FMO DATABASE

FMODB ID: NLM6Q

Calculation Name: 5YB0-B-Xray547

Preferred Name:

Target Type:

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

Ligand 3-letter code: PLP | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5YB0

Chain ID: B

ChEMBL ID:

UniProt ID: Q60I38

Base Structure: X-ray

Registration Date: 2025-10-06

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	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5683106.743919
FMO2-HF: Nuclear repulsion	5544519.825539
FMO2-HF: Total energy	-138586.91838
FMO2-MP2: Total energy	-138988.999937

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:6:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
-0.73700000000001	3.977	8.259	-6.141	-6.83	-0.055

Interaction energy analysis for fragmet #1(A:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.833 / q_NPA : 0.911

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	8	ASN	0	0.020	0.011	3.674	5.723	7.413	-0.015	-0.534	-1.140	0.000
4	A	9	PHE	0	0.047	0.029	4.811	2.947	3.000	-0.001	-0.007	-0.045	0.000
311	A	316	GLY	0	-0.021	0.005	2.933	-9.290	-8.656	0.131	-0.307	-0.458	-0.002
312	A	317	ILE	0	-0.037	-0.024	2.113	-24.987	-22.848	6.405	-4.967	-3.576	-0.052
313	A	318	ILE	0	0.032	0.000	2.436	5.085	5.295	1.740	-0.325	-1.626	-0.001
314	A	319	GLY	0	0.002	-0.012	5.183	0.875	0.863	-0.001	-0.001	0.015	0.000
5	A	10	GLY	0	0.009	0.010	7.865	2.929	2.929	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.015	-0.008	9.737	0.668	0.668	0.000	0.000	0.000	0.000
7	A	12	GLY	0	0.024	0.027	12.616	1.401	1.401	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.047	-0.044	11.975	0.952	0.952	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.003	0.028	10.012	-0.757	-0.757	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.021	-0.003	7.360	-0.792	-0.792	0.000	0.000	0.000	0.000
11	A	16	MET	0	0.009	0.006	8.644	2.294	2.294	0.000	0.000	0.000	0.000
12	A	17	ALA	0	0.045	0.027	10.337	-1.923	-1.923	0.000	0.000	0.000	0.000
13	A	18	LYS	1	1.001	0.989	8.795	28.855	28.855	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.723	-0.852	12.479	-16.066	-16.066	0.000	0.000	0.000	0.000
15	A	20	VAL	0	-0.021	0.001	15.063	1.058	1.058	0.000	0.000	0.000	0.000
16	A	21	ILE	0	-0.028	-0.008	10.386	0.664	0.664	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.930	-0.962	14.100	-19.531	-19.531	0.000	0.000	0.000	0.000
18	A	23	ALA	0	-0.009	0.001	16.532	0.974	0.974	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.080	-0.056	17.466	1.091	1.091	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.046	0.019	19.424	0.195	0.195	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.935	0.976	20.702	12.941	12.941	0.000	0.000	0.000	0.000
22	A	27	ALA	0	-0.021	-0.002	20.772	0.509	0.509	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.029	0.012	21.403	0.302	0.302	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.020	-0.006	24.029	0.535	0.535	0.000	0.000	0.000	0.000
25	A	30	ASN	0	-0.034	-0.025	26.433	-0.638	-0.638	0.000	0.000	0.000	0.000
26	A	31	PHE	0	0.005	0.004	28.431	0.205	0.205	0.000	0.000	0.000	0.000
27	A	32	TRP	0	-0.022	0.007	31.793	-0.142	-0.142	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.928	-0.970	33.842	-8.359	-8.359	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.008	-0.017	32.199	0.182	0.182	0.000	0.000	0.000	0.000
30	A	35	LEU	0	0.017	0.014	30.921	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	36	SER	0	0.017	-0.004	25.293	-0.267	-0.267	0.000	0.000	0.000	0.000
32	A	37	ILE	0	-0.030	-0.046	24.055	0.304	0.304	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.061	-0.042	22.696	0.075	0.075	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.860	-0.917	26.936	-9.618	-9.618	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.078	-0.020	30.016	0.358	0.358	0.000	0.000	0.000	0.000
36	A	41	SER	0	0.025	0.022	32.229	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	42	HIS	0	0.050	0.016	33.046	-0.149	-0.149	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.851	0.899	34.390	7.952	7.952	0.000	0.000	0.000	0.000
39	A	44	SER	0	0.009	0.012	34.810	0.149	0.149	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.912	0.928	36.620	7.727	7.727	0.000	0.000	0.000	0.000
41	A	46	GLU	-1	-0.795	-0.888	33.378	-8.335	-8.335	0.000	0.000	0.000	0.000
42	A	47	TRP	0	0.034	0.008	26.909	-0.301	-0.301	0.000	0.000	0.000	0.000
43	A	48	ILE	0	-0.005	0.000	32.668	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.010	0.003	34.551	0.063	0.063	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.026	0.030	27.828	-0.150	-0.150	0.000	0.000	0.000	0.000
46	A	51	MET	0	-0.021	0.008	29.985	-0.402	-0.402	0.000	0.000	0.000	0.000
47	A	52	ASN	0	0.015	-0.003	31.666	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.802	-0.870	28.862	-10.617	-10.617	0.000	0.000	0.000	0.000
49	A	54	THR	0	-0.026	-0.038	26.172	-0.329	-0.329	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.866	0.937	28.837	8.547	8.547	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.010	0.014	31.628	0.009	0.009	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.015	-0.004	26.386	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	58	MET	0	-0.013	0.002	27.169	-0.360	-0.360	0.000	0.000	0.000	0.000
54	A	59	LYS	1	0.917	0.951	28.826	8.352	8.352	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.812	-0.870	30.584	-10.090	-10.090	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.073	-0.042	24.851	-0.082	-0.082	0.000	0.000	0.000	0.000
57	A	62	MET	0	-0.075	-0.053	27.017	-0.337	-0.337	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.909	-0.928	29.329	-8.756	-8.756	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.058	-0.018	30.248	0.164	0.164	0.000	0.000	0.000	0.000
60	A	65	PRO	0	0.030	0.019	34.265	0.125	0.125	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.851	-0.939	38.126	-7.637	-7.637	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.064	-0.037	40.723	0.065	0.065	0.000	0.000	0.000	0.000
63	A	68	TYR	0	-0.053	-0.039	35.495	0.080	0.080	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.922	-0.977	36.484	-7.969	-7.969	0.000	0.000	0.000	0.000
65	A	70	ILE	0	-0.029	-0.005	30.330	-0.202	-0.202	0.000	0.000	0.000	0.000
66	A	71	LEU	0	-0.042	-0.028	31.632	0.215	0.215	0.000	0.000	0.000	0.000
67	A	72	PHE	0	0.012	-0.007	26.738	-0.382	-0.382	0.000	0.000	0.000	0.000
68	A	73	PHE	0	0.056	0.024	28.128	0.205	0.205	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.050	0.016	26.578	-0.472	-0.472	0.000	0.000	0.000	0.000
70	A	75	GLY	0	-0.001	-0.015	26.792	0.166	0.166	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.003	0.007	24.412	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	77	ALA	0	0.050	0.007	24.470	0.389	0.389	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.023	-0.018	25.765	0.247	0.247	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.017	0.027	27.940	0.313	0.313	0.000	0.000	0.000	0.000
75	A	80	GLN	0	0.054	0.027	28.849	0.521	0.521	0.000	0.000	0.000	0.000
76	A	81	PHE	0	-0.026	-0.008	26.708	0.161	0.161	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.054	0.044	32.071	0.250	0.250	0.000	0.000	0.000	0.000
78	A	83	MET	0	-0.038	-0.006	33.227	0.201	0.201	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.022	0.008	33.302	0.257	0.257	0.000	0.000	0.000	0.000
80	A	85	ALA	0	0.025	0.029	36.105	0.232	0.232	0.000	0.000	0.000	0.000
81	A	86	MET	0	-0.051	-0.037	38.290	0.240	0.240	0.000	0.000	0.000	0.000
82	A	87	ASN	0	-0.039	-0.044	38.274	0.297	0.297	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.006	-0.001	37.996	0.146	0.146	0.000	0.000	0.000	0.000
84	A	89	LEU	0	-0.027	0.009	40.737	0.120	0.120	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.028	-0.011	42.904	0.122	0.122	0.000	0.000	0.000	0.000
86	A	91	LYS	1	0.890	0.949	46.559	6.016	6.016	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.863	0.935	45.476	6.362	6.362	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.020	0.032	40.106	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	94	CYS	0	-0.083	-0.015	40.561	0.050	0.050	0.000	0.000	0.000	0.000
90	A	95	TYR	0	0.078	0.034	33.676	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.017	0.014	33.059	0.153	0.153	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.770	-0.850	32.457	-9.601	-9.601	0.000	0.000	0.000	0.000
93	A	98	THR	0	0.001	-0.037	28.449	0.132	0.132	0.000	0.000	0.000	0.000
94	A	99	GLY	0	0.054	0.008	27.044	-0.429	-0.429	0.000	0.000	0.000	0.000
95	A	100	VAL	0	-0.042	-0.014	25.004	0.194	0.194	0.000	0.000	0.000	0.000
96	A	101	TRP	0	0.014	-0.009	21.000	0.237	0.237	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.057	0.056	26.771	0.218	0.218	0.000	0.000	0.000	0.000
98	A	103	SER	0	0.014	-0.017	30.033	0.329	0.329	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.844	0.936	24.856	11.559	11.559	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.026	0.019	30.271	0.228	0.228	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.005	0.002	31.947	0.249	0.249	0.000	0.000	0.000	0.000
102	A	107	LYS	1	0.820	0.912	33.741	8.144	8.144	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.851	-0.936	32.580	-8.501	-8.501	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.004	-0.003	35.549	0.226	0.226	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.894	-0.954	37.918	-7.661	-7.661	0.000	0.000	0.000	0.000
106	A	111	ASN	0	-0.084	-0.039	36.745	0.306	0.306	0.000	0.000	0.000	0.000
107	A	112	ILE	0	-0.056	-0.023	38.850	0.146	0.146	0.000	0.000	0.000	0.000
108	A	113	GLY	0	-0.023	-0.019	41.843	0.200	0.200	0.000	0.000	0.000	0.000
109	A	114	GLU	-1	-0.900	-0.949	43.106	-6.574	-6.574	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.019	0.007	38.545	-0.068	-0.068	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.943	0.973	41.991	6.852	6.852	0.000	0.000	0.000	0.000
112	A	117	ILE	0	0.011	0.000	37.113	-0.144	-0.144	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.034	-0.018	38.890	0.156	0.156	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.021	0.011	38.114	0.097	0.097	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.066	-0.062	34.823	-0.156	-0.156	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.004	-0.017	31.427	0.098	0.098	0.000	0.000	0.000	0.000
117	A	122	LYS	1	0.969	0.990	32.494	8.195	8.195	0.000	0.000	0.000	0.000
118	A	123	ASP	-1	-0.848	-0.906	33.517	-8.773	-8.773	0.000	0.000	0.000	0.000
119	A	124	LYS	1	0.939	0.982	32.601	8.753	8.753	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.013	-0.001	26.764	-0.247	-0.247	0.000	0.000	0.000	0.000
121	A	126	TYR	0	-0.040	-0.041	27.641	-0.466	-0.466	0.000	0.000	0.000	0.000
122	A	127	THR	0	-0.038	-0.020	27.019	-0.275	-0.275	0.000	0.000	0.000	0.000
123	A	128	TYR	0	-0.120	-0.086	28.438	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.025	0.032	28.306	-0.037	-0.037	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.037	-0.008	32.059	0.140	0.140	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.897	-0.955	35.737	-8.379	-8.379	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.011	-0.016	35.572	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.007	-0.012	40.304	0.072	0.072	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.011	0.015	39.180	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	135	PRO	0	-0.018	0.009	42.805	0.134	0.134	0.000	0.000	0.000	0.000
131	A	136	SER	0	0.028	-0.012	45.247	-0.095	-0.095	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.860	-0.929	47.755	-6.303	-6.303	0.000	0.000	0.000	0.000
133	A	138	TYR	0	-0.043	-0.025	43.980	0.055	0.055	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.779	-0.901	44.144	-6.663	-6.663	0.000	0.000	0.000	0.000
135	A	140	TYR	0	-0.050	-0.051	36.821	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	141	PHE	0	0.046	0.017	36.477	0.041	0.041	0.000	0.000	0.000	0.000
137	A	142	HIS	0	0.038	0.044	30.742	-0.183	-0.183	0.000	0.000	0.000	0.000
138	A	143	ILE	0	0.013	-0.001	30.959	0.004	0.004	0.000	0.000	0.000	0.000
139	A	144	THR	0	-0.020	-0.019	25.935	-0.125	-0.125	0.000	0.000	0.000	0.000
140	A	145	THR	0	0.001	-0.013	25.632	0.105	0.105	0.000	0.000	0.000	0.000
141	A	146	ASN	0	0.040	0.046	20.128	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	147	ASN	0	0.034	0.029	23.072	-0.077	-0.077	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.015	-0.036	17.640	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	149	ILE	0	-0.075	-0.030	18.734	-0.900	-0.900	0.000	0.000	0.000	0.000
145	A	150	TYR	0	0.042	0.014	20.982	-0.149	-0.149	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.076	0.046	21.056	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	152	THR	0	-0.025	-0.008	21.796	0.021	0.021	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.841	-0.931	23.182	-13.404	-13.404	0.000	0.000	0.000	0.000
149	A	154	ILE	0	0.005	0.002	25.886	0.224	0.224	0.000	0.000	0.000	0.000
150	A	155	ARG	1	0.803	0.890	24.980	11.654	11.654	0.000	0.000	0.000	0.000
151	A	156	LYS	1	0.920	0.964	28.356	9.498	9.498	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.758	-0.842	31.302	-9.866	-9.866	0.000	0.000	0.000	0.000
153	A	158	ILE	0	-0.040	-0.019	33.379	0.200	0.200	0.000	0.000	0.000	0.000
154	A	159	GLU	-1	-0.808	-0.891	36.153	-7.683	-7.683	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.027	-0.043	39.526	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	161	PRO	0	-0.044	-0.002	40.988	0.085	0.085	0.000	0.000	0.000	0.000
157	A	162	ILE	0	0.029	0.020	41.985	0.031	0.031	0.000	0.000	0.000	0.000
158	A	163	PRO	0	-0.011	-0.001	40.291	-0.177	-0.177	0.000	0.000	0.000	0.000
159	A	164	LEU	0	0.038	0.025	34.613	-0.048	-0.048	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.006	-0.009	33.267	-0.105	-0.105	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.009	-0.003	29.760	-0.040	-0.040	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.795	-0.853	25.396	-11.785	-11.785	0.000	0.000	0.000	0.000
163	A	168	MET	0	0.033	0.012	25.271	-0.199	-0.199	0.000	0.000	0.000	0.000
164	A	169	SER	0	-0.051	-0.077	21.410	-0.576	-0.576	0.000	0.000	0.000	0.000
165	A	170	SER	0	-0.094	-0.024	19.107	-0.712	-0.712	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.766	-0.863	19.486	-12.913	-12.913	0.000	0.000	0.000	0.000
167	A	172	ILE	0	0.065	0.055	21.627	0.169	0.169	0.000	0.000	0.000	0.000
168	A	173	LEU	0	0.001	-0.021	20.771	-0.697	-0.697	0.000	0.000	0.000	0.000
169	A	174	SER	0	-0.039	-0.016	20.287	-0.384	-0.384	0.000	0.000	0.000	0.000
170	A	175	LYS	1	0.914	0.949	21.204	11.749	11.749	0.000	0.000	0.000	0.000
171	A	176	PRO	0	-0.026	-0.004	24.669	0.082	0.082	0.000	0.000	0.000	0.000
172	A	177	ILE	0	-0.017	-0.015	27.847	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	178	ASP	-1	-0.789	-0.877	30.498	-8.282	-8.282	0.000	0.000	0.000	0.000
174	A	179	ILE	0	-0.020	-0.024	30.503	0.074	0.074	0.000	0.000	0.000	0.000
175	A	180	SER	0	-0.069	-0.052	34.252	0.173	0.173	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.837	0.922	35.996	8.333	8.333	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.066	-0.061	31.275	0.052	0.052	0.000	0.000	0.000	0.000
178	A	183	SER	0	-0.049	-0.021	35.676	0.259	0.259	0.000	0.000	0.000	0.000
179	A	184	LEU	0	-0.017	-0.015	32.614	0.073	0.073	0.000	0.000	0.000	0.000
180	A	185	ILE	0	0.043	0.036	28.344	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.020	-0.045	27.470	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	187	ALA	0	0.029	0.015	23.038	-0.241	-0.241	0.000	0.000	0.000	0.000
183	A	188	GLY	0	-0.019	-0.009	21.723	0.136	0.136	0.000	0.000	0.000	0.000
184	A	189	ALA	0	0.041	0.013	20.120	-0.358	-0.358	0.000	0.000	0.000	0.000
185	A	190	GLN	0	0.005	0.010	15.676	-0.310	-0.310	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.843	0.913	14.742	14.017	14.017	0.000	0.000	0.000	0.000
187	A	192	ASN	0	0.034	-0.012	14.799	-1.899	-1.899	0.000	0.000	0.000	0.000
188	A	193	CYS	0	-0.038	0.003	17.165	0.332	0.332	0.000	0.000	0.000	0.000
189	A	194	GLY	0	0.058	0.027	17.171	0.493	0.493	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.018	0.010	15.589	-0.853	-0.853	0.000	0.000	0.000	0.000
191	A	196	ALA	0	-0.016	-0.014	16.611	0.623	0.623	0.000	0.000	0.000	0.000
192	A	197	GLY	0	0.014	0.017	18.392	0.120	0.120	0.000	0.000	0.000	0.000
193	A	198	VAL	0	-0.030	-0.014	21.622	0.552	0.552	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.054	-0.020	22.511	-0.617	-0.617	0.000	0.000	0.000	0.000
195	A	200	ILE	0	0.007	0.006	23.494	0.375	0.375	0.000	0.000	0.000	0.000
196	A	201	VAL	0	-0.008	-0.007	26.625	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	202	ILE	0	0.014	0.007	28.380	0.075	0.075	0.000	0.000	0.000	0.000
198	A	203	ILE	0	-0.009	-0.006	32.029	0.028	0.028	0.000	0.000	0.000	0.000
199	A	204	LYS	1	0.926	0.965	35.607	7.450	7.450	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.936	0.964	38.950	7.379	7.379	0.000	0.000	0.000	0.000
201	A	206	GLU	-1	-0.866	-0.916	41.135	-6.849	-6.849	0.000	0.000	0.000	0.000
202	A	207	ILE	0	-0.049	-0.022	38.663	0.146	0.146	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.042	0.022	39.368	0.023	0.023	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.024	0.022	43.279	0.025	0.025	0.000	0.000	0.000	0.000
205	A	210	LYS	1	0.863	0.927	43.566	7.155	7.155	0.000	0.000	0.000	0.000
206	A	211	VAL	0	-0.019	0.008	44.081	0.097	0.097	0.000	0.000	0.000	0.000
207	A	212	GLN	0	0.047	0.022	47.008	0.018	0.018	0.000	0.000	0.000	0.000
208	A	213	ARG	1	0.880	0.919	48.493	5.779	5.779	0.000	0.000	0.000	0.000
209	A	214	LYS	1	0.886	0.965	43.778	6.825	6.825	0.000	0.000	0.000	0.000
210	A	215	ILE	0	0.082	0.034	41.349	-0.131	-0.131	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.001	0.006	40.891	0.104	0.104	0.000	0.000	0.000	0.000
212	A	217	ILE	0	0.065	0.027	41.264	-0.169	-0.169	0.000	0.000	0.000	0.000
213	A	218	ILE	0	-0.017	-0.006	35.751	-0.075	-0.075	0.000	0.000	0.000	0.000
214	A	219	LEU	0	-0.007	-0.011	35.728	-0.264	-0.264	0.000	0.000	0.000	0.000
215	A	220	ASP	-1	-0.805	-0.882	38.004	-7.226	-7.226	0.000	0.000	0.000	0.000
216	A	221	TYR	0	0.021	-0.031	33.103	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	222	GLN	0	-0.021	-0.009	38.455	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	223	VAL	0	-0.005	0.015	40.517	0.040	0.040	0.000	0.000	0.000	0.000
219	A	224	HIS	0	-0.027	-0.020	35.707	-0.070	-0.070	0.000	0.000	0.000	0.000
220	A	225	ILE	0	-0.021	-0.011	37.744	-0.087	-0.087	0.000	0.000	0.000	0.000
221	A	226	LEU	0	-0.010	0.003	39.038	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	227	ASN	0	-0.049	-0.028	39.472	0.144	0.144	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.015	0.012	36.260	-0.279	-0.279	0.000	0.000	0.000	0.000
224	A	229	SER	0	0.016	0.004	32.425	-0.296	-0.296	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.078	-0.006	33.464	-0.341	-0.341	0.000	0.000	0.000	0.000
226	A	231	TYR	0	0.083	0.050	35.672	0.233	0.233	0.000	0.000	0.000	0.000
227	A	232	ASN	0	-0.006	-0.006	33.306	0.173	0.173	0.000	0.000	0.000	0.000
228	A	233	THR	0	-0.001	-0.013	31.767	0.038	0.038	0.000	0.000	0.000	0.000
229	A	234	PRO	0	0.022	0.030	29.894	-0.106	-0.106	0.000	0.000	0.000	0.000
230	A	235	PRO	0	0.023	0.004	24.990	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	236	VAL	0	0.018	0.008	25.542	-0.447	-0.447	0.000	0.000	0.000	0.000
232	A	237	ILE	0	0.061	0.031	20.824	-0.206	-0.206	0.000	0.000	0.000	0.000
233	A	238	SER	0	-0.006	-0.023	20.860	-0.312	-0.312	0.000	0.000	0.000	0.000
234	A	239	ILE	0	0.024	0.018	21.783	-0.393	-0.393	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.024	0.016	21.735	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	241	THR	0	-0.035	-0.027	17.782	-0.498	-0.498	0.000	0.000	0.000	0.000
237	A	242	VAL	0	0.023	0.027	19.725	-0.479	-0.479	0.000	0.000	0.000	0.000
238	A	243	ASN	0	-0.057	-0.038	21.945	-0.296	-0.296	0.000	0.000	0.000	0.000
239	A	244	GLN	0	0.028	-0.001	19.895	0.467	0.467	0.000	0.000	0.000	0.000
240	A	245	THR	0	-0.018	-0.021	17.927	-0.710	-0.710	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.022	-0.011	19.629	-0.157	-0.157	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.840	0.906	22.906	11.583	11.583	0.000	0.000	0.000	0.000
243	A	248	TYR	0	-0.032	-0.003	15.700	-0.179	-0.179	0.000	0.000	0.000	0.000
244	A	249	ILE	0	0.016	-0.003	18.905	-0.066	-0.066	0.000	0.000	0.000	0.000
245	A	250	LYS	1	0.840	0.896	21.535	10.617	10.617	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.804	0.886	19.355	15.725	15.725	0.000	0.000	0.000	0.000
247	A	252	ILE	0	-0.051	-0.022	18.262	0.064	0.064	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.023	0.012	22.320	-0.130	-0.130	0.000	0.000	0.000	0.000
249	A	254	GLY	0	0.020	0.014	24.464	0.418	0.418	0.000	0.000	0.000	0.000
250	A	255	LEU	0	0.017	-0.010	23.239	-0.446	-0.446	0.000	0.000	0.000	0.000
251	A	256	LYS	1	0.978	0.999	24.462	10.560	10.560	0.000	0.000	0.000	0.000
252	A	257	LYS	1	0.891	0.941	21.016	14.054	14.054	0.000	0.000	0.000	0.000
253	A	258	ILE	0	-0.048	-0.018	18.857	-0.710	-0.710	0.000	0.000	0.000	0.000
254	A	259	GLN	0	0.006	-0.010	20.307	-0.392	-0.392	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.887	-0.920	22.217	-13.789	-13.789	0.000	0.000	0.000	0.000
256	A	261	LEU	0	0.000	-0.005	16.928	-0.443	-0.443	0.000	0.000	0.000	0.000
257	A	262	ASN	0	-0.038	-0.037	17.122	-2.066	-2.066	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.859	-0.935	18.796	-12.827	-12.827	0.000	0.000	0.000	0.000
259	A	264	GLU	-1	-0.784	-0.846	18.168	-15.321	-15.321	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.785	0.913	13.662	20.786	20.786	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.020	0.008	16.623	-0.372	-0.372	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.788	0.862	19.090	14.622	14.622	0.000	0.000	0.000	0.000
263	A	268	LEU	0	-0.006	-0.005	15.856	0.284	0.284	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.038	0.015	13.809	-0.087	-0.087	0.000	0.000	0.000	0.000
265	A	270	TYR	0	-0.055	-0.065	16.892	0.474	0.474	0.000	0.000	0.000	0.000
266	A	271	ALA	0	-0.045	-0.015	20.445	0.640	0.640	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.839	-0.925	15.947	-16.714	-16.714	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.023	-0.011	17.326	0.622	0.622	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.804	-0.861	20.354	-12.240	-12.240	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.862	0.936	20.072	15.474	15.474	0.000	0.000	0.000	0.000
271	A	276	ASN	0	0.011	0.010	18.195	0.963	0.963	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.877	0.926	21.933	11.572	11.572	0.000	0.000	0.000	0.000
273	A	278	ILE	0	-0.023	0.021	19.360	0.628	0.628	0.000	0.000	0.000	0.000
274	A	279	PHE	0	-0.050	-0.028	16.395	0.045	0.045	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.960	0.993	21.299	12.211	12.211	0.000	0.000	0.000	0.000
276	A	281	GLY	0	0.006	0.002	22.136	-0.427	-0.427	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.030	-0.021	22.488	0.409	0.409	0.000	0.000	0.000	0.000
278	A	283	VAL	0	-0.023	0.005	23.577	0.572	0.572	0.000	0.000	0.000	0.000
279	A	284	ARG	1	0.831	0.898	26.407	9.389	9.389	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.909	0.928	26.680	11.674	11.674	0.000	0.000	0.000	0.000
281	A	286	LYS	1	0.922	0.972	28.206	8.835	8.835	0.000	0.000	0.000	0.000
282	A	287	ASP	-1	-0.723	-0.840	28.658	-10.017	-10.017	0.000	0.000	0.000	0.000
283	A	288	ARG	1	0.783	0.884	23.764	12.771	12.771	0.000	0.000	0.000	0.000
284	A	289	SER	0	-0.018	-0.012	20.640	-0.103	-0.103	0.000	0.000	0.000	0.000
285	A	290	ILE	0	0.039	0.010	19.863	-0.511	-0.511	0.000	0.000	0.000	0.000
286	A	291	MET	0	-0.008	0.041	17.143	-0.867	-0.867	0.000	0.000	0.000	0.000
287	A	292	ASN	0	-0.028	-0.043	15.434	-0.528	-0.528	0.000	0.000	0.000	0.000
288	A	293	VAL	0	0.059	0.039	16.174	1.018	1.018	0.000	0.000	0.000	0.000
289	A	294	CYS	0	-0.054	-0.019	16.814	-1.113	-1.113	0.000	0.000	0.000	0.000
290	A	295	PHE	0	-0.011	-0.004	14.106	0.523	0.523	0.000	0.000	0.000	0.000
291	A	296	VAL	0	-0.010	-0.009	19.188	-0.464	-0.464	0.000	0.000	0.000	0.000
292	A	297	MET	0	0.024	0.018	19.618	-0.580	-0.580	0.000	0.000	0.000	0.000
293	A	298	GLU	-1	-0.859	-0.932	22.168	-11.226	-11.226	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.864	-0.934	25.380	-10.054	-10.054	0.000	0.000	0.000	0.000
295	A	300	GLN	0	-0.054	-0.037	26.753	-0.136	-0.136	0.000	0.000	0.000	0.000
296	A	301	TYR	0	-0.099	-0.048	24.562	0.025	0.025	0.000	0.000	0.000	0.000
297	A	302	LYS	1	1.002	1.016	23.094	12.885	12.885	0.000	0.000	0.000	0.000
298	A	303	GLN	0	-0.001	-0.007	21.512	0.186	0.186	0.000	0.000	0.000	0.000
299	A	304	LEU	0	-0.054	-0.028	18.596	-0.612	-0.612	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.920	-0.962	18.213	-14.002	-14.002	0.000	0.000	0.000	0.000
301	A	306	ASN	0	-0.003	-0.008	16.944	0.491	0.491	0.000	0.000	0.000	0.000
302	A	307	GLU	-1	-0.846	-0.907	15.871	-16.828	-16.828	0.000	0.000	0.000	0.000
303	A	308	PHE	0	-0.009	-0.011	12.433	-1.317	-1.317	0.000	0.000	0.000	0.000
304	A	309	SER	0	-0.020	-0.018	12.756	-1.739	-1.739	0.000	0.000	0.000	0.000
305	A	310	GLU	-1	-0.911	-0.959	11.388	-20.639	-20.639	0.000	0.000	0.000	0.000
306	A	311	TYR	0	0.034	0.032	11.161	-2.611	-2.611	0.000	0.000	0.000	0.000
307	A	312	ALA	0	0.053	0.006	9.017	-2.633	-2.633	0.000	0.000	0.000	0.000
308	A	313	LEU	0	-0.059	-0.023	6.448	-5.227	-5.227	0.000	0.000	0.000	0.000
309	A	314	GLN	0	0.016	0.013	6.297	-5.117	-5.117	0.000	0.000	0.000	0.000
310	A	315	LYS	1	0.866	0.937	6.858	26.288	26.288	0.000	0.000	0.000	0.000
315	A	320	ILE	0	0.024	0.024	8.563	1.962	1.962	0.000	0.000	0.000	0.000
316	A	321	LYS	1	0.985	1.007	10.720	18.684	18.684	0.000	0.000	0.000	0.000
317	A	322	GLY	0	0.039	0.031	13.334	0.154	0.154	0.000	0.000	0.000	0.000
318	A	323	HIS	0	-0.014	0.005	16.785	0.272	0.272	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.984	0.971	19.350	12.545	12.545	0.000	0.000	0.000	0.000
320	A	325	SER	0	-0.036	-0.029	21.980	0.387	0.387	0.000	0.000	0.000	0.000
321	A	326	VAL	0	0.002	0.002	20.794	0.436	0.436	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.002	0.021	21.362	0.145	0.145	0.000	0.000	0.000	0.000
323	A	328	GLY	0	0.000	-0.017	19.394	-0.415	-0.415	0.000	0.000	0.000	0.000
324	A	329	PHE	0	-0.011	-0.008	13.664	-0.641	-0.641	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.886	0.912	14.285	18.829	18.829	0.000	0.000	0.000	0.000
326	A	331	ALA	0	0.018	0.028	12.092	-1.389	-1.389	0.000	0.000	0.000	0.000
327	A	332	SER	0	-0.025	-0.025	11.757	2.146	2.146	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.026	-0.015	11.134	-2.462	-2.462	0.000	0.000	0.000	0.000
329	A	334	TYR	0	-0.003	-0.021	12.234	1.032	1.032	0.000	0.000	0.000	0.000
330	A	335	ASN	0	0.034	-0.004	13.287	-1.364	-1.364	0.000	0.000	0.000	0.000
331	A	336	ALA	0	-0.040	-0.011	11.251	-0.013	-0.013	0.000	0.000	0.000	0.000
332	A	337	VAL	0	-0.052	-0.003	8.662	-2.453	-2.453	0.000	0.000	0.000	0.000
333	A	338	THR	0	0.051	0.025	8.530	0.954	0.954	0.000	0.000	0.000	0.000
334	A	339	ILE	0	0.062	0.018	10.594	-0.951	-0.951	0.000	0.000	0.000	0.000
335	A	340	GLU	-1	-0.858	-0.934	8.233	-27.994	-27.994	0.000	0.000	0.000	0.000
336	A	341	SER	0	-0.040	-0.023	6.346	-5.978	-5.978	0.000	0.000	0.000	0.000
337	A	342	VAL	0	-0.009	-0.003	7.314	-0.539	-0.539	0.000	0.000	0.000	0.000
338	A	343	GLN	0	0.013	-0.004	10.552	1.858	1.858	0.000	0.000	0.000	0.000
339	A	344	ALA	0	-0.005	0.016	5.849	1.251	1.251	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.025	-0.010	7.881	0.723	0.723	0.000	0.000	0.000	0.000
341	A	346	ILE	0	0.024	0.006	9.676	1.705	1.705	0.000	0.000	0.000	0.000
342	A	347	LYS	1	0.844	0.906	10.229	24.886	24.886	0.000	0.000	0.000	0.000
343	A	348	CYS	0	-0.053	-0.017	9.232	0.561	0.561	0.000	0.000	0.000	0.000
344	A	349	MET	0	-0.066	-0.027	11.327	0.885	0.885	0.000	0.000	0.000	0.000
345	A	350	HIS	0	0.037	0.020	14.652	1.756	1.756	0.000	0.000	0.000	0.000
346	A	351	ASP	-1	-0.854	-0.919	13.458	-20.978	-20.978	0.000	0.000	0.000	0.000
347	A	352	PHE	0	-0.011	-0.008	14.836	0.179	0.179	0.000	0.000	0.000	0.000
348	A	353	GLU	-1	-0.918	-0.961	16.778	-13.626	-13.626	0.000	0.000	0.000	0.000
349	A	354	GLN	-1	-0.967	-0.981	20.145	-13.866	-13.866	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ILE)