FMO DATABASE

FMODB ID: 3JY3L

Calculation Name: 3M4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M4X

Chain ID: A

ChEMBL ID:

UniProt ID: Q3Y1J9

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptHSide
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	440
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8104209.206648
FMO2-HF: Nuclear repulsion	7932036.408599
FMO2-HF: Total energy	-172172.798049
FMO2-MP2: Total energy	-172679.49772

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:7:THR)

Summations of interaction energy for fragment #1(A:7: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.
-1.278	1.128	-0.017	-0.96	-1.428	0.005

Interaction energy analysis for fragmet #1(A:7:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.025

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	9	PRO	0	0.071	0.041	3.809	-2.255	-0.395	-0.019	-0.843	-0.998	0.005
4	A	10	GLN	0	0.058	0.015	6.551	0.252	0.252	0.000	0.000	0.000	0.000
5	A	11	GLN	0	-0.040	-0.029	8.440	0.101	0.101	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.059	0.046	8.346	0.064	0.064	0.000	0.000	0.000	0.000
7	A	13	ILE	0	-0.006	-0.004	5.249	0.085	0.085	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.816	0.888	9.739	0.208	0.208	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.852	0.932	13.097	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	16	TYR	0	0.005	-0.049	12.200	0.005	0.005	0.000	0.000	0.000	0.000
11	A	17	ARG	1	0.948	0.979	10.422	-0.132	-0.132	0.000	0.000	0.000	0.000
12	A	18	LEU	0	-0.041	-0.015	14.937	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.033	-0.006	17.471	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.024	-0.009	14.581	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.022	0.024	18.411	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	22	GLU	-1	-0.949	-0.986	17.519	0.098	0.098	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.744	-0.839	17.339	0.141	0.141	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.029	-0.016	13.747	0.033	0.033	0.000	0.000	0.000	0.000
19	A	25	SER	0	-0.021	-0.012	12.531	0.091	0.091	0.000	0.000	0.000	0.000
20	A	26	ASP	-1	-0.867	-0.934	12.061	0.273	0.273	0.000	0.000	0.000	0.000
21	A	27	PHE	0	-0.025	-0.005	11.710	0.054	0.054	0.000	0.000	0.000	0.000
22	A	28	PHE	0	0.004	-0.022	7.782	0.018	0.018	0.000	0.000	0.000	0.000
23	A	29	SER	0	0.037	0.033	7.582	0.359	0.359	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.003	0.003	9.639	-0.067	-0.067	0.000	0.000	0.000	0.000
25	A	31	LEU	0	-0.067	-0.044	6.323	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.949	-0.976	4.074	1.350	1.584	0.002	-0.038	-0.197	0.000
27	A	33	GLN	0	-0.040	-0.011	5.452	-0.872	-0.872	0.000	0.000	0.000	0.000
28	A	34	GLY	0	-0.035	0.009	8.658	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	35	SER	0	-0.016	-0.015	10.104	-0.045	-0.045	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.009	0.002	10.923	0.025	0.025	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.845	0.935	13.340	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.905	0.938	16.982	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.080	0.039	19.676	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	40	PHE	0	-0.024	-0.009	23.209	0.004	0.004	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.823	0.925	26.388	-0.044	-0.044	0.000	0.000	0.000	0.000
36	A	42	TRP	0	0.090	0.058	29.773	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.014	-0.028	33.353	0.001	0.001	0.000	0.000	0.000	0.000
38	A	44	PRO	0	-0.004	-0.013	35.754	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	45	LEU	0	-0.071	-0.023	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.723	0.878	37.723	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.049	0.027	41.129	0.000	0.000	0.000	0.000	0.000	0.000
42	A	48	ALA	0	0.016	0.020	42.744	0.000	0.000	0.000	0.000	0.000	0.000
43	A	49	GLY	0	0.012	0.014	38.997	0.000	0.000	0.000	0.000	0.000	0.000
44	A	50	LEU	0	-0.011	-0.005	36.098	0.000	0.000	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.759	-0.870	38.053	0.016	0.016	0.000	0.000	0.000	0.000
46	A	52	MET	0	-0.020	0.010	39.514	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.020	-0.021	33.045	0.000	0.000	0.000	0.000	0.000	0.000
48	A	54	GLN	0	-0.009	-0.012	35.370	0.000	0.000	0.000	0.000	0.000	0.000
49	A	55	THR	0	0.010	0.011	37.118	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.119	-0.110	37.328	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	57	HIS	0	-0.157	-0.068	28.383	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	58	SER	0	0.010	-0.012	32.075	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.933	-0.951	34.210	0.016	0.016	0.000	0.000	0.000	0.000
54	A	60	GLU	-1	-0.977	-0.989	32.777	0.012	0.012	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.089	-0.027	29.276	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	GLN	0	0.035	0.014	26.432	0.003	0.003	0.000	0.000	0.000	0.000
57	A	63	PRO	0	0.027	0.024	27.952	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.053	-0.030	25.351	0.002	0.002	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.011	-0.005	23.350	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.019	-0.026	21.189	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.002	0.002	27.003	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.040	0.019	29.704	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.879	-0.929	31.873	0.033	0.033	0.000	0.000	0.000	0.000
64	A	70	GLY	0	-0.027	-0.016	28.309	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	PHE	0	0.034	0.025	27.804	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	72	LEU	0	-0.019	-0.021	22.172	0.005	0.005	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.026	0.002	23.287	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.051	-0.033	21.342	0.004	0.004	0.000	0.000	0.000	0.000
69	A	75	VAL	0	0.056	0.029	24.042	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	76	ASN	0	0.027	0.015	26.190	0.003	0.003	0.000	0.000	0.000	0.000
71	A	77	GLY	0	0.035	0.006	27.371	0.000	0.000	0.000	0.000	0.000	0.000
72	A	78	LYS	1	0.915	0.962	28.384	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	79	SER	0	0.022	0.016	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	PHE	0	0.058	0.012	33.801	0.002	0.002	0.000	0.000	0.000	0.000
75	A	81	LEU	0	0.030	0.037	33.859	0.001	0.001	0.000	0.000	0.000	0.000
76	A	82	HIS	0	-0.009	0.004	29.567	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	GLN	0	-0.024	-0.013	32.708	0.001	0.001	0.000	0.000	0.000	0.000
78	A	84	ALA	0	0.005	0.004	35.117	0.001	0.001	0.000	0.000	0.000	0.000
79	A	85	GLY	0	0.005	-0.001	34.339	0.000	0.000	0.000	0.000	0.000	0.000
80	A	86	TYR	0	-0.019	-0.028	35.224	0.001	0.001	0.000	0.000	0.000	0.000
81	A	87	GLU	-1	-0.806	-0.897	30.015	0.028	0.028	0.000	0.000	0.000	0.000
82	A	88	TYR	0	-0.051	-0.019	25.959	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	SER	0	-0.002	0.007	23.568	0.000	0.000	0.000	0.000	0.000	0.000
84	A	90	GLN	0	-0.032	-0.041	22.944	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	91	GLU	-1	-0.822	-0.883	17.515	0.096	0.096	0.000	0.000	0.000	0.000
86	A	92	PRO	0	0.088	0.016	19.090	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	93	SER	0	-0.012	-0.021	18.509	0.000	0.000	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.023	0.014	20.474	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	95	MET	0	-0.115	-0.043	21.955	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	96	ILE	0	0.056	0.031	23.325	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	97	VAL	0	-0.005	0.013	24.088	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	GLY	0	0.029	0.004	26.878	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.065	-0.045	28.990	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	100	ALA	0	0.002	0.003	29.222	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.019	-0.011	31.089	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	102	ALA	0	-0.018	0.015	33.079	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	103	ALA	0	0.021	0.006	35.766	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.856	0.914	37.775	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	105	PRO	0	-0.018	-0.016	41.396	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	GLY	0	-0.049	-0.023	43.774	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.798	-0.868	40.481	0.026	0.026	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.839	0.917	42.567	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	109	VAL	0	0.010	-0.014	36.126	0.000	0.000	0.000	0.000	0.000	0.000
104	A	110	LEU	0	0.005	0.012	34.856	0.000	0.000	0.000	0.000	0.000	0.000
105	A	111	ASP	-1	-0.809	-0.888	30.070	0.048	0.048	0.000	0.000	0.000	0.000
106	A	112	LEU	0	0.008	-0.005	31.182	0.000	0.000	0.000	0.000	0.000	0.000
107	A	113	CYS	0	-0.062	-0.033	26.681	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	114	ALA	0	0.079	0.048	27.087	0.003	0.003	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.061	-0.007	26.389	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	PRO	0	-0.015	-0.031	23.029	0.004	0.004	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.077	0.022	26.042	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	118	GLY	0	-0.051	-0.016	25.836	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.868	0.917	22.762	-0.075	-0.075	0.000	0.000	0.000	0.000
114	A	120	SER	0	0.032	-0.019	28.689	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	121	THR	0	-0.004	0.003	29.924	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	122	GLN	0	0.008	0.013	27.731	0.001	0.001	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.031	-0.001	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	124	ALA	0	0.038	0.005	34.591	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.011	-0.003	35.026	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	126	GLN	0	-0.003	-0.007	33.159	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	127	MET	0	-0.058	-0.019	37.912	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	LYS	1	0.941	0.967	40.426	-0.024	-0.024	0.000	0.000	0.000	0.000
123	A	129	GLY	0	0.019	0.020	41.822	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	130	LYS	1	0.939	0.974	43.631	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.047	0.023	43.502	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	LEU	0	-0.071	-0.014	42.322	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	LEU	0	0.017	0.019	35.250	0.001	0.001	0.000	0.000	0.000	0.000
128	A	134	VAL	0	-0.017	-0.001	37.594	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	THR	0	0.009	0.007	32.566	0.001	0.001	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.013	-0.026	32.351	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	137	GLU	-1	-0.776	-0.913	27.392	0.061	0.061	0.000	0.000	0.000	0.000
132	A	138	ILE	0	-0.001	0.017	28.043	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	PHE	0	-0.050	-0.025	24.694	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	PRO	0	0.082	0.033	29.138	0.001	0.001	0.000	0.000	0.000	0.000
135	A	141	LYS	1	0.945	0.971	23.988	-0.072	-0.072	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.953	0.975	21.261	-0.082	-0.082	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.069	0.038	28.172	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.829	0.920	31.623	-0.034	-0.034	0.000	0.000	0.000	0.000
139	A	145	ILE	0	0.032	0.014	26.982	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	146	LEU	0	0.031	0.026	29.841	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	147	SER	0	-0.012	-0.016	31.133	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	GLU	-1	-0.853	-0.921	32.858	0.034	0.034	0.000	0.000	0.000	0.000
143	A	149	ASN	0	-0.032	-0.021	29.020	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	150	ILE	0	0.020	0.009	32.629	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.821	-0.908	35.258	0.025	0.025	0.000	0.000	0.000	0.000
146	A	152	ARG	1	0.803	0.909	29.803	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	153	TRP	0	0.024	0.002	32.379	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	154	GLY	0	0.038	0.029	35.972	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	VAL	0	-0.065	-0.024	36.558	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	SER	0	0.034	0.007	39.728	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	ASN	0	-0.047	-0.034	41.681	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.031	0.009	38.197	0.000	0.000	0.000	0.000	0.000	0.000
153	A	159	ILE	0	-0.031	-0.007	39.929	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	VAL	0	-0.021	-0.012	34.830	0.001	0.001	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.025	-0.028	36.244	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	162	ASN	0	-0.013	-0.015	33.555	0.004	0.004	0.000	0.000	0.000	0.000
157	A	163	HIS	0	0.015	0.010	34.637	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	164	ALA	0	0.019	0.019	32.743	0.003	0.003	0.000	0.000	0.000	0.000
159	A	165	PRO	0	0.082	0.016	31.569	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.050	0.027	34.641	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	167	GLU	-1	-0.827	-0.897	36.615	0.026	0.026	0.000	0.000	0.000	0.000
162	A	168	LEU	0	-0.009	-0.001	35.781	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.015	0.000	38.898	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.025	-0.015	41.384	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	HIS	1	0.848	0.935	42.794	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	172	PHE	0	0.019	0.005	41.087	0.000	0.000	0.000	0.000	0.000	0.000
167	A	173	SER	0	-0.022	-0.021	43.028	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	GLY	0	0.013	-0.010	43.706	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	PHE	0	-0.047	-0.005	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	176	PHE	0	0.020	-0.003	39.856	0.000	0.000	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.828	-0.902	41.928	0.022	0.022	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.822	0.904	36.185	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.018	-0.002	33.615	0.000	0.000	0.000	0.000	0.000	0.000
174	A	180	VAL	0	0.008	0.010	29.127	0.001	0.001	0.000	0.000	0.000	0.000
175	A	181	VAL	0	-0.023	-0.032	27.998	0.000	0.000	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.754	-0.830	23.503	0.075	0.075	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.008	0.009	24.388	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	PRO	0	-0.023	-0.020	21.811	0.006	0.006	0.000	0.000	0.000	0.000
179	A	185	CYS	0	-0.003	0.021	19.192	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.050	-0.058	15.407	0.013	0.013	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.033	0.021	14.426	0.007	0.007	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.746	-0.877	11.210	0.114	0.114	0.000	0.000	0.000	0.000
183	A	189	GLY	0	0.007	0.012	11.010	0.040	0.040	0.000	0.000	0.000	0.000
184	A	190	MET	0	-0.074	-0.056	12.130	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	191	PHE	0	-0.013	0.003	6.624	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	192	ARG	1	0.834	0.906	7.171	-0.153	-0.153	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.902	0.953	8.236	-0.159	-0.159	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.847	-0.938	10.612	0.333	0.333	0.000	0.000	0.000	0.000
189	A	195	PRO	0	0.042	0.021	6.072	0.007	0.007	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.099	-0.070	7.310	0.254	0.254	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.044	0.023	10.062	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	198	ILE	0	-0.035	-0.008	3.978	-0.420	-0.108	0.000	-0.079	-0.233	0.000
193	A	199	LYS	1	0.821	0.910	7.435	-0.632	-0.632	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.907	-0.945	8.503	0.134	0.134	0.000	0.000	0.000	0.000
195	A	201	TRP	0	-0.046	-0.007	9.716	-0.078	-0.078	0.000	0.000	0.000	0.000
196	A	202	THR	0	0.003	-0.007	10.838	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	203	GLU	-1	-0.837	-0.929	13.194	-0.079	-0.079	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.943	-0.969	15.126	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	205	SER	0	-0.043	-0.019	15.500	0.017	0.017	0.000	0.000	0.000	0.000
200	A	206	PRO	0	0.037	0.022	16.203	0.008	0.008	0.000	0.000	0.000	0.000
201	A	207	LEU	0	0.054	0.026	19.154	0.004	0.004	0.000	0.000	0.000	0.000
202	A	208	TYR	0	-0.043	-0.016	20.444	0.004	0.004	0.000	0.000	0.000	0.000
203	A	209	CYS	0	-0.071	-0.035	18.985	0.002	0.002	0.000	0.000	0.000	0.000
204	A	210	GLN	0	-0.045	-0.014	22.253	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.994	0.991	24.776	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.991	1.004	24.209	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	213	GLN	0	-0.032	-0.051	21.686	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	214	GLN	0	0.020	0.012	27.190	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	215	GLU	-1	-0.914	-0.957	29.743	0.027	0.027	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.066	-0.037	27.224	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	217	LEU	0	0.025	0.000	28.968	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.010	0.015	32.574	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	219	SER	0	-0.085	-0.053	34.955	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	220	ALA	0	0.000	-0.006	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	221	ILE	0	0.040	0.029	35.746	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	LYS	1	0.953	0.995	37.923	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	223	MET	0	-0.059	-0.010	36.605	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	224	LEU	0	-0.040	0.013	37.692	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	LYS	1	0.915	0.954	41.202	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	226	ASN	0	0.013	-0.007	43.545	0.000	0.000	0.000	0.000	0.000	0.000
221	A	227	LYS	1	0.861	0.916	43.579	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	228	GLY	0	-0.004	0.017	41.494	0.000	0.000	0.000	0.000	0.000	0.000
223	A	229	GLN	0	-0.040	-0.036	37.054	0.001	0.001	0.000	0.000	0.000	0.000
224	A	230	LEU	0	0.013	0.005	32.637	0.000	0.000	0.000	0.000	0.000	0.000
225	A	231	ILE	0	-0.003	0.000	29.294	0.000	0.000	0.000	0.000	0.000	0.000
226	A	232	TYR	0	-0.034	-0.031	24.122	0.000	0.000	0.000	0.000	0.000	0.000
227	A	233	SER	0	-0.005	-0.045	24.028	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	234	THR	0	0.024	0.015	19.482	0.000	0.000	0.000	0.000	0.000	0.000
229	A	235	CYS	0	-0.041	-0.026	16.806	0.005	0.005	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.004	-0.017	15.391	0.024	0.024	0.000	0.000	0.000	0.000
231	A	237	PHE	0	0.035	0.022	11.768	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.039	0.028	16.646	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	239	PRO	0	0.034	0.013	18.302	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.756	-0.860	19.637	0.036	0.036	0.000	0.000	0.000	0.000
235	A	241	GLU	-1	-0.682	-0.808	18.686	0.063	0.063	0.000	0.000	0.000	0.000
236	A	242	ASN	0	-0.037	-0.007	19.625	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.670	-0.810	23.375	0.064	0.064	0.000	0.000	0.000	0.000
238	A	244	GLU	-1	-0.836	-0.906	24.700	0.027	0.027	0.000	0.000	0.000	0.000
239	A	245	ILE	0	-0.066	-0.011	25.641	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.028	-0.028	27.723	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	SER	0	0.021	0.007	29.848	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	248	TRP	0	0.079	0.050	30.992	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	249	LEU	0	-0.070	-0.040	31.199	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	250	VAL	0	-0.016	-0.024	34.113	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	251	GLU	-1	-0.881	-0.921	34.363	0.023	0.023	0.000	0.000	0.000	0.000
246	A	252	ASN	0	-0.108	-0.053	35.653	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	253	TYR	0	-0.034	-0.020	35.493	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	254	PRO	0	-0.007	0.025	39.727	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.031	-0.036	36.125	0.000	0.000	0.000	0.000	0.000	0.000
250	A	256	THR	0	0.008	0.012	38.710	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	257	ILE	0	0.004	0.001	32.436	0.001	0.001	0.000	0.000	0.000	0.000
252	A	258	GLU	-1	-0.831	-0.887	34.864	0.026	0.026	0.000	0.000	0.000	0.000
253	A	259	GLU	-1	-0.848	-0.905	34.058	0.033	0.033	0.000	0.000	0.000	0.000
254	A	260	ILE	0	-0.020	-0.023	29.753	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	PRO	0	-0.024	-0.010	32.475	0.002	0.002	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.016	0.004	28.368	0.001	0.001	0.000	0.000	0.000	0.000
257	A	263	THR	0	-0.011	0.002	32.492	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	264	GLN	0	-0.038	-0.017	25.940	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	265	SER	0	0.005	0.002	28.368	0.000	0.000	0.000	0.000	0.000	0.000
260	A	266	VAL	0	-0.016	-0.003	24.464	0.003	0.003	0.000	0.000	0.000	0.000
261	A	267	SER	0	0.012	-0.003	21.911	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.004	0.010	24.178	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	269	GLY	0	-0.025	-0.014	24.616	0.006	0.006	0.000	0.000	0.000	0.000
264	A	270	ARG	1	0.867	0.923	20.483	-0.094	-0.094	0.000	0.000	0.000	0.000
265	A	271	SER	0	0.049	0.022	26.356	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.902	-0.966	25.997	0.051	0.051	0.000	0.000	0.000	0.000
267	A	273	TRP	0	-0.094	-0.056	19.408	0.004	0.004	0.000	0.000	0.000	0.000
268	A	274	GLY	0	0.007	-0.001	26.011	0.000	0.000	0.000	0.000	0.000	0.000
269	A	275	SER	0	-0.055	-0.043	28.965	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	276	VAL	0	-0.040	-0.007	32.599	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	277	ALA	0	-0.011	-0.011	33.520	0.002	0.002	0.000	0.000	0.000	0.000
272	A	278	GLY	0	0.035	0.005	34.622	0.000	0.000	0.000	0.000	0.000	0.000
273	A	279	LEU	0	0.041	0.022	28.657	0.002	0.002	0.000	0.000	0.000	0.000
274	A	280	GLU	-1	-0.849	-0.903	29.247	0.040	0.040	0.000	0.000	0.000	0.000
275	A	281	LYS	1	0.811	0.902	30.216	-0.030	-0.030	0.000	0.000	0.000	0.000
276	A	282	THR	0	-0.102	-0.055	27.439	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	ILE	0	0.017	0.008	24.326	0.001	0.001	0.000	0.000	0.000	0.000
278	A	284	ARG	1	0.692	0.799	18.620	-0.086	-0.086	0.000	0.000	0.000	0.000
279	A	285	ILE	0	-0.033	-0.009	18.249	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	286	TRP	0	0.033	-0.009	15.517	0.013	0.013	0.000	0.000	0.000	0.000
281	A	287	PRO	0	0.006	0.013	12.252	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	288	HIS	0	-0.033	-0.039	13.822	0.017	0.017	0.000	0.000	0.000	0.000
283	A	289	LYS	1	0.819	0.911	15.301	-0.122	-0.122	0.000	0.000	0.000	0.000
284	A	290	ASP	-1	-0.794	-0.888	18.580	0.082	0.082	0.000	0.000	0.000	0.000
285	A	291	GLN	0	0.009	0.006	18.472	0.008	0.008	0.000	0.000	0.000	0.000
286	A	292	GLY	0	0.001	-0.018	17.668	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	293	GLU	-1	-0.817	-0.886	12.400	0.149	0.149	0.000	0.000	0.000	0.000
288	A	294	GLY	0	0.060	0.028	13.811	0.028	0.028	0.000	0.000	0.000	0.000
289	A	295	HIS	0	-0.079	-0.049	16.198	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	296	PHE	0	0.024	0.034	19.397	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	VAL	0	-0.018	-0.024	22.134	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	298	ALA	0	0.038	0.027	25.743	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.899	0.954	29.125	-0.035	-0.035	0.000	0.000	0.000	0.000
294	A	300	LEU	0	0.007	0.008	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	301	THR	0	-0.049	-0.039	35.489	0.000	0.000	0.000	0.000	0.000	0.000
296	A	302	PHE	0	0.009	0.013	39.165	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	303	HIS	0	-0.005	-0.023	40.829	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	304	GLY	0	0.013	0.015	43.709	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	305	GLN	0	-0.032	-0.028	45.519	0.001	0.001	0.000	0.000	0.000	0.000
300	A	306	ASN	0	-0.030	-0.014	42.112	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	307	GLN	0	0.030	0.020	46.363	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	308	MET	0	-0.004	0.012	47.522	0.001	0.001	0.000	0.000	0.000	0.000
303	A	309	HIS	0	-0.006	0.005	49.644	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	319	LYS	1	0.994	0.993	55.227	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	320	VAL	0	-0.014	-0.022	52.709	0.000	0.000	0.000	0.000	0.000	0.000
306	A	321	GLN	0	0.037	0.021	55.346	0.001	0.001	0.000	0.000	0.000	0.000
307	A	322	MET	0	-0.008	0.025	56.464	0.000	0.000	0.000	0.000	0.000	0.000
308	A	323	THR	0	0.002	-0.011	58.547	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	324	LYS	1	0.995	0.988	61.211	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	325	GLU	-1	-0.876	-0.937	62.275	0.010	0.010	0.000	0.000	0.000	0.000
311	A	326	GLN	0	0.024	0.028	56.403	0.000	0.000	0.000	0.000	0.000	0.000
312	A	327	GLU	-1	-0.862	-0.946	59.510	0.012	0.012	0.000	0.000	0.000	0.000
313	A	328	LYS	1	0.890	0.974	61.398	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	329	LEU	0	-0.003	-0.022	58.957	0.000	0.000	0.000	0.000	0.000	0.000
315	A	330	TRP	0	0.044	0.018	53.061	0.000	0.000	0.000	0.000	0.000	0.000
316	A	331	THR	0	0.018	0.028	58.308	0.000	0.000	0.000	0.000	0.000	0.000
317	A	332	GLU	-1	-0.931	-0.966	60.993	0.010	0.010	0.000	0.000	0.000	0.000
318	A	333	PHE	0	0.004	-0.001	52.778	0.000	0.000	0.000	0.000	0.000	0.000
319	A	334	SER	0	-0.038	-0.048	56.585	0.000	0.000	0.000	0.000	0.000	0.000
320	A	335	ASN	0	-0.026	-0.028	57.621	0.000	0.000	0.000	0.000	0.000	0.000
321	A	336	ASP	-1	-0.988	-0.978	59.052	0.011	0.011	0.000	0.000	0.000	0.000
322	A	337	PHE	0	-0.013	-0.035	51.010	0.000	0.000	0.000	0.000	0.000	0.000
323	A	338	HIS	0	-0.028	-0.007	55.687	0.000	0.000	0.000	0.000	0.000	0.000
324	A	339	TYR	0	-0.104	-0.073	49.833	0.001	0.001	0.000	0.000	0.000	0.000
325	A	340	GLU	-1	-0.927	-0.970	54.877	0.012	0.012	0.000	0.000	0.000	0.000
326	A	341	ALA	0	-0.050	-0.024	53.019	0.000	0.000	0.000	0.000	0.000	0.000
327	A	342	THR	0	-0.032	-0.019	51.197	0.000	0.000	0.000	0.000	0.000	0.000
328	A	343	GLY	0	-0.056	-0.027	50.842	0.000	0.000	0.000	0.000	0.000	0.000
329	A	344	ARG	1	0.896	0.942	51.813	-0.016	-0.016	0.000	0.000	0.000	0.000
330	A	345	LEU	0	0.037	0.017	51.898	0.001	0.001	0.000	0.000	0.000	0.000
331	A	346	LEU	0	-0.053	-0.022	50.002	0.000	0.000	0.000	0.000	0.000	0.000
332	A	347	VAL	0	0.007	0.001	51.656	0.000	0.000	0.000	0.000	0.000	0.000
333	A	348	PHE	0	0.008	0.001	47.946	0.000	0.000	0.000	0.000	0.000	0.000
334	A	349	ASN	0	-0.050	-0.031	47.000	0.000	0.000	0.000	0.000	0.000	0.000
335	A	350	ASP	-1	-0.881	-0.940	50.143	0.014	0.014	0.000	0.000	0.000	0.000
336	A	351	HIS	1	0.773	0.873	46.695	-0.019	-0.019	0.000	0.000	0.000	0.000
337	A	352	LEU	0	0.043	0.028	49.428	0.000	0.000	0.000	0.000	0.000	0.000
338	A	353	TRP	0	-0.027	-0.026	42.284	0.001	0.001	0.000	0.000	0.000	0.000
339	A	354	GLU	-1	-0.707	-0.820	48.130	0.016	0.016	0.000	0.000	0.000	0.000
340	A	355	VAL	0	-0.036	-0.020	46.687	0.001	0.001	0.000	0.000	0.000	0.000
341	A	356	PRO	0	0.032	0.010	44.778	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	357	GLU	-1	-0.812	-0.914	48.125	0.016	0.016	0.000	0.000	0.000	0.000
343	A	358	LEU	0	-0.044	-0.022	46.792	0.000	0.000	0.000	0.000	0.000	0.000
344	A	359	ALA	0	-0.040	-0.009	46.192	0.001	0.001	0.000	0.000	0.000	0.000
345	A	360	PRO	0	0.021	0.025	45.567	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	361	SER	0	-0.008	-0.036	48.442	0.000	0.000	0.000	0.000	0.000	0.000
347	A	362	LEU	0	-0.020	-0.019	44.057	0.001	0.001	0.000	0.000	0.000	0.000
348	A	363	ASP	-1	-0.861	-0.906	46.118	0.017	0.017	0.000	0.000	0.000	0.000
349	A	364	GLY	0	-0.014	-0.015	46.166	0.000	0.000	0.000	0.000	0.000	0.000
350	A	365	LEU	0	-0.068	-0.024	40.866	0.001	0.001	0.000	0.000	0.000	0.000
351	A	366	LYS	1	0.841	0.905	36.913	-0.028	-0.028	0.000	0.000	0.000	0.000
352	A	367	VAL	0	0.009	-0.003	39.194	0.002	0.002	0.000	0.000	0.000	0.000
353	A	368	VAL	0	-0.060	-0.024	35.701	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	369	ARG	1	0.814	0.897	37.890	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	370	THR	0	0.025	0.013	40.565	0.001	0.001	0.000	0.000	0.000	0.000
356	A	371	GLY	0	0.049	0.026	42.704	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	372	LEU	0	-0.016	-0.003	43.054	0.001	0.001	0.000	0.000	0.000	0.000
358	A	373	HIS	0	-0.042	-0.023	44.059	0.000	0.000	0.000	0.000	0.000	0.000
359	A	374	LEU	0	0.032	0.043	45.833	0.000	0.000	0.000	0.000	0.000	0.000
360	A	375	GLY	0	0.022	-0.005	48.799	0.000	0.000	0.000	0.000	0.000	0.000
361	A	376	ASP	-1	-0.878	-0.902	47.891	0.018	0.018	0.000	0.000	0.000	0.000
362	A	377	PHE	0	0.027	0.015	50.867	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	378	LYS	1	0.813	0.877	48.917	-0.015	-0.015	0.000	0.000	0.000	0.000
364	A	379	LYS	1	0.937	0.953	55.374	-0.012	-0.012	0.000	0.000	0.000	0.000
365	A	380	ASN	0	-0.020	-0.002	58.618	0.000	0.000	0.000	0.000	0.000	0.000
366	A	381	ARG	1	0.820	0.905	53.621	-0.012	-0.012	0.000	0.000	0.000	0.000
367	A	382	PHE	0	0.067	0.042	52.069	0.000	0.000	0.000	0.000	0.000	0.000
368	A	383	GLU	-1	-0.819	-0.889	51.147	0.014	0.014	0.000	0.000	0.000	0.000
369	A	384	PRO	0	0.077	0.057	50.435	0.001	0.001	0.000	0.000	0.000	0.000
370	A	385	SER	0	-0.031	-0.034	45.410	0.000	0.000	0.000	0.000	0.000	0.000
371	A	386	TYR	0	0.033	0.003	37.566	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	387	ALA	0	0.031	0.007	41.993	0.000	0.000	0.000	0.000	0.000	0.000
373	A	388	LEU	0	0.007	0.015	42.997	0.000	0.000	0.000	0.000	0.000	0.000
374	A	389	ALA	0	-0.019	-0.005	44.803	0.000	0.000	0.000	0.000	0.000	0.000
375	A	390	LEU	0	-0.032	-0.015	38.518	0.000	0.000	0.000	0.000	0.000	0.000
376	A	391	ALA	0	0.007	0.019	41.647	0.001	0.001	0.000	0.000	0.000	0.000
377	A	392	THR	0	-0.023	-0.004	43.779	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	393	LYS	1	0.911	0.933	44.874	-0.019	-0.019	0.000	0.000	0.000	0.000
379	A	394	LYN	0	-0.020	0.016	46.836	0.000	0.000	0.000	0.000	0.000	0.000
380	A	395	ILE	0	0.043	-0.006	46.578	0.000	0.000	0.000	0.000	0.000	0.000
381	A	396	GLU	-1	-0.884	-0.945	50.852	0.013	0.013	0.000	0.000	0.000	0.000
382	A	397	ASN	0	-0.070	-0.037	53.845	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	398	ILE	0	0.013	0.027	50.351	0.000	0.000	0.000	0.000	0.000	0.000
384	A	399	PRO	0	0.027	0.023	54.824	0.000	0.000	0.000	0.000	0.000	0.000
385	A	400	CYS	0	-0.025	-0.004	51.770	0.001	0.001	0.000	0.000	0.000	0.000
386	A	401	LEU	0	-0.052	-0.028	51.491	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	402	PRO	0	0.038	0.013	49.878	0.001	0.001	0.000	0.000	0.000	0.000
388	A	403	ILE	0	-0.034	-0.010	44.595	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	404	THR	0	0.015	-0.001	46.823	0.000	0.000	0.000	0.000	0.000	0.000
390	A	405	GLN	0	0.108	0.022	40.604	0.000	0.000	0.000	0.000	0.000	0.000
391	A	406	LYS	1	0.934	0.972	42.455	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	407	GLU	-1	-0.739	-0.824	44.262	0.011	0.011	0.000	0.000	0.000	0.000
393	A	408	TRP	0	0.001	0.000	35.842	0.000	0.000	0.000	0.000	0.000	0.000
394	A	409	GLN	0	-0.016	-0.017	38.006	0.000	0.000	0.000	0.000	0.000	0.000
395	A	410	SER	0	0.036	0.011	41.118	0.000	0.000	0.000	0.000	0.000	0.000
396	A	411	TYR	0	-0.060	-0.038	42.633	0.001	0.001	0.000	0.000	0.000	0.000
397	A	412	THR	0	-0.004	-0.011	38.195	0.001	0.001	0.000	0.000	0.000	0.000
398	A	413	ALA	0	0.016	0.021	39.310	0.001	0.001	0.000	0.000	0.000	0.000
399	A	414	GLY	0	-0.068	-0.051	40.739	0.000	0.000	0.000	0.000	0.000	0.000
400	A	415	GLU	-1	-0.909	-0.946	43.552	0.011	0.011	0.000	0.000	0.000	0.000
401	A	416	THR	0	-0.052	-0.026	46.404	0.000	0.000	0.000	0.000	0.000	0.000
402	A	417	PHE	0	0.033	0.020	48.335	0.000	0.000	0.000	0.000	0.000	0.000
403	A	418	GLN	0	-0.011	-0.008	50.854	0.000	0.000	0.000	0.000	0.000	0.000
404	A	419	ARG	1	0.765	0.838	50.970	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	420	ASP	-1	-0.829	-0.897	56.065	0.008	0.008	0.000	0.000	0.000	0.000
406	A	421	GLY	0	0.060	0.021	59.574	0.000	0.000	0.000	0.000	0.000	0.000
407	A	422	ASN	0	-0.092	-0.066	60.248	0.000	0.000	0.000	0.000	0.000	0.000
408	A	423	GLN	0	0.056	0.035	58.044	0.000	0.000	0.000	0.000	0.000	0.000
409	A	424	GLY	0	0.026	0.024	57.915	0.000	0.000	0.000	0.000	0.000	0.000
410	A	425	TRP	0	0.004	-0.016	51.526	0.000	0.000	0.000	0.000	0.000	0.000
411	A	426	VAL	0	0.034	0.023	52.093	0.000	0.000	0.000	0.000	0.000	0.000
412	A	427	LEU	0	0.017	0.022	46.606	0.001	0.001	0.000	0.000	0.000	0.000
413	A	428	LEU	0	-0.027	-0.021	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
414	A	429	VAL	0	0.031	0.010	46.179	0.001	0.001	0.000	0.000	0.000	0.000
415	A	430	LEU	0	-0.039	-0.013	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	431	ASP	-1	-0.794	-0.881	44.017	0.014	0.014	0.000	0.000	0.000	0.000
417	A	432	LYS	1	0.907	0.923	44.473	-0.015	-0.015	0.000	0.000	0.000	0.000
418	A	433	ILE	0	-0.046	-0.020	39.272	0.001	0.001	0.000	0.000	0.000	0.000
419	A	434	PRO	0	0.007	0.027	42.624	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	435	VAL	0	-0.027	-0.020	40.956	0.001	0.001	0.000	0.000	0.000	0.000
421	A	436	GLY	0	0.046	0.001	42.151	0.001	0.001	0.000	0.000	0.000	0.000
422	A	437	PHE	0	0.024	0.029	44.625	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	438	GLY	0	0.008	0.017	47.677	0.000	0.000	0.000	0.000	0.000	0.000
424	A	439	LYS	1	0.857	0.941	50.144	-0.012	-0.012	0.000	0.000	0.000	0.000
425	A	440	GLN	0	0.000	0.002	53.658	0.000	0.000	0.000	0.000	0.000	0.000
426	A	441	VAL	0	-0.057	-0.032	56.047	0.000	0.000	0.000	0.000	0.000	0.000
427	A	442	LYS	1	0.950	0.954	58.647	-0.008	-0.008	0.000	0.000	0.000	0.000
428	A	443	GLY	0	0.033	0.036	59.324	0.000	0.000	0.000	0.000	0.000	0.000
429	A	444	THR	0	-0.027	0.003	54.822	0.000	0.000	0.000	0.000	0.000	0.000
430	A	445	VAL	0	0.004	0.006	50.684	0.000	0.000	0.000	0.000	0.000	0.000
431	A	446	LYS	1	0.941	0.960	51.474	-0.010	-0.010	0.000	0.000	0.000	0.000
432	A	447	ASN	0	-0.038	-0.031	44.628	0.001	0.001	0.000	0.000	0.000	0.000
433	A	448	PHE	0	-0.032	-0.027	46.882	0.000	0.000	0.000	0.000	0.000	0.000
434	A	449	PHE	0	0.055	0.063	37.467	0.001	0.001	0.000	0.000	0.000	0.000
435	A	450	PRO	0	0.035	0.014	39.786	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	451	LYS	1	0.979	0.966	40.175	-0.016	-0.016	0.000	0.000	0.000	0.000
437	A	452	GLY	0	-0.035	-0.011	37.608	0.000	0.000	0.000	0.000	0.000	0.000
438	A	453	LEU	0	-0.008	-0.005	34.811	0.002	0.002	0.000	0.000	0.000	0.000
439	A	454	ARG	1	0.814	0.944	36.053	-0.018	-0.018	0.000	0.000	0.000	0.000
440	A	455	PHE	0	-0.030	-0.001	33.823	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:7:THR)