FMO DATABASE

FMODB ID: R5348

Calculation Name: 1ZQ1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ZQ1

Chain ID: C

ChEMBL ID:

UniProt ID: Q9V0T9

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	508
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9811802.044425
FMO2-HF: Nuclear repulsion	9612119.179035
FMO2-HF: Total energy	-199682.86539
FMO2-MP2: Total energy	-200276.115133

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(C:5:THR)

Summations of interaction energy for fragment #1(C:5:THR)

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.
-6.324	-2.409	0.797	-2.534	-2.177	-0.016

Interaction energy analysis for fragmet #1(C:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.000

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	C	7	LYS	1	0.833	0.923	2.417	-6.057	-2.237	0.798	-2.531	-2.087	-0.016
4	C	8	PHE	0	-0.020	-0.026	5.098	1.264	1.359	-0.001	-0.003	-0.090	0.000
5	C	9	ASN	0	0.018	0.013	6.824	0.001	0.001	0.000	0.000	0.000	0.000
6	C	10	TYR	0	-0.011	-0.033	7.520	0.588	0.588	0.000	0.000	0.000	0.000
7	C	11	GLU	-1	-0.831	-0.909	10.699	-0.035	-0.035	0.000	0.000	0.000	0.000
8	C	12	GLU	-1	-0.895	-0.942	11.233	0.226	0.226	0.000	0.000	0.000	0.000
9	C	13	LEU	0	0.008	0.007	11.549	0.019	0.019	0.000	0.000	0.000	0.000
10	C	14	GLY	0	-0.032	-0.025	14.480	0.011	0.011	0.000	0.000	0.000	0.000
11	C	15	LEU	0	-0.039	0.010	12.394	0.007	0.007	0.000	0.000	0.000	0.000
12	C	16	LYS	1	0.782	0.892	15.654	0.376	0.376	0.000	0.000	0.000	0.000
13	C	17	VAL	0	0.025	0.000	16.312	-0.039	-0.039	0.000	0.000	0.000	0.000
14	C	18	GLY	0	0.014	0.027	19.307	0.037	0.037	0.000	0.000	0.000	0.000
15	C	19	LEU	0	-0.021	-0.030	19.042	-0.055	-0.055	0.000	0.000	0.000	0.000
16	C	20	GLU	-1	-0.797	-0.878	22.619	-0.263	-0.263	0.000	0.000	0.000	0.000
17	C	21	ILE	0	-0.011	-0.006	22.979	-0.023	-0.023	0.000	0.000	0.000	0.000
18	C	22	HIS	0	-0.005	-0.008	27.260	0.011	0.011	0.000	0.000	0.000	0.000
19	C	23	ARG	1	0.865	0.923	28.199	0.205	0.205	0.000	0.000	0.000	0.000
20	C	24	GLN	0	-0.015	-0.008	31.854	0.012	0.012	0.000	0.000	0.000	0.000
21	C	25	LEU	0	0.011	0.012	34.923	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	26	ASP	-1	-0.876	-0.943	37.264	-0.135	-0.135	0.000	0.000	0.000	0.000
23	C	27	THR	0	0.031	0.026	39.253	0.005	0.005	0.000	0.000	0.000	0.000
24	C	28	LYS	1	0.848	0.946	42.332	0.080	0.080	0.000	0.000	0.000	0.000
25	C	29	LYS	1	0.823	0.919	44.256	0.105	0.105	0.000	0.000	0.000	0.000
26	C	30	LEU	0	-0.042	-0.003	41.318	0.005	0.005	0.000	0.000	0.000	0.000
27	C	31	PHE	0	0.029	-0.001	44.384	0.003	0.003	0.000	0.000	0.000	0.000
28	C	32	SER	0	0.070	0.005	48.301	0.005	0.005	0.000	0.000	0.000	0.000
29	C	33	PRO	0	0.004	0.000	49.249	-0.004	-0.004	0.000	0.000	0.000	0.000
30	C	34	VAL	0	0.001	0.013	49.094	0.002	0.002	0.000	0.000	0.000	0.000
31	C	35	PRO	0	0.016	0.008	47.296	-0.003	-0.003	0.000	0.000	0.000	0.000
32	C	36	SER	0	-0.009	-0.020	41.998	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	37	GLU	-1	-0.911	-0.967	42.611	-0.105	-0.105	0.000	0.000	0.000	0.000
34	C	38	LEU	0	-0.032	-0.019	39.797	-0.002	-0.002	0.000	0.000	0.000	0.000
35	C	39	SER	0	-0.006	-0.021	44.312	0.004	0.004	0.000	0.000	0.000	0.000
36	C	40	ASP	-1	-0.787	-0.877	45.356	-0.134	-0.134	0.000	0.000	0.000	0.000
37	C	41	LYS	1	0.781	0.899	48.448	0.083	0.083	0.000	0.000	0.000	0.000
38	C	42	VAL	0	-0.022	-0.009	50.943	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	43	GLU	-1	-0.836	-0.924	53.494	-0.077	-0.077	0.000	0.000	0.000	0.000
40	C	44	PHE	0	-0.040	-0.007	55.566	0.004	0.004	0.000	0.000	0.000	0.000
41	C	45	THR	0	-0.015	-0.033	54.314	-0.004	-0.004	0.000	0.000	0.000	0.000
42	C	46	PHE	0	0.021	0.018	53.748	0.004	0.004	0.000	0.000	0.000	0.000
43	C	47	GLN	0	0.021	0.012	55.325	-0.003	-0.003	0.000	0.000	0.000	0.000
44	C	48	ARG	1	0.824	0.892	53.591	0.083	0.083	0.000	0.000	0.000	0.000
45	C	49	ARG	1	0.913	0.949	54.212	0.075	0.075	0.000	0.000	0.000	0.000
46	C	50	LEU	0	0.048	0.058	48.779	0.003	0.003	0.000	0.000	0.000	0.000
47	C	51	ARG	1	0.920	0.945	52.862	0.074	0.074	0.000	0.000	0.000	0.000
48	C	52	PRO	0	-0.003	0.003	51.448	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	53	THR	0	-0.025	-0.008	52.185	0.003	0.003	0.000	0.000	0.000	0.000
50	C	54	MET	0	-0.054	-0.019	52.784	-0.001	-0.001	0.000	0.000	0.000	0.000
51	C	55	SER	0	-0.034	-0.023	51.526	0.000	0.000	0.000	0.000	0.000	0.000
52	C	56	GLU	-1	-0.802	-0.906	52.392	-0.066	-0.066	0.000	0.000	0.000	0.000
53	C	57	LEU	0	-0.060	-0.013	53.172	0.003	0.003	0.000	0.000	0.000	0.000
54	C	58	GLY	0	-0.006	-0.008	56.199	0.001	0.001	0.000	0.000	0.000	0.000
55	C	59	GLU	-1	-0.947	-0.966	50.161	-0.082	-0.082	0.000	0.000	0.000	0.000
56	C	60	ILE	0	-0.023	-0.022	51.937	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	61	ASP	-1	-0.783	-0.885	45.723	-0.114	-0.114	0.000	0.000	0.000	0.000
58	C	62	PRO	0	0.035	0.006	45.718	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	63	ALA	0	0.036	0.030	43.462	0.000	0.000	0.000	0.000	0.000	0.000
60	C	64	ALA	0	0.038	0.018	45.498	-0.001	-0.001	0.000	0.000	0.000	0.000
61	C	65	LEU	0	-0.022	-0.020	48.173	0.003	0.003	0.000	0.000	0.000	0.000
62	C	66	GLU	-1	-0.928	-0.957	44.737	-0.127	-0.127	0.000	0.000	0.000	0.000
63	C	67	GLU	-1	-0.749	-0.847	46.753	-0.123	-0.123	0.000	0.000	0.000	0.000
64	C	68	PHE	0	0.000	-0.005	48.746	0.003	0.003	0.000	0.000	0.000	0.000
65	C	69	LYS	1	0.919	0.959	51.410	0.094	0.094	0.000	0.000	0.000	0.000
66	C	70	LYS	1	0.787	0.901	45.120	0.129	0.129	0.000	0.000	0.000	0.000
67	C	71	GLY	0	-0.039	-0.004	51.724	0.001	0.001	0.000	0.000	0.000	0.000
68	C	72	ARG	1	0.787	0.874	45.531	0.125	0.125	0.000	0.000	0.000	0.000
69	C	73	VAL	0	-0.023	-0.008	53.160	0.003	0.003	0.000	0.000	0.000	0.000
70	C	74	TYR	0	-0.006	-0.001	48.305	-0.002	-0.002	0.000	0.000	0.000	0.000
71	C	75	VAL	0	0.005	0.000	51.236	0.005	0.005	0.000	0.000	0.000	0.000
72	C	76	TYR	0	-0.017	-0.034	48.440	-0.004	-0.004	0.000	0.000	0.000	0.000
73	C	77	GLU	-1	-0.770	-0.873	49.524	-0.108	-0.108	0.000	0.000	0.000	0.000
74	C	78	GLY	0	0.053	0.016	50.910	-0.003	-0.003	0.000	0.000	0.000	0.000
75	C	79	ASN	0	-0.010	-0.014	50.923	0.004	0.004	0.000	0.000	0.000	0.000
76	C	80	TYR	0	0.003	-0.009	54.595	0.000	0.000	0.000	0.000	0.000	0.000
77	C	81	GLU	-1	-0.871	-0.901	54.224	-0.076	-0.076	0.000	0.000	0.000	0.000
78	C	82	LEU	0	-0.040	-0.018	48.263	0.000	0.000	0.000	0.000	0.000	0.000
79	C	83	THR	0	-0.063	-0.055	50.461	-0.006	-0.006	0.000	0.000	0.000	0.000
80	C	84	ASP	-1	-0.751	-0.862	52.132	-0.080	-0.080	0.000	0.000	0.000	0.000
81	C	85	LEU	0	0.028	0.003	54.219	-0.002	-0.002	0.000	0.000	0.000	0.000
82	C	86	VAL	0	-0.014	0.024	50.794	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	87	TYR	0	-0.075	-0.053	46.553	-0.003	-0.003	0.000	0.000	0.000	0.000
84	C	88	MET	0	-0.034	-0.026	50.940	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	89	ASP	-1	-0.864	-0.897	52.762	-0.083	-0.083	0.000	0.000	0.000	0.000
86	C	90	GLU	-1	-0.847	-0.911	54.361	-0.069	-0.069	0.000	0.000	0.000	0.000
87	C	91	GLU	-1	-0.860	-0.918	56.246	-0.064	-0.064	0.000	0.000	0.000	0.000
88	C	92	PRO	0	0.004	0.000	55.151	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	93	PRO	0	-0.010	0.008	50.352	0.000	0.000	0.000	0.000	0.000	0.000
90	C	94	ARG	1	0.781	0.853	51.495	0.074	0.074	0.000	0.000	0.000	0.000
91	C	95	GLY	0	-0.022	-0.007	48.350	-0.002	-0.002	0.000	0.000	0.000	0.000
92	C	96	PRO	0	0.048	0.009	44.156	0.003	0.003	0.000	0.000	0.000	0.000
93	C	97	ASP	-1	-0.814	-0.876	44.948	-0.080	-0.080	0.000	0.000	0.000	0.000
94	C	98	ARG	1	0.875	0.898	44.568	0.073	0.073	0.000	0.000	0.000	0.000
95	C	99	GLU	-1	-0.831	-0.889	42.155	-0.093	-0.093	0.000	0.000	0.000	0.000
96	C	100	ALA	0	0.014	0.002	40.363	-0.004	-0.004	0.000	0.000	0.000	0.000
97	C	101	LEU	0	0.008	0.010	39.620	-0.005	-0.005	0.000	0.000	0.000	0.000
98	C	102	GLU	-1	-0.924	-0.979	40.128	-0.073	-0.073	0.000	0.000	0.000	0.000
99	C	103	VAL	0	0.002	0.001	35.897	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	104	ALA	0	0.023	0.008	35.742	-0.006	-0.006	0.000	0.000	0.000	0.000
101	C	105	LEU	0	-0.029	-0.011	35.487	-0.003	-0.003	0.000	0.000	0.000	0.000
102	C	106	GLN	0	-0.007	-0.012	34.541	-0.004	-0.004	0.000	0.000	0.000	0.000
103	C	107	ILE	0	0.010	-0.005	30.415	-0.002	-0.002	0.000	0.000	0.000	0.000
104	C	108	ALA	0	0.004	0.002	31.016	-0.006	-0.006	0.000	0.000	0.000	0.000
105	C	109	TYR	0	0.010	-0.010	31.516	0.002	0.002	0.000	0.000	0.000	0.000
106	C	110	LEU	0	-0.037	0.003	28.729	0.004	0.004	0.000	0.000	0.000	0.000
107	C	111	LEU	0	0.003	0.002	25.597	-0.013	-0.013	0.000	0.000	0.000	0.000
108	C	112	ASN	0	-0.105	-0.058	26.080	0.011	0.011	0.000	0.000	0.000	0.000
109	C	113	ALA	0	0.027	0.014	29.622	0.008	0.008	0.000	0.000	0.000	0.000
110	C	114	LYS	1	0.798	0.894	31.257	0.086	0.086	0.000	0.000	0.000	0.000
111	C	115	PRO	0	0.000	-0.010	35.428	-0.004	-0.004	0.000	0.000	0.000	0.000
112	C	116	VAL	0	-0.012	0.009	38.050	0.007	0.007	0.000	0.000	0.000	0.000
113	C	117	ASP	-1	-0.805	-0.882	40.668	-0.050	-0.050	0.000	0.000	0.000	0.000
114	C	118	GLU	-1	-0.883	-0.932	44.204	-0.051	-0.051	0.000	0.000	0.000	0.000
115	C	119	VAL	0	-0.029	-0.001	42.300	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	120	TYR	0	-0.017	-0.024	44.568	0.002	0.002	0.000	0.000	0.000	0.000
117	C	121	TYR	0	0.001	-0.028	41.236	-0.003	-0.003	0.000	0.000	0.000	0.000
118	C	122	MET	0	-0.044	0.000	43.030	0.006	0.006	0.000	0.000	0.000	0.000
119	C	123	ARG	1	0.841	0.907	44.398	0.075	0.075	0.000	0.000	0.000	0.000
120	C	124	LYS	1	0.816	0.881	36.710	0.156	0.156	0.000	0.000	0.000	0.000
121	C	125	ILE	0	0.006	-0.006	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	126	VAL	0	-0.045	-0.023	41.688	-0.008	-0.008	0.000	0.000	0.000	0.000
123	C	127	ILE	0	-0.005	-0.009	43.479	0.005	0.005	0.000	0.000	0.000	0.000
124	C	128	ASP	-1	-0.940	-0.969	41.294	-0.153	-0.153	0.000	0.000	0.000	0.000
125	C	129	GLY	0	0.048	0.042	44.476	0.001	0.001	0.000	0.000	0.000	0.000
126	C	130	SER	0	-0.019	0.010	41.772	0.006	0.006	0.000	0.000	0.000	0.000
127	C	131	ASN	0	0.060	0.011	43.326	-0.007	-0.007	0.000	0.000	0.000	0.000
128	C	132	VAL	0	-0.006	0.005	46.314	0.001	0.001	0.000	0.000	0.000	0.000
129	C	133	SER	0	0.003	-0.023	49.532	0.001	0.001	0.000	0.000	0.000	0.000
130	C	134	GLY	0	-0.039	-0.021	48.357	0.002	0.002	0.000	0.000	0.000	0.000
131	C	135	PHE	0	-0.039	-0.031	45.463	-0.002	-0.002	0.000	0.000	0.000	0.000
132	C	136	GLN	0	-0.043	-0.022	37.990	0.000	0.000	0.000	0.000	0.000	0.000
133	C	137	ARG	1	0.801	0.903	43.674	0.096	0.096	0.000	0.000	0.000	0.000
134	C	138	THR	0	-0.002	-0.055	38.367	-0.004	-0.004	0.000	0.000	0.000	0.000
135	C	139	ALA	0	0.027	0.016	40.024	0.007	0.007	0.000	0.000	0.000	0.000
136	C	140	ILE	0	0.008	0.007	35.975	-0.006	-0.006	0.000	0.000	0.000	0.000
137	C	141	ILE	0	-0.019	-0.010	36.934	0.007	0.007	0.000	0.000	0.000	0.000
138	C	142	ALA	0	-0.013	-0.005	34.191	0.008	0.008	0.000	0.000	0.000	0.000
139	C	143	THR	0	0.008	-0.009	33.074	-0.010	-0.010	0.000	0.000	0.000	0.000
140	C	144	ASP	-1	-0.896	-0.933	30.350	-0.086	-0.086	0.000	0.000	0.000	0.000
141	C	145	GLY	0	0.068	0.043	28.765	0.013	0.013	0.000	0.000	0.000	0.000
142	C	146	LYS	1	0.764	0.866	24.263	0.062	0.062	0.000	0.000	0.000	0.000
143	C	147	VAL	0	0.025	0.030	19.739	0.010	0.010	0.000	0.000	0.000	0.000
144	C	148	GLU	-1	-0.768	-0.873	19.782	-0.082	-0.082	0.000	0.000	0.000	0.000
145	C	149	THR	0	-0.005	-0.014	14.171	-0.068	-0.068	0.000	0.000	0.000	0.000
146	C	150	PRO	0	-0.005	-0.001	11.396	0.037	0.037	0.000	0.000	0.000	0.000
147	C	151	TRP	0	0.003	0.007	7.242	0.159	0.159	0.000	0.000	0.000	0.000
148	C	152	GLY	0	0.005	0.003	13.163	0.019	0.019	0.000	0.000	0.000	0.000
149	C	153	ALA	0	-0.035	-0.023	17.011	-0.056	-0.056	0.000	0.000	0.000	0.000
150	C	154	VAL	0	0.007	0.017	17.875	-0.005	-0.005	0.000	0.000	0.000	0.000
151	C	155	GLY	0	0.031	0.022	20.829	0.014	0.014	0.000	0.000	0.000	0.000
152	C	156	ILE	0	0.003	-0.001	23.324	-0.028	-0.028	0.000	0.000	0.000	0.000
153	C	157	PRO	0	-0.004	-0.002	26.497	0.018	0.018	0.000	0.000	0.000	0.000
154	C	158	THR	0	-0.025	-0.024	29.643	0.018	0.018	0.000	0.000	0.000	0.000
155	C	159	ILE	0	0.001	0.022	29.824	-0.016	-0.016	0.000	0.000	0.000	0.000
156	C	160	CYS	0	-0.015	-0.014	32.707	0.017	0.017	0.000	0.000	0.000	0.000
157	C	161	LEU	0	0.006	0.012	35.222	-0.007	-0.007	0.000	0.000	0.000	0.000
158	C	162	GLU	-1	-0.763	-0.831	36.603	-0.151	-0.151	0.000	0.000	0.000	0.000
159	C	163	GLU	-1	-0.740	-0.843	39.659	-0.108	-0.108	0.000	0.000	0.000	0.000
160	C	164	ASP	-1	-0.775	-0.879	37.537	-0.182	-0.182	0.000	0.000	0.000	0.000
161	C	165	ALA	0	0.049	0.024	39.639	0.009	0.009	0.000	0.000	0.000	0.000
162	C	166	ALA	0	0.005	0.014	41.659	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	167	ARG	1	0.765	0.869	41.344	0.128	0.128	0.000	0.000	0.000	0.000
164	C	168	ILE	0	-0.030	-0.017	40.519	0.006	0.006	0.000	0.000	0.000	0.000
165	C	169	ILE	0	-0.065	-0.022	42.762	-0.006	-0.006	0.000	0.000	0.000	0.000
166	C	170	GLU	-1	-0.859	-0.949	45.317	-0.120	-0.120	0.000	0.000	0.000	0.000
167	C	171	ARG	1	0.928	0.958	38.659	0.173	0.173	0.000	0.000	0.000	0.000
168	C	172	LYS	1	0.860	0.960	46.297	0.101	0.101	0.000	0.000	0.000	0.000
169	C	173	ASP	-1	-0.847	-0.939	48.849	-0.113	-0.113	0.000	0.000	0.000	0.000
170	C	174	LYS	1	0.813	0.881	50.171	0.097	0.097	0.000	0.000	0.000	0.000
171	C	175	GLU	-1	-0.856	-0.906	51.568	-0.094	-0.094	0.000	0.000	0.000	0.000
172	C	176	VAL	0	-0.040	-0.020	45.922	-0.005	-0.005	0.000	0.000	0.000	0.000
173	C	177	ILE	0	0.001	0.012	48.192	0.004	0.004	0.000	0.000	0.000	0.000
174	C	178	TYR	0	-0.027	-0.043	43.228	-0.011	-0.011	0.000	0.000	0.000	0.000
175	C	179	ARG	1	0.736	0.852	46.093	0.126	0.126	0.000	0.000	0.000	0.000
176	C	180	LEU	0	0.019	0.005	45.993	-0.006	-0.006	0.000	0.000	0.000	0.000
177	C	181	ASP	-1	-0.752	-0.859	45.138	-0.127	-0.127	0.000	0.000	0.000	0.000
178	C	182	ARG	1	0.875	0.904	37.039	0.169	0.169	0.000	0.000	0.000	0.000
179	C	183	LEU	0	-0.057	0.000	42.749	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	184	GLY	0	0.076	0.026	43.468	0.006	0.006	0.000	0.000	0.000	0.000
181	C	185	ILE	0	-0.059	-0.010	39.302	0.004	0.004	0.000	0.000	0.000	0.000
182	C	186	PRO	0	-0.016	0.003	39.580	-0.005	-0.005	0.000	0.000	0.000	0.000
183	C	187	LEU	0	-0.038	-0.015	34.269	-0.008	-0.008	0.000	0.000	0.000	0.000
184	C	188	ILE	0	0.008	0.013	31.855	0.007	0.007	0.000	0.000	0.000	0.000
185	C	189	GLU	-1	-0.855	-0.926	31.612	-0.196	-0.196	0.000	0.000	0.000	0.000
186	C	190	ILE	0	0.007	-0.001	26.724	0.014	0.014	0.000	0.000	0.000	0.000
187	C	191	SER	0	-0.001	0.008	27.243	-0.017	-0.017	0.000	0.000	0.000	0.000
188	C	192	THR	0	-0.035	-0.036	21.522	0.017	0.017	0.000	0.000	0.000	0.000
189	C	193	THR	0	-0.019	-0.020	23.396	0.006	0.006	0.000	0.000	0.000	0.000
190	C	194	PRO	0	-0.036	-0.028	22.221	-0.023	-0.023	0.000	0.000	0.000	0.000
191	C	195	ASP	-1	-0.864	-0.949	20.364	-0.254	-0.254	0.000	0.000	0.000	0.000
192	C	196	ILE	0	0.021	0.024	15.403	-0.009	-0.009	0.000	0.000	0.000	0.000
193	C	197	HIS	1	0.796	0.888	12.966	0.223	0.223	0.000	0.000	0.000	0.000
194	C	198	HIS	0	0.000	-0.025	6.156	0.456	0.456	0.000	0.000	0.000	0.000
195	C	199	PRO	0	0.024	0.016	9.109	0.204	0.204	0.000	0.000	0.000	0.000
196	C	200	GLU	-1	-0.844	-0.938	7.748	-1.401	-1.401	0.000	0.000	0.000	0.000
197	C	201	GLN	0	-0.012	0.012	10.630	0.176	0.176	0.000	0.000	0.000	0.000
198	C	202	ALA	0	0.023	0.014	13.157	0.114	0.114	0.000	0.000	0.000	0.000
199	C	203	LYS	1	0.889	0.953	11.892	1.141	1.141	0.000	0.000	0.000	0.000
200	C	204	VAL	0	0.005	-0.003	12.881	0.085	0.085	0.000	0.000	0.000	0.000
201	C	205	VAL	0	0.024	0.014	15.640	0.069	0.069	0.000	0.000	0.000	0.000
202	C	206	ALA	0	0.028	0.012	18.214	0.045	0.045	0.000	0.000	0.000	0.000
203	C	207	LYS	1	0.856	0.923	17.432	0.362	0.362	0.000	0.000	0.000	0.000
204	C	208	PHE	0	-0.015	-0.004	19.733	0.041	0.041	0.000	0.000	0.000	0.000
205	C	209	ILE	0	0.045	0.016	21.644	0.031	0.031	0.000	0.000	0.000	0.000
206	C	210	GLY	0	0.004	0.004	22.998	0.022	0.022	0.000	0.000	0.000	0.000
207	C	211	ASP	-1	-0.800	-0.903	22.477	-0.245	-0.245	0.000	0.000	0.000	0.000
208	C	212	ALA	0	0.013	0.006	25.209	0.023	0.023	0.000	0.000	0.000	0.000
209	C	213	LEU	0	-0.022	-0.017	27.092	0.016	0.016	0.000	0.000	0.000	0.000
210	C	214	ARG	1	0.764	0.875	24.778	0.225	0.225	0.000	0.000	0.000	0.000
211	C	215	ALA	0	0.017	0.002	29.175	0.011	0.011	0.000	0.000	0.000	0.000
212	C	216	THR	0	-0.037	-0.019	30.873	0.013	0.013	0.000	0.000	0.000	0.000
213	C	217	LYS	1	0.782	0.874	33.445	0.110	0.110	0.000	0.000	0.000	0.000
214	C	218	LYS	1	0.873	0.930	35.272	0.099	0.099	0.000	0.000	0.000	0.000
215	C	219	VAL	0	0.006	0.017	31.292	0.000	0.000	0.000	0.000	0.000	0.000
216	C	220	LYS	1	0.808	0.912	34.016	0.130	0.130	0.000	0.000	0.000	0.000
217	C	221	ARG	1	0.808	0.856	30.574	0.162	0.162	0.000	0.000	0.000	0.000
218	C	222	GLY	0	0.048	0.025	32.339	0.012	0.012	0.000	0.000	0.000	0.000
219	C	223	LEU	0	0.008	0.009	31.135	-0.013	-0.013	0.000	0.000	0.000	0.000
220	C	224	GLY	0	-0.008	0.007	31.313	-0.014	-0.014	0.000	0.000	0.000	0.000
221	C	225	THR	0	-0.043	-0.027	32.117	0.011	0.011	0.000	0.000	0.000	0.000
222	C	226	ILE	0	0.020	-0.003	26.646	0.010	0.010	0.000	0.000	0.000	0.000
223	C	227	ARG	1	0.802	0.903	28.118	0.208	0.208	0.000	0.000	0.000	0.000
224	C	228	GLN	0	0.006	-0.011	21.309	0.008	0.008	0.000	0.000	0.000	0.000
225	C	229	ASP	-1	-0.794	-0.883	24.167	-0.347	-0.347	0.000	0.000	0.000	0.000
226	C	230	LEU	0	0.042	0.031	18.037	0.008	0.008	0.000	0.000	0.000	0.000
227	C	231	ASN	0	-0.028	-0.010	21.743	0.037	0.037	0.000	0.000	0.000	0.000
228	C	232	VAL	0	0.026	0.027	17.107	-0.009	-0.009	0.000	0.000	0.000	0.000
229	C	233	SER	0	0.006	0.005	19.027	0.046	0.046	0.000	0.000	0.000	0.000
230	C	234	ILE	0	0.034	0.015	15.633	-0.065	-0.065	0.000	0.000	0.000	0.000
231	C	235	LYS	1	0.845	0.920	16.638	0.176	0.176	0.000	0.000	0.000	0.000
232	C	236	GLY	0	-0.005	0.002	20.171	0.005	0.005	0.000	0.000	0.000	0.000
233	C	237	GLY	0	-0.034	-0.011	21.140	0.001	0.001	0.000	0.000	0.000	0.000
234	C	238	ALA	0	-0.005	-0.007	22.071	0.036	0.036	0.000	0.000	0.000	0.000
235	C	239	ARG	1	0.879	0.930	22.786	0.243	0.243	0.000	0.000	0.000	0.000
236	C	240	ILE	0	-0.048	-0.013	22.794	0.024	0.024	0.000	0.000	0.000	0.000
237	C	241	GLU	-1	-0.852	-0.927	23.468	-0.317	-0.317	0.000	0.000	0.000	0.000
238	C	242	ILE	0	-0.028	-0.026	19.970	0.001	0.001	0.000	0.000	0.000	0.000
239	C	243	LYS	1	0.764	0.863	24.030	0.278	0.278	0.000	0.000	0.000	0.000
240	C	244	GLY	0	-0.001	-0.007	25.886	-0.016	-0.016	0.000	0.000	0.000	0.000
241	C	245	VAL	0	-0.029	-0.016	19.490	-0.015	-0.015	0.000	0.000	0.000	0.000
242	C	246	GLN	0	0.008	0.010	21.748	0.034	0.034	0.000	0.000	0.000	0.000
243	C	247	GLU	-1	-0.824	-0.929	19.230	-0.608	-0.608	0.000	0.000	0.000	0.000
244	C	248	LEU	0	0.013	0.002	17.257	-0.039	-0.039	0.000	0.000	0.000	0.000
245	C	249	ASP	-1	-0.863	-0.940	14.971	-0.829	-0.829	0.000	0.000	0.000	0.000
246	C	250	MET	0	-0.016	-0.008	14.598	-0.200	-0.200	0.000	0.000	0.000	0.000
247	C	251	ILE	0	-0.030	0.000	15.134	-0.078	-0.078	0.000	0.000	0.000	0.000
248	C	252	PRO	0	0.002	0.005	10.548	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	253	ILE	0	0.026	0.010	12.090	-0.103	-0.103	0.000	0.000	0.000	0.000
250	C	254	ILE	0	0.040	0.017	13.113	0.036	0.036	0.000	0.000	0.000	0.000
251	C	255	ILE	0	-0.019	-0.002	13.558	0.076	0.076	0.000	0.000	0.000	0.000
252	C	256	GLU	-1	-0.877	-0.943	8.171	-3.373	-3.373	0.000	0.000	0.000	0.000
253	C	257	ARG	1	0.875	0.919	12.195	1.216	1.216	0.000	0.000	0.000	0.000
254	C	258	GLU	-1	-0.735	-0.814	14.914	-0.423	-0.423	0.000	0.000	0.000	0.000
255	C	259	VAL	0	-0.013	-0.005	12.081	0.104	0.104	0.000	0.000	0.000	0.000
256	C	260	GLU	-1	-0.871	-0.934	12.908	-1.195	-1.195	0.000	0.000	0.000	0.000
257	C	261	ARG	1	0.714	0.823	14.415	0.578	0.578	0.000	0.000	0.000	0.000
258	C	262	GLN	0	0.001	-0.006	18.022	0.105	0.105	0.000	0.000	0.000	0.000
259	C	263	LEU	0	0.004	0.005	12.496	0.085	0.085	0.000	0.000	0.000	0.000
260	C	264	ASN	0	-0.037	-0.020	15.302	0.103	0.103	0.000	0.000	0.000	0.000
261	C	265	LEU	0	0.006	-0.001	18.414	0.063	0.063	0.000	0.000	0.000	0.000
262	C	266	LEU	0	-0.001	0.001	18.623	0.049	0.049	0.000	0.000	0.000	0.000
263	C	267	LYS	1	0.882	0.941	14.228	0.575	0.575	0.000	0.000	0.000	0.000
264	C	268	ILE	0	-0.021	-0.006	21.089	0.032	0.032	0.000	0.000	0.000	0.000
265	C	269	ARG	1	0.847	0.925	23.272	0.231	0.231	0.000	0.000	0.000	0.000
266	C	270	ASP	-1	-0.812	-0.888	23.356	-0.152	-0.152	0.000	0.000	0.000	0.000
267	C	271	GLU	-1	-0.814	-0.894	24.863	-0.118	-0.118	0.000	0.000	0.000	0.000
268	C	272	LEU	0	-0.008	0.001	26.768	0.018	0.018	0.000	0.000	0.000	0.000
269	C	273	ARG	1	0.825	0.916	26.866	0.169	0.169	0.000	0.000	0.000	0.000
270	C	274	LYS	1	0.849	0.922	26.614	0.112	0.112	0.000	0.000	0.000	0.000
271	C	275	ARG	1	0.791	0.894	28.237	0.154	0.154	0.000	0.000	0.000	0.000
272	C	276	GLY	0	-0.002	0.021	32.620	0.009	0.009	0.000	0.000	0.000	0.000
273	C	277	VAL	0	-0.019	-0.009	33.876	0.005	0.005	0.000	0.000	0.000	0.000
274	C	278	LYS	1	0.957	0.968	34.452	0.074	0.074	0.000	0.000	0.000	0.000
275	C	279	PRO	0	0.062	0.019	34.882	0.002	0.002	0.000	0.000	0.000	0.000
276	C	280	LYS	1	0.885	0.926	37.198	0.082	0.082	0.000	0.000	0.000	0.000
277	C	281	ASP	-1	-0.839	-0.904	38.627	-0.086	-0.086	0.000	0.000	0.000	0.000
278	C	282	ILE	0	-0.008	0.011	34.801	0.002	0.002	0.000	0.000	0.000	0.000
279	C	283	LYS	1	0.857	0.923	39.497	0.081	0.081	0.000	0.000	0.000	0.000
280	C	284	GLU	-1	-0.843	-0.913	42.133	-0.120	-0.120	0.000	0.000	0.000	0.000
281	C	285	GLU	-1	-0.803	-0.868	44.129	-0.080	-0.080	0.000	0.000	0.000	0.000
282	C	286	PHE	0	0.006	-0.015	43.356	-0.004	-0.004	0.000	0.000	0.000	0.000
283	C	287	TYR	0	-0.015	-0.020	44.952	0.004	0.004	0.000	0.000	0.000	0.000
284	C	288	ASP	-1	-0.771	-0.866	46.820	-0.095	-0.095	0.000	0.000	0.000	0.000
285	C	289	VAL	0	0.008	-0.003	45.323	0.004	0.004	0.000	0.000	0.000	0.000
286	C	290	THR	0	0.006	-0.026	48.553	-0.002	-0.002	0.000	0.000	0.000	0.000
287	C	291	ASP	-1	-0.768	-0.834	50.103	-0.080	-0.080	0.000	0.000	0.000	0.000
288	C	292	ILE	0	-0.032	-0.003	47.253	0.001	0.001	0.000	0.000	0.000	0.000
289	C	293	PHE	0	-0.018	-0.035	42.993	-0.003	-0.003	0.000	0.000	0.000	0.000
290	C	294	GLU	-1	-0.914	-0.940	48.524	-0.076	-0.076	0.000	0.000	0.000	0.000
291	C	295	ASN	0	-0.085	-0.053	50.971	0.001	0.001	0.000	0.000	0.000	0.000
292	C	296	THR	0	-0.028	0.030	45.437	-0.002	-0.002	0.000	0.000	0.000	0.000
293	C	297	LYS	1	0.971	0.979	44.737	0.098	0.098	0.000	0.000	0.000	0.000
294	C	298	SER	0	-0.001	0.000	41.196	-0.005	-0.005	0.000	0.000	0.000	0.000
295	C	299	LYS	1	0.952	0.951	43.381	0.122	0.122	0.000	0.000	0.000	0.000
296	C	300	ILE	0	-0.019	-0.003	38.629	0.003	0.003	0.000	0.000	0.000	0.000
297	C	301	ILE	0	0.075	0.038	41.892	0.002	0.002	0.000	0.000	0.000	0.000
298	C	302	ALA	0	0.039	0.023	45.161	0.004	0.004	0.000	0.000	0.000	0.000
299	C	303	ARG	1	0.874	0.929	43.258	0.133	0.133	0.000	0.000	0.000	0.000
300	C	304	VAL	0	-0.015	0.013	45.087	0.003	0.003	0.000	0.000	0.000	0.000
301	C	305	ILE	0	0.051	0.038	48.345	0.003	0.003	0.000	0.000	0.000	0.000
302	C	306	LYS	1	0.925	0.959	51.080	0.091	0.091	0.000	0.000	0.000	0.000
303	C	307	LYS	1	0.898	0.953	49.465	0.109	0.109	0.000	0.000	0.000	0.000
304	C	308	GLY	0	0.020	0.023	53.322	0.000	0.000	0.000	0.000	0.000	0.000
305	C	309	GLY	0	-0.050	-0.018	49.841	0.000	0.000	0.000	0.000	0.000	0.000
306	C	310	LYS	1	0.833	0.884	48.970	0.090	0.090	0.000	0.000	0.000	0.000
307	C	311	VAL	0	-0.008	-0.019	44.100	-0.007	-0.007	0.000	0.000	0.000	0.000
308	C	312	LEU	0	-0.029	0.007	45.001	0.005	0.005	0.000	0.000	0.000	0.000
309	C	313	ALA	0	0.015	-0.003	42.223	-0.008	-0.008	0.000	0.000	0.000	0.000
310	C	314	ILE	0	-0.008	0.000	39.165	0.005	0.005	0.000	0.000	0.000	0.000
311	C	315	LYS	1	0.877	0.942	39.856	0.084	0.084	0.000	0.000	0.000	0.000
312	C	316	LEU	0	-0.024	-0.013	34.077	-0.002	-0.002	0.000	0.000	0.000	0.000
313	C	317	PRO	0	-0.002	-0.013	36.539	-0.002	-0.002	0.000	0.000	0.000	0.000
314	C	318	LYS	1	0.848	0.902	34.074	0.078	0.078	0.000	0.000	0.000	0.000
315	C	319	PHE	0	0.033	0.011	29.932	-0.008	-0.008	0.000	0.000	0.000	0.000
316	C	320	ARG	1	0.896	0.968	31.083	0.101	0.101	0.000	0.000	0.000	0.000
317	C	321	GLY	0	0.028	0.003	28.567	0.005	0.005	0.000	0.000	0.000	0.000
318	C	322	LEU	0	-0.096	-0.042	25.794	-0.016	-0.016	0.000	0.000	0.000	0.000
319	C	323	ILE	0	0.025	0.028	26.520	-0.023	-0.023	0.000	0.000	0.000	0.000
320	C	324	GLY	0	-0.003	-0.025	27.448	-0.021	-0.021	0.000	0.000	0.000	0.000
321	C	325	ARG	1	0.847	0.944	21.662	0.232	0.232	0.000	0.000	0.000	0.000
322	C	326	GLU	-1	-0.787	-0.880	18.523	-0.479	-0.479	0.000	0.000	0.000	0.000
323	C	327	ILE	0	-0.052	-0.039	19.041	0.007	0.007	0.000	0.000	0.000	0.000
324	C	328	GLN	0	0.038	-0.004	17.088	-0.005	-0.005	0.000	0.000	0.000	0.000
325	C	329	PRO	0	0.000	0.012	14.085	0.087	0.087	0.000	0.000	0.000	0.000
326	C	330	GLY	0	0.041	0.028	17.224	0.002	0.002	0.000	0.000	0.000	0.000
327	C	331	ARG	1	0.785	0.883	20.699	0.508	0.508	0.000	0.000	0.000	0.000
328	C	332	ARG	1	0.900	0.930	21.620	0.372	0.372	0.000	0.000	0.000	0.000
329	C	333	LEU	0	0.041	0.027	24.248	0.003	0.003	0.000	0.000	0.000	0.000
330	C	334	GLY	0	0.042	0.007	26.348	0.015	0.015	0.000	0.000	0.000	0.000
331	C	335	THR	0	-0.027	-0.013	25.718	0.006	0.006	0.000	0.000	0.000	0.000
332	C	336	GLU	-1	-0.722	-0.823	25.030	-0.385	-0.385	0.000	0.000	0.000	0.000
333	C	337	PHE	0	-0.015	-0.013	28.101	0.015	0.015	0.000	0.000	0.000	0.000
334	C	338	ALA	0	0.022	0.008	30.997	0.013	0.013	0.000	0.000	0.000	0.000
335	C	339	ASP	-1	-0.782	-0.887	27.699	-0.331	-0.331	0.000	0.000	0.000	0.000
336	C	340	ARG	1	0.715	0.835	31.128	0.230	0.230	0.000	0.000	0.000	0.000
337	C	341	ALA	0	0.005	-0.001	33.711	0.013	0.013	0.000	0.000	0.000	0.000
338	C	342	LYS	1	0.850	0.917	30.330	0.298	0.298	0.000	0.000	0.000	0.000
339	C	343	LYS	1	0.813	0.919	36.342	0.166	0.166	0.000	0.000	0.000	0.000
340	C	344	TYR	0	-0.026	-0.021	38.715	0.008	0.008	0.000	0.000	0.000	0.000
341	C	345	VAL	0	-0.028	-0.021	39.731	0.009	0.009	0.000	0.000	0.000	0.000
342	C	346	PRO	0	-0.023	-0.018	37.857	-0.008	-0.008	0.000	0.000	0.000	0.000
343	C	347	GLY	0	0.009	0.016	35.568	-0.012	-0.012	0.000	0.000	0.000	0.000
344	C	348	ILE	0	-0.047	-0.022	32.878	0.010	0.010	0.000	0.000	0.000	0.000
345	C	349	PHE	0	0.015	0.011	35.473	-0.003	-0.003	0.000	0.000	0.000	0.000
346	C	350	HIS	0	-0.012	-0.006	30.011	0.015	0.015	0.000	0.000	0.000	0.000
347	C	351	ILE	0	0.015	0.007	33.961	0.000	0.000	0.000	0.000	0.000	0.000
348	C	352	ASP	-1	-0.753	-0.855	29.683	-0.188	-0.188	0.000	0.000	0.000	0.000
349	C	353	GLU	-1	-0.841	-0.915	30.410	-0.227	-0.227	0.000	0.000	0.000	0.000
350	C	354	LEU	0	-0.058	-0.025	31.797	0.001	0.001	0.000	0.000	0.000	0.000
351	C	355	PRO	0	0.007	-0.002	35.297	0.003	0.003	0.000	0.000	0.000	0.000
352	C	356	ASN	0	0.033	0.038	32.301	0.001	0.001	0.000	0.000	0.000	0.000
353	C	357	TYR	0	-0.057	-0.045	32.015	0.008	0.008	0.000	0.000	0.000	0.000
354	C	358	GLY	0	-0.050	-0.023	37.863	0.005	0.005	0.000	0.000	0.000	0.000
355	C	359	ILE	0	-0.035	-0.012	38.964	0.007	0.007	0.000	0.000	0.000	0.000
356	C	360	SER	0	-0.024	-0.041	40.551	-0.003	-0.003	0.000	0.000	0.000	0.000
357	C	361	GLN	0	0.085	0.012	38.848	-0.003	-0.003	0.000	0.000	0.000	0.000
358	C	362	GLU	-1	-0.880	-0.929	42.630	-0.088	-0.088	0.000	0.000	0.000	0.000
359	C	363	GLU	-1	-0.771	-0.867	43.831	-0.107	-0.107	0.000	0.000	0.000	0.000
360	C	364	VAL	0	0.019	0.009	38.933	0.000	0.000	0.000	0.000	0.000	0.000
361	C	365	ASN	0	-0.043	-0.042	42.000	0.002	0.002	0.000	0.000	0.000	0.000
362	C	366	LYS	1	0.846	0.903	44.162	0.074	0.074	0.000	0.000	0.000	0.000
363	C	367	VAL	0	-0.020	-0.001	41.889	0.002	0.002	0.000	0.000	0.000	0.000
364	C	368	ILE	0	-0.004	-0.009	39.665	0.001	0.001	0.000	0.000	0.000	0.000
365	C	369	GLU	-1	-0.821	-0.881	43.354	-0.067	-0.067	0.000	0.000	0.000	0.000
366	C	370	ARG	1	0.761	0.831	47.108	0.083	0.083	0.000	0.000	0.000	0.000
367	C	371	LEU	0	-0.031	-0.014	42.668	0.001	0.001	0.000	0.000	0.000	0.000
368	C	372	ASN	0	-0.018	-0.009	44.647	0.000	0.000	0.000	0.000	0.000	0.000
369	C	373	LEU	0	-0.083	-0.031	39.025	0.000	0.000	0.000	0.000	0.000	0.000
370	C	374	SER	0	0.019	-0.007	39.317	0.006	0.006	0.000	0.000	0.000	0.000
371	C	375	GLU	-1	-0.934	-0.979	37.316	-0.080	-0.080	0.000	0.000	0.000	0.000
372	C	376	GLU	-1	-0.848	-0.937	34.211	-0.102	-0.102	0.000	0.000	0.000	0.000
373	C	377	ASP	-1	-0.834	-0.885	34.618	-0.109	-0.109	0.000	0.000	0.000	0.000
374	C	378	ALA	0	-0.012	-0.005	34.236	-0.002	-0.002	0.000	0.000	0.000	0.000
375	C	379	PHE	0	0.048	0.013	36.366	0.006	0.006	0.000	0.000	0.000	0.000
376	C	380	VAL	0	-0.027	-0.015	34.895	-0.011	-0.011	0.000	0.000	0.000	0.000
377	C	381	LEU	0	-0.006	0.001	37.626	0.009	0.009	0.000	0.000	0.000	0.000
378	C	382	VAL	0	0.005	-0.010	39.087	-0.011	-0.011	0.000	0.000	0.000	0.000
379	C	383	ALA	0	0.005	0.013	41.442	0.008	0.008	0.000	0.000	0.000	0.000
380	C	384	ALA	0	-0.013	-0.010	43.723	-0.005	-0.005	0.000	0.000	0.000	0.000
381	C	385	GLU	-1	-0.766	-0.872	45.998	-0.103	-0.103	0.000	0.000	0.000	0.000
382	C	386	GLU	-1	-0.768	-0.863	47.838	-0.093	-0.093	0.000	0.000	0.000	0.000
383	C	387	GLU	-1	-0.711	-0.850	48.078	-0.104	-0.104	0.000	0.000	0.000	0.000
384	C	388	LYS	1	0.870	0.936	45.199	0.110	0.110	0.000	0.000	0.000	0.000
385	C	389	ALA	0	0.008	-0.001	43.741	-0.007	-0.007	0.000	0.000	0.000	0.000
386	C	390	LYS	1	0.842	0.906	43.175	0.089	0.089	0.000	0.000	0.000	0.000
387	C	391	ASN	0	-0.034	-0.025	43.377	-0.004	-0.004	0.000	0.000	0.000	0.000
388	C	392	ALA	0	0.004	0.007	39.566	-0.006	-0.006	0.000	0.000	0.000	0.000
389	C	393	LEU	0	0.008	-0.001	38.796	-0.008	-0.008	0.000	0.000	0.000	0.000
390	C	394	ARG	1	0.834	0.904	39.453	0.111	0.111	0.000	0.000	0.000	0.000
391	C	395	GLU	-1	-0.744	-0.858	36.318	-0.182	-0.182	0.000	0.000	0.000	0.000
392	C	396	VAL	0	-0.011	0.004	34.713	-0.010	-0.010	0.000	0.000	0.000	0.000
393	C	397	ILE	0	0.006	0.006	34.926	-0.005	-0.005	0.000	0.000	0.000	0.000
394	C	398	LYS	1	0.801	0.906	35.407	0.178	0.178	0.000	0.000	0.000	0.000
395	C	399	ARG	1	0.887	0.941	25.433	0.294	0.294	0.000	0.000	0.000	0.000
396	C	400	ALA	0	-0.002	-0.006	31.100	-0.011	-0.011	0.000	0.000	0.000	0.000
397	C	401	ARG	1	0.739	0.841	32.464	0.127	0.127	0.000	0.000	0.000	0.000
398	C	402	GLU	-1	-0.665	-0.815	30.271	-0.215	-0.215	0.000	0.000	0.000	0.000
399	C	403	ALA	0	-0.035	-0.006	27.955	-0.011	-0.011	0.000	0.000	0.000	0.000
400	C	404	ILE	0	-0.018	-0.005	27.951	-0.003	-0.003	0.000	0.000	0.000	0.000
401	C	405	GLU	-1	-0.968	-0.984	29.694	-0.149	-0.149	0.000	0.000	0.000	0.000
402	C	406	GLY	0	-0.018	-0.049	26.105	0.004	0.004	0.000	0.000	0.000	0.000
403	C	407	VAL	0	-0.033	-0.004	22.106	-0.021	-0.021	0.000	0.000	0.000	0.000
404	C	408	PRO	0	-0.009	0.013	25.495	0.012	0.012	0.000	0.000	0.000	0.000
405	C	409	GLU	-1	-0.872	-0.948	27.156	-0.246	-0.246	0.000	0.000	0.000	0.000
406	C	410	GLU	-1	-0.820	-0.909	25.900	-0.332	-0.332	0.000	0.000	0.000	0.000
407	C	411	THR	0	-0.029	-0.012	27.410	-0.016	-0.016	0.000	0.000	0.000	0.000
408	C	412	ARG	1	0.736	0.809	23.388	0.438	0.438	0.000	0.000	0.000	0.000
409	C	413	ARG	1	0.839	0.919	26.359	0.381	0.381	0.000	0.000	0.000	0.000
410	C	414	ALA	0	0.073	0.045	22.365	-0.031	-0.031	0.000	0.000	0.000	0.000
411	C	415	LEU	0	-0.045	-0.030	21.881	0.059	0.059	0.000	0.000	0.000	0.000
412	C	416	PRO	0	0.002	-0.003	21.247	-0.050	-0.050	0.000	0.000	0.000	0.000
413	C	417	ASP	-1	-0.791	-0.894	19.281	-0.615	-0.615	0.000	0.000	0.000	0.000
414	C	418	GLY	0	0.042	0.017	16.804	-0.103	-0.103	0.000	0.000	0.000	0.000
415	C	419	ASN	0	-0.090	-0.044	17.363	-0.131	-0.131	0.000	0.000	0.000	0.000
416	C	420	THR	0	0.037	0.013	19.200	0.027	0.027	0.000	0.000	0.000	0.000
417	C	421	GLU	-1	-0.847	-0.890	22.142	-0.323	-0.323	0.000	0.000	0.000	0.000
418	C	422	TYR	0	0.022	0.002	25.793	0.011	0.011	0.000	0.000	0.000	0.000
419	C	423	MET	0	-0.076	-0.025	28.598	0.016	0.016	0.000	0.000	0.000	0.000
420	C	424	ARG	1	0.924	0.965	31.202	0.262	0.262	0.000	0.000	0.000	0.000
421	C	425	PRO	0	0.053	0.026	31.565	-0.016	-0.016	0.000	0.000	0.000	0.000
422	C	426	LEU	0	0.003	0.016	28.225	0.000	0.000	0.000	0.000	0.000	0.000
423	C	427	PRO	0	0.022	0.015	32.176	0.016	0.016	0.000	0.000	0.000	0.000
424	C	428	GLY	0	0.015	0.010	35.081	0.002	0.002	0.000	0.000	0.000	0.000
425	C	429	LYS	1	0.877	0.927	33.735	0.170	0.170	0.000	0.000	0.000	0.000
426	C	430	ALA	0	0.044	0.026	38.430	0.007	0.007	0.000	0.000	0.000	0.000
427	C	431	ARG	1	0.905	0.937	40.359	0.103	0.103	0.000	0.000	0.000	0.000
428	C	432	MET	0	0.011	0.006	39.215	-0.004	-0.004	0.000	0.000	0.000	0.000
429	C	433	TYR	0	-0.008	0.017	44.683	0.005	0.005	0.000	0.000	0.000	0.000
430	C	434	PRO	0	0.049	0.006	47.472	-0.003	-0.003	0.000	0.000	0.000	0.000
431	C	435	GLU	-1	-0.782	-0.878	47.699	-0.083	-0.083	0.000	0.000	0.000	0.000
432	C	436	THR	0	-0.031	-0.035	49.543	0.001	0.001	0.000	0.000	0.000	0.000
433	C	437	ASP	-1	-0.880	-0.926	52.670	-0.068	-0.068	0.000	0.000	0.000	0.000
434	C	438	ILE	0	-0.084	-0.030	48.401	0.000	0.000	0.000	0.000	0.000	0.000
435	C	439	PRO	0	-0.019	-0.012	51.181	0.000	0.000	0.000	0.000	0.000	0.000
436	C	440	PRO	0	0.013	0.014	49.044	-0.003	-0.003	0.000	0.000	0.000	0.000
437	C	441	LEU	0	0.005	0.009	45.618	0.003	0.003	0.000	0.000	0.000	0.000
438	C	442	ARG	1	0.814	0.886	46.518	0.046	0.046	0.000	0.000	0.000	0.000
439	C	443	ILE	0	-0.010	-0.003	41.901	0.000	0.000	0.000	0.000	0.000	0.000
440	C	444	PRO	0	-0.004	0.003	45.888	0.002	0.002	0.000	0.000	0.000	0.000
441	C	445	ASP	-1	-0.781	-0.888	44.981	-0.045	-0.045	0.000	0.000	0.000	0.000
442	C	446	ASP	-1	-0.909	-0.958	44.950	-0.042	-0.042	0.000	0.000	0.000	0.000
443	C	447	LEU	0	0.033	0.015	43.812	0.000	0.000	0.000	0.000	0.000	0.000
444	C	448	LYS	1	0.784	0.873	41.208	0.048	0.048	0.000	0.000	0.000	0.000
445	C	449	LYS	1	0.790	0.875	40.555	0.028	0.028	0.000	0.000	0.000	0.000
446	C	450	LYS	1	0.975	0.985	41.278	0.049	0.049	0.000	0.000	0.000	0.000
447	C	451	ILE	0	0.019	0.016	37.937	-0.001	-0.001	0.000	0.000	0.000	0.000
448	C	452	LYS	1	0.931	0.971	35.148	0.047	0.047	0.000	0.000	0.000	0.000
449	C	453	GLU	-1	-0.853	-0.913	36.703	-0.031	-0.031	0.000	0.000	0.000	0.000
450	C	454	ASN	0	-0.100	-0.048	38.662	0.004	0.004	0.000	0.000	0.000	0.000
451	C	455	LEU	0	-0.024	0.000	32.925	-0.006	-0.006	0.000	0.000	0.000	0.000
452	C	456	PRO	0	-0.007	0.002	32.823	0.004	0.004	0.000	0.000	0.000	0.000
453	C	457	GLU	-1	-0.805	-0.861	30.225	-0.078	-0.078	0.000	0.000	0.000	0.000
454	C	458	LEU	0	0.028	0.001	23.871	-0.009	-0.009	0.000	0.000	0.000	0.000
455	C	459	PRO	0	0.007	0.001	25.405	0.010	0.010	0.000	0.000	0.000	0.000
456	C	460	GLN	0	0.031	0.005	20.554	-0.014	-0.014	0.000	0.000	0.000	0.000
457	C	461	ALA	0	0.016	0.011	23.964	0.015	0.015	0.000	0.000	0.000	0.000
458	C	462	LYS	1	0.849	0.929	26.405	0.119	0.119	0.000	0.000	0.000	0.000
459	C	463	VAL	0	-0.011	0.002	23.456	0.013	0.013	0.000	0.000	0.000	0.000
460	C	464	GLU	-1	-0.907	-0.949	23.070	-0.023	-0.023	0.000	0.000	0.000	0.000
461	C	465	ARG	1	0.790	0.869	25.998	0.077	0.077	0.000	0.000	0.000	0.000
462	C	466	TYR	0	-0.033	-0.057	28.862	0.007	0.007	0.000	0.000	0.000	0.000
463	C	467	VAL	0	-0.004	0.005	25.156	0.008	0.008	0.000	0.000	0.000	0.000
464	C	468	LYS	1	0.826	0.900	24.978	0.011	0.011	0.000	0.000	0.000	0.000
465	C	469	GLU	-1	-0.920	-0.962	29.754	-0.015	-0.015	0.000	0.000	0.000	0.000
466	C	470	TYR	0	-0.004	-0.014	32.824	0.003	0.003	0.000	0.000	0.000	0.000
467	C	471	LYS	1	0.833	0.925	31.476	-0.013	-0.013	0.000	0.000	0.000	0.000
468	C	472	LEU	0	-0.038	0.008	29.681	0.003	0.003	0.000	0.000	0.000	0.000
469	C	473	ASP	-1	-0.758	-0.882	26.285	-0.062	-0.062	0.000	0.000	0.000	0.000
470	C	474	ARG	1	1.000	0.993	20.348	0.028	0.028	0.000	0.000	0.000	0.000
471	C	475	SER	0	-0.044	-0.024	24.086	-0.021	-0.021	0.000	0.000	0.000	0.000
472	C	476	LEU	0	-0.015	0.000	24.983	-0.015	-0.015	0.000	0.000	0.000	0.000
473	C	477	ALA	0	0.024	0.006	26.148	-0.008	-0.008	0.000	0.000	0.000	0.000
474	C	478	GLN	0	-0.023	-0.034	21.349	0.009	0.009	0.000	0.000	0.000	0.000
475	C	479	THR	0	-0.007	-0.016	24.677	-0.015	-0.015	0.000	0.000	0.000	0.000
476	C	480	LEU	0	-0.047	-0.022	26.874	-0.001	-0.001	0.000	0.000	0.000	0.000
477	C	481	VAL	0	-0.004	0.002	25.671	-0.002	-0.002	0.000	0.000	0.000	0.000
478	C	482	ASP	-1	-0.889	-0.934	22.761	-0.254	-0.254	0.000	0.000	0.000	0.000
479	C	483	ASP	-1	-0.849	-0.893	25.703	-0.210	-0.210	0.000	0.000	0.000	0.000
480	C	484	GLU	-1	-0.854	-0.901	28.852	-0.155	-0.155	0.000	0.000	0.000	0.000
481	C	485	ARG	1	0.802	0.888	30.229	0.158	0.158	0.000	0.000	0.000	0.000
482	C	486	ASP	-1	-0.849	-0.922	30.465	-0.122	-0.122	0.000	0.000	0.000	0.000
483	C	487	GLU	-1	-0.776	-0.859	32.562	-0.096	-0.096	0.000	0.000	0.000	0.000
484	C	488	LEU	0	0.007	-0.001	35.636	0.008	0.008	0.000	0.000	0.000	0.000
485	C	489	PHE	0	-0.054	-0.025	34.026	0.009	0.009	0.000	0.000	0.000	0.000
486	C	490	GLU	-1	-0.718	-0.836	34.245	-0.072	-0.072	0.000	0.000	0.000	0.000
487	C	491	GLU	-1	-0.947	-0.943	37.279	-0.065	-0.065	0.000	0.000	0.000	0.000
488	C	492	LEU	0	-0.061	-0.041	38.721	0.006	0.006	0.000	0.000	0.000	0.000
489	C	493	VAL	0	-0.017	-0.006	37.248	0.005	0.005	0.000	0.000	0.000	0.000
490	C	494	SER	0	-0.004	-0.017	40.372	0.006	0.006	0.000	0.000	0.000	0.000
491	C	495	MET	0	-0.092	-0.033	42.354	0.004	0.004	0.000	0.000	0.000	0.000
492	C	496	GLY	0	0.002	0.012	43.863	0.003	0.003	0.000	0.000	0.000	0.000
493	C	497	VAL	0	-0.045	-0.027	43.612	0.003	0.003	0.000	0.000	0.000	0.000
494	C	498	LYS	1	0.914	0.942	40.946	0.046	0.046	0.000	0.000	0.000	0.000
495	C	499	PRO	0	0.022	0.003	39.714	-0.004	-0.004	0.000	0.000	0.000	0.000
496	C	500	SER	0	0.089	0.051	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
497	C	501	LEU	0	0.038	0.032	32.924	-0.008	-0.008	0.000	0.000	0.000	0.000
498	C	502	ALA	0	-0.009	-0.001	35.729	-0.006	-0.006	0.000	0.000	0.000	0.000
499	C	503	ALA	0	0.034	0.016	37.558	-0.004	-0.004	0.000	0.000	0.000	0.000
500	C	504	SER	0	0.042	-0.001	32.475	-0.007	-0.007	0.000	0.000	0.000	0.000
501	C	505	ILE	0	0.015	0.008	33.620	-0.008	-0.008	0.000	0.000	0.000	0.000
502	C	506	LEU	0	-0.028	-0.014	35.000	-0.005	-0.005	0.000	0.000	0.000	0.000
503	C	507	VAL	0	-0.034	-0.021	34.034	-0.004	-0.004	0.000	0.000	0.000	0.000
504	C	508	VAL	0	0.031	0.007	30.281	-0.006	-0.006	0.000	0.000	0.000	0.000
505	C	509	VAL	0	-0.008	0.013	31.343	-0.008	-0.008	0.000	0.000	0.000	0.000
506	C	510	LEU	0	-0.030	-0.002	33.503	-0.003	-0.003	0.000	0.000	0.000	0.000
507	C	511	LYS	1	0.892	0.965	37.098	0.087	0.087	0.000	0.000	0.000	0.000
508	C	512	GLY	0	-0.014	-0.016	33.647	-0.011	-0.011	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(C:5:THR)