FMO DATABASE

FMODB ID: 1JG6Z

Calculation Name: 1EI5-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EI5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZBA9

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	519
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-10504003.52548
FMO2-HF: Nuclear repulsion	10300972.121576
FMO2-HF: Total energy	-203031.403904
FMO2-MP2: Total energy	-203617.242268

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:ACE )

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

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.
0.009	0.666	-0.005	-0.287	-0.365	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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].
3	A	4	PHE	0	0.034	0.028	3.860	1.005	1.662	-0.005	-0.287	-0.365
4	A	5	ASP	-1	-0.843	-0.925	6.633	-0.411	-0.411	0.000	0.000	0.000
5	A	6	THR	0	0.011	0.013	8.891	0.105	0.105	0.000	0.000	0.000
6	A	7	SER	0	-0.025	-0.013	12.179	0.092	0.092	0.000	0.000	0.000
7	A	8	ALA	0	0.031	0.005	14.212	0.035	0.035	0.000	0.000	0.000
8	A	9	LEU	0	0.014	0.008	13.764	0.020	0.020	0.000	0.000	0.000
9	A	10	GLU	-1	-0.900	-0.966	15.583	-0.284	-0.284	0.000	0.000	0.000
10	A	11	ALA	0	-0.073	-0.026	18.041	0.026	0.026	0.000	0.000	0.000
11	A	12	PHE	0	0.011	0.002	20.149	0.022	0.022	0.000	0.000	0.000
12	A	13	VAL	0	0.043	0.003	20.001	0.016	0.016	0.000	0.000	0.000
13	A	14	ARG	1	0.922	0.972	20.024	0.187	0.187	0.000	0.000	0.000
14	A	15	HIS	0	-0.065	-0.030	24.025	0.009	0.009	0.000	0.000	0.000
15	A	16	ILE	0	0.005	0.019	23.906	0.011	0.011	0.000	0.000	0.000
16	A	17	PRO	0	0.012	0.001	27.305	0.010	0.010	0.000	0.000	0.000
17	A	18	GLN	0	-0.017	-0.011	29.569	0.001	0.001	0.000	0.000	0.000
18	A	19	ASN	0	-0.033	-0.018	28.161	0.012	0.012	0.000	0.000	0.000
19	A	20	TYR	0	-0.113	-0.097	28.056	0.003	0.003	0.000	0.000	0.000
20	A	21	LYS	1	0.916	0.961	32.359	0.052	0.052	0.000	0.000	0.000
21	A	22	GLY	0	0.073	0.019	34.997	0.004	0.004	0.000	0.000	0.000
22	A	23	PRO	0	-0.065	-0.015	34.926	-0.004	-0.004	0.000	0.000	0.000
23	A	24	GLY	0	0.053	0.026	32.226	-0.003	-0.003	0.000	0.000	0.000
24	A	25	GLY	0	0.001	0.003	29.607	0.005	0.005	0.000	0.000	0.000
25	A	26	VAL	0	-0.013	0.003	25.564	-0.007	-0.007	0.000	0.000	0.000
26	A	27	VAL	0	-0.012	-0.016	21.584	0.010	0.010	0.000	0.000	0.000
27	A	28	ALA	0	0.016	0.005	19.270	-0.015	-0.015	0.000	0.000	0.000
28	A	29	VAL	0	-0.018	-0.011	14.508	0.022	0.022	0.000	0.000	0.000
29	A	30	VAL	0	-0.020	-0.004	14.723	-0.049	-0.049	0.000	0.000	0.000
30	A	31	LYS	1	0.887	0.935	8.979	0.231	0.231	0.000	0.000	0.000
31	A	32	ASP	-1	-0.918	-0.960	8.521	-0.303	-0.303	0.000	0.000	0.000
32	A	33	GLY	0	0.040	0.024	11.574	-0.008	-0.008	0.000	0.000	0.000
33	A	34	GLU	-1	-0.951	-0.962	9.722	-0.446	-0.446	0.000	0.000	0.000
34	A	35	VAL	0	0.002	0.003	12.716	0.009	0.009	0.000	0.000	0.000
35	A	36	VAL	0	-0.070	-0.038	9.808	-0.082	-0.082	0.000	0.000	0.000
36	A	37	LEU	0	-0.020	-0.007	12.701	-0.007	-0.007	0.000	0.000	0.000
37	A	38	GLN	0	0.016	0.011	16.039	0.014	0.014	0.000	0.000	0.000
38	A	39	HIS	0	-0.023	-0.005	19.383	-0.010	-0.010	0.000	0.000	0.000
39	A	40	ALA	0	0.052	0.022	22.402	0.012	0.012	0.000	0.000	0.000
40	A	41	TRP	0	-0.038	-0.017	25.528	-0.004	-0.004	0.000	0.000	0.000
41	A	42	GLY	0	0.024	0.005	28.749	0.005	0.005	0.000	0.000	0.000
42	A	43	PHE	0	-0.070	-0.030	32.518	-0.002	-0.002	0.000	0.000	0.000
43	A	44	ALA	0	0.076	0.034	34.809	0.001	0.001	0.000	0.000	0.000
44	A	45	ASP	-1	-0.819	-0.922	36.089	-0.050	-0.050	0.000	0.000	0.000
45	A	46	LEU	0	0.001	-0.005	38.321	-0.001	-0.001	0.000	0.000	0.000
46	A	47	ARG	1	0.884	0.952	40.962	0.044	0.044	0.000	0.000	0.000
47	A	48	THR	0	-0.019	-0.017	41.912	0.000	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.895	0.955	39.833	0.053	0.053	0.000	0.000	0.000
49	A	50	THR	0	0.056	0.033	36.492	-0.003	-0.003	0.000	0.000	0.000
50	A	51	PRO	0	-0.009	-0.023	32.912	0.000	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.003	0.026	29.823	0.001	0.001	0.000	0.000	0.000
52	A	53	THR	0	-0.011	-0.004	28.797	-0.008	-0.008	0.000	0.000	0.000
53	A	54	LEU	0	0.045	0.008	22.670	0.004	0.004	0.000	0.000	0.000
54	A	55	ASP	-1	-0.878	-0.931	26.481	-0.133	-0.133	0.000	0.000	0.000
55	A	56	THR	0	-0.029	-0.015	29.101	0.011	0.011	0.000	0.000	0.000
56	A	57	ARG	1	0.722	0.815	31.142	0.064	0.064	0.000	0.000	0.000
57	A	58	MET	0	-0.018	-0.014	30.439	0.004	0.004	0.000	0.000	0.000
58	A	59	PRO	0	0.070	0.043	33.834	-0.002	-0.002	0.000	0.000	0.000
59	A	60	ILE	0	-0.007	-0.021	30.672	-0.002	-0.002	0.000	0.000	0.000
60	A	61	CYS	0	-0.022	-0.009	33.459	0.003	0.003	0.000	0.000	0.000
61	A	62	SER	0	0.076	0.040	35.793	0.002	0.002	0.000	0.000	0.000
62	A	63	VAL	0	-0.023	0.005	29.240	0.002	0.002	0.000	0.000	0.000
63	A	64	SER	0	0.008	-0.012	32.198	-0.001	-0.001	0.000	0.000	0.000
64	A	65	LYS	1	0.805	0.908	34.641	0.041	0.041	0.000	0.000	0.000
65	A	66	GLN	0	0.047	0.029	28.353	-0.002	-0.002	0.000	0.000	0.000
66	A	67	PHE	0	-0.002	-0.002	28.493	0.002	0.002	0.000	0.000	0.000
67	A	68	THR	0	-0.054	0.009	33.421	0.003	0.003	0.000	0.000	0.000
68	A	69	CYS	0	0.031	0.022	34.767	0.003	0.003	0.000	0.000	0.000
69	A	70	ALA	0	0.013	0.006	31.981	0.002	0.002	0.000	0.000	0.000
70	A	71	VAL	0	0.005	0.000	33.851	0.002	0.002	0.000	0.000	0.000
71	A	72	LEU	0	0.013	0.017	36.792	0.002	0.002	0.000	0.000	0.000
72	A	73	LEU	0	-0.041	-0.026	33.743	0.002	0.002	0.000	0.000	0.000
73	A	74	ASP	-1	-0.888	-0.919	34.459	-0.033	-0.033	0.000	0.000	0.000
74	A	75	ALA	0	-0.020	-0.011	36.346	0.001	0.001	0.000	0.000	0.000
75	A	76	VAL	0	-0.063	-0.017	39.836	0.001	0.001	0.000	0.000	0.000
76	A	77	GLY	0	0.015	0.000	39.824	0.002	0.002	0.000	0.000	0.000
77	A	78	GLU	-1	-0.886	-0.958	38.193	-0.015	-0.015	0.000	0.000	0.000
78	A	79	PRO	0	0.033	-0.005	39.825	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.761	-0.844	42.818	-0.012	-0.012	0.000	0.000	0.000
80	A	81	LEU	0	-0.077	-0.033	43.754	0.001	0.001	0.000	0.000	0.000
81	A	82	LEU	0	-0.035	-0.015	44.230	-0.001	-0.001	0.000	0.000	0.000
82	A	83	ASP	-1	-0.801	-0.907	47.806	-0.013	-0.013	0.000	0.000	0.000
83	A	84	ASP	-1	-0.887	-0.932	49.862	-0.010	-0.010	0.000	0.000	0.000
84	A	85	ALA	0	-0.048	-0.032	50.321	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.010	-0.011	48.378	-0.001	-0.001	0.000	0.000	0.000
86	A	87	GLU	-1	-0.960	-0.975	51.488	-0.010	-0.010	0.000	0.000	0.000
87	A	88	ALA	0	-0.029	-0.011	54.938	0.000	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.087	-0.062	50.695	0.000	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.005	0.012	51.354	0.000	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.855	-0.935	55.378	-0.013	-0.013	0.000	0.000	0.000
91	A	92	LYS	1	0.842	0.912	58.976	0.014	0.014	0.000	0.000	0.000
92	A	93	PHE	0	-0.035	-0.015	53.634	0.000	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.968	-0.985	58.494	-0.010	-0.010	0.000	0.000	0.000
94	A	95	ASP	-1	-0.866	-0.926	56.495	-0.010	-0.010	0.000	0.000	0.000
95	A	96	GLU	-1	-0.989	-0.997	53.012	-0.008	-0.008	0.000	0.000	0.000
96	A	97	ARG	1	0.855	0.928	52.632	0.011	0.011	0.000	0.000	0.000
97	A	98	PRO	0	-0.031	-0.008	47.754	0.001	0.001	0.000	0.000	0.000
98	A	99	ALA	0	0.069	0.042	46.216	0.000	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.022	-0.014	43.426	-0.001	-0.001	0.000	0.000	0.000
100	A	101	ARG	1	0.789	0.862	38.610	0.010	0.010	0.000	0.000	0.000
101	A	102	ASP	-1	-0.842	-0.919	41.529	-0.014	-0.014	0.000	0.000	0.000
102	A	103	LEU	0	-0.056	-0.029	42.894	-0.001	-0.001	0.000	0.000	0.000
103	A	104	CYS	0	-0.042	-0.004	38.279	-0.002	-0.002	0.000	0.000	0.000
104	A	105	ASN	0	0.030	0.002	37.679	-0.004	-0.004	0.000	0.000	0.000
105	A	106	ASN	0	-0.050	-0.014	38.197	0.001	0.001	0.000	0.000	0.000
106	A	107	GLN	0	0.033	-0.005	39.675	0.002	0.002	0.000	0.000	0.000
107	A	108	SER	0	0.003	-0.008	43.584	0.002	0.002	0.000	0.000	0.000
108	A	109	GLY	0	0.084	0.053	46.466	0.001	0.001	0.000	0.000	0.000
109	A	110	LEU	0	-0.003	-0.003	48.012	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.850	0.930	48.220	0.014	0.014	0.000	0.000	0.000
111	A	112	ASP	-1	-0.772	-0.901	45.280	-0.029	-0.029	0.000	0.000	0.000
112	A	113	TYR	0	-0.028	-0.056	45.191	0.001	0.001	0.000	0.000	0.000
113	A	114	TRP	0	0.043	0.026	44.254	0.001	0.001	0.000	0.000	0.000
114	A	115	ALA	0	-0.015	-0.002	48.236	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.009	-0.010	49.816	0.001	0.001	0.000	0.000	0.000
116	A	117	SER	0	-0.049	-0.034	50.825	0.001	0.001	0.000	0.000	0.000
117	A	118	VAL	0	0.002	-0.005	51.334	0.000	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.015	0.001	54.097	0.001	0.001	0.000	0.000	0.000
119	A	120	CYS	0	-0.048	-0.020	56.392	0.001	0.001	0.000	0.000	0.000
120	A	121	GLY	0	0.015	0.007	57.745	0.000	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.056	-0.022	53.695	0.000	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.840	-0.910	54.644	-0.027	-0.027	0.000	0.000	0.000
123	A	124	PRO	0	-0.005	-0.018	50.725	-0.001	-0.001	0.000	0.000	0.000
124	A	125	GLU	-1	-0.905	-0.932	49.747	-0.035	-0.035	0.000	0.000	0.000
125	A	126	GLY	0	0.004	0.004	51.318	0.000	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.015	-0.012	51.350	-0.001	-0.001	0.000	0.000	0.000
127	A	128	PHE	0	-0.004	0.002	49.646	0.001	0.001	0.000	0.000	0.000
128	A	129	LEU	0	0.018	0.001	50.642	-0.001	-0.001	0.000	0.000	0.000
129	A	130	PRO	0	0.056	0.014	49.806	0.001	0.001	0.000	0.000	0.000
130	A	131	ALA	0	0.028	0.008	51.709	0.001	0.001	0.000	0.000	0.000
131	A	132	GLN	0	0.023	0.018	54.173	0.000	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.040	0.015	49.980	0.001	0.001	0.000	0.000	0.000
133	A	134	GLN	0	-0.021	-0.008	51.526	0.002	0.002	0.000	0.000	0.000
134	A	135	SER	0	-0.024	-0.001	53.786	0.001	0.001	0.000	0.000	0.000
135	A	136	LEU	0	-0.029	0.000	52.524	0.001	0.001	0.000	0.000	0.000
136	A	137	LEU	0	0.021	-0.008	48.933	0.001	0.001	0.000	0.000	0.000
137	A	138	ARG	1	0.877	0.934	53.121	0.017	0.017	0.000	0.000	0.000
138	A	139	ARG	1	0.771	0.894	55.947	0.018	0.018	0.000	0.000	0.000
139	A	140	LEU	0	-0.048	-0.021	52.025	0.001	0.001	0.000	0.000	0.000
140	A	141	LYS	1	0.863	0.943	56.355	0.013	0.013	0.000	0.000	0.000
141	A	142	THR	0	0.047	0.030	56.741	0.000	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.048	-0.010	51.785	-0.001	-0.001	0.000	0.000	0.000
143	A	144	HIS	0	-0.023	-0.022	47.763	0.001	0.001	0.000	0.000	0.000
144	A	145	PHE	0	-0.066	-0.050	45.664	0.000	0.000	0.000	0.000	0.000
145	A	146	GLU	-1	-0.886	-0.926	51.310	-0.007	-0.007	0.000	0.000	0.000
146	A	147	PRO	0	0.110	0.080	48.278	0.000	0.000	0.000	0.000	0.000
147	A	148	GLY	0	0.092	0.046	44.958	0.001	0.001	0.000	0.000	0.000
148	A	149	SER	0	-0.117	-0.074	45.369	0.001	0.001	0.000	0.000	0.000
149	A	150	HIS	1	0.887	0.938	44.632	0.011	0.011	0.000	0.000	0.000
150	A	151	TYR	0	0.043	0.032	38.112	-0.001	-0.001	0.000	0.000	0.000
151	A	152	SER	0	-0.036	-0.035	42.476	0.001	0.001	0.000	0.000	0.000
152	A	153	TYR	0	-0.044	0.002	37.083	-0.001	-0.001	0.000	0.000	0.000
153	A	154	CYS	0	-0.012	0.005	41.645	0.000	0.000	0.000	0.000	0.000
154	A	155	ASN	0	0.000	-0.009	41.316	-0.003	-0.003	0.000	0.000	0.000
155	A	156	GLY	0	0.045	0.001	43.227	-0.001	-0.001	0.000	0.000	0.000
156	A	157	ASN	0	0.056	0.046	42.473	0.002	0.002	0.000	0.000	0.000
157	A	158	PHE	0	0.021	-0.001	37.939	0.000	0.000	0.000	0.000	0.000
158	A	159	ARG	1	0.850	0.947	42.212	0.028	0.028	0.000	0.000	0.000
159	A	160	ILE	0	0.034	0.007	44.899	0.000	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.022	-0.005	40.312	0.000	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.008	0.000	43.161	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.771	-0.857	43.993	-0.025	-0.025	0.000	0.000	0.000
163	A	164	LEU	0	-0.028	-0.016	46.435	0.001	0.001	0.000	0.000	0.000
164	A	165	ILE	0	-0.007	0.001	40.634	0.001	0.001	0.000	0.000	0.000
165	A	166	GLU	-1	-0.829	-0.907	44.927	-0.030	-0.030	0.000	0.000	0.000
166	A	167	ALA	0	-0.027	-0.014	46.764	0.001	0.001	0.000	0.000	0.000
167	A	168	HIS	0	-0.028	-0.010	45.820	0.001	0.001	0.000	0.000	0.000
168	A	169	THR	0	-0.046	-0.012	44.404	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	-0.018	0.003	46.864	0.000	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.738	0.838	40.925	0.031	0.031	0.000	0.000	0.000
171	A	172	THR	0	0.038	0.034	43.848	0.001	0.001	0.000	0.000	0.000
172	A	173	LEU	0	0.033	-0.010	39.404	-0.001	-0.001	0.000	0.000	0.000
173	A	174	VAL	0	0.003	-0.014	40.028	-0.002	-0.002	0.000	0.000	0.000
174	A	175	ASP	-1	-0.908	-0.963	39.462	-0.039	-0.039	0.000	0.000	0.000
175	A	176	ILE	0	-0.026	-0.008	38.236	-0.002	-0.002	0.000	0.000	0.000
176	A	177	LEU	0	0.008	0.012	34.857	-0.002	-0.002	0.000	0.000	0.000
177	A	178	SER	0	-0.020	0.001	34.682	-0.005	-0.005	0.000	0.000	0.000
178	A	179	GLU	-1	-0.827	-0.900	34.681	-0.038	-0.038	0.000	0.000	0.000
179	A	180	ARG	1	0.791	0.862	33.508	0.037	0.037	0.000	0.000	0.000
180	A	181	ILE	0	-0.028	-0.003	30.333	-0.001	-0.001	0.000	0.000	0.000
181	A	182	PHE	0	0.007	-0.022	30.083	-0.005	-0.005	0.000	0.000	0.000
182	A	183	ALA	0	0.005	0.015	29.744	-0.006	-0.006	0.000	0.000	0.000
183	A	184	PRO	0	-0.044	-0.026	29.094	-0.006	-0.006	0.000	0.000	0.000
184	A	185	ALA	0	-0.006	0.008	25.780	-0.005	-0.005	0.000	0.000	0.000
185	A	186	GLY	0	0.007	0.008	25.023	-0.012	-0.012	0.000	0.000	0.000
186	A	187	MET	0	-0.103	-0.030	26.253	-0.008	-0.008	0.000	0.000	0.000
187	A	188	LYS	1	0.920	0.954	26.357	0.129	0.129	0.000	0.000	0.000
188	A	189	ARG	1	0.847	0.895	30.106	0.094	0.094	0.000	0.000	0.000
189	A	190	ALA	0	0.008	0.031	30.688	0.003	0.003	0.000	0.000	0.000
190	A	191	GLU	-1	-0.848	-0.928	32.598	-0.053	-0.053	0.000	0.000	0.000
191	A	192	LEU	0	-0.024	0.000	36.285	-0.001	-0.001	0.000	0.000	0.000
192	A	193	ILE	0	0.003	0.000	38.749	0.002	0.002	0.000	0.000	0.000
193	A	194	SER	0	-0.015	-0.009	41.146	0.000	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.852	-0.927	43.577	-0.035	-0.035	0.000	0.000	0.000
195	A	196	THR	0	-0.028	-0.011	43.174	-0.003	-0.003	0.000	0.000	0.000
196	A	197	ALA	0	0.006	-0.002	44.277	-0.001	-0.001	0.000	0.000	0.000
197	A	198	LEU	0	-0.080	-0.038	45.034	0.000	0.000	0.000	0.000	0.000
198	A	199	PHE	0	-0.064	-0.016	36.563	-0.002	-0.002	0.000	0.000	0.000
199	A	200	ASP	-1	-0.889	-0.944	42.096	-0.051	-0.051	0.000	0.000	0.000
200	A	201	GLU	-1	-0.853	-0.892	36.651	-0.070	-0.070	0.000	0.000	0.000
201	A	202	CYS	0	-0.087	-0.028	34.493	-0.005	-0.005	0.000	0.000	0.000
202	A	203	THR	0	-0.044	-0.016	37.864	0.004	0.004	0.000	0.000	0.000
203	A	204	GLY	0	0.098	0.056	38.539	-0.004	-0.004	0.000	0.000	0.000
204	A	205	TYR	0	-0.050	-0.027	38.927	0.004	0.004	0.000	0.000	0.000
205	A	206	GLU	-1	-0.721	-0.843	40.490	-0.040	-0.040	0.000	0.000	0.000
206	A	207	GLY	0	-0.038	-0.019	42.974	0.000	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.809	-0.907	40.577	-0.043	-0.043	0.000	0.000	0.000
208	A	209	THR	0	-0.045	-0.036	39.438	0.000	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.068	-0.021	41.511	0.001	0.001	0.000	0.000	0.000
210	A	211	ARG	1	0.919	0.964	44.854	0.035	0.035	0.000	0.000	0.000
211	A	212	GLY	0	-0.013	-0.005	44.740	0.001	0.001	0.000	0.000	0.000
212	A	213	PHE	0	-0.021	-0.010	38.830	0.000	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.031	-0.029	43.699	0.001	0.001	0.000	0.000	0.000
214	A	215	PRO	0	0.007	0.008	43.840	-0.001	-0.001	0.000	0.000	0.000
215	A	216	ALA	0	0.013	0.016	43.137	0.002	0.002	0.000	0.000	0.000
216	A	217	THR	0	-0.038	-0.011	45.026	-0.001	-0.001	0.000	0.000	0.000
217	A	218	ASN	0	0.030	0.003	43.048	0.003	0.003	0.000	0.000	0.000
218	A	219	ARG	1	0.938	0.946	46.525	0.032	0.032	0.000	0.000	0.000
219	A	220	ILE	0	0.014	0.022	44.163	0.002	0.002	0.000	0.000	0.000
220	A	221	GLN	0	0.012	0.003	46.427	-0.001	-0.001	0.000	0.000	0.000
221	A	222	TRP	0	-0.042	-0.025	40.154	0.001	0.001	0.000	0.000	0.000
222	A	223	MET	0	0.035	0.002	41.812	-0.002	-0.002	0.000	0.000	0.000
223	A	224	GLY	0	0.003	0.004	40.536	0.002	0.002	0.000	0.000	0.000
224	A	225	ASP	-1	-0.767	-0.894	39.239	-0.036	-0.036	0.000	0.000	0.000
225	A	226	ALA	0	-0.006	-0.006	37.923	-0.003	-0.003	0.000	0.000	0.000
226	A	227	GLY	0	0.048	0.010	38.640	0.002	0.002	0.000	0.000	0.000
227	A	228	ILE	0	-0.010	0.007	33.037	-0.001	-0.001	0.000	0.000	0.000
228	A	229	CYS	0	-0.026	0.006	34.854	-0.001	-0.001	0.000	0.000	0.000
229	A	230	ALA	0	0.042	0.017	29.922	-0.001	-0.001	0.000	0.000	0.000
230	A	231	SER	0	-0.041	-0.004	28.361	-0.004	-0.004	0.000	0.000	0.000
231	A	232	LEU	0	0.055	0.005	22.404	0.000	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.021	-0.032	23.182	-0.022	-0.022	0.000	0.000	0.000
233	A	234	ASP	-1	-0.792	-0.883	24.143	-0.103	-0.103	0.000	0.000	0.000
234	A	235	MET	0	0.008	0.002	25.288	0.003	0.003	0.000	0.000	0.000
235	A	236	ILE	0	-0.018	-0.013	19.063	-0.003	-0.003	0.000	0.000	0.000
236	A	237	ALA	0	0.022	0.024	20.824	-0.006	-0.006	0.000	0.000	0.000
237	A	238	TRP	0	0.031	0.002	22.642	0.007	0.007	0.000	0.000	0.000
238	A	239	GLU	-1	-0.755	-0.828	19.335	-0.111	-0.111	0.000	0.000	0.000
239	A	240	GLN	0	-0.063	-0.045	16.176	0.024	0.024	0.000	0.000	0.000
240	A	241	PHE	0	0.015	0.016	19.136	0.010	0.010	0.000	0.000	0.000
241	A	242	ILE	0	-0.005	0.010	20.663	0.013	0.013	0.000	0.000	0.000
242	A	243	ASP	-1	-0.797	-0.866	15.099	-0.133	-0.133	0.000	0.000	0.000
243	A	244	ALA	0	-0.034	-0.014	18.197	0.016	0.016	0.000	0.000	0.000
244	A	245	THR	0	-0.062	-0.036	19.380	0.017	0.017	0.000	0.000	0.000
245	A	246	ARG	1	0.906	0.950	15.153	0.051	0.051	0.000	0.000	0.000
246	A	247	ASP	-1	-0.940	-0.972	19.008	0.018	0.018	0.000	0.000	0.000
247	A	248	ASP	-1	-0.907	-0.945	22.007	-0.010	-0.010	0.000	0.000	0.000
248	A	249	GLU	-1	-0.876	-0.919	25.511	-0.002	-0.002	0.000	0.000	0.000
249	A	250	SER	0	-0.092	-0.046	27.974	0.000	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.045	0.021	27.252	-0.003	-0.003	0.000	0.000	0.000
251	A	252	LEU	0	-0.009	-0.019	28.341	0.001	0.001	0.000	0.000	0.000
252	A	253	TYR	0	0.061	0.000	24.392	-0.001	-0.001	0.000	0.000	0.000
253	A	254	ARG	1	0.876	0.937	22.878	0.007	0.007	0.000	0.000	0.000
254	A	255	ARG	1	0.900	0.959	27.192	0.023	0.023	0.000	0.000	0.000
255	A	256	LEU	0	-0.039	-0.002	29.616	0.001	0.001	0.000	0.000	0.000
256	A	257	SER	0	-0.045	-0.032	26.888	0.002	0.002	0.000	0.000	0.000
257	A	258	GLY	0	0.056	0.034	28.448	0.002	0.002	0.000	0.000	0.000
258	A	259	PRO	0	-0.045	-0.034	30.033	-0.003	-0.003	0.000	0.000	0.000
259	A	260	GLN	0	0.030	0.008	32.395	0.002	0.002	0.000	0.000	0.000
260	A	261	THR	0	-0.042	0.003	35.957	0.001	0.001	0.000	0.000	0.000
261	A	262	PHE	0	0.011	0.010	38.985	-0.002	-0.002	0.000	0.000	0.000
262	A	263	LYS	1	0.891	0.905	42.393	0.009	0.009	0.000	0.000	0.000
263	A	264	ASP	-1	-0.881	-0.937	44.415	-0.003	-0.003	0.000	0.000	0.000
264	A	265	GLY	0	-0.010	-0.003	41.929	0.001	0.001	0.000	0.000	0.000
265	A	266	VAL	0	-0.047	-0.006	40.368	0.001	0.001	0.000	0.000	0.000
266	A	267	ALA	0	-0.013	-0.005	35.223	-0.001	-0.001	0.000	0.000	0.000
267	A	268	ALA	0	-0.003	0.002	36.712	-0.001	-0.001	0.000	0.000	0.000
268	A	269	PRO	0	-0.022	-0.011	34.074	0.000	0.000	0.000	0.000	0.000
269	A	270	TYR	0	-0.059	-0.058	33.741	-0.004	-0.004	0.000	0.000	0.000
270	A	271	GLY	0	0.015	0.002	33.794	0.004	0.004	0.000	0.000	0.000
271	A	272	PHE	0	0.007	0.014	33.362	-0.003	-0.003	0.000	0.000	0.000
272	A	273	GLY	0	0.051	0.020	33.651	-0.003	-0.003	0.000	0.000	0.000
273	A	274	LEU	0	-0.094	-0.035	28.262	-0.006	-0.006	0.000	0.000	0.000
274	A	275	ASN	0	-0.017	-0.019	30.406	0.001	0.001	0.000	0.000	0.000
275	A	276	LEU	0	-0.037	-0.027	29.155	-0.004	-0.004	0.000	0.000	0.000
276	A	277	HIS	0	-0.022	-0.014	27.584	0.004	0.004	0.000	0.000	0.000
277	A	278	GLU	-1	-0.907	-0.955	25.658	-0.001	-0.001	0.000	0.000	0.000
278	A	279	THR	0	-0.056	-0.056	22.189	0.000	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.013	0.010	23.024	0.001	0.001	0.000	0.000	0.000
280	A	281	GLY	0	-0.004	0.005	22.849	0.007	0.007	0.000	0.000	0.000
281	A	282	LYS	1	0.832	0.903	16.674	-0.026	-0.026	0.000	0.000	0.000
282	A	283	ARG	1	0.934	0.956	22.264	0.010	0.010	0.000	0.000	0.000
283	A	284	LEU	0	-0.030	-0.022	21.633	-0.007	-0.007	0.000	0.000	0.000
284	A	285	THR	0	0.007	0.029	24.169	0.004	0.004	0.000	0.000	0.000
285	A	286	GLY	0	0.015	-0.006	24.951	-0.010	-0.010	0.000	0.000	0.000
286	A	287	HIS	0	-0.005	0.009	27.192	0.010	0.010	0.000	0.000	0.000
287	A	288	GLY	0	0.073	0.049	29.407	-0.008	-0.008	0.000	0.000	0.000
288	A	289	GLY	0	-0.032	-0.015	31.708	0.004	0.004	0.000	0.000	0.000
289	A	290	ALA	0	-0.037	-0.023	34.498	-0.003	-0.003	0.000	0.000	0.000
290	A	291	LEU	0	0.072	0.033	37.339	0.002	0.002	0.000	0.000	0.000
291	A	292	ARG	1	0.803	0.905	39.979	0.035	0.035	0.000	0.000	0.000
292	A	293	GLY	0	0.000	-0.005	40.393	-0.001	-0.001	0.000	0.000	0.000
293	A	294	TRP	0	0.025	-0.004	35.385	-0.006	-0.006	0.000	0.000	0.000
294	A	295	ARG	1	0.898	0.954	33.415	0.056	0.056	0.000	0.000	0.000
295	A	296	CYS	0	-0.060	-0.004	29.724	-0.006	-0.006	0.000	0.000	0.000
296	A	297	GLN	0	0.037	0.038	26.803	0.011	0.011	0.000	0.000	0.000
297	A	298	ARG	1	0.778	0.865	23.047	0.079	0.079	0.000	0.000	0.000
298	A	299	TRP	0	-0.037	-0.035	22.825	0.013	0.013	0.000	0.000	0.000
299	A	300	HIS	0	0.027	0.017	18.405	-0.003	-0.003	0.000	0.000	0.000
300	A	301	CYS	0	-0.011	-0.004	17.967	0.021	0.021	0.000	0.000	0.000
301	A	302	ALA	0	0.044	0.018	17.821	-0.009	-0.009	0.000	0.000	0.000
302	A	303	ASP	-1	-0.916	-0.958	17.576	0.012	0.012	0.000	0.000	0.000
303	A	304	GLU	-1	-0.890	-0.931	13.135	0.044	0.044	0.000	0.000	0.000
304	A	305	ARG	1	0.780	0.877	11.393	0.075	0.075	0.000	0.000	0.000
305	A	306	LEU	0	0.019	0.006	13.498	-0.056	-0.056	0.000	0.000	0.000
306	A	307	SER	0	-0.019	-0.033	15.602	0.034	0.034	0.000	0.000	0.000
307	A	308	THR	0	-0.074	-0.019	17.738	-0.041	-0.041	0.000	0.000	0.000
308	A	309	ILE	0	0.060	0.023	20.259	0.019	0.019	0.000	0.000	0.000
309	A	310	ALA	0	-0.001	0.002	23.201	-0.012	-0.012	0.000	0.000	0.000
310	A	311	MET	0	-0.025	-0.015	25.930	0.007	0.007	0.000	0.000	0.000
311	A	312	PHE	0	-0.020	-0.017	28.276	-0.006	-0.006	0.000	0.000	0.000
312	A	313	ASN	0	0.027	0.015	31.990	0.001	0.001	0.000	0.000	0.000
313	A	314	PHE	0	0.016	-0.009	32.748	0.005	0.005	0.000	0.000	0.000
314	A	315	GLU	-1	-0.851	-0.927	35.881	-0.047	-0.047	0.000	0.000	0.000
315	A	316	GLY	0	0.018	0.018	34.610	0.002	0.002	0.000	0.000	0.000
316	A	317	GLY	0	0.030	0.003	32.340	0.000	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.012	0.016	29.272	-0.004	-0.004	0.000	0.000	0.000
318	A	319	SER	0	0.046	-0.013	28.073	-0.005	-0.005	0.000	0.000	0.000
319	A	320	GLU	-1	-0.888	-0.900	27.876	-0.062	-0.062	0.000	0.000	0.000
320	A	321	VAL	0	0.001	-0.001	24.758	-0.004	-0.004	0.000	0.000	0.000
321	A	322	ALA	0	0.011	0.005	23.513	-0.009	-0.009	0.000	0.000	0.000
322	A	323	PHE	0	0.015	-0.002	22.780	-0.006	-0.006	0.000	0.000	0.000
323	A	324	LYS	1	0.936	0.962	23.085	0.066	0.066	0.000	0.000	0.000
324	A	325	LEU	0	0.010	0.011	19.324	-0.004	-0.004	0.000	0.000	0.000
325	A	326	MET	0	-0.010	0.013	18.525	-0.016	-0.016	0.000	0.000	0.000
326	A	327	ASN	0	0.050	0.045	18.480	0.004	0.004	0.000	0.000	0.000
327	A	328	ILE	0	-0.036	-0.011	16.758	0.009	0.009	0.000	0.000	0.000
328	A	329	ALA	0	-0.037	-0.016	14.221	-0.004	-0.004	0.000	0.000	0.000
329	A	330	LEU	0	-0.025	-0.012	14.066	0.004	0.004	0.000	0.000	0.000
330	A	331	GLY	0	-0.015	0.007	16.394	0.026	0.026	0.000	0.000	0.000
331	A	332	VAL	0	-0.054	-0.024	17.448	0.020	0.020	0.000	0.000	0.000
332	A	333	SER	0	-0.019	-0.008	20.977	-0.011	-0.011	0.000	0.000	0.000
333	A	334	SER	0	-0.031	-0.032	23.633	0.003	0.003	0.000	0.000	0.000
334	A	335	SER	0	-0.051	-0.045	26.669	0.000	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.866	-0.929	29.679	-0.017	-0.017	0.000	0.000	0.000
336	A	337	VAL	0	0.005	0.026	33.163	0.003	0.003	0.000	0.000	0.000
337	A	338	SER	0	-0.031	-0.013	36.449	-0.001	-0.001	0.000	0.000	0.000
338	A	339	ARG	1	0.806	0.917	37.242	0.017	0.017	0.000	0.000	0.000
339	A	340	VAL	0	-0.032	-0.018	42.437	0.001	0.001	0.000	0.000	0.000
340	A	341	GLU	-1	-0.913	-0.962	46.212	-0.012	-0.012	0.000	0.000	0.000
341	A	342	ALA	0	-0.015	-0.005	48.389	0.001	0.001	0.000	0.000	0.000
342	A	343	ASP	-1	-0.861	-0.929	50.012	-0.007	-0.007	0.000	0.000	0.000
343	A	344	SER	0	0.027	0.010	53.474	-0.001	-0.001	0.000	0.000	0.000
344	A	345	ALA	0	-0.039	-0.023	55.817	0.000	0.000	0.000	0.000	0.000
345	A	346	TRP	0	0.008	-0.020	48.828	0.000	0.000	0.000	0.000	0.000
346	A	347	PHE	0	-0.002	0.000	50.415	-0.001	-0.001	0.000	0.000	0.000
347	A	348	GLY	0	0.014	0.024	54.291	0.001	0.001	0.000	0.000	0.000
348	A	349	SER	0	0.004	-0.003	54.290	-0.001	-0.001	0.000	0.000	0.000
349	A	350	TRP	0	-0.009	0.002	53.547	0.001	0.001	0.000	0.000	0.000
350	A	351	LEU	0	0.040	0.013	54.803	-0.001	-0.001	0.000	0.000	0.000
351	A	352	ASP	-1	-0.804	-0.919	53.828	-0.009	-0.009	0.000	0.000	0.000
352	A	353	ASP	-1	-0.896	-0.959	55.932	-0.008	-0.008	0.000	0.000	0.000
353	A	354	GLU	-1	-1.016	-0.988	54.833	-0.008	-0.008	0.000	0.000	0.000
354	A	355	THR	0	-0.022	-0.011	52.303	-0.001	-0.001	0.000	0.000	0.000
355	A	356	GLY	0	0.007	0.008	55.127	-0.001	-0.001	0.000	0.000	0.000
356	A	357	LEU	0	-0.077	-0.031	49.645	-0.001	-0.001	0.000	0.000	0.000
357	A	358	VAL	0	0.019	-0.011	52.702	0.001	0.001	0.000	0.000	0.000
358	A	359	LEU	0	-0.022	-0.001	48.124	-0.001	-0.001	0.000	0.000	0.000
359	A	360	SER	0	-0.030	-0.030	50.564	0.001	0.001	0.000	0.000	0.000
360	A	361	LEU	0	-0.051	-0.026	48.189	-0.001	-0.001	0.000	0.000	0.000
361	A	362	GLU	-1	-0.879	-0.945	49.136	-0.020	-0.020	0.000	0.000	0.000
362	A	363	ASP	-1	-0.818	-0.903	48.762	-0.016	-0.016	0.000	0.000	0.000
363	A	364	ALA	0	-0.028	-0.026	44.615	-0.001	-0.001	0.000	0.000	0.000
364	A	365	GLY	0	-0.055	-0.033	44.930	-0.002	-0.002	0.000	0.000	0.000
365	A	366	HIS	0	0.016	-0.018	39.551	0.002	0.002	0.000	0.000	0.000
366	A	367	GLY	0	0.098	0.067	43.382	0.000	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.775	0.859	36.209	0.023	0.023	0.000	0.000	0.000
368	A	369	MET	0	0.003	0.016	44.052	0.001	0.001	0.000	0.000	0.000
369	A	370	LYS	1	0.926	0.977	44.179	0.023	0.023	0.000	0.000	0.000
370	A	371	ALA	0	0.010	0.004	44.696	0.001	0.001	0.000	0.000	0.000
371	A	372	ARG	1	0.837	0.906	45.463	0.017	0.017	0.000	0.000	0.000
372	A	373	PHE	0	0.035	0.013	45.341	0.001	0.001	0.000	0.000	0.000
373	A	374	GLY	0	0.013	0.007	44.097	0.000	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.030	-0.010	43.131	-0.001	-0.001	0.000	0.000	0.000
375	A	376	SER	0	-0.007	0.010	40.911	-0.001	-0.001	0.000	0.000	0.000
376	A	377	PRO	0	-0.031	-0.035	43.020	0.001	0.001	0.000	0.000	0.000
377	A	378	GLU	-1	-0.784	-0.859	40.133	-0.024	-0.024	0.000	0.000	0.000
378	A	379	MET	0	-0.027	-0.015	39.050	0.001	0.001	0.000	0.000	0.000
379	A	380	MET	0	-0.053	-0.026	39.885	0.000	0.000	0.000	0.000	0.000
380	A	381	ASP	-1	-0.782	-0.864	37.886	-0.019	-0.019	0.000	0.000	0.000
381	A	382	VAL	0	0.006	-0.013	41.379	0.001	0.001	0.000	0.000	0.000
382	A	383	VAL	0	0.019	-0.001	40.369	0.000	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.007	-0.003	43.366	0.001	0.001	0.000	0.000	0.000
384	A	385	ALA	0	0.023	0.006	46.822	-0.001	-0.001	0.000	0.000	0.000
385	A	386	ASN	0	-0.068	-0.029	49.876	-0.001	-0.001	0.000	0.000	0.000
386	A	387	GLU	-1	-0.907	-0.950	43.347	-0.004	-0.004	0.000	0.000	0.000
387	A	388	ALA	0	-0.004	0.001	44.137	0.000	0.000	0.000	0.000	0.000
388	A	389	ARG	1	0.954	0.973	36.202	0.010	0.010	0.000	0.000	0.000
389	A	390	SER	0	0.021	0.013	38.728	-0.001	-0.001	0.000	0.000	0.000
390	A	391	ALA	0	-0.033	-0.024	33.842	0.001	0.001	0.000	0.000	0.000
391	A	392	VAL	0	-0.009	-0.001	35.808	0.001	0.001	0.000	0.000	0.000
392	A	393	THR	0	-0.048	-0.021	38.018	0.002	0.002	0.000	0.000	0.000
393	A	394	THR	0	0.025	0.018	41.057	0.000	0.000	0.000	0.000	0.000
394	A	395	ILE	0	-0.009	-0.005	43.317	0.000	0.000	0.000	0.000	0.000
395	A	396	ARG	1	1.003	1.003	46.920	0.003	0.003	0.000	0.000	0.000
396	A	397	ARG	1	0.879	0.957	49.402	0.007	0.007	0.000	0.000	0.000
397	A	398	ASP	-1	-0.933	-0.971	52.800	-0.002	-0.002	0.000	0.000	0.000
398	A	399	GLY	0	0.017	0.013	55.977	0.000	0.000	0.000	0.000	0.000
399	A	400	GLU	-1	-0.828	-0.899	58.106	-0.008	-0.008	0.000	0.000	0.000
400	A	401	THR	0	-0.037	-0.015	56.722	0.000	0.000	0.000	0.000	0.000
401	A	402	ILE	0	0.024	0.001	50.623	0.000	0.000	0.000	0.000	0.000
402	A	403	GLU	-1	-0.932	-0.960	50.260	-0.004	-0.004	0.000	0.000	0.000
403	A	404	LEU	0	0.006	-0.005	46.208	0.000	0.000	0.000	0.000	0.000
404	A	405	VAL	0	-0.002	-0.007	43.173	0.000	0.000	0.000	0.000	0.000
405	A	406	ARG	1	0.822	0.894	41.580	0.020	0.020	0.000	0.000	0.000
406	A	407	ALA	0	0.027	0.007	39.460	0.000	0.000	0.000	0.000	0.000
407	A	408	SER	0	0.009	0.011	36.741	0.001	0.001	0.000	0.000	0.000
408	A	409	GLU	-1	-0.764	-0.896	38.527	-0.020	-0.020	0.000	0.000	0.000
409	A	410	ASN	0	0.007	0.004	41.542	0.001	0.001	0.000	0.000	0.000
410	A	411	LEU	0	-0.053	-0.014	43.720	0.001	0.001	0.000	0.000	0.000
411	A	412	ARG	1	0.923	0.958	45.789	0.005	0.005	0.000	0.000	0.000
412	A	413	LEU	0	0.002	0.010	48.449	0.000	0.000	0.000	0.000	0.000
413	A	414	SER	0	-0.010	0.002	51.361	0.000	0.000	0.000	0.000	0.000
414	A	415	MET	0	-0.023	-0.020	51.711	0.000	0.000	0.000	0.000	0.000
415	A	416	LYS	1	0.876	0.945	55.397	0.009	0.009	0.000	0.000	0.000
416	A	417	ARG	1	0.815	0.906	57.502	0.008	0.008	0.000	0.000	0.000
417	A	418	VAL	0	-0.028	0.005	58.796	0.000	0.000	0.000	0.000	0.000
418	A	419	LYS	1	0.862	0.916	60.859	0.007	0.007	0.000	0.000	0.000
419	A	420	GLY	0	0.015	0.013	63.937	0.000	0.000	0.000	0.000	0.000
420	A	421	GLU	-1	-0.883	-0.928	66.018	-0.011	-0.011	0.000	0.000	0.000
421	A	422	ALA	0	-0.028	-0.020	65.562	0.000	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.939	0.969	67.711	0.009	0.009	0.000	0.000	0.000
423	A	424	HIS	1	0.907	0.941	68.105	0.012	0.012	0.000	0.000	0.000
424	A	425	ASP	-1	-0.787	-0.876	70.944	-0.010	-0.010	0.000	0.000	0.000
425	A	426	ILE	0	0.059	0.043	65.746	0.000	0.000	0.000	0.000	0.000
426	A	427	ILE	0	-0.062	-0.003	69.112	0.000	0.000	0.000	0.000	0.000
427	A	428	GLY	0	0.099	0.054	70.068	0.001	0.001	0.000	0.000	0.000
428	A	429	ARG	1	0.741	0.855	67.745	0.013	0.013	0.000	0.000	0.000
429	A	430	TYR	0	0.010	-0.016	65.663	0.001	0.001	0.000	0.000	0.000
430	A	431	HIS	1	0.828	0.907	65.945	0.013	0.013	0.000	0.000	0.000
431	A	432	SER	0	0.048	0.034	61.234	0.000	0.000	0.000	0.000	0.000
432	A	433	ASP	-1	-0.813	-0.927	63.618	-0.012	-0.012	0.000	0.000	0.000
433	A	434	GLU	-1	-0.816	-0.888	57.452	-0.014	-0.014	0.000	0.000	0.000
434	A	435	LEU	0	-0.013	-0.027	56.442	-0.001	-0.001	0.000	0.000	0.000
435	A	436	ASP	-1	-0.949	-0.966	60.340	-0.015	-0.015	0.000	0.000	0.000
436	A	437	ALA	0	-0.028	-0.007	60.931	0.000	0.000	0.000	0.000	0.000
437	A	438	ASP	-1	-0.804	-0.880	62.940	-0.013	-0.013	0.000	0.000	0.000
438	A	439	LEU	0	-0.011	0.002	60.963	-0.001	-0.001	0.000	0.000	0.000
439	A	440	LEU	0	-0.051	-0.019	63.938	0.001	0.001	0.000	0.000	0.000
440	A	441	LEU	0	0.005	0.005	63.415	-0.001	-0.001	0.000	0.000	0.000
441	A	442	VAL	0	0.046	0.016	66.981	0.001	0.001	0.000	0.000	0.000
442	A	443	SER	0	-0.004	-0.007	68.123	0.000	0.000	0.000	0.000	0.000
443	A	444	GLU	-1	-0.890	-0.950	68.684	-0.014	-0.014	0.000	0.000	0.000
444	A	445	GLY	0	-0.031	-0.016	69.825	0.000	0.000	0.000	0.000	0.000
445	A	446	GLY	0	-0.041	-0.022	71.260	0.000	0.000	0.000	0.000	0.000
446	A	447	ALA	0	-0.023	-0.007	65.824	0.000	0.000	0.000	0.000	0.000
447	A	448	ILE	0	0.002	-0.002	65.017	0.000	0.000	0.000	0.000	0.000
448	A	449	TYR	0	-0.006	-0.003	62.609	-0.001	-0.001	0.000	0.000	0.000
449	A	450	GLY	0	0.015	-0.016	62.324	0.001	0.001	0.000	0.000	0.000
450	A	451	ALA	0	0.008	0.011	61.438	-0.001	-0.001	0.000	0.000	0.000
451	A	452	PHE	0	0.023	0.012	56.790	0.001	0.001	0.000	0.000	0.000
452	A	453	GLU	-1	-0.895	-0.960	60.899	-0.016	-0.016	0.000	0.000	0.000
453	A	454	GLY	0	0.087	0.042	61.300	0.001	0.001	0.000	0.000	0.000
454	A	455	PHE	0	-0.042	-0.031	56.271	0.000	0.000	0.000	0.000	0.000
455	A	456	LEU	0	-0.063	-0.018	54.657	0.000	0.000	0.000	0.000	0.000
456	A	457	GLY	0	0.003	0.011	58.866	-0.001	-0.001	0.000	0.000	0.000
457	A	458	LYS	1	0.911	0.952	61.171	0.017	0.017	0.000	0.000	0.000
458	A	459	SER	0	0.010	0.005	58.348	0.000	0.000	0.000	0.000	0.000
459	A	460	ASP	-1	-0.893	-0.929	58.537	-0.022	-0.022	0.000	0.000	0.000
460	A	461	MET	0	-0.038	-0.015	60.586	0.000	0.000	0.000	0.000	0.000
461	A	462	TYR	0	0.005	0.002	54.256	-0.001	-0.001	0.000	0.000	0.000
462	A	463	PRO	0	-0.004	0.006	58.369	0.001	0.001	0.000	0.000	0.000
463	A	464	LEU	0	-0.006	0.004	59.109	0.000	0.000	0.000	0.000	0.000
464	A	465	TYR	0	-0.037	-0.030	57.030	0.000	0.000	0.000	0.000	0.000
465	A	466	SER	0	-0.011	0.006	59.917	0.000	0.000	0.000	0.000	0.000
466	A	467	VAL	0	-0.029	-0.025	57.031	0.000	0.000	0.000	0.000	0.000
467	A	468	GLY	0	0.020	0.003	60.461	0.000	0.000	0.000	0.000	0.000
468	A	469	SER	0	-0.052	-0.041	63.371	0.000	0.000	0.000	0.000	0.000
469	A	470	ASP	-1	-0.830	-0.877	65.021	-0.010	-0.010	0.000	0.000	0.000
470	A	471	VAL	0	0.030	0.025	59.023	0.000	0.000	0.000	0.000	0.000
471	A	472	TRP	0	-0.006	-0.022	60.479	0.000	0.000	0.000	0.000	0.000
472	A	473	LEU	0	-0.023	-0.005	54.215	0.000	0.000	0.000	0.000	0.000
473	A	474	LEU	0	0.022	0.013	56.084	0.000	0.000	0.000	0.000	0.000
474	A	475	PRO	0	-0.011	-0.010	52.635	-0.001	-0.001	0.000	0.000	0.000
475	A	476	VAL	0	0.027	0.024	51.183	0.000	0.000	0.000	0.000	0.000
476	A	477	GLN	0	0.000	-0.001	48.907	-0.001	-0.001	0.000	0.000	0.000
477	A	478	ARG	1	0.750	0.845	47.603	0.032	0.032	0.000	0.000	0.000
478	A	479	SER	0	0.015	-0.004	47.189	0.002	0.002	0.000	0.000	0.000
479	A	480	MET	0	-0.030	0.001	47.638	-0.001	-0.001	0.000	0.000	0.000
480	A	481	ASP	-1	-0.827	-0.902	42.385	-0.039	-0.039	0.000	0.000	0.000
481	A	482	ALA	0	-0.065	-0.034	40.875	0.001	0.001	0.000	0.000	0.000
482	A	483	PRO	0	0.012	-0.017	39.669	-0.002	-0.002	0.000	0.000	0.000
483	A	484	SER	0	-0.034	0.004	42.482	0.001	0.001	0.000	0.000	0.000
484	A	485	PRO	0	0.031	-0.016	45.747	0.000	0.000	0.000	0.000	0.000
485	A	486	GLY	0	0.017	0.033	47.803	0.001	0.001	0.000	0.000	0.000
486	A	487	GLU	-1	-0.876	-0.944	48.345	-0.020	-0.020	0.000	0.000	0.000
487	A	488	TRP	0	0.034	0.027	51.715	0.001	0.001	0.000	0.000	0.000
488	A	489	LYS	1	0.817	0.907	50.248	0.019	0.019	0.000	0.000	0.000
489	A	490	LEU	0	0.013	0.006	55.995	0.000	0.000	0.000	0.000	0.000
490	A	491	VAL	0	0.022	0.011	58.871	0.000	0.000	0.000	0.000	0.000
491	A	492	PHE	0	-0.005	-0.014	61.610	0.000	0.000	0.000	0.000	0.000
492	A	493	ARG	1	0.867	0.924	61.530	0.011	0.011	0.000	0.000	0.000
493	A	494	ARG	1	0.676	0.767	67.573	0.009	0.009	0.000	0.000	0.000
494	A	495	ASP	-1	-0.865	-0.917	71.300	-0.007	-0.007	0.000	0.000	0.000
495	A	496	ASP	-1	-0.883	-0.945	74.410	-0.006	-0.006	0.000	0.000	0.000
496	A	497	LYS	1	0.804	0.883	76.648	0.007	0.007	0.000	0.000	0.000
497	A	498	GLY	0	-0.012	-0.004	74.881	0.000	0.000	0.000	0.000	0.000
498	A	499	GLU	-1	-0.889	-0.927	74.992	-0.009	-0.009	0.000	0.000	0.000
499	A	500	ILE	0	-0.028	-0.014	69.332	0.000	0.000	0.000	0.000	0.000
500	A	501	THR	0	0.008	-0.004	70.606	0.000	0.000	0.000	0.000	0.000
501	A	502	GLY	0	0.021	-0.006	67.584	0.000	0.000	0.000	0.000	0.000
502	A	503	LEU	0	-0.082	-0.019	61.966	0.000	0.000	0.000	0.000	0.000
503	A	504	SER	0	0.035	0.048	58.708	0.000	0.000	0.000	0.000	0.000
504	A	505	VAL	0	0.045	0.013	56.558	0.000	0.000	0.000	0.000	0.000
505	A	506	GLY	0	0.006	0.003	54.303	0.000	0.000	0.000	0.000	0.000
506	A	507	CYS	0	-0.017	-0.001	49.632	-0.001	-0.001	0.000	0.000	0.000
507	A	508	TRP	0	-0.041	-0.035	41.191	0.000	0.000	0.000	0.000	0.000
508	A	509	LEU	0	0.047	0.020	43.544	0.001	0.001	0.000	0.000	0.000
509	A	510	ALA	0	-0.029	-0.021	47.143	0.000	0.000	0.000	0.000	0.000
510	A	511	ARG	1	0.891	0.955	45.666	0.017	0.017	0.000	0.000	0.000
511	A	512	GLY	0	0.081	0.047	52.900	0.000	0.000	0.000	0.000	0.000
512	A	513	VAL	0	-0.004	0.004	55.431	0.000	0.000	0.000	0.000	0.000
513	A	514	GLU	-1	-0.815	-0.895	58.020	-0.011	-0.011	0.000	0.000	0.000
514	A	515	TYR	0	-0.037	-0.028	59.018	0.000	0.000	0.000	0.000	0.000
515	A	516	ARG	1	0.856	0.918	64.292	0.011	0.011	0.000	0.000	0.000
516	A	517	ARG	1	0.816	0.885	68.078	0.010	0.010	0.000	0.000	0.000
517	A	518	VAL	0	-0.093	-0.050	70.083	0.000	0.000	0.000	0.000	0.000
518	A	519	GLN	0	-0.058	-0.040	72.195	0.001	0.001	0.000	0.000	0.000
519	A	520	PRO	-1	-0.816	-0.867	73.227	-0.010	-0.010	0.000	0.000	0.000

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