FMO DATABASE

FMODB ID: 5Y3VZ

Calculation Name: 3A9Y-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | phosphate ion | glycerol

Ligand 3-letter code: PLP | PO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A9Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q68FT9

Base Structure: X-ray

Registration Date: 2025-10-04

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	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6834671.477746
FMO2-HF: Nuclear repulsion	6678297.840008
FMO2-HF: Total energy	-156373.637739
FMO2-MP2: Total energy	-156825.750507

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:18:ARG)

Summations of interaction energy for fragment #1(A:18:ARG)

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.
-270.142	-264.427	1.713	-3.129	-4.298	-0.026

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.802 / q_NPA : 1.897

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	20	VAL	0	0.043	0.034	3.631	-7.001	-5.258	-0.009	-0.877	-0.857	-0.002
336	A	365	GLN	0	-0.020	-0.022	2.440	-28.702	-26.494	1.689	-1.528	-2.369	-0.019
337	A	366	THR	0	-0.130	-0.073	3.354	-24.387	-22.673	0.034	-0.712	-1.035	-0.005
338	A	367	LEU	0	0.047	0.011	4.327	-1.327	-1.277	-0.001	-0.012	-0.037	0.000
4	A	21	TYR	0	-0.069	-0.039	6.378	3.284	3.284	0.000	0.000	0.000	0.000
5	A	22	MET	0	-0.010	-0.005	9.479	2.827	2.827	0.000	0.000	0.000	0.000
6	A	23	ASP	-1	-0.685	-0.803	12.959	-32.952	-32.952	0.000	0.000	0.000	0.000
7	A	24	TYR	0	-0.022	0.001	11.012	2.031	2.031	0.000	0.000	0.000	0.000
8	A	25	ASN	0	0.003	0.007	16.558	1.549	1.549	0.000	0.000	0.000	0.000
9	A	26	ALA	0	-0.032	0.007	17.639	1.883	1.883	0.000	0.000	0.000	0.000
10	A	27	THR	0	-0.041	-0.047	16.376	1.511	1.511	0.000	0.000	0.000	0.000
11	A	28	THR	0	0.001	0.010	16.179	-1.641	-1.641	0.000	0.000	0.000	0.000
12	A	29	PRO	0	-0.016	0.002	12.819	0.815	0.815	0.000	0.000	0.000	0.000
13	A	30	LEU	0	-0.016	-0.013	15.518	1.363	1.363	0.000	0.000	0.000	0.000
14	A	31	GLU	-1	-0.783	-0.874	16.677	-31.707	-31.707	0.000	0.000	0.000	0.000
15	A	32	PRO	0	0.010	-0.005	16.375	0.991	0.991	0.000	0.000	0.000	0.000
16	A	33	GLU	-1	-0.806	-0.905	18.929	-22.582	-22.582	0.000	0.000	0.000	0.000
17	A	34	VAL	0	-0.027	0.000	21.261	1.130	1.130	0.000	0.000	0.000	0.000
18	A	35	ILE	0	-0.012	-0.006	16.981	0.787	0.787	0.000	0.000	0.000	0.000
19	A	36	GLN	0	-0.041	-0.016	21.579	0.002	0.002	0.000	0.000	0.000	0.000
20	A	37	ALA	0	0.035	0.015	24.160	0.783	0.783	0.000	0.000	0.000	0.000
21	A	38	VAL	0	-0.022	-0.016	24.319	0.825	0.825	0.000	0.000	0.000	0.000
22	A	39	THR	0	-0.034	-0.045	23.620	0.565	0.565	0.000	0.000	0.000	0.000
23	A	40	GLU	-1	-0.883	-0.925	26.277	-19.259	-19.259	0.000	0.000	0.000	0.000
24	A	41	ALA	0	0.009	0.008	29.492	0.665	0.665	0.000	0.000	0.000	0.000
25	A	42	MET	0	-0.052	-0.034	25.383	0.567	0.567	0.000	0.000	0.000	0.000
26	A	43	LYS	1	0.915	0.976	26.824	21.164	21.164	0.000	0.000	0.000	0.000
27	A	44	GLU	-1	-0.905	-0.960	32.468	-16.353	-16.353	0.000	0.000	0.000	0.000
28	A	45	ALA	0	-0.056	-0.036	34.337	0.584	0.584	0.000	0.000	0.000	0.000
29	A	46	TRP	0	0.023	0.020	34.819	0.188	0.188	0.000	0.000	0.000	0.000
30	A	47	GLY	0	-0.014	0.004	36.077	0.211	0.211	0.000	0.000	0.000	0.000
31	A	48	ASN	0	0.043	0.011	39.368	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	49	PRO	0	0.051	0.024	38.417	0.407	0.407	0.000	0.000	0.000	0.000
33	A	50	SER	0	-0.014	-0.002	41.426	0.264	0.264	0.000	0.000	0.000	0.000
34	A	51	SER	0	-0.037	-0.016	44.369	0.346	0.346	0.000	0.000	0.000	0.000
35	A	52	SER	0	-0.008	0.001	46.260	0.011	0.011	0.000	0.000	0.000	0.000
36	A	53	TYR	0	0.005	-0.006	44.141	0.115	0.115	0.000	0.000	0.000	0.000
37	A	54	VAL	0	0.027	0.003	44.138	-0.225	-0.225	0.000	0.000	0.000	0.000
38	A	55	ALA	0	0.048	0.025	41.504	-0.229	-0.229	0.000	0.000	0.000	0.000
39	A	56	GLY	0	0.036	0.028	40.954	-0.343	-0.343	0.000	0.000	0.000	0.000
40	A	57	ARG	1	0.910	0.957	42.050	12.637	12.637	0.000	0.000	0.000	0.000
41	A	58	LYS	1	0.947	0.980	36.784	15.834	15.834	0.000	0.000	0.000	0.000
42	A	59	ALA	0	0.023	0.023	37.376	-0.374	-0.374	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.803	0.899	37.835	14.045	14.045	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.829	-0.933	39.897	-14.236	-14.236	0.000	0.000	0.000	0.000
45	A	62	ILE	0	-0.003	0.014	33.526	-0.227	-0.227	0.000	0.000	0.000	0.000
46	A	63	ILE	0	-0.018	-0.011	35.414	-0.297	-0.297	0.000	0.000	0.000	0.000
47	A	64	ASN	0	-0.069	-0.042	36.803	-0.124	-0.124	0.000	0.000	0.000	0.000
48	A	65	THR	0	-0.020	-0.016	34.709	0.097	0.097	0.000	0.000	0.000	0.000
49	A	66	ALA	0	0.037	0.019	32.653	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	67	ARG	1	0.738	0.828	34.004	15.144	15.144	0.000	0.000	0.000	0.000
51	A	68	ALA	0	-0.018	-0.014	36.665	0.146	0.146	0.000	0.000	0.000	0.000
52	A	69	SER	0	-0.018	-0.021	31.501	0.190	0.190	0.000	0.000	0.000	0.000
53	A	70	LEU	0	-0.022	-0.027	31.025	-0.280	-0.280	0.000	0.000	0.000	0.000
54	A	71	ALA	0	-0.056	-0.011	33.406	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	72	LYS	1	0.970	0.982	33.342	17.427	17.427	0.000	0.000	0.000	0.000
56	A	73	MET	0	-0.034	0.007	29.031	-0.283	-0.283	0.000	0.000	0.000	0.000
57	A	74	ILE	0	-0.030	-0.007	32.278	-0.245	-0.245	0.000	0.000	0.000	0.000
58	A	75	GLY	0	0.039	0.029	34.716	0.358	0.358	0.000	0.000	0.000	0.000
59	A	76	GLY	0	0.020	0.022	37.641	0.447	0.447	0.000	0.000	0.000	0.000
60	A	77	LYS	1	0.951	0.966	39.552	13.284	13.284	0.000	0.000	0.000	0.000
61	A	78	PRO	0	0.067	0.017	39.645	-0.094	-0.094	0.000	0.000	0.000	0.000
62	A	79	GLN	0	-0.049	-0.027	40.708	-0.088	-0.088	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.783	-0.888	41.501	-13.768	-13.768	0.000	0.000	0.000	0.000
64	A	81	ILE	0	-0.008	0.014	35.927	-0.219	-0.219	0.000	0.000	0.000	0.000
65	A	82	ILE	0	-0.025	-0.006	38.138	0.333	0.333	0.000	0.000	0.000	0.000
66	A	83	PHE	0	0.006	-0.009	32.964	-0.459	-0.459	0.000	0.000	0.000	0.000
67	A	84	THR	0	-0.006	-0.018	33.562	0.240	0.240	0.000	0.000	0.000	0.000
68	A	85	SER	0	-0.036	-0.057	31.680	-0.641	-0.641	0.000	0.000	0.000	0.000
69	A	86	GLY	0	0.038	0.006	29.464	-0.833	-0.833	0.000	0.000	0.000	0.000
70	A	87	GLY	0	0.013	0.005	29.201	0.554	0.554	0.000	0.000	0.000	0.000
71	A	88	THR	0	0.019	-0.001	30.293	0.304	0.304	0.000	0.000	0.000	0.000
72	A	89	GLU	-1	-0.725	-0.792	32.365	-16.643	-16.643	0.000	0.000	0.000	0.000
73	A	90	SER	0	-0.022	-0.027	33.889	0.521	0.521	0.000	0.000	0.000	0.000
74	A	91	ASN	0	0.025	0.007	32.448	0.794	0.794	0.000	0.000	0.000	0.000
75	A	92	ASN	0	0.038	0.011	36.126	0.087	0.087	0.000	0.000	0.000	0.000
76	A	93	LEU	0	-0.005	0.001	38.254	0.481	0.481	0.000	0.000	0.000	0.000
77	A	94	VAL	0	0.006	0.006	38.788	0.464	0.464	0.000	0.000	0.000	0.000
78	A	95	ILE	0	0.018	0.031	38.943	0.434	0.434	0.000	0.000	0.000	0.000
79	A	96	HIS	0	0.000	-0.015	42.353	0.321	0.321	0.000	0.000	0.000	0.000
80	A	97	SER	0	0.007	0.004	43.990	0.461	0.461	0.000	0.000	0.000	0.000
81	A	98	THR	0	-0.034	-0.026	44.733	0.377	0.377	0.000	0.000	0.000	0.000
82	A	99	VAL	0	0.000	0.000	46.440	0.310	0.310	0.000	0.000	0.000	0.000
83	A	100	ARG	1	0.817	0.894	48.495	12.236	12.236	0.000	0.000	0.000	0.000
84	A	101	CYS	0	-0.024	-0.021	49.750	0.351	0.351	0.000	0.000	0.000	0.000
85	A	102	PHE	0	0.024	0.017	51.362	0.255	0.255	0.000	0.000	0.000	0.000
86	A	103	HIS	0	-0.009	-0.017	52.856	0.111	0.111	0.000	0.000	0.000	0.000
87	A	104	GLU	-1	-0.855	-0.894	53.321	-11.242	-11.242	0.000	0.000	0.000	0.000
88	A	105	GLN	0	-0.020	-0.018	55.480	0.052	0.052	0.000	0.000	0.000	0.000
89	A	106	GLN	0	-0.002	0.005	57.259	0.166	0.166	0.000	0.000	0.000	0.000
90	A	107	THR	0	-0.089	-0.043	58.743	0.184	0.184	0.000	0.000	0.000	0.000
91	A	108	LEU	-1	-0.989	-0.968	58.628	-9.888	-9.888	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.009	-0.006	57.927	0.014	0.014	0.000	0.000	0.000	0.000
93	A	122	THR	0	-0.035	-0.026	57.759	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	123	ARG	1	0.839	0.918	52.594	11.868	11.868	0.000	0.000	0.000	0.000
95	A	124	PRO	0	0.011	0.018	49.766	0.080	0.080	0.000	0.000	0.000	0.000
96	A	125	HIS	0	0.013	0.011	48.920	0.001	0.001	0.000	0.000	0.000	0.000
97	A	126	PHE	0	0.027	0.007	44.015	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	127	ILE	0	-0.029	-0.008	44.032	0.035	0.035	0.000	0.000	0.000	0.000
99	A	128	THR	0	0.017	-0.001	39.225	-0.325	-0.325	0.000	0.000	0.000	0.000
100	A	129	CYS	0	-0.024	-0.011	36.508	0.063	0.063	0.000	0.000	0.000	0.000
101	A	130	THR	0	0.012	-0.001	36.800	-0.076	-0.076	0.000	0.000	0.000	0.000
102	A	131	VAL	0	-0.038	-0.031	32.128	-0.385	-0.385	0.000	0.000	0.000	0.000
103	A	132	GLU	-1	-0.725	-0.861	32.096	-18.628	-18.628	0.000	0.000	0.000	0.000
104	A	133	HIS	0	0.015	0.026	27.428	0.142	0.142	0.000	0.000	0.000	0.000
105	A	134	ASP	-1	-0.766	-0.864	30.145	-19.995	-19.995	0.000	0.000	0.000	0.000
106	A	135	SER	0	-0.051	-0.042	31.428	0.616	0.616	0.000	0.000	0.000	0.000
107	A	136	ILE	0	-0.008	0.009	33.641	0.385	0.385	0.000	0.000	0.000	0.000
108	A	137	ARG	1	0.815	0.877	33.070	18.663	18.663	0.000	0.000	0.000	0.000
109	A	138	LEU	0	0.030	0.019	33.752	0.345	0.345	0.000	0.000	0.000	0.000
110	A	139	PRO	0	-0.049	-0.015	36.801	0.428	0.428	0.000	0.000	0.000	0.000
111	A	140	LEU	0	-0.002	-0.002	39.745	0.493	0.493	0.000	0.000	0.000	0.000
112	A	141	GLU	-1	-0.820	-0.909	38.412	-16.469	-16.469	0.000	0.000	0.000	0.000
113	A	142	HIS	0	-0.012	-0.009	41.188	0.068	0.068	0.000	0.000	0.000	0.000
114	A	143	LEU	0	-0.011	-0.016	43.054	0.389	0.389	0.000	0.000	0.000	0.000
115	A	144	VAL	0	-0.036	-0.010	45.418	0.406	0.406	0.000	0.000	0.000	0.000
116	A	145	GLU	-1	-0.977	-0.983	42.762	-14.673	-14.673	0.000	0.000	0.000	0.000
117	A	146	ASP	-1	-0.887	-0.933	46.905	-13.417	-13.417	0.000	0.000	0.000	0.000
118	A	147	GLN	0	-0.078	-0.042	48.928	0.459	0.459	0.000	0.000	0.000	0.000
119	A	148	VAL	0	-0.003	0.009	48.694	0.274	0.274	0.000	0.000	0.000	0.000
120	A	149	ALA	0	-0.014	-0.024	47.547	0.186	0.186	0.000	0.000	0.000	0.000
121	A	150	GLU	-1	-0.841	-0.897	49.243	-12.036	-12.036	0.000	0.000	0.000	0.000
122	A	151	VAL	0	0.011	-0.004	43.137	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	152	THR	0	-0.046	-0.012	45.851	0.146	0.146	0.000	0.000	0.000	0.000
124	A	153	PHE	0	0.031	0.005	39.308	-0.186	-0.186	0.000	0.000	0.000	0.000
125	A	154	VAL	0	0.008	0.000	42.211	0.111	0.111	0.000	0.000	0.000	0.000
126	A	155	PRO	0	-0.018	-0.025	40.018	-0.471	-0.471	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.005	0.002	34.977	0.152	0.152	0.000	0.000	0.000	0.000
128	A	157	SER	0	0.029	0.018	38.316	0.071	0.071	0.000	0.000	0.000	0.000
129	A	158	LYS	1	0.846	0.915	36.869	16.143	16.143	0.000	0.000	0.000	0.000
130	A	159	VAL	0	0.001	0.012	37.186	-0.164	-0.164	0.000	0.000	0.000	0.000
131	A	160	ASN	0	0.014	-0.018	35.627	-0.634	-0.634	0.000	0.000	0.000	0.000
132	A	161	GLY	0	0.028	0.018	33.175	-0.464	-0.464	0.000	0.000	0.000	0.000
133	A	162	GLN	0	-0.050	-0.043	33.881	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.007	-0.018	36.347	0.265	0.265	0.000	0.000	0.000	0.000
135	A	164	GLU	-1	-0.827	-0.908	39.182	-15.377	-15.377	0.000	0.000	0.000	0.000
136	A	165	VAL	0	0.000	-0.015	42.310	0.149	0.149	0.000	0.000	0.000	0.000
137	A	166	GLU	-1	-0.789	-0.864	44.460	-12.708	-12.708	0.000	0.000	0.000	0.000
138	A	167	ASP	-1	-0.870	-0.931	44.722	-13.771	-13.771	0.000	0.000	0.000	0.000
139	A	168	ILE	0	-0.034	-0.024	41.249	0.104	0.104	0.000	0.000	0.000	0.000
140	A	169	LEU	0	-0.036	-0.028	45.863	0.213	0.213	0.000	0.000	0.000	0.000
141	A	170	ALA	0	-0.008	0.000	49.273	0.262	0.262	0.000	0.000	0.000	0.000
142	A	171	ALA	0	-0.020	0.001	47.696	0.157	0.157	0.000	0.000	0.000	0.000
143	A	172	VAL	0	-0.067	-0.029	49.731	0.024	0.024	0.000	0.000	0.000	0.000
144	A	173	ARG	1	0.923	0.967	50.619	12.673	12.673	0.000	0.000	0.000	0.000
145	A	174	PRO	0	0.026	0.006	54.445	-0.079	-0.079	0.000	0.000	0.000	0.000
146	A	175	THR	0	0.009	0.007	54.467	0.007	0.007	0.000	0.000	0.000	0.000
147	A	176	THR	0	-0.026	-0.020	49.100	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	177	CYS	0	-0.003	0.002	48.583	0.174	0.174	0.000	0.000	0.000	0.000
149	A	178	LEU	0	-0.039	-0.010	42.060	-0.100	-0.100	0.000	0.000	0.000	0.000
150	A	179	VAL	0	0.018	0.017	42.197	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	180	THR	0	-0.039	-0.041	38.622	-0.184	-0.184	0.000	0.000	0.000	0.000
152	A	181	ILE	0	0.054	0.035	36.621	-0.032	-0.032	0.000	0.000	0.000	0.000
153	A	182	MET	0	-0.068	0.014	30.108	-0.176	-0.176	0.000	0.000	0.000	0.000
154	A	183	LEU	0	0.010	0.000	31.660	0.051	0.051	0.000	0.000	0.000	0.000
155	A	184	ALA	0	0.020	-0.003	28.402	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	185	ASN	0	0.056	0.031	28.528	-1.025	-1.025	0.000	0.000	0.000	0.000
157	A	186	ASN	0	-0.036	-0.026	24.882	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	187	GLU	-1	-0.826	-0.885	23.958	-25.449	-25.449	0.000	0.000	0.000	0.000
159	A	188	THR	0	0.084	0.031	24.385	-0.925	-0.925	0.000	0.000	0.000	0.000
160	A	189	GLY	0	0.018	0.027	25.813	-0.501	-0.501	0.000	0.000	0.000	0.000
161	A	190	VAL	0	0.001	0.015	26.570	0.094	0.094	0.000	0.000	0.000	0.000
162	A	191	ILE	0	-0.015	-0.011	29.003	-0.173	-0.173	0.000	0.000	0.000	0.000
163	A	192	MET	0	0.018	0.041	32.163	0.564	0.564	0.000	0.000	0.000	0.000
164	A	193	PRO	0	0.058	0.037	35.550	-0.046	-0.046	0.000	0.000	0.000	0.000
165	A	194	ILE	0	-0.029	-0.026	36.225	0.509	0.509	0.000	0.000	0.000	0.000
166	A	195	SER	0	0.042	0.030	39.156	0.413	0.413	0.000	0.000	0.000	0.000
167	A	196	GLU	-1	-0.882	-0.937	41.110	-13.210	-13.210	0.000	0.000	0.000	0.000
168	A	197	ILE	0	0.005	0.005	40.086	0.413	0.413	0.000	0.000	0.000	0.000
169	A	198	SER	0	0.008	-0.019	42.044	0.383	0.383	0.000	0.000	0.000	0.000
170	A	199	ARG	1	0.849	0.934	43.078	14.374	14.374	0.000	0.000	0.000	0.000
171	A	200	ARG	1	0.807	0.861	47.010	13.214	13.214	0.000	0.000	0.000	0.000
172	A	201	ILE	0	0.028	0.021	46.435	0.336	0.336	0.000	0.000	0.000	0.000
173	A	202	LYS	1	0.953	0.978	48.664	12.794	12.794	0.000	0.000	0.000	0.000
174	A	203	ALA	0	-0.014	-0.010	50.413	0.277	0.277	0.000	0.000	0.000	0.000
175	A	204	LEU	0	0.024	0.009	51.748	0.282	0.282	0.000	0.000	0.000	0.000
176	A	205	ASN	0	0.014	-0.014	50.070	0.321	0.321	0.000	0.000	0.000	0.000
177	A	206	GLN	0	-0.030	-0.004	54.133	0.072	0.072	0.000	0.000	0.000	0.000
178	A	207	ILE	0	0.007	0.011	56.886	0.219	0.219	0.000	0.000	0.000	0.000
179	A	208	ARG	1	0.782	0.882	54.048	11.878	11.878	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.025	0.016	57.706	0.160	0.160	0.000	0.000	0.000	0.000
181	A	210	ALA	0	-0.046	-0.024	59.355	0.182	0.182	0.000	0.000	0.000	0.000
182	A	211	SER	0	-0.058	-0.040	60.982	0.149	0.149	0.000	0.000	0.000	0.000
183	A	212	GLY	0	-0.007	0.003	62.227	0.085	0.085	0.000	0.000	0.000	0.000
184	A	213	LEU	0	-0.033	-0.008	57.657	-0.069	-0.069	0.000	0.000	0.000	0.000
185	A	214	PRO	0	0.014	0.026	54.686	-0.048	-0.048	0.000	0.000	0.000	0.000
186	A	215	ARG	1	0.875	0.924	49.647	12.232	12.232	0.000	0.000	0.000	0.000
187	A	216	VAL	0	0.001	0.004	47.666	-0.077	-0.077	0.000	0.000	0.000	0.000
188	A	217	LEU	0	-0.017	-0.001	46.117	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	218	VAL	0	0.012	-0.002	41.495	-0.129	-0.129	0.000	0.000	0.000	0.000
190	A	219	HIS	0	0.007	0.007	36.038	0.199	0.199	0.000	0.000	0.000	0.000
191	A	220	THR	0	0.008	-0.005	35.199	-0.203	-0.203	0.000	0.000	0.000	0.000
192	A	221	ASP	-1	-0.783	-0.899	31.096	-19.982	-19.982	0.000	0.000	0.000	0.000
193	A	222	ALA	0	0.040	0.018	31.161	-0.344	-0.344	0.000	0.000	0.000	0.000
194	A	223	ALA	0	-0.021	-0.008	27.192	-0.696	-0.696	0.000	0.000	0.000	0.000
195	A	224	GLN	0	-0.047	-0.041	23.097	-1.479	-1.479	0.000	0.000	0.000	0.000
196	A	225	ALA	0	0.047	0.023	25.193	-0.682	-0.682	0.000	0.000	0.000	0.000
197	A	226	LEU	0	0.033	0.012	27.058	-0.061	-0.061	0.000	0.000	0.000	0.000
198	A	227	GLY	0	-0.010	-0.022	24.064	-0.879	-0.879	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.815	0.910	21.031	25.510	25.510	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.897	0.927	24.357	19.226	19.226	0.000	0.000	0.000	0.000
201	A	230	ARG	1	0.879	0.931	27.995	16.731	16.731	0.000	0.000	0.000	0.000
202	A	231	VAL	0	-0.014	-0.010	30.270	0.090	0.090	0.000	0.000	0.000	0.000
203	A	232	ASP	-1	-0.780	-0.876	32.954	-15.548	-15.548	0.000	0.000	0.000	0.000
204	A	233	VAL	0	0.007	-0.007	36.611	0.093	0.093	0.000	0.000	0.000	0.000
205	A	234	GLU	-1	-0.878	-0.911	39.219	-13.609	-13.609	0.000	0.000	0.000	0.000
206	A	235	ASP	-1	-0.977	-0.981	37.896	-15.600	-15.600	0.000	0.000	0.000	0.000
207	A	236	LEU	0	-0.031	-0.028	35.053	0.123	0.123	0.000	0.000	0.000	0.000
208	A	237	GLY	0	0.029	0.024	39.646	0.137	0.137	0.000	0.000	0.000	0.000
209	A	238	VAL	0	-0.017	0.003	38.667	0.275	0.275	0.000	0.000	0.000	0.000
210	A	239	ASP	-1	-0.829	-0.913	42.069	-13.360	-13.360	0.000	0.000	0.000	0.000
211	A	240	PHE	0	-0.016	-0.015	39.965	-0.036	-0.036	0.000	0.000	0.000	0.000
212	A	241	LEU	0	0.010	0.006	33.160	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	242	THR	0	-0.044	-0.020	31.446	0.260	0.260	0.000	0.000	0.000	0.000
214	A	243	ILE	0	0.018	0.011	29.799	-0.488	-0.488	0.000	0.000	0.000	0.000
215	A	244	VAL	0	-0.001	-0.016	25.540	0.144	0.144	0.000	0.000	0.000	0.000
216	A	245	GLY	0	0.066	0.022	25.438	-0.542	-0.542	0.000	0.000	0.000	0.000
217	A	246	HIS	0	0.019	0.046	20.858	-1.576	-1.576	0.000	0.000	0.000	0.000
218	A	247	LYS	1	0.858	0.943	20.605	24.054	24.054	0.000	0.000	0.000	0.000
219	A	248	PHE	0	0.020	0.012	21.609	-0.380	-0.380	0.000	0.000	0.000	0.000
220	A	249	TYR	0	0.059	0.030	14.667	0.796	0.796	0.000	0.000	0.000	0.000
221	A	250	GLY	0	0.072	0.024	19.992	0.220	0.220	0.000	0.000	0.000	0.000
222	A	251	PRO	0	-0.036	-0.022	22.131	-0.904	-0.904	0.000	0.000	0.000	0.000
223	A	252	ARG	1	0.852	0.916	17.914	29.386	29.386	0.000	0.000	0.000	0.000
224	A	253	ILE	0	0.005	0.012	24.584	0.471	0.471	0.000	0.000	0.000	0.000
225	A	254	GLY	0	-0.024	-0.022	27.748	-0.734	-0.734	0.000	0.000	0.000	0.000
226	A	255	ALA	0	0.015	0.017	30.453	0.345	0.345	0.000	0.000	0.000	0.000
227	A	256	LEU	0	-0.033	0.003	33.700	-0.346	-0.346	0.000	0.000	0.000	0.000
228	A	257	TYR	0	0.004	0.008	36.586	0.240	0.240	0.000	0.000	0.000	0.000
229	A	258	VAL	0	0.007	-0.012	38.402	0.036	0.036	0.000	0.000	0.000	0.000
230	A	259	ARG	1	0.794	0.875	42.167	14.258	14.258	0.000	0.000	0.000	0.000
231	A	260	GLY	0	0.017	0.002	44.334	0.329	0.329	0.000	0.000	0.000	0.000
232	A	261	VAL	0	-0.012	0.004	44.377	0.346	0.346	0.000	0.000	0.000	0.000
233	A	262	GLY	0	-0.032	-0.016	46.666	0.139	0.139	0.000	0.000	0.000	0.000
234	A	263	LYS	1	0.881	0.945	49.929	12.334	12.334	0.000	0.000	0.000	0.000
235	A	264	LEU	0	-0.038	-0.017	48.647	0.208	0.208	0.000	0.000	0.000	0.000
236	A	265	THR	0	0.021	0.017	45.317	0.105	0.105	0.000	0.000	0.000	0.000
237	A	266	PRO	0	-0.014	0.006	48.101	-0.060	-0.060	0.000	0.000	0.000	0.000
238	A	267	LEU	0	0.011	-0.016	42.169	-0.274	-0.274	0.000	0.000	0.000	0.000
239	A	268	TYR	0	0.024	0.012	46.564	0.139	0.139	0.000	0.000	0.000	0.000
240	A	269	PRO	0	0.006	0.011	44.146	-0.297	-0.297	0.000	0.000	0.000	0.000
241	A	270	MET	0	0.012	0.008	39.704	0.063	0.063	0.000	0.000	0.000	0.000
242	A	271	LEU	0	-0.051	-0.012	38.903	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	272	PHE	0	0.057	0.012	43.625	0.177	0.177	0.000	0.000	0.000	0.000
244	A	273	GLY	0	0.032	-0.001	45.486	-0.188	-0.188	0.000	0.000	0.000	0.000
245	A	274	GLY	0	-0.018	0.000	45.479	0.225	0.225	0.000	0.000	0.000	0.000
246	A	275	GLY	0	0.028	0.013	46.712	0.018	0.018	0.000	0.000	0.000	0.000
247	A	276	GLN	0	0.015	0.017	41.400	0.060	0.060	0.000	0.000	0.000	0.000
248	A	277	GLU	-1	-0.741	-0.834	39.121	-15.493	-15.493	0.000	0.000	0.000	0.000
249	A	278	ARG	1	0.848	0.920	42.306	14.070	14.070	0.000	0.000	0.000	0.000
250	A	279	ASN	0	-0.001	-0.006	45.784	0.152	0.152	0.000	0.000	0.000	0.000
251	A	280	PHE	0	0.010	0.018	43.195	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	281	ARG	1	0.822	0.870	36.043	16.177	16.177	0.000	0.000	0.000	0.000
253	A	282	PRO	0	-0.046	0.012	40.745	-0.191	-0.191	0.000	0.000	0.000	0.000
254	A	283	GLY	0	0.028	0.002	40.153	-0.333	-0.333	0.000	0.000	0.000	0.000
255	A	284	THR	0	-0.063	-0.042	38.683	0.048	0.048	0.000	0.000	0.000	0.000
256	A	285	GLU	-1	-0.767	-0.885	37.240	-15.245	-15.245	0.000	0.000	0.000	0.000
257	A	286	ASN	0	0.025	0.007	30.313	-0.214	-0.214	0.000	0.000	0.000	0.000
258	A	287	THR	0	0.058	0.019	32.399	-0.410	-0.410	0.000	0.000	0.000	0.000
259	A	288	PRO	0	0.009	0.005	28.867	-0.222	-0.222	0.000	0.000	0.000	0.000
260	A	289	MET	0	-0.006	0.004	24.988	-0.811	-0.811	0.000	0.000	0.000	0.000
261	A	290	ILE	0	0.003	0.008	28.595	-0.365	-0.365	0.000	0.000	0.000	0.000
262	A	291	ALA	0	0.027	0.013	29.795	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	292	GLY	0	0.004	0.001	26.063	-0.248	-0.248	0.000	0.000	0.000	0.000
264	A	293	LEU	0	-0.025	-0.012	25.983	-0.644	-0.644	0.000	0.000	0.000	0.000
265	A	294	GLY	0	0.032	0.007	27.845	0.008	0.008	0.000	0.000	0.000	0.000
266	A	295	LYS	1	0.903	0.960	24.906	21.165	21.165	0.000	0.000	0.000	0.000
267	A	296	ALA	0	0.007	0.002	24.181	-0.353	-0.353	0.000	0.000	0.000	0.000
268	A	297	ALA	0	0.002	-0.005	25.301	-0.232	-0.232	0.000	0.000	0.000	0.000
269	A	298	ASP	-1	-0.854	-0.894	28.390	-18.589	-18.589	0.000	0.000	0.000	0.000
270	A	299	LEU	0	0.021	0.009	22.263	0.016	0.016	0.000	0.000	0.000	0.000
271	A	300	VAL	0	-0.017	-0.008	24.825	-0.400	-0.400	0.000	0.000	0.000	0.000
272	A	301	SER	0	-0.067	-0.062	26.604	0.419	0.419	0.000	0.000	0.000	0.000
273	A	302	GLU	-1	-0.993	-0.985	27.641	-19.447	-19.447	0.000	0.000	0.000	0.000
274	A	303	ASN	0	-0.008	0.000	24.093	0.067	0.067	0.000	0.000	0.000	0.000
275	A	304	CYS	0	-0.063	-0.014	25.056	-0.940	-0.940	0.000	0.000	0.000	0.000
276	A	305	GLU	-1	-0.884	-0.940	25.569	-19.530	-19.530	0.000	0.000	0.000	0.000
277	A	306	THR	0	-0.008	-0.003	21.998	-0.349	-0.349	0.000	0.000	0.000	0.000
278	A	307	TYR	0	-0.030	-0.028	20.765	-0.932	-0.932	0.000	0.000	0.000	0.000
279	A	308	GLU	-1	-0.793	-0.886	21.442	-21.963	-21.963	0.000	0.000	0.000	0.000
280	A	309	ALA	0	-0.002	-0.004	23.564	-0.428	-0.428	0.000	0.000	0.000	0.000
281	A	310	HIS	0	0.001	0.005	15.154	0.998	0.998	0.000	0.000	0.000	0.000
282	A	311	MET	0	-0.056	-0.037	18.547	-0.845	-0.845	0.000	0.000	0.000	0.000
283	A	312	ARG	1	0.868	0.921	19.729	21.359	21.359	0.000	0.000	0.000	0.000
284	A	313	ASP	-1	-0.880	-0.938	20.482	-26.025	-26.025	0.000	0.000	0.000	0.000
285	A	314	ILE	0	-0.079	-0.040	14.843	-0.789	-0.789	0.000	0.000	0.000	0.000
286	A	315	ARG	1	0.771	0.860	17.974	24.836	24.836	0.000	0.000	0.000	0.000
287	A	316	ASP	-1	-0.792	-0.898	19.624	-24.659	-24.659	0.000	0.000	0.000	0.000
288	A	317	TYR	0	-0.068	-0.060	15.699	1.059	1.059	0.000	0.000	0.000	0.000
289	A	318	LEU	0	0.002	-0.011	15.137	-0.708	-0.708	0.000	0.000	0.000	0.000
290	A	319	GLU	-1	-0.719	-0.827	18.190	-25.791	-25.791	0.000	0.000	0.000	0.000
291	A	320	GLU	-1	-0.871	-0.927	21.594	-24.578	-24.578	0.000	0.000	0.000	0.000
292	A	321	ARG	1	0.786	0.884	15.876	35.090	35.090	0.000	0.000	0.000	0.000
293	A	322	LEU	0	-0.020	-0.012	16.027	-0.817	-0.817	0.000	0.000	0.000	0.000
294	A	323	GLU	-1	-0.947	-0.986	18.805	-23.835	-23.835	0.000	0.000	0.000	0.000
295	A	324	ALA	0	-0.047	-0.024	20.413	0.644	0.644	0.000	0.000	0.000	0.000
296	A	325	GLU	-1	-0.855	-0.889	15.112	-35.194	-35.194	0.000	0.000	0.000	0.000
297	A	326	PHE	0	0.010	-0.011	14.261	0.333	0.333	0.000	0.000	0.000	0.000
298	A	327	GLY	0	0.042	0.032	20.067	1.139	1.139	0.000	0.000	0.000	0.000
299	A	328	LYS	1	0.903	0.923	23.768	19.909	19.909	0.000	0.000	0.000	0.000
300	A	329	ARG	1	0.868	0.930	18.548	28.401	28.401	0.000	0.000	0.000	0.000
301	A	330	ILE	0	-0.030	0.004	19.824	-0.411	-0.411	0.000	0.000	0.000	0.000
302	A	331	HIS	0	0.012	0.004	23.183	1.070	1.070	0.000	0.000	0.000	0.000
303	A	332	LEU	0	0.033	0.010	22.559	-1.100	-1.100	0.000	0.000	0.000	0.000
304	A	333	ASN	0	-0.018	-0.034	23.967	1.684	1.684	0.000	0.000	0.000	0.000
305	A	334	SER	0	-0.023	-0.020	24.471	0.102	0.102	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.852	0.921	26.342	22.752	22.752	0.000	0.000	0.000	0.000
307	A	336	PHE	0	0.020	0.025	28.988	0.370	0.370	0.000	0.000	0.000	0.000
308	A	337	PRO	0	-0.003	0.003	32.352	-0.070	-0.070	0.000	0.000	0.000	0.000
309	A	338	GLY	0	-0.008	-0.016	35.488	0.235	0.235	0.000	0.000	0.000	0.000
310	A	339	VAL	0	-0.017	0.010	33.174	0.367	0.367	0.000	0.000	0.000	0.000
311	A	340	GLU	-1	-0.815	-0.884	32.010	-18.639	-18.639	0.000	0.000	0.000	0.000
312	A	341	ARG	1	0.737	0.832	25.119	23.996	23.996	0.000	0.000	0.000	0.000
313	A	342	LEU	0	-0.016	-0.010	24.369	0.050	0.050	0.000	0.000	0.000	0.000
314	A	343	PRO	0	-0.046	0.003	22.775	-0.338	-0.338	0.000	0.000	0.000	0.000
315	A	344	ASN	0	0.009	-0.017	18.629	0.639	0.639	0.000	0.000	0.000	0.000
316	A	345	THR	0	-0.028	-0.006	19.283	-1.586	-1.586	0.000	0.000	0.000	0.000
317	A	346	CYS	0	-0.033	-0.016	19.304	0.937	0.937	0.000	0.000	0.000	0.000
318	A	347	ASN	0	0.011	0.001	19.708	-1.671	-1.671	0.000	0.000	0.000	0.000
319	A	348	PHE	0	0.010	0.000	15.836	1.012	1.012	0.000	0.000	0.000	0.000
320	A	349	SER	0	0.033	0.007	20.934	-0.806	-0.806	0.000	0.000	0.000	0.000
321	A	350	ILE	0	0.003	0.010	17.045	0.412	0.412	0.000	0.000	0.000	0.000
322	A	351	GLN	0	-0.021	0.005	21.190	0.258	0.258	0.000	0.000	0.000	0.000
323	A	352	GLY	0	0.104	0.035	22.637	-0.467	-0.467	0.000	0.000	0.000	0.000
324	A	353	SER	0	-0.069	-0.046	22.844	-0.492	-0.492	0.000	0.000	0.000	0.000
325	A	354	GLN	0	0.044	0.039	19.651	1.027	1.027	0.000	0.000	0.000	0.000
326	A	355	LEU	0	-0.031	0.001	16.903	-1.511	-1.511	0.000	0.000	0.000	0.000
327	A	356	ARG	1	0.968	0.978	19.264	24.755	24.755	0.000	0.000	0.000	0.000
328	A	357	GLY	0	0.043	0.029	18.305	-1.434	-1.434	0.000	0.000	0.000	0.000
329	A	358	TYR	0	0.065	0.007	16.834	-1.367	-1.367	0.000	0.000	0.000	0.000
330	A	359	MET	0	-0.068	-0.017	15.895	-1.165	-1.165	0.000	0.000	0.000	0.000
331	A	360	VAL	0	0.053	0.024	13.610	-2.115	-2.115	0.000	0.000	0.000	0.000
332	A	361	LEU	0	-0.001	-0.004	12.133	-3.549	-3.549	0.000	0.000	0.000	0.000
333	A	362	ALA	0	-0.028	-0.009	11.192	-3.956	-3.956	0.000	0.000	0.000	0.000
334	A	363	GLN	0	-0.006	0.013	9.955	-2.408	-2.408	0.000	0.000	0.000	0.000
335	A	364	CYS	0	-0.071	-0.007	7.713	-3.336	-3.336	0.000	0.000	0.000	0.000
339	A	368	LEU	0	-0.047	-0.016	7.519	-0.606	-0.606	0.000	0.000	0.000	0.000
340	A	369	ALA	0	0.005	-0.004	9.901	1.219	1.219	0.000	0.000	0.000	0.000
341	A	370	SER	0	0.014	-0.007	13.571	0.325	0.325	0.000	0.000	0.000	0.000
342	A	371	VAL	0	0.084	0.030	16.955	-0.114	-0.114	0.000	0.000	0.000	0.000
343	A	372	GLY	0	0.008	0.005	20.038	1.402	1.402	0.000	0.000	0.000	0.000
344	A	373	ALA	0	-0.089	-0.047	21.437	-1.058	-1.058	0.000	0.000	0.000	0.000
345	A	374	SER	0	0.077	0.022	19.666	0.597	0.597	0.000	0.000	0.000	0.000
346	A	375	CYS	0	-0.088	-0.029	21.922	-0.154	-0.154	0.000	0.000	0.000	0.000
347	A	376	HIS	1	0.868	0.921	24.441	23.555	23.555	0.000	0.000	0.000	0.000
348	A	377	SER	0	0.015	0.000	20.232	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	378	ASP	-1	-0.859	-0.913	21.844	-24.147	-24.147	0.000	0.000	0.000	0.000
350	A	379	HIS	0	-0.099	-0.067	24.560	0.949	0.949	0.000	0.000	0.000	0.000
351	A	380	GLU	-1	-0.906	-0.956	19.048	-31.734	-31.734	0.000	0.000	0.000	0.000
352	A	381	ASP	-1	-0.901	-0.948	23.010	-23.470	-23.470	0.000	0.000	0.000	0.000
353	A	382	ARG	1	0.870	0.938	24.788	22.073	22.073	0.000	0.000	0.000	0.000
354	A	383	PRO	0	-0.021	-0.012	26.539	-0.570	-0.570	0.000	0.000	0.000	0.000
355	A	384	SER	0	0.016	-0.016	26.164	0.988	0.988	0.000	0.000	0.000	0.000
356	A	385	PRO	0	0.060	0.011	28.064	0.398	0.398	0.000	0.000	0.000	0.000
357	A	386	VAL	0	0.007	0.032	28.826	0.702	0.702	0.000	0.000	0.000	0.000
358	A	387	LEU	0	0.022	0.011	25.184	0.510	0.510	0.000	0.000	0.000	0.000
359	A	388	LEU	0	0.024	0.017	29.882	0.510	0.510	0.000	0.000	0.000	0.000
360	A	389	SER	0	-0.064	-0.039	32.935	0.856	0.856	0.000	0.000	0.000	0.000
361	A	390	CYS	0	-0.064	-0.028	31.854	0.532	0.532	0.000	0.000	0.000	0.000
362	A	391	GLY	0	-0.008	0.005	34.008	0.142	0.142	0.000	0.000	0.000	0.000
363	A	392	ILE	0	-0.034	-0.008	28.143	0.048	0.048	0.000	0.000	0.000	0.000
364	A	393	PRO	0	0.025	0.015	30.837	0.129	0.129	0.000	0.000	0.000	0.000
365	A	394	VAL	0	0.026	0.004	29.978	-0.713	-0.713	0.000	0.000	0.000	0.000
366	A	395	ASP	-1	-0.913	-0.965	28.209	-20.794	-20.794	0.000	0.000	0.000	0.000
367	A	396	VAL	0	0.052	0.027	26.115	-0.951	-0.951	0.000	0.000	0.000	0.000
368	A	397	ALA	0	-0.010	0.003	25.220	-1.144	-1.144	0.000	0.000	0.000	0.000
369	A	398	ARG	1	0.875	0.948	24.679	21.341	21.341	0.000	0.000	0.000	0.000
370	A	399	ASN	0	-0.036	-0.043	21.661	-0.508	-0.508	0.000	0.000	0.000	0.000
371	A	400	ALA	0	-0.020	0.011	20.799	-0.993	-0.993	0.000	0.000	0.000	0.000
372	A	401	VAL	0	0.000	-0.005	15.520	-0.843	-0.843	0.000	0.000	0.000	0.000
373	A	402	ARG	1	0.745	0.859	18.647	31.300	31.300	0.000	0.000	0.000	0.000
374	A	403	LEU	0	0.035	0.024	13.995	-1.963	-1.963	0.000	0.000	0.000	0.000
375	A	404	SER	0	-0.053	-0.034	16.269	2.629	2.629	0.000	0.000	0.000	0.000
376	A	405	VAL	0	0.039	0.022	14.656	-1.957	-1.957	0.000	0.000	0.000	0.000
377	A	406	GLY	0	0.036	-0.008	14.485	1.994	1.994	0.000	0.000	0.000	0.000
378	A	407	ARG	1	0.815	0.880	15.580	27.448	27.448	0.000	0.000	0.000	0.000
379	A	408	SER	0	0.004	0.010	11.026	1.246	1.246	0.000	0.000	0.000	0.000
380	A	409	THR	0	-0.014	0.018	11.054	-0.687	-0.687	0.000	0.000	0.000	0.000
381	A	410	THR	0	0.034	-0.009	9.944	3.188	3.188	0.000	0.000	0.000	0.000
382	A	411	ARG	1	0.948	0.976	12.527	28.509	28.509	0.000	0.000	0.000	0.000
383	A	412	ALA	0	0.057	0.032	10.368	-0.482	-0.482	0.000	0.000	0.000	0.000
384	A	413	GLU	-1	-0.842	-0.912	7.059	-62.321	-62.321	0.000	0.000	0.000	0.000
385	A	414	VAL	0	0.015	0.020	9.318	-2.147	-2.147	0.000	0.000	0.000	0.000
386	A	415	ASP	-1	-0.764	-0.851	12.316	-38.908	-38.908	0.000	0.000	0.000	0.000
387	A	416	LEU	0	-0.049	-0.026	5.446	-1.824	-1.824	0.000	0.000	0.000	0.000
388	A	417	ILE	0	-0.029	-0.026	7.817	-2.825	-2.825	0.000	0.000	0.000	0.000
389	A	418	VAL	0	0.031	0.025	9.841	1.613	1.613	0.000	0.000	0.000	0.000
390	A	419	GLN	0	-0.037	-0.033	9.209	2.066	2.066	0.000	0.000	0.000	0.000
391	A	420	ASP	-1	-0.782	-0.874	5.878	-75.447	-75.447	0.000	0.000	0.000	0.000
392	A	421	LEU	0	0.037	0.016	7.795	1.855	1.855	0.000	0.000	0.000	0.000
393	A	422	LYS	1	0.836	0.920	11.304	38.609	38.609	0.000	0.000	0.000	0.000
394	A	423	GLN	0	-0.081	-0.048	6.516	3.540	3.540	0.000	0.000	0.000	0.000
395	A	424	ALA	0	0.002	-0.003	9.720	2.103	2.103	0.000	0.000	0.000	0.000
396	A	425	VAL	0	-0.021	-0.019	10.866	2.504	2.504	0.000	0.000	0.000	0.000
397	A	426	ASN	0	-0.010	-0.023	12.939	2.970	2.970	0.000	0.000	0.000	0.000
398	A	427	GLN	0	-0.044	-0.008	9.580	3.556	3.556	0.000	0.000	0.000	0.000
399	A	428	LEU	0	-0.057	-0.018	13.394	1.514	1.514	0.000	0.000	0.000	0.000
400	A	429	GLU	-1	-0.878	-0.931	16.361	-26.343	-26.343	0.000	0.000	0.000	0.000
401	A	430	GLY	0	-0.001	0.019	17.185	1.076	1.076	0.000	0.000	0.000	0.000
402	A	431	PRO	0	-0.092	-0.053	17.758	0.984	0.984	0.000	0.000	0.000	0.000
403	A	432	VAL	-1	-0.924	-0.951	18.360	-28.015	-28.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)