FMO DATABASE

FMODB ID: 46GJN

Calculation Name: 4LMA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate | (4s)-2-methyl-2,4-pentanediol

Ligand 3-letter code: PLP | MPD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4LMA

Chain ID: A

ChEMBL ID:

UniProt ID: A8YBS4

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	318
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4557286.794119
FMO2-HF: Nuclear repulsion	4436387.043727
FMO2-HF: Total energy	-120899.750392
FMO2-MP2: Total energy	-121249.178861

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.
-62.021	-59.965	2.549	-1.293	-3.313	-0.008

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 : 0.871 / q_NPA : 0.923

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	ILE	0	0.024	0.008	2.341	2.976	5.006	2.550	-1.283	-3.297	-0.008
4	A	4	ALA	0	0.025	0.033	4.591	-2.065	-2.039	-0.001	-0.010	-0.016	0.000
5	A	5	HIS	1	0.852	0.908	8.253	22.568	22.568	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.769	-0.849	10.131	-18.264	-18.264	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.037	0.004	12.923	-0.877	-0.877	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.052	-0.054	14.949	0.383	0.383	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.828	-0.907	10.556	-27.416	-27.416	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.061	-0.030	10.473	-0.930	-0.930	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.048	-0.016	14.173	0.604	0.604	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.012	-0.003	17.315	-0.659	-0.659	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.808	0.886	14.179	20.279	20.279	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.031	-0.014	18.671	-0.377	-0.377	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.032	0.016	20.682	0.203	0.203	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.032	0.011	22.660	0.548	0.548	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.039	-0.019	25.649	-0.267	-0.267	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.014	0.012	28.236	0.211	0.211	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.031	-0.008	31.730	-0.078	-0.078	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.045	-0.030	32.431	0.083	0.083	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.865	0.919	35.372	8.792	8.792	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.023	0.021	37.764	0.181	0.181	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.058	0.003	37.921	0.183	0.183	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.024	-0.015	37.732	0.206	0.206	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.039	-0.016	42.826	0.188	0.188	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.871	-0.920	44.027	-6.821	-6.821	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.009	0.019	45.975	0.097	0.097	0.000	0.000	0.000	0.000
28	A	28	CYS	0	-0.101	-0.031	42.401	0.029	0.029	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.029	0.023	43.928	-0.044	-0.044	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.006	0.020	41.364	-0.092	-0.092	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.901	0.934	31.512	9.609	9.609	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.022	0.012	35.423	-0.199	-0.199	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.044	-0.030	30.550	-0.124	-0.124	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.002	0.007	30.573	0.122	0.122	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.838	0.921	22.913	13.251	13.251	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	-0.004	24.697	0.336	0.336	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.717	-0.817	24.264	-13.747	-13.747	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.019	-0.011	24.951	-0.149	-0.149	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.040	-0.023	20.200	0.111	0.111	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.053	-0.020	20.032	-1.391	-1.391	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.021	0.006	17.012	0.498	0.498	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.019	0.016	19.409	0.198	0.198	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.010	0.001	22.677	0.820	0.820	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.031	-0.044	24.489	0.844	0.844	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.061	0.035	24.927	-0.380	-0.380	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.876	0.942	26.304	9.955	9.955	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.743	-0.884	21.587	-13.336	-13.336	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.760	0.839	21.786	13.645	13.645	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.003	0.001	23.356	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.015	-0.008	25.588	0.169	0.169	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.026	-0.006	19.561	-0.107	-0.107	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.062	-0.044	22.445	-0.490	-0.490	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.042	-0.020	23.576	0.382	0.382	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.010	0.020	23.326	0.325	0.325	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.049	0.015	18.979	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.029	-0.010	22.394	0.054	0.054	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.041	0.020	25.141	0.215	0.215	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.783	-0.866	21.347	-14.329	-14.329	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.907	0.956	21.839	13.830	13.830	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.045	-0.019	24.173	0.138	0.138	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.015	-0.003	26.920	0.399	0.399	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.057	-0.029	28.458	0.363	0.363	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.049	-0.017	26.214	0.313	0.313	0.000	0.000	0.000	0.000
64	A	64	ASN	0	0.064	0.026	25.814	-0.166	-0.166	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.005	0.005	22.481	0.447	0.447	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.898	-0.939	25.627	-11.456	-11.456	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.060	-0.031	27.813	0.496	0.496	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.016	0.012	29.278	0.203	0.203	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.026	-0.002	30.363	-0.200	-0.200	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.012	0.003	26.914	0.199	0.199	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.025	0.006	31.614	0.127	0.127	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.752	-0.888	33.102	-9.340	-9.340	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.026	0.020	35.070	0.029	0.029	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.055	-0.050	32.848	-0.142	-0.142	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.060	0.019	35.771	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.021	0.017	34.591	0.020	0.020	0.000	0.000	0.000	0.000
77	A	77	ASN	0	0.021	-0.016	29.129	0.057	0.057	0.000	0.000	0.000	0.000
78	A	78	THR	0	0.000	-0.020	29.011	-0.397	-0.397	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.063	0.037	29.023	-0.265	-0.265	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.013	-0.003	25.992	-0.131	-0.131	0.000	0.000	0.000	0.000
81	A	81	ALA	0	0.008	0.027	24.512	-0.387	-0.387	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.004	0.007	24.288	-0.499	-0.499	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.013	0.007	25.766	-0.228	-0.228	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.017	0.007	20.404	-0.392	-0.392	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.029	-0.031	21.098	-0.795	-0.795	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.029	-0.014	21.784	-0.351	-0.351	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.004	0.002	22.523	-0.173	-0.173	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.064	-0.029	17.631	-0.341	-0.341	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.787	0.882	18.079	15.114	15.114	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.019	0.024	20.237	0.123	0.123	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.076	-0.058	23.035	0.675	0.675	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.841	0.918	26.138	10.155	10.155	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.002	0.003	28.283	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.002	0.004	30.802	0.111	0.111	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.027	-0.007	30.934	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.005	-0.007	35.228	0.108	0.108	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.031	-0.017	36.109	-0.175	-0.175	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.013	0.024	39.980	0.119	0.119	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.872	-0.962	42.134	-6.801	-6.801	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.003	0.002	43.782	-0.076	-0.076	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.081	-0.006	35.765	-0.120	-0.120	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.056	0.012	37.209	0.049	0.049	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.070	0.032	37.663	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.869	-0.929	31.718	-9.736	-9.736	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.926	0.956	32.514	8.976	8.976	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.908	0.951	33.163	7.449	7.449	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.000	0.007	33.155	-0.141	-0.141	0.000	0.000	0.000	0.000
108	A	108	MET	0	0.002	-0.006	26.246	-0.314	-0.314	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.024	-0.013	28.741	-0.375	-0.375	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.947	0.977	29.929	8.796	8.796	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.026	-0.007	27.484	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.024	-0.014	21.835	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.004	0.009	26.351	-0.189	-0.189	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.022	-0.004	28.835	0.133	0.133	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.037	-0.017	30.700	0.312	0.312	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.035	-0.027	33.178	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.791	-0.855	36.666	-7.210	-7.210	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.032	-0.018	40.234	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.001	-0.011	42.556	0.115	0.115	0.000	0.000	0.000	0.000
120	A	120	PRO	0	0.093	0.045	45.308	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.019	0.009	46.854	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.009	-0.005	47.901	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.005	-0.005	48.672	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.018	0.015	45.951	-0.072	-0.072	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.011	-0.015	38.909	-0.081	-0.081	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.967	0.998	43.600	6.262	6.262	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.073	0.028	46.296	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.004	0.012	40.899	-0.039	-0.039	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.005	0.002	41.304	-0.136	-0.136	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.002	0.003	42.801	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.787	0.853	43.127	7.201	7.201	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.023	0.002	39.181	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.021	-0.023	40.656	-0.046	-0.046	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.091	0.057	42.669	-0.087	-0.087	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.035	0.002	38.543	0.008	0.008	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.017	-0.013	37.461	-0.136	-0.136	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.913	-0.956	39.883	-7.233	-7.233	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.098	-0.058	42.499	0.163	0.163	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.058	-0.026	36.833	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.007	0.008	38.915	-0.113	-0.113	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.026	0.004	35.503	-0.156	-0.156	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.032	-0.004	34.047	-0.346	-0.346	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.012	-0.003	30.405	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.007	0.008	33.554	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.011	-0.003	28.781	-0.056	-0.056	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.056	0.024	32.761	0.178	0.178	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.064	0.044	32.816	-0.187	-0.187	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.026	-0.024	33.928	-0.126	-0.126	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.813	0.881	36.374	8.119	8.119	0.000	0.000	0.000	0.000
150	A	150	ASN	0	0.019	0.037	30.893	-0.132	-0.132	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.070	0.013	32.412	-0.211	-0.211	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.000	-0.016	27.209	-0.256	-0.256	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.035	-0.033	27.804	-0.643	-0.643	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.035	0.002	28.889	-0.302	-0.302	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.898	-0.919	25.937	-12.086	-12.086	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.000	0.006	21.040	-0.329	-0.329	0.000	0.000	0.000	0.000
157	A	157	HIS	0	-0.005	0.028	24.443	-0.590	-0.590	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.862	0.937	27.100	10.548	10.548	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.007	-0.014	22.289	-0.186	-0.186	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.054	-0.020	19.787	-0.713	-0.713	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.008	-0.025	22.248	-0.176	-0.176	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.031	0.023	25.041	0.169	0.169	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.777	-0.842	22.235	-12.637	-12.637	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.730	-0.825	20.527	-15.236	-15.236	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.010	0.011	22.963	0.187	0.187	0.000	0.000	0.000	0.000
166	A	166	TRP	0	0.026	0.021	25.681	0.426	0.426	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.006	-0.004	18.368	0.087	0.087	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.910	-0.962	22.053	-14.280	-14.280	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.094	-0.064	24.619	0.461	0.461	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.942	-0.968	25.773	-11.522	-11.522	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.025	-0.005	27.846	0.355	0.355	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.043	-0.040	30.516	0.614	0.614	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.033	-0.007	31.203	0.306	0.306	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.813	-0.893	33.409	-8.521	-8.521	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.006	0.000	36.349	0.210	0.210	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.020	0.006	32.144	-0.328	-0.328	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.019	0.015	35.432	0.270	0.270	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.020	-0.030	34.255	-0.307	-0.307	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.054	0.038	35.991	0.227	0.227	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.020	-0.014	36.072	-0.312	-0.312	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.004	0.010	36.151	0.191	0.191	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.029	-0.028	32.986	0.152	0.152	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.063	0.029	35.914	0.070	0.070	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.029	0.029	32.173	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.029	-0.031	29.413	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.041	0.022	31.361	-0.189	-0.189	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.002	0.006	33.720	0.119	0.119	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.040	0.009	30.078	0.042	0.042	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.003	-0.020	28.931	-0.178	-0.178	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.018	0.020	31.109	0.051	0.051	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.820	-0.903	32.515	-9.555	-9.555	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.026	-0.001	27.653	0.105	0.105	0.000	0.000	0.000	0.000
193	A	193	ILE	0	0.006	0.015	29.253	0.053	0.053	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.821	0.891	32.386	8.150	8.150	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.112	-0.058	32.528	0.144	0.144	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.759	0.845	25.895	11.752	11.752	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.805	0.890	33.464	9.149	9.149	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.020	0.002	35.983	0.058	0.058	0.000	0.000	0.000	0.000
199	A	199	SER	0	-0.024	-0.004	39.217	0.102	0.102	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.021	-0.008	33.833	0.036	0.036	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.000	-0.002	37.908	0.070	0.070	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.036	-0.034	36.741	-0.293	-0.293	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.024	0.014	38.901	0.219	0.219	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.000	-0.004	39.115	-0.253	-0.253	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.005	0.002	39.538	0.173	0.173	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.780	-0.871	40.702	-7.209	-7.209	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.002	-0.011	42.799	0.070	0.070	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.014	0.003	45.307	0.095	0.095	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.027	-0.018	48.430	0.201	0.201	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.076	-0.053	46.294	0.071	0.071	0.000	0.000	0.000	0.000
211	A	211	PRO	0	0.016	0.030	47.019	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.008	-0.006	46.769	0.093	0.093	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.050	-0.038	42.308	0.021	0.021	0.000	0.000	0.000	0.000
214	A	214	SER	0	-0.056	-0.052	46.721	0.033	0.033	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.031	-0.002	49.556	0.137	0.137	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.017	0.001	51.325	0.156	0.156	0.000	0.000	0.000	0.000
217	A	217	ASN	0	-0.030	-0.028	51.897	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.010	-0.001	49.105	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.011	0.005	49.432	0.157	0.157	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.041	-0.011	48.148	-0.175	-0.175	0.000	0.000	0.000	0.000
221	A	221	HIS	0	-0.018	-0.008	41.649	0.093	0.093	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.963	0.967	43.644	6.659	6.659	0.000	0.000	0.000	0.000
223	A	223	ILE	0	0.022	0.025	39.344	-0.252	-0.252	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.015	-0.026	35.868	-0.279	-0.279	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.038	-0.021	35.218	-0.216	-0.216	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.045	-0.026	35.924	-0.231	-0.231	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.065	0.029	38.524	0.127	0.127	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.030	-0.017	40.298	0.105	0.105	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.036	0.026	42.272	0.085	0.085	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.047	-0.028	41.012	0.137	0.137	0.000	0.000	0.000	0.000
231	A	231	ILE	0	0.051	0.029	43.290	-0.154	-0.154	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.048	-0.030	38.865	0.026	0.026	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.805	-0.891	39.823	-7.745	-7.745	0.000	0.000	0.000	0.000
234	A	234	VAL	0	-0.078	-0.021	34.740	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.043	-0.006	36.295	-0.252	-0.252	0.000	0.000	0.000	0.000
236	A	236	ARG	1	0.822	0.865	36.564	8.662	8.662	0.000	0.000	0.000	0.000
237	A	237	THR	0	0.032	-0.006	39.256	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.850	-0.886	41.302	-7.834	-7.834	0.000	0.000	0.000	0.000
239	A	239	LEU	0	-0.030	-0.012	37.057	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	ILE	0	-0.033	-0.004	40.310	-0.160	-0.160	0.000	0.000	0.000	0.000
241	A	241	ASP	-1	-0.786	-0.860	41.547	-7.615	-7.615	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.811	-0.869	43.537	-6.812	-6.812	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.018	-0.013	43.580	-0.234	-0.234	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.005	0.009	43.537	0.149	0.149	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.017	-0.015	44.469	-0.117	-0.117	0.000	0.000	0.000	0.000
246	A	246	VAL	0	-0.023	-0.003	43.176	0.021	0.021	0.000	0.000	0.000	0.000
247	A	247	SER	0	0.004	-0.026	45.918	-0.021	-0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.758	-0.889	44.962	-7.107	-7.107	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.891	-0.965	44.678	-6.669	-6.669	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.809	-0.874	45.456	-6.810	-6.810	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.009	0.010	41.088	-0.170	-0.170	0.000	0.000	0.000	0.000
252	A	252	PHE	0	-0.030	-0.023	40.701	-0.233	-0.233	0.000	0.000	0.000	0.000
253	A	253	GLN	0	0.008	-0.002	41.366	-0.250	-0.250	0.000	0.000	0.000	0.000
254	A	254	PHE	0	0.070	0.031	40.042	-0.139	-0.139	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.008	0.011	37.281	-0.237	-0.237	0.000	0.000	0.000	0.000
256	A	256	ARG	1	0.843	0.921	37.414	7.801	7.801	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.781	0.851	39.400	7.248	7.248	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.037	0.019	33.990	-0.119	-0.119	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.046	-0.018	34.396	-0.214	-0.214	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.902	0.948	35.451	7.365	7.365	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.818	-0.885	38.085	-7.556	-7.556	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.751	-0.866	33.700	-8.919	-8.919	0.000	0.000	0.000	0.000
263	A	263	GLY	0	0.010	0.026	32.164	-0.296	-0.296	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.006	0.003	28.918	-0.362	-0.362	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.001	0.017	30.596	0.318	0.318	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.001	-0.010	30.427	-0.488	-0.488	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.015	-0.004	32.102	0.287	0.287	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.003	0.013	34.013	-0.057	-0.057	0.000	0.000	0.000	0.000
269	A	269	SER	0	0.014	0.005	35.212	0.016	0.016	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.019	-0.030	33.156	-0.117	-0.117	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.008	0.019	35.086	0.012	0.012	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.030	0.004	38.418	0.156	0.156	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.033	-0.030	34.333	0.300	0.300	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.016	0.006	36.989	0.024	0.024	0.000	0.000	0.000	0.000
275	A	275	CYS	0	-0.022	-0.002	38.592	0.136	0.136	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.055	0.024	40.894	0.127	0.127	0.000	0.000	0.000	0.000
277	A	277	ALA	0	-0.003	-0.010	38.326	0.068	0.068	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.008	-0.012	40.372	0.029	0.029	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.056	0.024	42.785	0.019	0.019	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.038	-0.005	40.484	0.142	0.142	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.005	-0.002	41.192	0.051	0.051	0.000	0.000	0.000	0.000
282	A	282	GLN	0	-0.012	-0.024	43.218	0.061	0.061	0.000	0.000	0.000	0.000
283	A	283	ARG	1	0.761	0.873	46.472	7.070	7.070	0.000	0.000	0.000	0.000
284	A	284	PRO	0	0.059	0.015	47.276	-0.117	-0.117	0.000	0.000	0.000	0.000
285	A	285	GLU	-1	-0.911	-0.951	47.509	-6.677	-6.677	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.065	-0.064	43.376	-0.146	-0.146	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.886	-0.938	43.147	-7.059	-7.059	0.000	0.000	0.000	0.000
288	A	288	GLY	0	-0.045	-0.023	41.127	-0.022	-0.022	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.852	0.946	39.383	7.161	7.161	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.047	-0.013	31.663	-0.043	-0.043	0.000	0.000	0.000	0.000
291	A	291	ILE	0	0.017	0.005	36.118	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.010	0.007	30.108	-0.168	-0.168	0.000	0.000	0.000	0.000
293	A	293	VAL	0	0.007	0.006	32.835	0.176	0.176	0.000	0.000	0.000	0.000
294	A	294	ILE	0	0.003	0.000	29.749	-0.385	-0.385	0.000	0.000	0.000	0.000
295	A	295	GLN	0	0.072	0.026	27.803	0.050	0.050	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.018	-0.014	28.929	-0.420	-0.420	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.038	-0.027	28.103	-0.180	-0.180	0.000	0.000	0.000	0.000
298	A	298	PHE	0	0.063	0.043	26.712	0.291	0.291	0.000	0.000	0.000	0.000
299	A	299	GLY	0	-0.014	-0.013	28.815	0.179	0.179	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.920	-0.954	28.664	-10.146	-10.146	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.898	0.952	26.288	11.247	11.247	0.000	0.000	0.000	0.000
302	A	302	TYR	0	-0.017	-0.009	32.299	0.227	0.227	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.034	0.013	35.081	0.266	0.266	0.000	0.000	0.000	0.000
304	A	304	SER	0	0.043	0.001	33.702	0.250	0.250	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.038	-0.027	35.747	0.219	0.219	0.000	0.000	0.000	0.000
306	A	306	LEU	0	0.000	-0.005	38.050	0.205	0.205	0.000	0.000	0.000	0.000
307	A	307	MET	0	-0.040	-0.009	38.415	0.131	0.131	0.000	0.000	0.000	0.000
308	A	308	PHE	0	-0.007	-0.008	36.837	0.126	0.126	0.000	0.000	0.000	0.000
309	A	309	GLN	0	0.014	0.014	41.809	0.186	0.186	0.000	0.000	0.000	0.000
310	A	310	ASN	0	0.026	0.014	43.991	0.181	0.181	0.000	0.000	0.000	0.000
311	A	311	ILE	0	-0.051	-0.022	42.989	0.147	0.147	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.926	-0.967	44.000	-6.942	-6.942	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.952	-0.991	47.814	-6.472	-6.472	0.000	0.000	0.000	0.000
314	A	314	ARG	1	0.876	0.933	46.859	6.617	6.617	0.000	0.000	0.000	0.000
315	A	315	GLU	-1	-0.979	-0.971	49.870	-6.113	-6.113	0.000	0.000	0.000	0.000
316	A	316	LEU	0	-0.052	-0.023	50.746	0.079	0.079	0.000	0.000	0.000	0.000
317	A	317	THR	0	-0.116	-0.059	53.737	0.092	0.092	0.000	0.000	0.000	0.000
318	A	318	LEU	-1	-0.947	-0.960	56.433	-5.223	-5.223	0.000	0.000	0.000	0.000

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