FMO DATABASE

FMODB ID: 4Q4RN

Calculation Name: 2E54-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | 1,2-ethanediol

Ligand 3-letter code: PLP | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2E54

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2A5

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	385
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6558022.17
FMO2-HF: Nuclear repulsion	6407188.771828
FMO2-HF: Total energy	-150833.398173
FMO2-MP2: Total energy	-151271.961602

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-6.298	-2.7830000000001	0.004	-1.667	-1.852	-0.003

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.920

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	3	LEU	0	0.012	0.020	3.392	7.813	11.251	0.005	-1.658	-1.785	-0.003
4	A	4	MET	0	0.038	0.019	5.007	-2.231	-2.154	-0.001	-0.009	-0.067	0.000
5	A	5	ASN	0	0.003	0.005	7.281	-1.294	-1.294	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.020	-0.001	8.543	2.002	2.002	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.031	-0.016	9.730	2.486	2.486	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.008	0.011	10.966	-1.112	-1.112	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.916	0.951	7.874	31.876	31.876	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.074	0.049	12.711	-0.211	-0.211	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.033	-0.009	11.711	-1.731	-1.731	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.027	0.007	12.564	1.141	1.141	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.048	-0.005	10.473	-1.886	-1.886	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.003	-0.011	12.471	1.208	1.208	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.006	-0.008	14.578	-0.876	-0.876	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.005	0.014	17.005	0.903	0.903	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.060	0.027	20.743	-0.340	-0.340	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.827	0.917	23.160	11.562	11.562	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.062	0.048	26.955	0.133	0.133	0.000	0.000	0.000	0.000
20	A	20	SER	0	0.004	-0.034	27.126	-0.455	-0.455	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.036	-0.011	25.382	-0.460	-0.460	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.037	-0.018	18.278	-0.115	-0.115	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.002	-0.002	20.569	0.282	0.282	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.741	-0.858	16.259	-17.759	-17.759	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.927	-0.979	12.340	-24.625	-24.625	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.866	0.931	16.617	18.250	18.250	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.003	0.016	19.691	0.816	0.816	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.104	-0.071	19.411	1.431	1.431	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.001	-0.006	21.491	-0.530	-0.530	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.021	-0.016	18.737	-0.053	-0.053	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.008	0.020	23.162	0.048	0.048	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.746	-0.856	22.183	-14.421	-14.421	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.038	0.002	24.200	0.415	0.415	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.048	-0.036	20.761	-0.149	-0.149	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.002	-0.008	23.671	0.257	0.257	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.028	0.017	19.811	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.034	-0.026	18.511	-0.222	-0.222	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.045	0.009	22.377	0.131	0.131	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.043	-0.002	21.593	0.417	0.417	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.007	-0.004	21.300	0.378	0.378	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.024	0.006	25.516	0.160	0.160	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.011	0.011	29.269	0.248	0.248	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.031	0.025	27.572	0.223	0.223	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.083	-0.055	20.694	-0.167	-0.167	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.065	-0.054	24.724	0.309	0.309	0.000	0.000	0.000	0.000
46	A	46	HIS	0	0.072	0.044	26.739	0.215	0.215	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.033	0.005	30.265	-0.094	-0.094	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.950	0.981	32.537	8.392	8.392	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.040	0.035	27.787	0.078	0.078	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.001	-0.004	27.080	-0.181	-0.181	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.965	-0.996	29.498	-9.081	-9.081	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.023	-0.006	32.606	0.052	0.052	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.004	-0.002	26.131	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.926	0.965	28.894	10.170	10.170	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.729	-0.838	30.421	-8.657	-8.657	0.000	0.000	0.000	0.000
56	A	56	GLN	0	-0.040	-0.023	31.408	0.375	0.375	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.022	-0.024	28.112	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.981	-0.976	29.989	-9.210	-9.210	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.795	0.909	32.627	8.781	8.781	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.007	-0.014	32.995	0.103	0.103	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.045	0.038	26.101	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.016	-0.014	28.588	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	63	CYS	0	-0.002	0.006	30.721	0.112	0.112	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.021	-0.006	32.206	0.233	0.233	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.006	-0.025	32.614	0.346	0.346	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.002	0.014	35.631	0.203	0.203	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.037	-0.015	37.306	0.280	0.280	0.000	0.000	0.000	0.000
68	A	68	TRP	0	0.048	0.029	38.298	-0.196	-0.196	0.000	0.000	0.000	0.000
69	A	69	ASN	0	0.034	0.003	34.695	0.016	0.016	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.980	0.973	38.408	7.393	7.393	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.033	0.018	34.958	0.124	0.124	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.022	-0.017	34.756	0.206	0.206	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.032	-0.015	36.729	0.102	0.102	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.813	-0.890	39.448	-7.743	-7.743	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.024	0.014	33.339	0.058	0.058	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.010	-0.004	37.760	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.873	-0.920	39.587	-6.869	-6.869	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.005	-0.004	38.980	0.108	0.108	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.034	0.014	35.038	0.041	0.041	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.037	-0.012	39.601	0.121	0.121	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.835	0.886	42.939	6.911	6.911	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.039	-0.016	41.121	0.176	0.176	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.035	-0.040	39.598	-0.103	-0.103	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.023	-0.016	41.082	0.162	0.162	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.004	0.019	45.455	0.114	0.114	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.022	0.018	43.665	0.106	0.106	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.809	0.913	42.961	6.813	6.813	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.005	-0.004	36.822	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.005	0.007	32.250	0.040	0.040	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.019	-0.003	32.084	-0.154	-0.154	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.015	-0.013	28.477	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.041	-0.045	24.247	0.119	0.119	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.004	0.003	21.855	-0.441	-0.441	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.100	0.032	24.931	0.429	0.429	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.030	0.009	22.717	0.248	0.248	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.812	-0.901	25.208	-11.891	-11.891	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.003	0.007	27.618	0.399	0.399	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.018	-0.010	28.857	0.738	0.738	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.788	-0.850	28.029	-10.803	-10.803	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.045	-0.018	31.068	0.331	0.331	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.044	0.021	33.680	0.314	0.314	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.021	0.003	31.712	0.302	0.302	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.816	0.886	33.626	9.518	9.518	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.004	0.010	36.933	0.230	0.230	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.034	0.017	38.976	0.245	0.245	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.819	0.891	36.978	8.626	8.626	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.750	0.857	40.764	7.445	7.445	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.084	-0.081	43.014	0.217	0.217	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.040	0.008	44.356	0.189	0.189	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.949	0.972	42.256	7.623	7.623	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.869	0.953	47.126	6.679	6.679	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.778	0.891	49.196	6.542	6.542	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.042	0.016	49.678	0.108	0.108	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.856	-0.936	46.379	-7.106	-7.106	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.922	0.964	46.201	6.082	6.082	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.768	0.922	46.188	6.553	6.553	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.036	-0.032	40.620	-0.188	-0.188	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.859	0.912	40.724	7.080	7.080	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.035	-0.006	36.553	0.065	0.065	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.025	0.022	38.600	-0.119	-0.119	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.031	-0.033	33.614	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.055	0.041	35.125	0.115	0.115	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.024	0.011	33.919	-0.592	-0.592	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.058	-0.043	30.570	-0.199	-0.199	0.000	0.000	0.000	0.000
125	A	125	SER	0	0.035	0.024	30.109	-0.345	-0.345	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.113	-0.068	22.361	-0.633	-0.633	0.000	0.000	0.000	0.000
127	A	127	HIS	0	0.010	-0.006	27.760	0.316	0.316	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.011	-0.016	24.445	-0.024	-0.024	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.902	0.950	19.703	15.117	15.117	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.022	-0.019	22.706	-0.366	-0.366	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.084	0.025	24.349	0.250	0.250	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.040	0.048	26.931	0.290	0.290	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.026	-0.042	26.811	0.377	0.377	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.078	-0.011	23.497	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.022	-0.004	26.924	0.089	0.089	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.026	0.029	30.492	0.275	0.275	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.038	-0.012	25.862	0.103	0.103	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.079	0.072	29.233	-0.118	-0.118	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.074	-0.068	26.266	-0.294	-0.294	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.090	0.039	27.126	-0.530	-0.530	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.925	0.973	23.472	12.658	12.658	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.055	-0.039	21.327	-0.922	-0.922	0.000	0.000	0.000	0.000
143	A	143	GLN	0	0.016	-0.004	23.549	-0.220	-0.220	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.860	0.906	25.590	10.262	10.262	0.000	0.000	0.000	0.000
145	A	145	PRO	0	-0.038	-0.022	21.185	0.178	0.178	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.055	-0.027	19.217	-0.486	-0.486	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.842	-0.866	24.822	-10.120	-10.120	0.000	0.000	0.000	0.000
148	A	148	PRO	0	-0.026	-0.013	28.492	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.025	0.005	26.870	-0.242	-0.242	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.034	-0.015	30.935	0.343	0.343	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.039	0.010	33.524	0.123	0.123	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.030	0.011	37.177	0.031	0.031	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.019	0.009	34.134	0.082	0.082	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.836	-0.904	37.286	-7.447	-7.447	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.055	-0.034	32.469	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	156	PHE	0	0.053	0.034	37.768	0.161	0.161	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.887	-0.938	38.368	-8.041	-8.041	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.014	-0.012	36.816	0.152	0.152	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.023	-0.004	38.965	0.162	0.162	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.027	-0.009	42.178	0.341	0.341	0.000	0.000	0.000	0.000
161	A	161	VAL	0	0.073	0.029	44.189	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.857	-0.942	46.937	-6.453	-6.453	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.853	-0.922	42.560	-7.406	-7.406	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.015	0.009	42.440	-0.063	-0.063	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.863	0.912	44.754	6.298	6.298	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.830	0.918	46.004	6.875	6.875	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.842	0.935	41.536	7.495	7.495	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.062	-0.008	45.724	-0.176	-0.176	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.024	-0.001	47.181	0.067	0.067	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.901	-0.947	48.570	-6.100	-6.100	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.864	-0.947	46.705	-6.637	-6.637	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.072	-0.023	43.066	-0.213	-0.213	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.085	-0.024	41.576	0.065	0.065	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.008	-0.009	39.630	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.023	0.021	40.273	-0.051	-0.051	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.035	-0.019	33.518	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.020	-0.004	36.458	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.797	-0.885	30.343	-10.424	-10.424	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.014	-0.010	34.529	0.135	0.135	0.000	0.000	0.000	0.000
180	A	180	ILE	0	0.009	-0.010	33.653	0.183	0.183	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.018	0.022	31.795	-0.327	-0.327	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.051	0.018	28.445	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.801	-0.885	23.431	-13.211	-13.211	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.018	-0.020	26.581	-0.293	-0.293	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.008	0.017	28.964	0.098	0.098	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.012	-0.006	29.227	0.269	0.269	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.062	0.039	32.088	0.280	0.280	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.004	-0.006	35.210	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.031	0.032	37.797	0.095	0.095	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.013	0.006	40.223	0.120	0.120	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.811	0.884	43.937	6.512	6.512	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.874	-0.928	46.073	-6.399	-6.399	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.020	0.015	40.196	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.010	-0.002	40.541	-0.053	-0.053	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.839	-0.917	44.528	-6.391	-6.391	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.802	-0.879	47.542	-6.118	-6.118	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.019	0.010	43.550	0.035	0.035	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.695	0.807	45.644	6.778	6.778	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.879	0.921	47.454	6.151	6.151	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.023	0.018	47.284	0.070	0.070	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.070	-0.026	44.888	-0.067	-0.067	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.822	-0.886	47.535	-6.424	-6.424	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.923	-0.954	51.032	-5.961	-5.961	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.040	-0.032	48.932	0.051	0.051	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.726	-0.810	49.644	-6.537	-6.537	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.020	-0.002	44.476	-0.101	-0.101	0.000	0.000	0.000	0.000
207	A	207	LEU	0	-0.022	-0.024	41.926	0.059	0.059	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.023	0.010	41.674	-0.163	-0.163	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.019	-0.021	36.077	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	PHE	0	0.011	-0.004	37.302	-0.080	-0.080	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.789	-0.869	30.513	-10.576	-10.576	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.673	-0.873	33.299	-8.558	-8.558	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.068	-0.033	26.585	-0.186	-0.186	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.065	-0.049	25.905	-0.274	-0.274	0.000	0.000	0.000	0.000
215	A	215	CYS	0	0.021	0.000	29.230	-0.024	-0.024	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.033	0.031	32.603	0.277	0.277	0.000	0.000	0.000	0.000
217	A	217	MET	0	-0.081	-0.035	31.649	-0.151	-0.151	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.057	0.010	33.712	-0.162	-0.162	0.000	0.000	0.000	0.000
219	A	219	ARG	1	0.804	0.897	28.556	10.807	10.807	0.000	0.000	0.000	0.000
220	A	220	THR	0	0.019	0.004	34.322	0.097	0.097	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.057	0.028	37.411	0.220	0.220	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.870	0.935	39.366	7.538	7.538	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.012	0.020	37.168	-0.243	-0.243	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.028	-0.024	34.804	-0.361	-0.361	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.057	0.022	37.005	0.228	0.228	0.000	0.000	0.000	0.000
226	A	226	TYR	0	0.013	-0.002	38.961	0.179	0.179	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.057	-0.035	41.558	0.154	0.154	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.844	0.934	40.698	7.735	7.735	0.000	0.000	0.000	0.000
229	A	229	TYR	0	-0.025	-0.029	39.339	0.094	0.094	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.007	0.019	44.611	0.178	0.178	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.036	-0.019	44.720	0.152	0.152	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.012	0.001	44.372	-0.174	-0.174	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.003	0.021	40.539	0.106	0.106	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.758	-0.862	42.998	-6.853	-6.853	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.020	-0.020	37.389	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.004	0.017	36.386	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	237	THR	0	-0.020	-0.021	32.125	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.024	0.009	31.417	-0.132	-0.132	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.054	0.006	26.407	-0.178	-0.178	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.824	0.920	22.310	13.667	13.667	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.069	0.052	25.803	-0.105	-0.105	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.033	-0.019	28.429	0.174	0.174	0.000	0.000	0.000	0.000
243	A	243	GLY	0	0.060	0.015	27.295	0.297	0.297	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.017	-0.013	27.269	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.018	0.011	23.066	-0.112	-0.112	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.064	-0.027	22.228	-0.700	-0.700	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.044	-0.031	20.762	0.323	0.323	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.017	0.013	23.528	0.322	0.322	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.026	-0.011	26.883	-0.237	-0.237	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.021	-0.017	28.955	0.176	0.176	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.003	-0.001	32.708	-0.112	-0.112	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.016	0.006	35.419	0.102	0.102	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.014	0.010	38.972	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	254	ASN	0	0.056	0.025	41.912	0.077	0.077	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.765	-0.911	45.589	-6.718	-6.718	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.732	0.876	47.226	6.744	6.744	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.045	0.010	42.511	-0.013	-0.013	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.081	-0.033	43.075	-0.338	-0.338	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.001	-0.004	42.625	0.160	0.160	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.055	-0.015	37.952	-0.027	-0.027	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.861	-0.915	42.253	-6.714	-6.714	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.033	-0.039	41.813	-0.223	-0.223	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.037	0.025	39.285	0.098	0.098	0.000	0.000	0.000	0.000
264	A	264	ASP	-1	-0.790	-0.855	38.530	-7.853	-7.853	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.000	-0.014	31.201	-0.141	-0.141	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.041	0.022	33.643	0.249	0.249	0.000	0.000	0.000	0.000
267	A	267	THR	0	-0.012	0.002	27.862	-0.348	-0.348	0.000	0.000	0.000	0.000
268	A	268	THR	0	0.007	0.010	27.294	0.384	0.384	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.017	0.005	22.826	0.176	0.176	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.043	0.034	27.895	0.029	0.029	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.080	0.030	29.625	0.311	0.311	0.000	0.000	0.000	0.000
272	A	272	ASN	0	0.010	0.010	27.127	0.343	0.343	0.000	0.000	0.000	0.000
273	A	273	PRO	0	0.018	0.002	30.938	-0.014	-0.014	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.027	0.017	25.972	0.154	0.154	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.015	0.005	27.100	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	CYS	0	-0.057	0.001	28.739	0.120	0.120	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.828	0.905	32.022	9.292	9.292	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.011	0.011	28.719	0.196	0.196	0.000	0.000	0.000	0.000
279	A	279	GLY	0	0.066	0.034	30.681	0.127	0.127	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.063	-0.037	32.524	0.233	0.233	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.050	-0.035	33.011	0.291	0.291	0.000	0.000	0.000	0.000
282	A	282	VAL	0	-0.014	-0.004	30.360	0.158	0.158	0.000	0.000	0.000	0.000
283	A	283	ILE	0	0.019	0.005	33.655	0.170	0.170	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.822	0.913	36.925	8.129	8.129	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.910	-0.952	35.489	-8.279	-8.279	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.015	33.661	0.112	0.112	0.000	0.000	0.000	0.000
287	A	287	THR	0	-0.071	-0.055	37.722	0.165	0.165	0.000	0.000	0.000	0.000
288	A	288	LYS	1	0.912	0.972	40.593	8.042	8.042	0.000	0.000	0.000	0.000
289	A	289	GLU	-1	-0.905	-0.966	42.598	-6.734	-6.734	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.042	0.028	44.558	-0.073	-0.073	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.005	0.004	35.022	-0.183	-0.183	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.028	-0.020	38.535	-0.214	-0.214	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.866	-0.939	40.904	-7.309	-7.309	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.856	-0.932	40.048	-7.954	-7.954	0.000	0.000	0.000	0.000
295	A	295	VAL	0	-0.053	-0.025	36.282	-0.152	-0.152	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.893	-0.949	38.650	-7.368	-7.368	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.968	-0.977	41.376	-7.127	-7.127	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.873	0.946	36.887	8.440	8.440	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.006	-0.005	37.139	-0.155	-0.155	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.017	-0.011	38.153	-0.092	-0.092	0.000	0.000	0.000	0.000
301	A	301	TYR	0	-0.080	-0.053	38.868	0.139	0.139	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.006	-0.007	32.839	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	303	MET	0	0.009	0.013	37.222	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.839	0.919	38.796	7.240	7.240	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.884	0.941	37.921	8.331	8.331	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.017	-0.005	33.521	-0.088	-0.088	0.000	0.000	0.000	0.000
307	A	307	GLN	0	-0.008	-0.020	37.512	0.022	0.022	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.866	-0.935	40.639	-7.234	-7.234	0.000	0.000	0.000	0.000
309	A	309	MET	0	-0.035	-0.011	33.851	-0.049	-0.049	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.844	0.921	38.498	7.492	7.492	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.876	-0.938	39.586	-7.225	-7.225	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.889	-0.913	41.150	-7.678	-7.678	0.000	0.000	0.000	0.000
313	A	313	TYR	0	-0.049	-0.034	36.727	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.853	-0.926	38.880	-7.674	-7.674	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.041	-0.022	34.624	-0.017	-0.017	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.053	-0.033	34.604	-0.353	-0.353	0.000	0.000	0.000	0.000
317	A	317	ALA	0	-0.025	-0.004	35.892	0.247	0.247	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.828	-0.916	36.418	-8.104	-8.104	0.000	0.000	0.000	0.000
319	A	319	VAL	0	-0.020	-0.006	35.317	-0.368	-0.368	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.776	0.888	32.851	9.458	9.458	0.000	0.000	0.000	0.000
321	A	321	GLY	0	0.030	-0.016	34.863	-0.323	-0.323	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.045	-0.011	35.702	0.322	0.322	0.000	0.000	0.000	0.000
323	A	323	GLY	0	0.020	0.026	35.891	-0.216	-0.216	0.000	0.000	0.000	0.000
324	A	324	LEU	0	0.023	0.017	32.504	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	325	MET	0	-0.062	-0.011	30.074	-0.451	-0.451	0.000	0.000	0.000	0.000
326	A	326	ILE	0	0.020	0.013	31.433	0.267	0.267	0.000	0.000	0.000	0.000
327	A	327	GLY	0	-0.017	-0.014	30.560	-0.498	-0.498	0.000	0.000	0.000	0.000
328	A	328	ILE	0	0.019	0.013	30.687	0.365	0.365	0.000	0.000	0.000	0.000
329	A	329	GLN	0	0.025	0.023	30.783	-0.329	-0.329	0.000	0.000	0.000	0.000
330	A	330	PHE	0	0.030	0.004	28.499	0.156	0.156	0.000	0.000	0.000	0.000
331	A	331	ARG	1	0.872	0.917	32.986	8.434	8.434	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.932	-0.982	32.176	-10.124	-10.124	0.000	0.000	0.000	0.000
333	A	333	GLU	-1	-0.859	-0.899	32.150	-9.172	-9.172	0.000	0.000	0.000	0.000
334	A	334	VAL	0	0.022	0.019	30.413	-0.217	-0.217	0.000	0.000	0.000	0.000
335	A	335	SER	0	0.026	0.018	24.714	-0.189	-0.189	0.000	0.000	0.000	0.000
336	A	336	ASN	0	0.035	0.004	25.281	-0.479	-0.479	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.887	0.938	17.085	15.937	15.937	0.000	0.000	0.000	0.000
338	A	338	GLU	-1	-0.853	-0.908	21.913	-12.705	-12.705	0.000	0.000	0.000	0.000
339	A	339	VAL	0	0.074	0.043	24.041	-0.250	-0.250	0.000	0.000	0.000	0.000
340	A	340	ALA	0	0.008	-0.003	21.923	-0.058	-0.058	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.083	-0.050	19.089	-0.766	-0.766	0.000	0.000	0.000	0.000
342	A	342	LYS	1	0.927	0.971	21.200	11.855	11.855	0.000	0.000	0.000	0.000
343	A	343	CYS	0	-0.031	-0.002	24.310	0.426	0.426	0.000	0.000	0.000	0.000
344	A	344	PHE	0	0.010	0.003	16.219	-0.104	-0.104	0.000	0.000	0.000	0.000
345	A	345	GLU	-1	-0.927	-0.972	20.908	-14.394	-14.394	0.000	0.000	0.000	0.000
346	A	346	ASN	0	-0.091	-0.060	22.260	0.397	0.397	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.871	0.953	21.238	14.440	14.440	0.000	0.000	0.000	0.000
348	A	348	LEU	0	0.012	0.022	24.033	0.138	0.138	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.059	-0.022	19.167	-0.511	-0.511	0.000	0.000	0.000	0.000
350	A	350	VAL	0	0.045	0.018	22.223	0.507	0.507	0.000	0.000	0.000	0.000
351	A	351	VAL	0	-0.025	-0.021	20.771	-0.830	-0.830	0.000	0.000	0.000	0.000
352	A	352	PRO	0	-0.007	-0.004	20.572	0.522	0.522	0.000	0.000	0.000	0.000
353	A	353	ALA	0	-0.019	0.004	23.167	-0.337	-0.337	0.000	0.000	0.000	0.000
354	A	354	GLY	0	-0.009	-0.001	25.249	-0.050	-0.050	0.000	0.000	0.000	0.000
355	A	355	ASN	0	-0.036	-0.023	27.675	0.226	0.226	0.000	0.000	0.000	0.000
356	A	356	ASN	0	0.068	0.036	28.307	-0.313	-0.313	0.000	0.000	0.000	0.000
357	A	357	THR	0	0.000	-0.002	28.325	0.045	0.045	0.000	0.000	0.000	0.000
358	A	358	ILE	0	-0.030	-0.007	25.013	-0.705	-0.705	0.000	0.000	0.000	0.000
359	A	359	ARG	1	0.725	0.827	23.288	13.148	13.148	0.000	0.000	0.000	0.000
360	A	360	PHE	0	0.034	0.008	26.448	-0.462	-0.462	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.028	-0.014	25.016	0.301	0.301	0.000	0.000	0.000	0.000
362	A	362	PRO	0	0.040	0.051	27.037	-0.416	-0.416	0.000	0.000	0.000	0.000
363	A	363	PRO	0	0.024	0.026	27.479	0.101	0.101	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.016	-0.017	29.582	0.246	0.246	0.000	0.000	0.000	0.000
365	A	365	THR	0	-0.072	-0.049	31.505	0.210	0.210	0.000	0.000	0.000	0.000
366	A	366	VAL	0	-0.045	0.003	31.631	0.035	0.035	0.000	0.000	0.000	0.000
367	A	367	GLU	-1	-0.865	-0.943	33.143	-8.352	-8.352	0.000	0.000	0.000	0.000
368	A	368	TYR	0	0.042	0.006	35.401	-0.185	-0.185	0.000	0.000	0.000	0.000
369	A	369	GLY	0	0.057	0.026	36.995	-0.040	-0.040	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.792	-0.867	31.497	-10.345	-10.345	0.000	0.000	0.000	0.000
371	A	371	ILE	0	0.008	0.003	32.529	-0.276	-0.276	0.000	0.000	0.000	0.000
372	A	372	ASP	-1	-0.878	-0.915	34.633	-8.225	-8.225	0.000	0.000	0.000	0.000
373	A	373	LEU	0	0.022	0.010	31.554	-0.070	-0.070	0.000	0.000	0.000	0.000
374	A	374	ALA	0	0.018	0.022	30.304	-0.199	-0.199	0.000	0.000	0.000	0.000
375	A	375	VAL	0	-0.004	-0.010	31.237	-0.131	-0.131	0.000	0.000	0.000	0.000
376	A	376	GLU	-1	-0.867	-0.929	34.109	-9.002	-9.002	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.044	-0.034	27.828	-0.070	-0.070	0.000	0.000	0.000	0.000
378	A	378	LEU	0	0.007	-0.003	29.259	-0.190	-0.190	0.000	0.000	0.000	0.000
379	A	379	LYS	1	0.853	0.915	31.152	8.136	8.136	0.000	0.000	0.000	0.000
380	A	380	LYS	1	0.836	0.917	32.297	9.368	9.368	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.038	-0.016	27.625	-0.059	-0.059	0.000	0.000	0.000	0.000
382	A	382	LEU	0	-0.006	-0.014	30.626	-0.008	-0.008	0.000	0.000	0.000	0.000
383	A	383	GLN	0	-0.046	-0.021	33.177	0.245	0.245	0.000	0.000	0.000	0.000
384	A	384	GLY	0	-0.057	-0.021	32.868	0.242	0.242	0.000	0.000	0.000	0.000
385	A	385	ILE	-1	-0.983	-0.966	28.066	-10.226	-10.226	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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