	SER	0	-0.074	-0.048	21.708	-0.020	-0.020	0.000	0.000	0.000	0.000
423	A	513	GLU	-1	-0.835	-0.900	16.824	0.285	0.285	0.000	0.000	0.000	0.000
424	A	514	ILE	0	0.000	0.009	17.616	-0.027	-0.027	0.000	0.000	0.000	0.000
425	A	515	GLN	0	0.021	0.021	19.286	-0.053	-0.053	0.000	0.000	0.000	0.000
426	A	516	VAL	0	-0.004	-0.022	15.237	-0.029	-0.029	0.000	0.000	0.000	0.000
427	A	517	ASP	-1	-0.788	-0.915	13.812	-0.181	-0.181	0.000	0.000	0.000	0.000
428	A	518	GLU	-1	-0.981	-0.982	15.865	-0.112	-0.112	0.000	0.000	0.000	0.000
429	A	519	THR	0	-0.037	-0.015	16.784	-0.046	-0.046	0.000	0.000	0.000	0.000
430	A	520	ILE	0	-0.040	-0.025	11.119	-0.072	-0.072	0.000	0.000	0.000	0.000
431	A	521	PHE	0	-0.018	0.003	13.539	-0.114	-0.114	0.000	0.000	0.000	0.000
432	A	522	LEU	0	0.016	0.021	15.171	-0.069	-0.069	0.000	0.000	0.000	0.000
433	A	523	LEU	0	-0.028	-0.004	13.788	-0.046	-0.046	0.000	0.000	0.000	0.000
434	A	524	GLU	-1	-0.777	-0.892	8.999	-0.903	-0.903	0.000	0.000	0.000	0.000
435	A	525	SER	0	0.020	0.006	12.431	-0.059	-0.059	0.000	0.000	0.000	0.000
436	A	526	TYR	0	0.020	0.006	15.591	-0.006	-0.006	0.000	0.000	0.000	0.000
437	A	527	ILE	0	-0.047	-0.010	11.208	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	528	GLU	-1	-0.944	-0.985	12.132	-0.841	-0.841	0.000	0.000	0.000	0.000
439	A	529	CYS	0	-0.009	0.023	13.936	0.064	0.064	0.000	0.000	0.000	0.000
440	A	530	THR	0	-0.135	-0.087	16.825	0.078	0.078	0.000	0.000	0.000	0.000
441	A	531	MET	0	-0.052	-0.020	11.677	-0.059	-0.059	0.000	0.000	0.000	0.000
442	A	532	LYS	1	0.915	0.961	16.561	0.447	0.447	0.000	0.000	0.000	0.000
443	A	533	NME	0	0.031	0.028	20.069	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:1:MET )