FMO DATABASE

FMODB ID: 8G4MY

Calculation Name: 1M32-A-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: PLP | PO4 | POA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1M32

Chain ID: A

ChEMBL ID:

UniProt ID: P96060

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	361
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5733833.773786
FMO2-HF: Nuclear repulsion	5593537.141587
FMO2-HF: Total energy	-140296.632199
FMO2-MP2: Total energy	-140700.788021

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:5:TYR)

Summations of interaction energy for fragment #1(A:5:TYR)

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.
-112.362	-99.014	15.655	-10.578	-18.426	-0.067

Interaction energy analysis for fragmet #1(A:5:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.804 / q_NPA : 0.892

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	7	LEU	0	-0.045	-0.028	2.721	-2.518	0.038	0.545	-1.072	-2.029	-0.006
4	A	8	LEU	0	0.027	0.029	5.234	3.309	3.381	-0.001	-0.003	-0.068	0.000
317	A	321	LYS	1	0.917	0.969	2.615	22.945	26.098	4.595	-1.865	-5.883	0.024
318	A	322	GLU	-1	-1.021	-1.007	2.427	-45.507	-42.989	2.370	-1.913	-2.976	-0.024
319	A	323	GLN	0	-0.027	-0.023	4.455	-1.123	-0.959	-0.001	-0.018	-0.145	0.000
320	A	324	GLY	0	0.003	0.007	2.163	-0.268	0.056	1.854	-1.081	-1.096	-0.007
321	A	325	PHE	0	-0.028	-0.027	2.215	-25.706	-22.792	5.172	-3.955	-4.132	-0.053
322	A	326	VAL	0	-0.031	-0.023	2.305	3.279	4.873	1.122	-0.658	-2.058	-0.001
323	A	327	ILE	0	0.041	0.038	4.413	1.017	1.070	-0.001	-0.013	-0.039	0.000
5	A	9	THR	0	0.012	-0.020	7.473	2.492	2.492	0.000	0.000	0.000	0.000
6	A	10	PRO	0	0.047	0.029	10.123	0.265	0.265	0.000	0.000	0.000	0.000
7	A	11	GLY	0	0.014	0.022	11.607	1.352	1.352	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.009	-0.026	10.146	1.588	1.588	0.000	0.000	0.000	0.000
9	A	13	LEU	0	0.010	0.038	8.031	-1.501	-1.501	0.000	0.000	0.000	0.000
10	A	14	THR	0	0.032	0.016	4.972	-0.582	-0.582	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.037	0.034	7.466	1.189	1.189	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.039	-0.021	9.319	-3.286	-3.286	0.000	0.000	0.000	0.000
13	A	17	ARG	1	0.822	0.903	10.561	23.296	23.296	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.044	-0.011	12.104	0.087	0.087	0.000	0.000	0.000	0.000
15	A	19	VAL	0	-0.021	0.000	13.906	0.912	0.912	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.850	0.915	7.846	33.580	33.580	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.840	-0.921	13.646	-18.933	-18.933	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.011	0.009	16.448	0.919	0.919	0.000	0.000	0.000	0.000
19	A	23	MET	0	-0.055	-0.020	15.025	0.036	0.036	0.000	0.000	0.000	0.000
20	A	24	LEU	0	-0.082	-0.032	16.170	0.231	0.231	0.000	0.000	0.000	0.000
21	A	25	PHE	0	-0.001	-0.007	19.713	0.535	0.535	0.000	0.000	0.000	0.000
22	A	26	ASP	-1	-0.881	-0.911	23.323	-12.774	-12.774	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.042	-0.032	25.669	0.215	0.215	0.000	0.000	0.000	0.000
24	A	28	CYS	-1	-0.810	-0.836	28.256	-9.342	-9.342	0.000	0.000	0.000	0.000
25	A	29	THR	0	-0.057	-0.052	29.668	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	30	TRP	0	-0.085	-0.068	32.132	0.136	0.136	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.812	-0.924	33.850	-8.655	-8.655	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.865	-0.929	34.259	-8.469	-8.469	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.927	-0.965	31.925	-9.445	-9.445	0.000	0.000	0.000	0.000
30	A	34	TYR	0	-0.059	-0.044	26.252	-0.630	-0.630	0.000	0.000	0.000	0.000
31	A	35	ASN	0	-0.057	-0.044	30.696	-0.403	-0.403	0.000	0.000	0.000	0.000
32	A	36	ILE	0	0.093	0.044	32.935	-0.119	-0.119	0.000	0.000	0.000	0.000
33	A	37	GLY	0	-0.017	0.000	31.970	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	38	VAL	0	-0.067	-0.044	25.779	-0.405	-0.405	0.000	0.000	0.000	0.000
35	A	39	VAL	0	-0.035	-0.017	28.647	-0.232	-0.232	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.743	-0.876	29.968	-9.065	-9.065	0.000	0.000	0.000	0.000
37	A	41	GLN	0	-0.078	-0.034	29.293	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.041	-0.013	25.054	-0.219	-0.219	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.741	0.834	28.231	9.020	9.020	0.000	0.000	0.000	0.000
40	A	44	GLN	0	0.034	0.023	31.125	-0.137	-0.137	0.000	0.000	0.000	0.000
41	A	45	GLN	0	-0.032	-0.028	27.125	-0.302	-0.302	0.000	0.000	0.000	0.000
42	A	46	LEU	0	-0.025	-0.020	25.138	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	47	THR	0	0.027	0.006	28.790	0.018	0.018	0.000	0.000	0.000	0.000
44	A	48	ALA	0	-0.002	0.007	32.358	0.102	0.102	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.081	-0.026	24.899	-0.092	-0.092	0.000	0.000	0.000	0.000
46	A	50	ALA	0	-0.026	-0.010	29.327	-0.218	-0.218	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.048	-0.045	30.943	0.243	0.243	0.000	0.000	0.000	0.000
48	A	52	ALA	0	-0.013	0.009	34.634	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	53	SER	0	-0.046	-0.022	37.273	0.316	0.316	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.888	-0.949	38.766	-7.905	-7.905	0.000	0.000	0.000	0.000
51	A	55	GLY	0	-0.015	-0.005	41.341	0.035	0.035	0.000	0.000	0.000	0.000
52	A	56	TYR	0	-0.048	-0.050	35.703	0.073	0.073	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.058	0.038	36.006	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.013	-0.003	30.625	-0.276	-0.276	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.029	-0.010	31.185	0.191	0.191	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.016	0.014	26.380	-0.376	-0.376	0.000	0.000	0.000	0.000
57	A	61	LEU	0	0.012	0.008	26.700	0.402	0.402	0.000	0.000	0.000	0.000
58	A	62	GLN	0	0.028	0.002	24.822	-0.529	-0.529	0.000	0.000	0.000	0.000
59	A	63	GLY	0	0.000	0.004	22.297	0.324	0.324	0.000	0.000	0.000	0.000
60	A	64	SER	0	-0.045	-0.021	20.505	-0.508	-0.508	0.000	0.000	0.000	0.000
61	A	65	GLY	0	0.090	0.011	20.685	0.453	0.453	0.000	0.000	0.000	0.000
62	A	66	SER	0	-0.005	-0.010	22.437	0.321	0.321	0.000	0.000	0.000	0.000
63	A	67	TYR	0	0.079	0.036	24.216	0.248	0.248	0.000	0.000	0.000	0.000
64	A	68	ALA	0	0.043	0.029	25.798	0.412	0.412	0.000	0.000	0.000	0.000
65	A	69	VAL	0	0.001	0.000	26.103	0.343	0.343	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.868	-0.949	28.601	-9.611	-9.611	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.003	0.003	30.181	0.350	0.350	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.015	-0.001	31.305	0.346	0.346	0.000	0.000	0.000	0.000
69	A	73	LEU	0	-0.024	-0.014	31.857	0.307	0.307	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.027	0.006	34.480	0.260	0.260	0.000	0.000	0.000	0.000
71	A	75	SER	0	-0.005	-0.014	35.320	0.252	0.252	0.000	0.000	0.000	0.000
72	A	76	ALA	0	0.010	-0.004	36.463	0.199	0.199	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.058	-0.006	37.822	0.144	0.144	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.076	0.043	40.790	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	79	PRO	0	-0.040	-0.046	44.099	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	80	GLN	0	-0.046	-0.024	45.944	0.190	0.190	0.000	0.000	0.000	0.000
77	A	81	ASP	-1	-0.801	-0.845	42.889	-7.030	-7.030	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.858	0.928	42.901	6.802	6.802	0.000	0.000	0.000	0.000
79	A	83	VAL	0	-0.016	-0.010	36.682	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.001	0.007	38.952	0.033	0.033	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.026	-0.019	33.377	-0.145	-0.145	0.000	0.000	0.000	0.000
82	A	86	VAL	0	-0.001	-0.001	32.308	0.139	0.139	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.088	-0.059	31.092	-0.449	-0.449	0.000	0.000	0.000	0.000
84	A	88	ASN	0	0.045	-0.005	29.305	0.078	0.078	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.036	0.022	25.907	-0.350	-0.350	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.028	-0.019	23.189	0.306	0.306	0.000	0.000	0.000	0.000
87	A	91	TYR	0	-0.099	-0.051	18.827	-0.266	-0.266	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.059	0.025	25.459	0.264	0.264	0.000	0.000	0.000	0.000
89	A	93	ALA	0	0.027	0.016	28.412	0.304	0.304	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.919	0.955	21.794	12.557	12.557	0.000	0.000	0.000	0.000
91	A	95	MET	0	0.009	0.007	28.517	0.210	0.210	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.023	0.015	31.107	0.293	0.293	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.968	-0.974	28.460	-10.182	-10.182	0.000	0.000	0.000	0.000
94	A	98	MET	0	-0.055	-0.026	27.351	0.136	0.136	0.000	0.000	0.000	0.000
95	A	99	ALA	0	0.027	0.012	32.711	0.212	0.212	0.000	0.000	0.000	0.000
96	A	100	GLY	0	0.004	0.003	35.862	0.256	0.256	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.049	-0.028	31.829	0.209	0.209	0.000	0.000	0.000	0.000
98	A	102	MET	0	-0.084	-0.033	34.427	0.075	0.075	0.000	0.000	0.000	0.000
99	A	103	GLY	0	-0.029	-0.003	37.374	0.174	0.174	0.000	0.000	0.000	0.000
100	A	104	ILE	0	-0.028	-0.001	36.630	0.184	0.184	0.000	0.000	0.000	0.000
101	A	105	ALA	0	0.018	0.021	40.465	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.035	-0.041	38.493	-0.156	-0.156	0.000	0.000	0.000	0.000
103	A	107	HIS	0	-0.001	-0.012	40.207	0.116	0.116	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.030	0.027	36.707	-0.185	-0.185	0.000	0.000	0.000	0.000
105	A	109	TYR	0	0.019	0.014	35.935	0.108	0.108	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.841	-0.920	33.283	-9.467	-9.467	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.042	-0.003	32.835	0.215	0.215	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.035	0.024	31.827	0.015	0.015	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.880	-0.964	26.063	-11.442	-11.442	0.000	0.000	0.000	0.000
110	A	114	VAL	0	0.010	0.004	26.537	-0.409	-0.409	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.004	0.021	28.755	0.132	0.132	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.916	0.938	31.292	8.791	8.791	0.000	0.000	0.000	0.000
113	A	117	PRO	0	-0.008	-0.015	31.695	0.252	0.252	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.865	-0.930	34.907	-7.501	-7.501	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.035	0.002	37.704	0.100	0.100	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.013	-0.004	40.030	0.283	0.283	0.000	0.000	0.000	0.000
117	A	121	ALA	0	0.001	0.009	41.021	0.163	0.163	0.000	0.000	0.000	0.000
118	A	122	ILE	0	-0.008	-0.004	36.969	0.086	0.086	0.000	0.000	0.000	0.000
119	A	123	ASP	-1	-0.820	-0.893	41.623	-6.652	-6.652	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.003	-0.001	44.731	0.140	0.140	0.000	0.000	0.000	0.000
121	A	125	ILE	0	-0.036	-0.023	41.939	0.130	0.130	0.000	0.000	0.000	0.000
122	A	126	LEU	0	-0.038	-0.022	41.991	0.075	0.075	0.000	0.000	0.000	0.000
123	A	127	ASN	0	-0.046	-0.011	46.008	0.157	0.157	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.048	-0.012	48.610	0.141	0.141	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.804	-0.900	47.129	-6.445	-6.445	0.000	0.000	0.000	0.000
126	A	130	PRO	0	0.008	-0.006	47.651	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	131	THR	0	-0.033	-0.023	47.526	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	ILE	0	-0.056	-0.008	42.407	-0.110	-0.110	0.000	0.000	0.000	0.000
129	A	133	SER	0	0.008	-0.017	44.235	0.004	0.004	0.000	0.000	0.000	0.000
130	A	134	HIS	1	0.770	0.863	38.830	7.523	7.523	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.052	0.030	36.768	0.071	0.071	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.011	0.004	33.236	-0.118	-0.118	0.000	0.000	0.000	0.000
133	A	137	MET	0	0.008	0.017	31.089	0.097	0.097	0.000	0.000	0.000	0.000
134	A	138	VAL	0	0.008	0.013	25.012	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	139	HIS	0	0.070	0.049	26.543	-0.128	-0.128	0.000	0.000	0.000	0.000
136	A	140	SER	0	0.033	0.022	21.297	0.065	0.065	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.663	-0.809	22.820	-12.838	-12.838	0.000	0.000	0.000	0.000
138	A	142	THR	0	-0.048	-0.023	17.624	-0.559	-0.559	0.000	0.000	0.000	0.000
139	A	143	THR	0	-0.095	-0.063	18.979	-0.885	-0.885	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.010	-0.014	20.324	-0.561	-0.561	0.000	0.000	0.000	0.000
141	A	145	GLY	0	-0.029	0.001	20.533	-0.268	-0.268	0.000	0.000	0.000	0.000
142	A	146	MET	0	0.010	0.029	21.096	0.189	0.189	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.052	-0.031	24.766	-0.262	-0.262	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.020	-0.024	26.684	0.473	0.473	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.025	0.011	29.891	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	150	ILE	0	-0.005	-0.022	29.921	0.254	0.254	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.821	-0.903	33.414	-8.757	-8.757	0.000	0.000	0.000	0.000
148	A	152	GLU	-1	-0.864	-0.919	36.105	-8.065	-8.065	0.000	0.000	0.000	0.000
149	A	153	VAL	0	0.004	-0.009	35.972	0.242	0.242	0.000	0.000	0.000	0.000
150	A	154	GLY	0	0.057	0.035	37.394	0.136	0.136	0.000	0.000	0.000	0.000
151	A	155	ALA	0	-0.029	-0.020	38.530	0.213	0.213	0.000	0.000	0.000	0.000
152	A	156	LEU	0	-0.044	-0.017	40.839	0.231	0.231	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.001	-0.002	39.772	0.178	0.178	0.000	0.000	0.000	0.000
154	A	158	HIS	0	-0.041	-0.010	41.890	0.173	0.173	0.000	0.000	0.000	0.000
155	A	159	ARG	1	0.873	0.940	44.146	6.960	6.960	0.000	0.000	0.000	0.000
156	A	160	TYR	0	-0.064	-0.057	45.101	0.222	0.222	0.000	0.000	0.000	0.000
157	A	161	GLY	0	-0.005	0.005	46.326	0.073	0.073	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.781	0.900	42.580	6.707	6.707	0.000	0.000	0.000	0.000
159	A	163	THR	0	-0.022	-0.011	39.228	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	164	TYR	0	-0.046	-0.015	34.887	-0.139	-0.139	0.000	0.000	0.000	0.000
161	A	165	ILE	0	-0.010	-0.011	32.068	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	166	VAL	0	0.027	0.009	29.104	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	167	ASP	-1	-0.825	-0.910	24.925	-12.383	-12.383	0.000	0.000	0.000	0.000
164	A	168	ALA	0	0.064	0.025	25.299	-0.048	-0.048	0.000	0.000	0.000	0.000
165	A	169	MET	0	-0.073	0.006	20.120	-0.780	-0.780	0.000	0.000	0.000	0.000
166	A	170	SER	0	-0.039	-0.033	18.788	-0.496	-0.496	0.000	0.000	0.000	0.000
167	A	171	SER	0	0.034	-0.012	20.058	-0.367	-0.367	0.000	0.000	0.000	0.000
168	A	172	PHE	0	0.054	0.014	22.798	0.014	0.014	0.000	0.000	0.000	0.000
169	A	173	GLY	0	-0.001	-0.004	22.187	-0.596	-0.596	0.000	0.000	0.000	0.000
170	A	174	GLY	0	-0.039	-0.030	20.937	-0.464	-0.464	0.000	0.000	0.000	0.000
171	A	175	ILE	0	-0.005	-0.008	21.731	-0.088	-0.088	0.000	0.000	0.000	0.000
172	A	176	PRO	0	-0.052	-0.029	25.135	0.127	0.127	0.000	0.000	0.000	0.000
173	A	177	MET	0	-0.016	0.001	26.521	0.150	0.150	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.755	-0.849	30.874	-8.838	-8.838	0.000	0.000	0.000	0.000
175	A	179	ILE	0	0.011	-0.020	31.728	0.145	0.145	0.000	0.000	0.000	0.000
176	A	180	ALA	0	0.004	0.022	34.419	0.176	0.176	0.000	0.000	0.000	0.000
177	A	181	ALA	0	-0.040	-0.023	37.211	0.205	0.205	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.037	-0.018	32.733	0.095	0.095	0.000	0.000	0.000	0.000
179	A	183	HIS	0	-0.011	-0.012	36.851	0.053	0.053	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.014	0.004	32.123	0.072	0.072	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.797	-0.880	36.115	-7.747	-7.747	0.000	0.000	0.000	0.000
182	A	186	TYR	0	-0.022	-0.032	33.250	0.055	0.055	0.000	0.000	0.000	0.000
183	A	187	LEU	0	0.040	0.033	27.859	-0.094	-0.094	0.000	0.000	0.000	0.000
184	A	188	ILE	0	0.005	-0.001	25.753	-0.083	-0.083	0.000	0.000	0.000	0.000
185	A	189	SER	0	-0.007	-0.028	22.784	-0.475	-0.475	0.000	0.000	0.000	0.000
186	A	190	SER	0	0.047	0.009	18.392	-0.199	-0.199	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.025	0.028	19.010	-0.158	-0.158	0.000	0.000	0.000	0.000
188	A	192	ASN	0	-0.074	-0.044	14.104	0.183	0.183	0.000	0.000	0.000	0.000
189	A	193	LYS	1	0.890	0.932	14.174	16.517	16.517	0.000	0.000	0.000	0.000
190	A	194	CYS	0	0.015	0.028	15.823	-0.990	-0.990	0.000	0.000	0.000	0.000
191	A	195	ILE	0	0.070	0.053	18.001	0.023	0.023	0.000	0.000	0.000	0.000
192	A	196	GLN	0	-0.017	0.016	14.258	0.181	0.181	0.000	0.000	0.000	0.000
193	A	197	GLY	0	0.073	0.043	14.794	-0.744	-0.744	0.000	0.000	0.000	0.000
194	A	198	VAL	0	-0.034	-0.026	12.897	-1.554	-1.554	0.000	0.000	0.000	0.000
195	A	199	PRO	0	-0.030	-0.030	13.122	0.991	0.991	0.000	0.000	0.000	0.000
196	A	200	GLY	0	0.043	0.018	16.134	-0.135	-0.135	0.000	0.000	0.000	0.000
197	A	201	PHE	0	-0.027	-0.008	19.473	0.734	0.734	0.000	0.000	0.000	0.000
198	A	202	ALA	0	-0.019	0.005	20.978	-0.722	-0.722	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.008	-0.008	22.164	0.323	0.323	0.000	0.000	0.000	0.000
200	A	204	VAL	0	-0.001	-0.004	26.428	-0.109	-0.109	0.000	0.000	0.000	0.000
201	A	205	ILE	0	-0.023	0.005	27.865	0.112	0.112	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.006	-0.003	31.589	0.008	0.008	0.000	0.000	0.000	0.000
203	A	207	ARG	1	0.915	0.951	35.092	7.891	7.891	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.889	-0.950	38.730	-7.532	-7.532	0.000	0.000	0.000	0.000
205	A	209	GLN	0	-0.063	-0.033	40.608	0.070	0.070	0.000	0.000	0.000	0.000
206	A	210	LYS	1	0.869	0.941	40.044	7.455	7.455	0.000	0.000	0.000	0.000
207	A	211	LEU	0	0.037	0.010	35.850	0.056	0.056	0.000	0.000	0.000	0.000
208	A	212	ALA	0	0.018	-0.005	39.923	0.045	0.045	0.000	0.000	0.000	0.000
209	A	213	ALA	0	-0.023	-0.009	43.164	0.150	0.150	0.000	0.000	0.000	0.000
210	A	214	CYS	0	-0.064	-0.007	40.133	0.011	0.011	0.000	0.000	0.000	0.000
211	A	215	LYS	1	0.944	0.977	41.721	6.600	6.600	0.000	0.000	0.000	0.000
212	A	216	GLY	0	-0.013	-0.014	42.672	0.146	0.146	0.000	0.000	0.000	0.000
213	A	217	HIS	0	-0.044	-0.005	40.777	0.251	0.251	0.000	0.000	0.000	0.000
214	A	218	SER	0	0.002	0.017	36.679	-0.018	-0.018	0.000	0.000	0.000	0.000
215	A	219	ARG	1	0.965	0.969	39.252	7.309	7.309	0.000	0.000	0.000	0.000
216	A	220	SER	0	0.000	0.011	33.539	0.011	0.011	0.000	0.000	0.000	0.000
217	A	221	LEU	0	0.072	0.035	36.390	-0.069	-0.069	0.000	0.000	0.000	0.000
218	A	222	SER	0	-0.008	-0.015	31.275	0.023	0.023	0.000	0.000	0.000	0.000
219	A	223	LEU	0	-0.010	-0.006	29.153	-0.220	-0.220	0.000	0.000	0.000	0.000
220	A	224	ASP	-1	-0.855	-0.921	32.842	-8.005	-8.005	0.000	0.000	0.000	0.000
221	A	225	LEU	0	0.030	0.002	31.559	-0.083	-0.083	0.000	0.000	0.000	0.000
222	A	226	TYR	0	0.012	0.016	34.937	0.025	0.025	0.000	0.000	0.000	0.000
223	A	227	ALA	0	-0.011	-0.014	38.078	0.041	0.041	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.083	-0.050	30.251	0.270	0.270	0.000	0.000	0.000	0.000
225	A	229	TRP	0	0.038	0.021	35.133	0.058	0.058	0.000	0.000	0.000	0.000
226	A	230	ARG	1	0.829	0.898	36.299	7.546	7.546	0.000	0.000	0.000	0.000
227	A	231	CYS	0	-0.046	-0.008	36.595	0.114	0.114	0.000	0.000	0.000	0.000
228	A	232	MET	0	-0.050	-0.002	30.394	-0.066	-0.066	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.855	-0.913	36.362	-8.124	-8.124	0.000	0.000	0.000	0.000
230	A	234	ASP	-1	-0.881	-0.930	39.381	-7.214	-7.214	0.000	0.000	0.000	0.000
231	A	235	ASN	0	-0.119	-0.065	38.869	0.268	0.268	0.000	0.000	0.000	0.000
232	A	236	HIS	0	0.053	0.034	37.873	-0.280	-0.280	0.000	0.000	0.000	0.000
233	A	237	GLY	0	0.057	0.034	34.041	-0.217	-0.217	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.864	0.930	33.142	8.340	8.340	0.000	0.000	0.000	0.000
235	A	239	TRP	0	0.018	0.003	25.668	0.046	0.046	0.000	0.000	0.000	0.000
236	A	240	ARG	1	0.833	0.913	32.865	9.070	9.070	0.000	0.000	0.000	0.000
237	A	241	PHE	0	-0.022	-0.022	31.441	0.196	0.196	0.000	0.000	0.000	0.000
238	A	242	THR	0	0.059	0.024	27.471	-0.033	-0.033	0.000	0.000	0.000	0.000
239	A	243	SER	0	0.029	0.041	26.755	-0.183	-0.183	0.000	0.000	0.000	0.000
240	A	244	PRO	0	-0.010	0.006	21.299	0.095	0.095	0.000	0.000	0.000	0.000
241	A	245	THR	0	0.093	0.056	22.404	-0.579	-0.579	0.000	0.000	0.000	0.000
242	A	246	HIS	0	0.009	0.001	19.540	-0.385	-0.385	0.000	0.000	0.000	0.000
243	A	247	THR	0	-0.072	-0.068	17.804	-0.586	-0.586	0.000	0.000	0.000	0.000
244	A	248	VAL	0	-0.003	0.007	19.448	-0.351	-0.351	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.055	0.029	21.727	0.078	0.078	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.014	-0.004	16.636	-0.142	-0.142	0.000	0.000	0.000	0.000
247	A	251	PHE	0	-0.021	-0.011	18.639	-0.545	-0.545	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.061	0.027	20.443	0.177	0.177	0.000	0.000	0.000	0.000
249	A	253	GLN	0	-0.094	-0.053	18.554	1.098	1.098	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.005	-0.012	17.613	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.011	0.015	19.123	0.043	0.043	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.964	0.995	22.557	13.147	13.147	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.768	-0.820	16.495	-18.659	-18.659	0.000	0.000	0.000	0.000
254	A	258	LEU	0	-0.012	0.003	20.532	0.025	0.025	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.027	0.004	21.806	0.352	0.352	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.909	0.951	22.577	13.441	13.441	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.807	-0.867	19.376	-16.885	-16.885	0.000	0.000	0.000	0.000
258	A	262	GLY	0	-0.003	-0.003	22.700	0.174	0.174	0.000	0.000	0.000	0.000
259	A	263	GLY	0	-0.007	-0.001	24.976	0.435	0.435	0.000	0.000	0.000	0.000
260	A	264	VAL	0	0.016	0.002	24.274	-0.404	-0.404	0.000	0.000	0.000	0.000
261	A	265	ALA	0	0.001	0.009	24.993	-0.208	-0.208	0.000	0.000	0.000	0.000
262	A	266	ALA	0	0.007	0.011	24.111	-0.096	-0.096	0.000	0.000	0.000	0.000
263	A	267	ARG	1	0.835	0.912	18.492	16.527	16.527	0.000	0.000	0.000	0.000
264	A	268	HIS	0	0.020	0.015	20.697	-0.664	-0.664	0.000	0.000	0.000	0.000
265	A	269	GLN	0	-0.033	-0.014	22.522	-0.091	-0.091	0.000	0.000	0.000	0.000
266	A	270	ARG	1	0.763	0.856	14.532	19.630	19.630	0.000	0.000	0.000	0.000
267	A	271	TYR	0	-0.031	-0.044	16.000	-0.530	-0.530	0.000	0.000	0.000	0.000
268	A	272	GLN	0	0.082	0.029	18.751	-0.137	-0.137	0.000	0.000	0.000	0.000
269	A	273	GLN	0	0.005	0.017	20.460	0.294	0.294	0.000	0.000	0.000	0.000
270	A	274	ASN	0	-0.073	-0.049	15.041	0.214	0.214	0.000	0.000	0.000	0.000
271	A	275	GLN	0	0.012	-0.001	16.906	0.147	0.147	0.000	0.000	0.000	0.000
272	A	276	ARG	1	0.943	0.963	18.400	13.166	13.166	0.000	0.000	0.000	0.000
273	A	277	SER	0	-0.039	-0.027	17.883	0.434	0.434	0.000	0.000	0.000	0.000
274	A	278	LEU	0	-0.004	-0.002	13.587	-0.168	-0.168	0.000	0.000	0.000	0.000
275	A	279	VAL	0	0.024	0.007	16.985	0.088	0.088	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.001	0.006	19.972	0.457	0.457	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.014	-0.004	18.710	0.356	0.356	0.000	0.000	0.000	0.000
278	A	282	MET	0	-0.035	-0.021	15.446	-0.365	-0.365	0.000	0.000	0.000	0.000
279	A	283	ARG	1	0.813	0.862	18.795	12.711	12.711	0.000	0.000	0.000	0.000
280	A	284	ALA	0	-0.045	-0.013	21.961	0.475	0.475	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.077	-0.040	17.159	0.110	0.110	0.000	0.000	0.000	0.000
282	A	286	GLY	0	0.019	0.017	21.142	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	287	PHE	0	-0.034	-0.024	16.956	0.044	0.044	0.000	0.000	0.000	0.000
284	A	288	ASN	0	0.016	0.009	21.261	0.306	0.306	0.000	0.000	0.000	0.000
285	A	289	THR	0	-0.015	-0.010	20.865	-0.484	-0.484	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.031	-0.019	22.081	0.372	0.372	0.000	0.000	0.000	0.000
287	A	291	LEU	0	0.001	0.003	23.936	0.471	0.471	0.000	0.000	0.000	0.000
288	A	292	ASP	-1	-0.829	-0.906	25.349	-10.566	-10.566	0.000	0.000	0.000	0.000
289	A	293	ASP	-1	-0.797	-0.881	25.267	-12.102	-12.102	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.972	-0.982	26.698	-9.495	-9.495	0.000	0.000	0.000	0.000
291	A	295	LEU	0	-0.017	-0.011	27.419	0.115	0.115	0.000	0.000	0.000	0.000
292	A	296	HIS	0	-0.060	-0.028	22.461	-0.711	-0.711	0.000	0.000	0.000	0.000
293	A	297	SER	0	-0.002	0.002	21.230	0.142	0.142	0.000	0.000	0.000	0.000
294	A	298	PRO	0	0.015	0.007	20.716	-0.599	-0.599	0.000	0.000	0.000	0.000
295	A	299	ILE	0	-0.029	-0.008	16.474	-0.879	-0.879	0.000	0.000	0.000	0.000
296	A	300	ILE	0	-0.016	-0.032	14.156	-1.615	-1.615	0.000	0.000	0.000	0.000
297	A	301	THR	0	0.029	0.040	15.901	0.729	0.729	0.000	0.000	0.000	0.000
298	A	302	ALA	0	0.002	0.000	16.361	-1.082	-1.082	0.000	0.000	0.000	0.000
299	A	303	PHE	0	0.007	-0.013	15.852	0.519	0.519	0.000	0.000	0.000	0.000
300	A	304	TYR	0	0.071	0.021	19.121	-0.348	-0.348	0.000	0.000	0.000	0.000
301	A	305	SER	0	-0.082	-0.074	19.446	-0.796	-0.796	0.000	0.000	0.000	0.000
302	A	306	PRO	0	-0.035	-0.017	19.209	0.567	0.567	0.000	0.000	0.000	0.000
303	A	307	GLU	-1	-0.927	-0.959	22.128	-10.740	-10.740	0.000	0.000	0.000	0.000
304	A	308	ASP	-1	-0.849	-0.908	23.053	-11.675	-11.675	0.000	0.000	0.000	0.000
305	A	309	PRO	0	0.030	0.010	23.948	-0.351	-0.351	0.000	0.000	0.000	0.000
306	A	310	GLN	0	-0.023	-0.008	20.918	-0.426	-0.426	0.000	0.000	0.000	0.000
307	A	311	TYR	0	0.022	0.032	15.614	-0.813	-0.813	0.000	0.000	0.000	0.000
308	A	312	ARG	1	0.842	0.901	17.260	13.424	13.424	0.000	0.000	0.000	0.000
309	A	313	PHE	0	0.084	0.046	11.302	-0.935	-0.935	0.000	0.000	0.000	0.000
310	A	314	SER	0	0.005	-0.011	13.022	-1.145	-1.145	0.000	0.000	0.000	0.000
311	A	315	GLU	-1	-0.831	-0.891	11.609	-20.392	-20.392	0.000	0.000	0.000	0.000
312	A	316	PHE	0	0.044	0.022	11.587	-1.505	-1.505	0.000	0.000	0.000	0.000
313	A	317	TYR	0	-0.017	-0.005	7.117	-2.727	-2.727	0.000	0.000	0.000	0.000
314	A	318	ARG	1	0.916	0.958	6.283	20.922	20.922	0.000	0.000	0.000	0.000
315	A	319	ARG	1	0.936	0.942	6.652	15.612	15.612	0.000	0.000	0.000	0.000
316	A	320	LEU	0	0.003	0.027	7.390	-1.496	-1.496	0.000	0.000	0.000	0.000
324	A	328	TYR	0	-0.008	-0.022	8.153	-0.501	-0.501	0.000	0.000	0.000	0.000
325	A	329	PRO	0	0.047	0.039	10.969	0.793	0.793	0.000	0.000	0.000	0.000
326	A	330	GLY	0	0.037	0.031	14.237	0.044	0.044	0.000	0.000	0.000	0.000
327	A	331	LYS	1	0.895	0.936	17.637	12.660	12.660	0.000	0.000	0.000	0.000
328	A	332	VAL	0	0.008	0.016	20.380	0.287	0.287	0.000	0.000	0.000	0.000
329	A	333	SER	0	-0.031	-0.017	23.374	0.021	0.021	0.000	0.000	0.000	0.000
330	A	334	GLN	0	0.005	0.006	26.608	0.106	0.106	0.000	0.000	0.000	0.000
331	A	335	SER	0	-0.040	-0.037	24.709	0.240	0.240	0.000	0.000	0.000	0.000
332	A	336	ASP	-1	-0.849	-0.880	20.991	-13.946	-13.946	0.000	0.000	0.000	0.000
333	A	337	CYS	0	0.000	0.006	19.410	0.177	0.177	0.000	0.000	0.000	0.000
334	A	338	PHE	0	-0.055	-0.015	13.691	-0.885	-0.885	0.000	0.000	0.000	0.000
335	A	339	ARG	1	0.838	0.885	13.981	17.491	17.491	0.000	0.000	0.000	0.000
336	A	340	ILE	0	-0.006	0.001	10.605	-1.906	-1.906	0.000	0.000	0.000	0.000
337	A	341	GLY	0	-0.006	0.001	11.221	1.564	1.564	0.000	0.000	0.000	0.000
338	A	342	ASN	0	-0.055	-0.066	11.196	-1.675	-1.675	0.000	0.000	0.000	0.000
339	A	343	ILE	0	0.016	0.023	12.349	1.062	1.062	0.000	0.000	0.000	0.000
340	A	344	GLY	0	-0.004	-0.002	11.144	-2.209	-2.209	0.000	0.000	0.000	0.000
341	A	345	GLU	-1	-0.899	-0.944	9.264	-22.765	-22.765	0.000	0.000	0.000	0.000
342	A	346	VAL	0	-0.032	-0.006	9.516	-3.167	-3.167	0.000	0.000	0.000	0.000
343	A	347	TYR	0	-0.012	-0.007	11.585	3.506	3.506	0.000	0.000	0.000	0.000
344	A	348	ALA	0	0.060	0.017	13.485	-0.847	-0.847	0.000	0.000	0.000	0.000
345	A	349	ALA	0	0.000	0.009	13.514	0.153	0.153	0.000	0.000	0.000	0.000
346	A	350	ASP	-1	-0.815	-0.912	9.146	-30.831	-30.831	0.000	0.000	0.000	0.000
347	A	351	ILE	0	0.000	0.003	10.483	-1.132	-1.132	0.000	0.000	0.000	0.000
348	A	352	THR	0	-0.014	-0.010	12.884	0.784	0.784	0.000	0.000	0.000	0.000
349	A	353	ALA	0	-0.027	-0.012	9.794	0.535	0.535	0.000	0.000	0.000	0.000
350	A	354	LEU	0	-0.004	0.008	8.716	-0.247	-0.247	0.000	0.000	0.000	0.000
351	A	355	LEU	0	0.018	0.006	10.357	0.605	0.605	0.000	0.000	0.000	0.000
352	A	356	THR	0	-0.031	-0.017	13.156	1.838	1.838	0.000	0.000	0.000	0.000
353	A	357	ALA	0	0.003	0.015	8.636	0.557	0.557	0.000	0.000	0.000	0.000
354	A	358	ILE	0	-0.026	-0.027	10.713	0.550	0.550	0.000	0.000	0.000	0.000
355	A	359	ARG	1	0.951	0.974	13.003	18.105	18.105	0.000	0.000	0.000	0.000
356	A	360	THR	0	-0.048	-0.016	12.409	1.338	1.338	0.000	0.000	0.000	0.000
357	A	361	ALA	0	-0.033	-0.016	10.915	0.100	0.100	0.000	0.000	0.000	0.000
358	A	362	MET	0	-0.024	-0.001	13.007	0.142	0.142	0.000	0.000	0.000	0.000
359	A	363	TYR	0	-0.070	-0.059	14.748	0.347	0.347	0.000	0.000	0.000	0.000
360	A	364	TRP	0	-0.051	-0.021	16.067	-0.046	-0.046	0.000	0.000	0.000	0.000
361	A	365	THR	-1	-0.925	-0.943	20.440	-12.678	-12.678	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:5:TYR)