FMO DATABASE

FMODB ID: 5RMYZ

Calculation Name: 2CIN-A-Xray547

Preferred Name: Probable L-lysine-epsilon aminotransferase

Target Type: SINGLE PROTEIN

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CIN

Chain ID: A

ChEMBL ID: CHEMBL2259247

UniProt ID: P9WQ77

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	435
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-7690479.428555
FMO2-HF: Nuclear repulsion	7522881.482915
FMO2-HF: Total energy	-167597.945639
FMO2-MP2: Total energy	-168085.89978

3D Structure Molmil

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:15:THR)

Summations of interaction energy for fragment #1(A:15: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.
-69.52	-65.32	1.445	-1.898	-3.746	-0.011

Interaction energy analysis for fragmet #1(A:15:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.898

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	17	PRO	0	0.076	0.023	3.442	-3.934	-1.860	0.011	-0.978	-1.108	-0.004
5	A	19	ARG	1	0.826	0.902	2.651	45.941	47.125	0.383	-0.451	-1.115	-0.004
6	A	20	VAL	0	-0.046	-0.015	3.301	-4.219	-3.668	0.008	-0.128	-0.431	-0.001
7	A	21	HIS	0	0.039	0.008	4.648	0.917	0.976	-0.001	-0.003	-0.055	0.000
9	A	23	VAL	0	-0.059	-0.044	2.239	0.539	0.871	1.044	-0.338	-1.037	-0.002
4	A	18	ASP	-1	-0.797	-0.878	6.022	-37.681	-37.681	0.000	0.000	0.000	0.000
8	A	22	GLU	-1	-0.800	-0.869	6.460	-33.103	-33.103	0.000	0.000	0.000	0.000
10	A	24	LEU	0	0.021	0.008	5.464	2.763	2.763	0.000	0.000	0.000	0.000
11	A	25	GLY	0	0.050	0.027	8.190	2.324	2.324	0.000	0.000	0.000	0.000
12	A	26	ARG	1	0.799	0.896	6.078	33.362	33.362	0.000	0.000	0.000	0.000
13	A	27	SER	0	-0.041	-0.020	9.409	1.283	1.283	0.000	0.000	0.000	0.000
14	A	28	MET	0	-0.053	-0.023	10.808	1.068	1.068	0.000	0.000	0.000	0.000
15	A	29	LEU	0	-0.007	0.010	13.737	-0.121	-0.121	0.000	0.000	0.000	0.000
16	A	30	VAL	0	-0.026	-0.026	11.103	-0.676	-0.676	0.000	0.000	0.000	0.000
17	A	31	ASP	-1	-0.917	-0.954	14.118	-15.585	-15.585	0.000	0.000	0.000	0.000
18	A	32	GLY	0	-0.019	0.000	14.976	0.690	0.690	0.000	0.000	0.000	0.000
19	A	33	LEU	0	-0.021	-0.015	15.510	0.418	0.418	0.000	0.000	0.000	0.000
20	A	34	ASP	-1	-0.832	-0.925	13.881	-18.084	-18.084	0.000	0.000	0.000	0.000
21	A	35	ILE	0	-0.069	-0.017	12.895	-1.426	-1.426	0.000	0.000	0.000	0.000
22	A	36	VAL	0	-0.016	-0.007	7.097	-1.108	-1.108	0.000	0.000	0.000	0.000
23	A	37	LEU	0	0.002	0.005	10.287	0.542	0.542	0.000	0.000	0.000	0.000
24	A	38	ASP	-1	-0.771	-0.874	11.026	-24.910	-24.910	0.000	0.000	0.000	0.000
25	A	39	LEU	0	0.022	0.003	10.522	1.907	1.907	0.000	0.000	0.000	0.000
26	A	40	THR	0	-0.032	0.002	13.169	1.157	1.157	0.000	0.000	0.000	0.000
27	A	41	ARG	1	0.836	0.883	12.537	23.347	23.347	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.017	-0.003	16.020	0.912	0.912	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.013	0.000	18.652	-0.130	-0.130	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.026	0.025	22.214	0.360	0.360	0.000	0.000	0.000	0.000
31	A	45	SER	0	-0.029	-0.039	24.021	-0.436	-0.436	0.000	0.000	0.000	0.000
32	A	46	TYR	0	-0.010	0.004	22.345	0.068	0.068	0.000	0.000	0.000	0.000
33	A	47	LEU	0	0.015	0.012	17.455	-0.612	-0.612	0.000	0.000	0.000	0.000
34	A	48	VAL	0	-0.033	-0.025	15.513	0.659	0.659	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.721	-0.830	12.933	-23.504	-23.504	0.000	0.000	0.000	0.000
36	A	50	ALA	0	-0.045	-0.034	9.939	0.539	0.539	0.000	0.000	0.000	0.000
37	A	51	ILE	0	-0.060	-0.018	9.298	-1.625	-1.625	0.000	0.000	0.000	0.000
38	A	52	THR	0	-0.017	-0.048	11.712	1.130	1.130	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.004	0.018	15.102	0.998	0.998	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.913	0.967	16.902	14.382	14.382	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.889	0.929	18.501	15.435	15.435	0.000	0.000	0.000	0.000
42	A	56	TYR	0	0.013	0.008	18.176	0.227	0.227	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.018	-0.002	21.719	-0.210	-0.210	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.810	-0.909	22.474	-13.370	-13.370	0.000	0.000	0.000	0.000
45	A	59	MET	0	-0.021	-0.002	24.263	0.580	0.580	0.000	0.000	0.000	0.000
46	A	60	PHE	0	0.028	0.011	18.786	0.230	0.230	0.000	0.000	0.000	0.000
47	A	61	THR	0	-0.007	-0.029	22.848	0.083	0.083	0.000	0.000	0.000	0.000
48	A	62	PHE	0	0.003	-0.007	16.463	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	63	VAL	0	-0.006	0.011	20.767	0.202	0.202	0.000	0.000	0.000	0.000
50	A	64	ALA	0	0.019	0.005	23.542	0.383	0.383	0.000	0.000	0.000	0.000
51	A	65	SER	0	-0.083	-0.039	22.044	0.297	0.297	0.000	0.000	0.000	0.000
52	A	66	SER	0	0.002	-0.003	22.454	0.240	0.240	0.000	0.000	0.000	0.000
53	A	67	ALA	0	0.042	0.009	24.436	0.329	0.329	0.000	0.000	0.000	0.000
54	A	68	LEU	0	0.018	0.009	26.323	0.308	0.308	0.000	0.000	0.000	0.000
55	A	69	GLY	0	0.033	0.033	24.110	0.092	0.092	0.000	0.000	0.000	0.000
56	A	70	MET	0	-0.025	-0.011	16.465	-0.253	-0.253	0.000	0.000	0.000	0.000
57	A	71	ASN	0	-0.074	-0.041	17.466	0.609	0.609	0.000	0.000	0.000	0.000
58	A	72	PRO	0	0.063	0.037	21.757	0.260	0.260	0.000	0.000	0.000	0.000
59	A	73	PRO	0	0.092	0.022	25.626	-0.073	-0.073	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.020	0.020	27.225	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	75	LEU	0	-0.027	-0.004	24.473	0.074	0.074	0.000	0.000	0.000	0.000
62	A	76	VAL	0	-0.039	-0.013	21.712	-0.338	-0.338	0.000	0.000	0.000	0.000
63	A	77	ASP	-1	-0.857	-0.945	24.027	-12.202	-12.202	0.000	0.000	0.000	0.000
64	A	78	ASP	-1	-0.814	-0.877	26.950	-10.224	-10.224	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.846	0.899	24.440	11.872	11.872	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.921	-0.937	27.931	-9.465	-9.465	0.000	0.000	0.000	0.000
67	A	81	PHE	0	0.005	-0.015	24.166	-0.309	-0.309	0.000	0.000	0.000	0.000
68	A	82	HIS	0	-0.057	-0.035	22.785	-0.496	-0.496	0.000	0.000	0.000	0.000
69	A	83	ALA	0	-0.002	0.011	23.749	-0.494	-0.494	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.764	-0.862	25.865	-10.334	-10.334	0.000	0.000	0.000	0.000
71	A	85	LEU	0	-0.020	-0.015	21.116	-0.087	-0.087	0.000	0.000	0.000	0.000
72	A	86	MET	0	-0.009	0.003	18.109	-0.594	-0.594	0.000	0.000	0.000	0.000
73	A	87	GLN	0	-0.045	-0.034	22.411	-0.118	-0.118	0.000	0.000	0.000	0.000
74	A	88	ALA	0	-0.040	-0.006	24.315	0.138	0.138	0.000	0.000	0.000	0.000
75	A	89	ALA	0	-0.003	-0.011	18.868	-0.193	-0.193	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.045	-0.014	18.723	-0.783	-0.783	0.000	0.000	0.000	0.000
77	A	91	ASN	0	-0.071	-0.028	20.608	0.019	0.019	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.825	0.900	21.449	13.502	13.502	0.000	0.000	0.000	0.000
79	A	93	PRO	0	0.012	0.000	24.013	0.161	0.161	0.000	0.000	0.000	0.000
80	A	94	SER	0	-0.002	-0.011	27.856	-0.275	-0.275	0.000	0.000	0.000	0.000
81	A	95	ASN	0	-0.028	-0.019	28.115	0.412	0.412	0.000	0.000	0.000	0.000
82	A	96	SER	0	-0.012	-0.018	31.950	0.245	0.245	0.000	0.000	0.000	0.000
83	A	97	ASP	-1	-0.864	-0.920	33.834	-9.033	-9.033	0.000	0.000	0.000	0.000
84	A	98	VAL	0	-0.073	-0.027	32.383	0.223	0.223	0.000	0.000	0.000	0.000
85	A	99	TYR	0	-0.015	-0.004	33.192	-0.154	-0.154	0.000	0.000	0.000	0.000
86	A	100	SER	0	0.027	0.002	31.879	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	101	VAL	0	0.038	0.010	34.404	0.083	0.083	0.000	0.000	0.000	0.000
88	A	102	ALA	0	0.005	0.006	29.888	0.066	0.066	0.000	0.000	0.000	0.000
89	A	103	MET	0	0.006	0.007	32.037	-0.104	-0.104	0.000	0.000	0.000	0.000
90	A	104	ALA	0	-0.008	-0.002	33.260	0.092	0.092	0.000	0.000	0.000	0.000
91	A	105	ARG	1	0.875	0.915	33.043	9.434	9.434	0.000	0.000	0.000	0.000
92	A	106	PHE	0	-0.003	-0.005	30.931	-0.048	-0.048	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.000	-0.001	33.648	0.094	0.094	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.907	-0.949	36.530	-7.960	-7.960	0.000	0.000	0.000	0.000
95	A	109	THR	0	-0.046	-0.024	34.619	0.117	0.117	0.000	0.000	0.000	0.000
96	A	110	PHE	0	0.035	0.004	32.773	0.041	0.041	0.000	0.000	0.000	0.000
97	A	111	ALA	0	0.000	-0.018	36.380	0.127	0.127	0.000	0.000	0.000	0.000
98	A	112	ARG	1	0.822	0.911	38.656	8.257	8.257	0.000	0.000	0.000	0.000
99	A	113	VAL	0	-0.028	-0.008	36.552	0.125	0.125	0.000	0.000	0.000	0.000
100	A	114	LEU	0	-0.046	-0.034	33.793	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	115	GLY	0	0.016	0.025	38.465	0.035	0.035	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.801	-0.875	41.142	-6.846	-6.846	0.000	0.000	0.000	0.000
103	A	117	PRO	0	-0.025	-0.014	44.317	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	118	ALA	0	0.010	0.007	47.473	0.114	0.114	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.081	-0.036	42.633	0.026	0.026	0.000	0.000	0.000	0.000
106	A	120	PRO	0	0.042	0.018	43.124	-0.192	-0.192	0.000	0.000	0.000	0.000
107	A	121	HIS	1	0.774	0.862	42.859	6.783	6.783	0.000	0.000	0.000	0.000
108	A	122	LEU	0	0.037	0.020	37.674	-0.107	-0.107	0.000	0.000	0.000	0.000
109	A	123	PHE	0	-0.017	-0.008	34.089	0.031	0.031	0.000	0.000	0.000	0.000
110	A	124	PHE	0	0.011	0.005	31.269	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	125	VAL	0	-0.025	-0.014	29.078	0.027	0.027	0.000	0.000	0.000	0.000
112	A	126	GLU	-1	-0.794	-0.882	22.962	-13.534	-13.534	0.000	0.000	0.000	0.000
113	A	127	GLY	0	0.033	0.009	25.287	0.085	0.085	0.000	0.000	0.000	0.000
114	A	128	GLY	0	0.043	0.001	26.051	0.366	0.366	0.000	0.000	0.000	0.000
115	A	129	ALA	0	-0.002	0.003	28.145	0.314	0.314	0.000	0.000	0.000	0.000
116	A	130	LEU	0	0.058	0.023	28.238	0.320	0.320	0.000	0.000	0.000	0.000
117	A	131	ALA	0	-0.023	0.022	30.891	0.267	0.267	0.000	0.000	0.000	0.000
118	A	132	VAL	0	0.055	0.024	32.784	0.313	0.313	0.000	0.000	0.000	0.000
119	A	133	GLU	-1	-0.801	-0.877	33.200	-8.970	-8.970	0.000	0.000	0.000	0.000
120	A	134	ASN	0	-0.036	-0.038	33.475	0.408	0.408	0.000	0.000	0.000	0.000
121	A	135	ALA	0	0.047	0.032	36.727	0.223	0.223	0.000	0.000	0.000	0.000
122	A	136	LEU	0	-0.036	-0.012	37.459	0.213	0.213	0.000	0.000	0.000	0.000
123	A	137	LYS	1	0.898	0.949	36.380	8.593	8.593	0.000	0.000	0.000	0.000
124	A	138	ALA	0	0.008	0.005	40.841	0.177	0.177	0.000	0.000	0.000	0.000
125	A	139	ALA	0	0.029	0.017	42.814	0.186	0.186	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.013	-0.008	40.668	0.114	0.114	0.000	0.000	0.000	0.000
127	A	141	ASP	-1	-0.818	-0.890	44.876	-6.603	-6.603	0.000	0.000	0.000	0.000
128	A	142	TRP	0	-0.015	-0.009	46.610	0.114	0.114	0.000	0.000	0.000	0.000
129	A	143	LYS	1	0.841	0.934	48.421	6.046	6.046	0.000	0.000	0.000	0.000
130	A	144	SER	0	-0.040	-0.021	49.485	0.149	0.149	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.829	0.883	48.251	6.504	6.504	0.000	0.000	0.000	0.000
132	A	146	HIS	0	0.043	0.023	52.526	0.170	0.170	0.000	0.000	0.000	0.000
133	A	147	ASN	0	-0.053	-0.035	53.501	0.190	0.190	0.000	0.000	0.000	0.000
134	A	148	GLN	0	0.030	0.022	55.089	0.051	0.051	0.000	0.000	0.000	0.000
135	A	149	ALA	0	-0.053	-0.030	56.800	0.117	0.117	0.000	0.000	0.000	0.000
136	A	150	HIS	1	0.805	0.888	57.916	5.493	5.493	0.000	0.000	0.000	0.000
137	A	151	GLY	0	-0.022	-0.001	60.691	0.074	0.074	0.000	0.000	0.000	0.000
138	A	152	ILE	0	-0.056	-0.015	57.084	0.051	0.051	0.000	0.000	0.000	0.000
139	A	153	ASP	-1	-0.848	-0.934	56.107	-5.701	-5.701	0.000	0.000	0.000	0.000
140	A	154	PRO	0	0.011	0.009	53.082	-0.067	-0.067	0.000	0.000	0.000	0.000
141	A	155	ALA	0	-0.047	-0.008	51.560	-0.160	-0.160	0.000	0.000	0.000	0.000
142	A	156	LEU	0	-0.054	-0.009	51.144	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	157	GLY	0	0.012	-0.006	49.767	0.031	0.031	0.000	0.000	0.000	0.000
144	A	158	THR	0	-0.082	-0.052	46.179	-0.192	-0.192	0.000	0.000	0.000	0.000
145	A	159	GLN	0	-0.015	-0.020	45.045	-0.223	-0.223	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.017	0.003	41.183	0.033	0.033	0.000	0.000	0.000	0.000
147	A	161	LEU	0	0.037	0.035	44.308	-0.041	-0.041	0.000	0.000	0.000	0.000
148	A	162	HIS	0	0.009	0.020	40.241	-0.257	-0.257	0.000	0.000	0.000	0.000
149	A	163	LEU	0	0.059	0.034	41.287	0.111	0.111	0.000	0.000	0.000	0.000
150	A	164	ARG	1	0.881	0.926	40.775	6.520	6.520	0.000	0.000	0.000	0.000
151	A	165	GLY	0	-0.052	-0.027	37.834	0.018	0.018	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.011	0.013	37.018	-0.134	-0.134	0.000	0.000	0.000	0.000
153	A	167	PHE	0	-0.091	-0.070	27.661	-0.246	-0.246	0.000	0.000	0.000	0.000
154	A	168	HIS	0	0.042	0.005	33.203	0.179	0.179	0.000	0.000	0.000	0.000
155	A	169	GLY	0	-0.014	-0.016	29.243	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.946	0.965	25.047	11.631	11.631	0.000	0.000	0.000	0.000
157	A	171	SER	0	-0.019	-0.019	28.422	-0.264	-0.264	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.032	0.012	30.233	0.160	0.160	0.000	0.000	0.000	0.000
159	A	173	TYR	0	0.047	0.017	33.470	0.156	0.156	0.000	0.000	0.000	0.000
160	A	174	THR	0	0.021	0.002	31.772	0.060	0.060	0.000	0.000	0.000	0.000
161	A	175	LEU	0	-0.024	0.001	30.142	0.056	0.056	0.000	0.000	0.000	0.000
162	A	176	SER	0	-0.015	-0.007	33.943	0.182	0.182	0.000	0.000	0.000	0.000
163	A	177	LEU	0	-0.021	0.009	36.363	0.182	0.182	0.000	0.000	0.000	0.000
164	A	178	THR	0	-0.015	-0.028	31.411	0.137	0.137	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.096	-0.062	34.809	0.153	0.153	0.000	0.000	0.000	0.000
166	A	180	THR	0	0.030	0.031	32.477	0.046	0.046	0.000	0.000	0.000	0.000
167	A	181	LYS	1	0.936	0.972	30.381	9.616	9.616	0.000	0.000	0.000	0.000
168	A	182	PRO	0	0.070	0.026	32.360	-0.172	-0.172	0.000	0.000	0.000	0.000
169	A	183	THR	0	0.000	-0.009	27.445	0.139	0.139	0.000	0.000	0.000	0.000
170	A	184	ILE	0	-0.073	-0.024	28.291	-0.370	-0.370	0.000	0.000	0.000	0.000
171	A	185	THR	0	0.042	0.023	29.801	-0.037	-0.037	0.000	0.000	0.000	0.000
172	A	186	ALA	0	-0.002	0.008	32.384	0.267	0.267	0.000	0.000	0.000	0.000
173	A	187	ARG	1	0.930	0.954	32.077	8.697	8.697	0.000	0.000	0.000	0.000
174	A	188	PHE	0	0.029	0.039	27.992	0.053	0.053	0.000	0.000	0.000	0.000
175	A	189	PRO	0	-0.010	0.004	33.959	0.201	0.201	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.830	0.897	35.815	8.181	8.181	0.000	0.000	0.000	0.000
177	A	191	PHE	0	0.028	0.012	38.750	0.127	0.127	0.000	0.000	0.000	0.000
178	A	192	ASP	-1	-0.867	-0.922	41.935	-6.654	-6.654	0.000	0.000	0.000	0.000
179	A	193	TRP	0	0.006	-0.003	39.050	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	194	PRO	0	0.008	0.014	44.658	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	195	ARG	1	0.851	0.913	39.285	7.519	7.519	0.000	0.000	0.000	0.000
182	A	196	ILE	0	0.011	0.005	45.167	0.104	0.104	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.820	-0.896	45.272	-6.694	-6.694	0.000	0.000	0.000	0.000
184	A	198	ALA	0	0.001	0.004	43.124	0.028	0.028	0.000	0.000	0.000	0.000
185	A	199	PRO	0	-0.013	0.012	45.151	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	200	TYR	0	-0.040	-0.023	43.022	0.022	0.022	0.000	0.000	0.000	0.000
187	A	201	MET	0	0.007	-0.002	45.230	0.142	0.142	0.000	0.000	0.000	0.000
188	A	202	ARG	1	0.876	0.937	44.801	6.502	6.502	0.000	0.000	0.000	0.000
189	A	203	PRO	0	0.013	0.016	45.422	0.140	0.140	0.000	0.000	0.000	0.000
190	A	204	GLY	0	-0.007	-0.013	48.362	0.036	0.036	0.000	0.000	0.000	0.000
191	A	205	LEU	0	-0.037	-0.010	50.563	0.097	0.097	0.000	0.000	0.000	0.000
192	A	206	ASP	-1	-0.853	-0.937	52.941	-5.515	-5.515	0.000	0.000	0.000	0.000
193	A	207	GLU	-1	-0.869	-0.936	55.089	-5.749	-5.749	0.000	0.000	0.000	0.000
194	A	208	PRO	0	-0.021	-0.012	56.560	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	209	ALA	0	0.016	0.018	55.318	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	210	MET	0	-0.025	-0.011	48.919	-0.093	-0.093	0.000	0.000	0.000	0.000
197	A	211	ALA	0	0.034	0.020	53.387	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	212	ALA	0	-0.012	-0.008	55.847	0.013	0.013	0.000	0.000	0.000	0.000
199	A	213	LEU	0	-0.035	-0.016	49.126	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	214	GLU	-1	-0.797	-0.887	50.626	-6.153	-6.153	0.000	0.000	0.000	0.000
201	A	215	ALA	0	0.007	0.008	52.530	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	216	GLU	-1	-0.778	-0.863	52.811	-5.690	-5.690	0.000	0.000	0.000	0.000
203	A	217	ALA	0	-0.022	-0.006	49.445	-0.025	-0.025	0.000	0.000	0.000	0.000
204	A	218	LEU	0	0.040	0.007	51.386	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	219	ARG	1	0.845	0.918	53.704	5.628	5.628	0.000	0.000	0.000	0.000
206	A	220	GLN	0	-0.105	-0.076	49.863	-0.093	-0.093	0.000	0.000	0.000	0.000
207	A	221	ALA	0	0.010	0.002	50.615	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.762	0.844	51.787	5.323	5.323	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.013	0.010	55.002	0.042	0.042	0.000	0.000	0.000	0.000
210	A	224	ALA	0	-0.031	0.000	50.706	0.017	0.017	0.000	0.000	0.000	0.000
211	A	225	PHE	0	0.040	0.002	50.510	-0.035	-0.035	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.872	-0.937	54.276	-5.213	-5.213	0.000	0.000	0.000	0.000
213	A	227	THR	0	-0.103	-0.068	55.036	0.046	0.046	0.000	0.000	0.000	0.000
214	A	228	ARG	1	0.750	0.872	48.511	6.271	6.271	0.000	0.000	0.000	0.000
215	A	229	PRO	0	0.047	0.032	53.773	-0.079	-0.079	0.000	0.000	0.000	0.000
216	A	230	HIS	0	0.020	-0.009	54.885	-0.072	-0.072	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.683	-0.819	50.338	-6.355	-6.355	0.000	0.000	0.000	0.000
218	A	232	ILE	0	-0.067	-0.019	48.002	-0.179	-0.179	0.000	0.000	0.000	0.000
219	A	233	ALA	0	0.010	0.008	46.236	0.092	0.092	0.000	0.000	0.000	0.000
220	A	234	CYS	0	-0.062	-0.030	43.787	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	235	PHE	0	0.042	0.023	45.123	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	236	VAL	0	-0.029	-0.013	38.779	-0.078	-0.078	0.000	0.000	0.000	0.000
223	A	237	ALA	0	0.033	0.009	40.280	0.020	0.020	0.000	0.000	0.000	0.000
224	A	238	GLU	-1	-0.821	-0.910	34.607	-8.805	-8.805	0.000	0.000	0.000	0.000
225	A	239	PRO	0	-0.012	0.004	37.763	0.154	0.154	0.000	0.000	0.000	0.000
226	A	240	ILE	0	0.010	-0.009	37.316	0.156	0.156	0.000	0.000	0.000	0.000
227	A	241	GLN	0	-0.012	0.017	36.468	-0.109	-0.109	0.000	0.000	0.000	0.000
228	A	242	GLY	0	0.034	0.027	32.550	0.010	0.010	0.000	0.000	0.000	0.000
229	A	243	GLU	-1	-0.788	-0.878	28.599	-10.522	-10.522	0.000	0.000	0.000	0.000
230	A	244	GLY	0	-0.017	-0.023	31.752	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	245	GLY	0	-0.039	-0.017	34.593	0.195	0.195	0.000	0.000	0.000	0.000
232	A	246	ASP	-1	-0.731	-0.843	33.630	-8.973	-8.973	0.000	0.000	0.000	0.000
233	A	247	ARG	1	0.861	0.953	36.394	7.936	7.936	0.000	0.000	0.000	0.000
234	A	248	HIS	0	0.045	0.014	38.407	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	249	PHE	0	0.017	0.001	41.250	0.107	0.107	0.000	0.000	0.000	0.000
236	A	250	ARG	1	0.833	0.885	45.368	5.870	5.870	0.000	0.000	0.000	0.000
237	A	251	PRO	0	-0.005	-0.008	48.550	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	252	GLU	-1	-0.851	-0.928	49.500	-5.986	-5.986	0.000	0.000	0.000	0.000
239	A	253	PHE	0	0.014	0.009	45.689	0.039	0.039	0.000	0.000	0.000	0.000
240	A	254	PHE	0	-0.002	-0.018	42.850	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	255	ALA	0	0.029	0.024	48.678	0.001	0.001	0.000	0.000	0.000	0.000
242	A	256	ALA	0	0.052	0.028	52.020	0.046	0.046	0.000	0.000	0.000	0.000
243	A	257	MET	0	-0.045	-0.023	48.141	0.075	0.075	0.000	0.000	0.000	0.000
244	A	258	ARG	1	0.783	0.865	48.381	6.303	6.303	0.000	0.000	0.000	0.000
245	A	259	GLU	-1	-0.944	-0.967	51.332	-5.494	-5.494	0.000	0.000	0.000	0.000
246	A	260	LEU	0	0.002	0.002	52.479	0.057	0.057	0.000	0.000	0.000	0.000
247	A	261	CYS	0	-0.087	-0.054	49.723	-0.041	-0.041	0.000	0.000	0.000	0.000
248	A	262	ASP	-1	-0.754	-0.851	52.144	-5.959	-5.959	0.000	0.000	0.000	0.000
249	A	263	GLU	-1	-0.824	-0.868	54.558	-5.262	-5.262	0.000	0.000	0.000	0.000
250	A	264	PHE	0	-0.054	-0.023	54.443	0.086	0.086	0.000	0.000	0.000	0.000
251	A	265	ASP	-1	-0.862	-0.914	54.475	-5.628	-5.628	0.000	0.000	0.000	0.000
252	A	266	ALA	0	-0.007	0.000	49.511	-0.078	-0.078	0.000	0.000	0.000	0.000
253	A	267	LEU	0	0.006	0.010	45.745	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	268	LEU	0	0.003	0.010	44.657	-0.054	-0.054	0.000	0.000	0.000	0.000
255	A	269	ILE	0	-0.034	-0.028	38.435	-0.057	-0.057	0.000	0.000	0.000	0.000
256	A	270	PHE	0	0.034	0.015	39.985	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	271	ASP	-1	-0.841	-0.923	33.917	-9.260	-9.260	0.000	0.000	0.000	0.000
258	A	272	GLU	-1	-0.702	-0.844	35.573	-8.123	-8.123	0.000	0.000	0.000	0.000
259	A	273	VAL	0	-0.084	-0.028	29.204	-0.302	-0.302	0.000	0.000	0.000	0.000
260	A	274	GLN	0	-0.062	-0.040	29.923	-0.376	-0.376	0.000	0.000	0.000	0.000
261	A	275	THR	0	0.016	-0.023	31.503	-0.139	-0.139	0.000	0.000	0.000	0.000
262	A	276	GLY	0	0.037	0.020	33.976	0.158	0.158	0.000	0.000	0.000	0.000
263	A	277	CYS	0	-0.040	-0.023	31.730	-0.298	-0.298	0.000	0.000	0.000	0.000
264	A	278	GLY	0	0.053	0.015	32.972	-0.260	-0.260	0.000	0.000	0.000	0.000
265	A	279	LEU	0	-0.056	-0.014	30.931	0.049	0.049	0.000	0.000	0.000	0.000
266	A	280	THR	0	0.014	-0.009	34.144	0.120	0.120	0.000	0.000	0.000	0.000
267	A	281	GLY	0	-0.008	0.004	37.469	0.235	0.235	0.000	0.000	0.000	0.000
268	A	282	THR	0	-0.024	-0.018	39.067	0.164	0.164	0.000	0.000	0.000	0.000
269	A	283	ALA	0	0.009	0.016	37.656	-0.222	-0.222	0.000	0.000	0.000	0.000
270	A	284	TRP	0	-0.037	-0.035	34.438	-0.437	-0.437	0.000	0.000	0.000	0.000
271	A	285	ALA	0	0.017	0.015	38.804	0.161	0.161	0.000	0.000	0.000	0.000
272	A	286	TYR	0	-0.038	-0.062	40.443	0.101	0.101	0.000	0.000	0.000	0.000
273	A	287	GLN	0	0.025	0.008	41.925	0.078	0.078	0.000	0.000	0.000	0.000
274	A	288	GLN	0	-0.054	-0.026	41.453	0.243	0.243	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.073	-0.048	43.245	0.057	0.057	0.000	0.000	0.000	0.000
276	A	290	ASP	-1	-0.893	-0.942	47.166	-6.054	-6.054	0.000	0.000	0.000	0.000
277	A	291	VAL	0	-0.015	0.010	47.304	0.106	0.106	0.000	0.000	0.000	0.000
278	A	292	ALA	0	0.031	0.015	46.732	-0.173	-0.173	0.000	0.000	0.000	0.000
279	A	293	PRO	0	-0.004	0.012	43.129	0.104	0.104	0.000	0.000	0.000	0.000
280	A	294	ASP	-1	-0.709	-0.853	45.839	-6.337	-6.337	0.000	0.000	0.000	0.000
281	A	295	ILE	0	-0.033	-0.020	39.136	-0.063	-0.063	0.000	0.000	0.000	0.000
282	A	296	VAL	0	0.008	0.016	37.436	0.014	0.014	0.000	0.000	0.000	0.000
283	A	297	ALA	0	0.000	0.008	34.425	-0.105	-0.105	0.000	0.000	0.000	0.000
284	A	298	PHE	0	0.028	0.006	31.657	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	299	GLY	0	0.066	-0.011	28.757	-0.153	-0.153	0.000	0.000	0.000	0.000
286	A	300	LYS	1	0.897	0.958	25.397	11.192	11.192	0.000	0.000	0.000	0.000
287	A	301	LYS	1	0.916	0.976	25.805	10.351	10.351	0.000	0.000	0.000	0.000
288	A	302	THR	0	0.007	-0.009	27.849	-0.072	-0.072	0.000	0.000	0.000	0.000
289	A	303	GLN	0	-0.052	0.003	22.864	-0.584	-0.584	0.000	0.000	0.000	0.000
290	A	304	VAL	0	0.012	0.013	25.331	-0.267	-0.267	0.000	0.000	0.000	0.000
291	A	305	CYS	0	-0.096	-0.011	26.584	0.167	0.167	0.000	0.000	0.000	0.000
292	A	306	GLY	0	0.054	0.005	29.235	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	307	VAL	0	-0.023	-0.009	32.915	0.011	0.011	0.000	0.000	0.000	0.000
294	A	308	MET	0	-0.005	0.016	36.590	-0.066	-0.066	0.000	0.000	0.000	0.000
295	A	309	ALA	0	0.037	0.009	39.784	0.045	0.045	0.000	0.000	0.000	0.000
296	A	310	GLY	0	0.021	0.008	43.063	0.004	0.004	0.000	0.000	0.000	0.000
297	A	311	ARG	1	0.756	0.858	46.865	6.150	6.150	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.825	0.894	49.938	5.829	5.829	0.000	0.000	0.000	0.000
299	A	313	VAL	0	-0.042	-0.013	45.467	0.043	0.043	0.000	0.000	0.000	0.000
300	A	314	ASP	-1	-0.843	-0.913	48.793	-6.515	-6.515	0.000	0.000	0.000	0.000
301	A	315	GLU	-1	-0.875	-0.915	51.042	-5.680	-5.680	0.000	0.000	0.000	0.000
302	A	316	VAL	0	-0.054	-0.002	50.904	0.101	0.101	0.000	0.000	0.000	0.000
303	A	317	ALA	0	0.015	0.001	51.226	-0.125	-0.125	0.000	0.000	0.000	0.000
304	A	318	ASP	-1	-0.873	-0.926	50.870	-6.135	-6.135	0.000	0.000	0.000	0.000
305	A	319	ASN	0	0.047	0.016	46.622	-0.252	-0.252	0.000	0.000	0.000	0.000
306	A	320	VAL	0	-0.008	-0.018	41.945	-0.060	-0.060	0.000	0.000	0.000	0.000
307	A	321	PHE	0	-0.015	-0.015	39.597	-0.206	-0.206	0.000	0.000	0.000	0.000
308	A	322	ALA	0	-0.029	0.004	43.934	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	323	VAL	0	-0.023	-0.006	46.327	0.055	0.055	0.000	0.000	0.000	0.000
310	A	324	PRO	0	0.018	-0.004	43.398	-0.172	-0.172	0.000	0.000	0.000	0.000
311	A	325	SER	0	-0.036	-0.026	40.087	0.016	0.016	0.000	0.000	0.000	0.000
312	A	326	ARG	1	0.830	0.928	40.673	6.952	6.952	0.000	0.000	0.000	0.000
313	A	327	LEU	0	-0.024	-0.003	37.326	-0.128	-0.128	0.000	0.000	0.000	0.000
314	A	328	ASN	0	0.033	0.004	35.066	-0.053	-0.053	0.000	0.000	0.000	0.000
315	A	329	SER	0	-0.021	-0.014	29.909	-0.257	-0.257	0.000	0.000	0.000	0.000
316	A	330	THR	0	0.017	0.010	28.046	0.210	0.210	0.000	0.000	0.000	0.000
317	A	331	TRP	0	0.029	0.002	22.743	-0.196	-0.196	0.000	0.000	0.000	0.000
318	A	332	GLY	0	0.047	0.053	28.555	0.037	0.037	0.000	0.000	0.000	0.000
319	A	333	GLY	0	0.014	0.011	27.646	0.136	0.136	0.000	0.000	0.000	0.000
320	A	334	ASN	0	-0.003	-0.023	21.091	-0.040	-0.040	0.000	0.000	0.000	0.000
321	A	335	LEU	0	0.062	0.015	25.413	0.027	0.027	0.000	0.000	0.000	0.000
322	A	336	THR	0	0.044	0.012	20.159	0.338	0.338	0.000	0.000	0.000	0.000
323	A	337	ASP	-1	-0.843	-0.911	21.825	-14.178	-14.178	0.000	0.000	0.000	0.000
324	A	338	MET	0	-0.030	0.008	24.403	0.248	0.248	0.000	0.000	0.000	0.000
325	A	339	VAL	0	-0.008	0.005	26.054	0.331	0.331	0.000	0.000	0.000	0.000
326	A	340	ARG	1	0.816	0.885	21.370	14.288	14.288	0.000	0.000	0.000	0.000
327	A	341	ALA	0	0.004	0.005	25.805	0.193	0.193	0.000	0.000	0.000	0.000
328	A	342	ARG	1	0.822	0.886	28.338	10.364	10.364	0.000	0.000	0.000	0.000
329	A	343	ARG	1	0.804	0.899	28.021	10.470	10.470	0.000	0.000	0.000	0.000
330	A	344	ILE	0	-0.001	-0.010	25.269	0.127	0.127	0.000	0.000	0.000	0.000
331	A	345	LEU	0	-0.019	-0.005	29.793	0.237	0.237	0.000	0.000	0.000	0.000
332	A	346	GLU	-1	-0.770	-0.872	33.058	-9.331	-9.331	0.000	0.000	0.000	0.000
333	A	347	VAL	0	-0.020	0.000	30.417	0.185	0.185	0.000	0.000	0.000	0.000
334	A	348	ILE	0	-0.032	-0.026	31.424	0.168	0.168	0.000	0.000	0.000	0.000
335	A	349	GLU	-1	-0.865	-0.916	34.894	-7.917	-7.917	0.000	0.000	0.000	0.000
336	A	350	ALA	0	-0.037	-0.019	36.571	0.209	0.209	0.000	0.000	0.000	0.000
337	A	351	GLU	-1	-0.953	-0.981	33.624	-9.437	-9.437	0.000	0.000	0.000	0.000
338	A	352	GLY	0	-0.003	0.010	37.546	0.058	0.058	0.000	0.000	0.000	0.000
339	A	353	LEU	0	-0.047	-0.040	32.632	0.084	0.084	0.000	0.000	0.000	0.000
340	A	354	PHE	0	0.012	0.016	35.778	-0.096	-0.096	0.000	0.000	0.000	0.000
341	A	355	GLU	-1	-0.780	-0.881	38.622	-7.176	-7.176	0.000	0.000	0.000	0.000
342	A	356	ARG	1	0.816	0.891	34.377	9.193	9.193	0.000	0.000	0.000	0.000
343	A	357	ALA	0	0.039	0.013	35.718	-0.036	-0.036	0.000	0.000	0.000	0.000
344	A	358	VAL	0	0.017	0.014	37.403	0.024	0.024	0.000	0.000	0.000	0.000
345	A	359	GLN	0	-0.068	-0.046	41.006	0.114	0.114	0.000	0.000	0.000	0.000
346	A	360	HIS	0	-0.020	-0.020	36.072	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	361	GLY	0	0.015	0.014	37.982	-0.078	-0.078	0.000	0.000	0.000	0.000
348	A	362	LYS	1	0.877	0.938	38.849	7.011	7.011	0.000	0.000	0.000	0.000
349	A	363	TYR	0	-0.064	-0.045	38.320	0.200	0.200	0.000	0.000	0.000	0.000
350	A	364	LEU	0	0.025	-0.002	34.430	0.017	0.017	0.000	0.000	0.000	0.000
351	A	365	ARG	1	0.844	0.897	38.315	7.209	7.209	0.000	0.000	0.000	0.000
352	A	366	ALA	0	0.025	0.015	40.964	0.075	0.075	0.000	0.000	0.000	0.000
353	A	367	ARG	1	0.845	0.914	38.805	7.575	7.575	0.000	0.000	0.000	0.000
354	A	368	LEU	0	-0.035	-0.015	36.369	-0.033	-0.033	0.000	0.000	0.000	0.000
355	A	369	ASP	-1	-0.815	-0.883	40.443	-6.996	-6.996	0.000	0.000	0.000	0.000
356	A	370	GLU	-1	-0.863	-0.932	43.259	-7.073	-7.073	0.000	0.000	0.000	0.000
357	A	371	LEU	0	-0.026	-0.010	37.451	0.029	0.029	0.000	0.000	0.000	0.000
358	A	372	ALA	0	0.003	-0.001	42.098	0.031	0.031	0.000	0.000	0.000	0.000
359	A	373	ALA	0	-0.046	-0.019	44.389	0.138	0.138	0.000	0.000	0.000	0.000
360	A	374	ASP	-1	-0.815	-0.883	44.070	-6.881	-6.881	0.000	0.000	0.000	0.000
361	A	375	PHE	0	-0.033	-0.021	41.107	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	376	PRO	0	0.030	0.019	44.064	-0.088	-0.088	0.000	0.000	0.000	0.000
363	A	377	ALA	0	-0.056	-0.026	46.090	0.010	0.010	0.000	0.000	0.000	0.000
364	A	378	VAL	0	-0.011	-0.016	39.639	-0.065	-0.065	0.000	0.000	0.000	0.000
365	A	379	VAL	0	-0.011	-0.006	39.189	-0.216	-0.216	0.000	0.000	0.000	0.000
366	A	380	LEU	0	0.006	0.008	41.057	0.203	0.203	0.000	0.000	0.000	0.000
367	A	381	ASP	-1	-0.899	-0.968	41.158	-7.403	-7.403	0.000	0.000	0.000	0.000
368	A	382	PRO	0	0.027	0.033	40.654	-0.196	-0.196	0.000	0.000	0.000	0.000
369	A	383	ARG	1	0.781	0.871	38.013	8.097	8.097	0.000	0.000	0.000	0.000
370	A	384	GLY	0	0.026	-0.015	38.839	-0.249	-0.249	0.000	0.000	0.000	0.000
371	A	385	ARG	1	0.889	0.943	38.503	7.382	7.382	0.000	0.000	0.000	0.000
372	A	386	GLY	0	0.037	0.033	37.831	-0.202	-0.202	0.000	0.000	0.000	0.000
373	A	387	LEU	0	0.012	-0.002	32.955	0.029	0.029	0.000	0.000	0.000	0.000
374	A	388	MET	0	-0.084	-0.013	33.490	-0.262	-0.262	0.000	0.000	0.000	0.000
375	A	389	CYS	0	-0.001	0.012	34.503	0.365	0.365	0.000	0.000	0.000	0.000
376	A	390	ALA	0	-0.009	-0.017	34.300	-0.349	-0.349	0.000	0.000	0.000	0.000
377	A	391	PHE	0	0.012	0.020	35.197	0.208	0.208	0.000	0.000	0.000	0.000
378	A	392	SER	0	-0.020	-0.028	36.349	-0.287	-0.287	0.000	0.000	0.000	0.000
379	A	393	LEU	0	-0.019	0.008	35.125	0.063	0.063	0.000	0.000	0.000	0.000
380	A	394	PRO	0	-0.004	0.001	38.869	0.030	0.030	0.000	0.000	0.000	0.000
381	A	395	THR	0	-0.027	-0.012	38.386	0.011	0.011	0.000	0.000	0.000	0.000
382	A	396	THR	0	-0.014	-0.020	33.777	-0.055	-0.055	0.000	0.000	0.000	0.000
383	A	397	ALA	0	0.004	0.014	33.592	-0.290	-0.290	0.000	0.000	0.000	0.000
384	A	398	ASP	-1	-0.749	-0.874	33.732	-8.265	-8.265	0.000	0.000	0.000	0.000
385	A	399	ARG	1	0.733	0.866	30.908	9.326	9.326	0.000	0.000	0.000	0.000
386	A	400	ASP	-1	-0.849	-0.935	29.536	-10.208	-10.208	0.000	0.000	0.000	0.000
387	A	401	GLU	-1	-0.821	-0.883	29.036	-10.532	-10.532	0.000	0.000	0.000	0.000
388	A	402	LEU	0	0.027	0.021	30.354	-0.265	-0.265	0.000	0.000	0.000	0.000
389	A	403	ILE	0	0.006	-0.008	25.576	-0.229	-0.229	0.000	0.000	0.000	0.000
390	A	404	ARG	1	0.844	0.919	25.650	9.987	9.987	0.000	0.000	0.000	0.000
391	A	405	GLN	0	0.009	0.000	26.593	-0.304	-0.304	0.000	0.000	0.000	0.000
392	A	406	LEU	0	0.001	-0.005	27.332	-0.081	-0.081	0.000	0.000	0.000	0.000
393	A	407	TRP	0	0.001	0.006	17.576	-0.185	-0.185	0.000	0.000	0.000	0.000
394	A	408	GLN	0	-0.029	-0.019	23.455	-0.209	-0.209	0.000	0.000	0.000	0.000
395	A	409	ARG	1	0.790	0.895	25.442	9.920	9.920	0.000	0.000	0.000	0.000
396	A	410	ALA	0	-0.055	-0.020	22.513	0.021	0.021	0.000	0.000	0.000	0.000
397	A	411	VAL	0	-0.020	-0.014	23.936	-0.077	-0.077	0.000	0.000	0.000	0.000
398	A	412	ILE	0	-0.003	0.001	19.701	-0.054	-0.054	0.000	0.000	0.000	0.000
399	A	413	VAL	0	0.036	0.022	23.935	0.224	0.224	0.000	0.000	0.000	0.000
400	A	414	LEU	0	-0.018	-0.009	23.191	-0.437	-0.437	0.000	0.000	0.000	0.000
401	A	415	PRO	0	0.050	0.039	26.231	0.417	0.417	0.000	0.000	0.000	0.000
402	A	416	ALA	0	-0.024	-0.006	29.085	-0.190	-0.190	0.000	0.000	0.000	0.000
403	A	417	GLY	0	-0.018	-0.009	31.744	0.166	0.166	0.000	0.000	0.000	0.000
404	A	418	ALA	0	-0.017	-0.016	33.306	-0.244	-0.244	0.000	0.000	0.000	0.000
405	A	419	ASP	-1	-0.778	-0.885	34.593	-8.270	-8.270	0.000	0.000	0.000	0.000
406	A	420	THR	0	-0.028	-0.002	34.208	0.043	0.043	0.000	0.000	0.000	0.000
407	A	421	VAL	0	0.035	0.016	30.553	-0.378	-0.378	0.000	0.000	0.000	0.000
408	A	422	ARG	1	0.714	0.821	28.438	10.569	10.569	0.000	0.000	0.000	0.000
409	A	423	PHE	0	0.004	-0.008	30.038	-0.397	-0.397	0.000	0.000	0.000	0.000
410	A	424	ARG	1	0.724	0.820	27.280	9.946	9.946	0.000	0.000	0.000	0.000
411	A	425	PRO	0	0.061	0.044	27.274	-0.471	-0.471	0.000	0.000	0.000	0.000
412	A	426	PRO	0	-0.004	0.006	26.692	0.134	0.134	0.000	0.000	0.000	0.000
413	A	427	LEU	0	0.001	-0.008	28.699	0.248	0.248	0.000	0.000	0.000	0.000
414	A	428	THR	0	-0.017	-0.012	28.374	0.334	0.334	0.000	0.000	0.000	0.000
415	A	429	VAL	0	-0.024	0.016	30.093	0.041	0.041	0.000	0.000	0.000	0.000
416	A	430	SER	0	0.018	0.002	31.385	0.440	0.440	0.000	0.000	0.000	0.000
417	A	431	THR	0	0.040	0.009	33.978	-0.152	-0.152	0.000	0.000	0.000	0.000
418	A	432	ALA	0	0.058	0.033	34.432	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	433	GLU	-1	-0.818	-0.883	29.281	-10.819	-10.819	0.000	0.000	0.000	0.000
420	A	434	ILE	0	0.002	0.004	31.710	-0.139	-0.139	0.000	0.000	0.000	0.000
421	A	435	ASP	-1	-0.820	-0.902	34.031	-8.263	-8.263	0.000	0.000	0.000	0.000
422	A	436	ALA	0	-0.025	-0.007	31.171	0.042	0.042	0.000	0.000	0.000	0.000
423	A	437	ALA	0	0.003	-0.001	30.417	-0.104	-0.104	0.000	0.000	0.000	0.000
424	A	438	ILE	0	0.003	0.004	31.693	0.043	0.043	0.000	0.000	0.000	0.000
425	A	439	ALA	0	0.007	0.005	34.471	0.156	0.156	0.000	0.000	0.000	0.000
426	A	440	ALA	0	-0.020	0.001	30.415	0.061	0.061	0.000	0.000	0.000	0.000
427	A	441	VAL	0	0.022	-0.001	32.502	0.015	0.015	0.000	0.000	0.000	0.000
428	A	442	ARG	1	0.815	0.885	34.372	7.703	7.703	0.000	0.000	0.000	0.000
429	A	443	SER	0	-0.051	-0.032	33.994	0.188	0.188	0.000	0.000	0.000	0.000
430	A	444	ALA	0	-0.040	-0.018	32.436	-0.060	-0.060	0.000	0.000	0.000	0.000
431	A	445	LEU	0	0.010	0.004	34.449	0.019	0.019	0.000	0.000	0.000	0.000
432	A	446	PRO	0	-0.004	-0.011	37.456	0.073	0.073	0.000	0.000	0.000	0.000
433	A	447	VAL	0	-0.069	-0.022	33.997	0.057	0.057	0.000	0.000	0.000	0.000
434	A	448	VAL	0	-0.087	-0.045	34.215	-0.121	-0.121	0.000	0.000	0.000	0.000
435	A	449	THR	-1	-0.945	-0.945	36.793	-7.496	-7.496	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:THR)