FMO DATABASE

FMODB ID: MLV1Z

Calculation Name: 1V72-A-Xray547

Preferred Name:

Target Type:

Ligand Name: pyridoxal-5'-phosphate

Ligand 3-letter code: PLP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V72

Chain ID: A

ChEMBL ID:

UniProt ID: Q59IT3

Base Structure: X-ray

Registration Date: 2025-10-05

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	345
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5090226.682342
FMO2-HF: Nuclear repulsion	4959236.611376
FMO2-HF: Total energy	-130990.070966
FMO2-MP2: Total energy	-131367.759082

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:ARG)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-333.931	-338.142	41.592	-19.605	-17.776	-0.227

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.614 / q_NPA : 1.757

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	PRO	0	0.054	0.049	1.815	-39.841	-40.679	11.997	-5.390	-5.769	-0.068
4	A	9	ALA	0	-0.010	-0.018	2.391	9.272	10.918	0.574	-0.767	-1.453	-0.004
5	A	10	LEU	0	0.039	0.016	4.028	5.268	5.399	0.005	-0.032	-0.103	0.000
328	A	333	ALA	0	-0.058	-0.026	4.367	0.034	0.081	-0.001	-0.005	-0.042	0.000
329	A	334	THR	0	-0.022	0.005	3.406	-15.680	-14.970	0.017	-0.294	-0.433	-0.002
330	A	335	THR	0	-0.042	-0.043	2.355	11.062	12.314	1.550	-1.070	-1.732	-0.006
331	A	336	ALA	0	0.033	0.009	4.465	4.259	4.298	-0.001	-0.006	-0.032	0.000
333	A	338	ASP	-1	-0.754	-0.809	1.679	-185.647	-192.981	27.452	-11.979	-8.138	-0.147
334	A	339	VAL	0	0.027	0.018	4.498	7.015	7.151	-0.001	-0.062	-0.074	0.000
6	A	11	GLY	0	-0.028	-0.006	7.317	6.573	6.573	0.000	0.000	0.000	0.000
7	A	12	PHE	0	0.034	0.016	6.893	-3.021	-3.021	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.024	0.023	11.076	2.280	2.280	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.002	-0.038	13.096	3.497	3.497	0.000	0.000	0.000	0.000
10	A	15	ASP	-1	-0.689	-0.811	11.673	-36.916	-36.916	0.000	0.000	0.000	0.000
11	A	16	ASN	0	-0.055	-0.022	12.258	-2.987	-2.987	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.011	0.012	9.879	0.959	0.959	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.044	-0.007	8.373	-3.800	-3.800	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.021	0.012	8.780	3.395	3.395	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.016	-0.011	10.576	1.204	1.204	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.004	-0.001	10.124	-4.386	-4.386	0.000	0.000	0.000	0.000
17	A	22	PRO	0	-0.011	-0.003	9.555	2.297	2.297	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.810	-0.936	12.193	-37.939	-37.939	0.000	0.000	0.000	0.000
19	A	24	VAL	0	0.000	0.006	14.718	2.457	2.457	0.000	0.000	0.000	0.000
20	A	25	ALA	0	0.002	0.005	14.214	1.765	1.765	0.000	0.000	0.000	0.000
21	A	26	GLN	0	0.010	-0.004	14.453	3.306	3.306	0.000	0.000	0.000	0.000
22	A	27	ALA	0	0.005	0.016	17.999	1.819	1.819	0.000	0.000	0.000	0.000
23	A	28	LEU	0	-0.007	-0.008	18.451	1.690	1.690	0.000	0.000	0.000	0.000
24	A	29	VAL	0	-0.004	0.018	18.431	1.350	1.350	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.951	0.983	21.417	24.328	24.328	0.000	0.000	0.000	0.000
26	A	31	HIS	0	0.008	-0.009	24.009	1.495	1.495	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.046	-0.041	23.801	0.748	0.748	0.000	0.000	0.000	0.000
28	A	33	SER	0	-0.048	0.002	26.351	0.887	0.887	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.055	0.030	29.045	0.139	0.139	0.000	0.000	0.000	0.000
30	A	35	GLN	0	-0.043	-0.017	32.573	-0.167	-0.167	0.000	0.000	0.000	0.000
31	A	36	ALA	0	0.032	0.010	32.586	-0.074	-0.074	0.000	0.000	0.000	0.000
32	A	37	GLY	0	0.035	0.032	34.547	0.168	0.168	0.000	0.000	0.000	0.000
33	A	38	PRO	0	0.014	0.002	34.688	-0.506	-0.506	0.000	0.000	0.000	0.000
34	A	39	TYR	0	-0.039	-0.035	34.251	0.247	0.247	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.011	0.012	32.918	0.050	0.050	0.000	0.000	0.000	0.000
36	A	41	THR	0	-0.049	-0.033	33.832	0.206	0.206	0.000	0.000	0.000	0.000
37	A	42	ASP	-1	-0.831	-0.878	31.026	-18.919	-18.919	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.865	-0.955	33.583	-17.131	-17.131	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.045	-0.002	25.830	-0.145	-0.145	0.000	0.000	0.000	0.000
40	A	45	THR	0	-0.007	-0.039	29.236	-0.628	-0.628	0.000	0.000	0.000	0.000
41	A	46	ALA	0	-0.020	-0.003	30.671	0.045	0.045	0.000	0.000	0.000	0.000
42	A	47	GLN	0	-0.087	-0.049	26.825	0.809	0.809	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.004	-0.001	25.728	-0.124	-0.124	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.940	0.973	28.297	17.228	17.228	0.000	0.000	0.000	0.000
45	A	50	ARG	1	0.972	0.999	31.515	17.758	17.758	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.899	0.947	23.948	23.473	23.473	0.000	0.000	0.000	0.000
47	A	52	PHE	0	0.000	-0.013	25.152	-0.262	-0.262	0.000	0.000	0.000	0.000
48	A	53	CYS	0	-0.018	0.002	29.305	0.220	0.220	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.950	-0.976	30.091	-18.951	-18.951	0.000	0.000	0.000	0.000
50	A	55	ILE	0	-0.037	-0.020	24.788	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	56	PHE	0	-0.023	-0.022	27.111	-0.280	-0.280	0.000	0.000	0.000	0.000
52	A	57	GLU	-1	-0.843	-0.908	31.148	-17.022	-17.022	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.908	0.957	34.104	16.063	16.063	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.891	-0.935	34.940	-15.740	-15.740	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.047	-0.039	31.843	0.122	0.122	0.000	0.000	0.000	0.000
56	A	61	GLU	-1	-0.933	-0.963	34.781	-15.953	-15.953	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.041	-0.013	29.370	-0.403	-0.403	0.000	0.000	0.000	0.000
58	A	63	PHE	0	-0.052	-0.040	31.212	0.206	0.206	0.000	0.000	0.000	0.000
59	A	64	LEU	0	0.016	0.018	26.008	-0.392	-0.392	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.012	-0.010	26.626	0.811	0.811	0.000	0.000	0.000	0.000
61	A	66	PRO	0	0.004	-0.004	24.523	-0.811	-0.811	0.000	0.000	0.000	0.000
62	A	67	THR	0	0.016	0.013	23.190	-0.806	-0.806	0.000	0.000	0.000	0.000
63	A	68	GLY	0	0.079	0.042	23.351	0.693	0.693	0.000	0.000	0.000	0.000
64	A	69	THR	0	0.037	0.028	24.803	0.365	0.365	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.025	-0.006	27.499	0.784	0.784	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.001	-0.009	27.219	0.698	0.698	0.000	0.000	0.000	0.000
67	A	72	ASN	0	0.042	0.010	27.137	0.801	0.801	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.012	0.021	30.397	0.628	0.628	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.049	-0.032	31.675	0.686	0.686	0.000	0.000	0.000	0.000
70	A	75	CYS	0	-0.049	-0.024	31.552	0.537	0.537	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.056	0.018	33.071	0.530	0.530	0.000	0.000	0.000	0.000
72	A	77	SER	0	-0.062	-0.034	36.240	0.564	0.564	0.000	0.000	0.000	0.000
73	A	78	ALA	0	-0.042	-0.016	38.053	0.398	0.398	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.058	-0.021	36.828	0.061	0.061	0.000	0.000	0.000	0.000
75	A	80	THR	0	0.034	0.005	39.884	0.245	0.245	0.000	0.000	0.000	0.000
76	A	81	PRO	0	-0.021	0.015	42.519	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.019	-0.004	44.678	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	83	TRP	0	0.010	0.008	45.800	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	84	GLY	0	0.009	0.006	45.034	0.218	0.218	0.000	0.000	0.000	0.000
80	A	85	ASN	0	-0.013	-0.003	42.578	-0.194	-0.194	0.000	0.000	0.000	0.000
81	A	86	ILE	0	0.073	0.021	35.940	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	87	TYR	0	-0.007	-0.006	38.275	-0.050	-0.050	0.000	0.000	0.000	0.000
83	A	88	CYS	0	0.004	0.009	33.246	-0.326	-0.326	0.000	0.000	0.000	0.000
84	A	89	HIS	0	0.095	0.050	30.869	0.083	0.083	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.017	0.005	32.491	-0.207	-0.207	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.013	0.001	28.331	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.021	-0.026	27.787	-0.692	-0.692	0.000	0.000	0.000	0.000
88	A	93	HIS	0	-0.031	-0.034	23.875	-0.488	-0.488	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.038	-0.032	27.206	0.216	0.216	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.022	-0.009	30.488	0.932	0.932	0.000	0.000	0.000	0.000
91	A	96	ASN	0	-0.123	-0.061	28.542	0.639	0.639	0.000	0.000	0.000	0.000
92	A	97	ASP	-1	-0.893	-0.953	25.389	-22.531	-22.531	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.821	-0.906	27.287	-20.922	-20.922	0.000	0.000	0.000	0.000
94	A	99	CYS	0	-0.075	-0.044	29.534	0.493	0.493	0.000	0.000	0.000	0.000
95	A	100	GLY	0	0.088	0.063	32.300	0.437	0.437	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.038	-0.016	31.911	0.446	0.446	0.000	0.000	0.000	0.000
97	A	102	PRO	0	0.050	0.012	32.590	0.380	0.380	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.823	-0.886	35.427	-16.197	-16.197	0.000	0.000	0.000	0.000
99	A	104	PHE	0	-0.062	-0.027	35.774	0.460	0.460	0.000	0.000	0.000	0.000
100	A	105	PHE	0	-0.041	-0.036	32.830	0.236	0.236	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.024	-0.044	38.043	0.393	0.393	0.000	0.000	0.000	0.000
102	A	107	ASN	0	-0.143	-0.073	40.546	0.515	0.515	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.028	0.009	41.987	0.380	0.380	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.016	0.022	40.918	0.176	0.176	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.943	0.969	40.968	13.212	13.212	0.000	0.000	0.000	0.000
106	A	111	LEU	0	0.051	0.033	34.327	0.053	0.053	0.000	0.000	0.000	0.000
107	A	112	MET	0	-0.107	-0.043	38.809	0.294	0.294	0.000	0.000	0.000	0.000
108	A	113	THR	0	0.034	0.013	35.822	0.063	0.063	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.023	-0.015	36.775	0.576	0.576	0.000	0.000	0.000	0.000
110	A	115	ASP	-1	-0.835	-0.927	34.600	-17.432	-17.432	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.002	-0.002	34.641	0.370	0.370	0.000	0.000	0.000	0.000
112	A	117	PRO	0	0.022	0.019	32.023	-0.464	-0.464	0.000	0.000	0.000	0.000
113	A	118	ALA	0	0.016	-0.002	27.071	-0.202	-0.202	0.000	0.000	0.000	0.000
114	A	119	ALA	0	0.040	0.021	26.877	-0.604	-0.604	0.000	0.000	0.000	0.000
115	A	120	LYS	1	0.802	0.897	28.254	19.372	19.372	0.000	0.000	0.000	0.000
116	A	121	LEU	0	-0.022	-0.014	31.016	0.373	0.373	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.830	-0.915	34.487	-15.022	-15.022	0.000	0.000	0.000	0.000
118	A	123	ILE	0	0.003	0.005	37.354	0.282	0.282	0.000	0.000	0.000	0.000
119	A	124	VAL	0	-0.022	-0.012	39.537	0.394	0.394	0.000	0.000	0.000	0.000
120	A	125	ARG	1	0.869	0.909	40.333	13.957	13.957	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.036	0.019	37.921	0.227	0.227	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.959	0.996	41.158	14.187	14.187	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.917	-0.936	44.462	-12.760	-12.760	0.000	0.000	0.000	0.000
124	A	129	ARG	1	0.793	0.862	41.371	14.301	14.301	0.000	0.000	0.000	0.000
125	A	130	THR	0	-0.036	-0.035	42.379	0.210	0.210	0.000	0.000	0.000	0.000
126	A	131	ARG	1	0.921	0.970	44.988	12.592	12.592	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.833	-0.896	46.268	-13.000	-13.000	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.836	0.901	49.384	11.151	11.151	0.000	0.000	0.000	0.000
129	A	134	VAL	0	0.070	0.049	50.274	0.039	0.039	0.000	0.000	0.000	0.000
130	A	135	GLY	0	-0.007	-0.002	52.529	0.224	0.224	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.873	-0.920	54.142	-10.848	-10.848	0.000	0.000	0.000	0.000
132	A	137	VAL	0	0.009	-0.007	54.257	-0.181	-0.181	0.000	0.000	0.000	0.000
133	A	138	HIS	0	-0.036	-0.011	55.286	-0.088	-0.088	0.000	0.000	0.000	0.000
134	A	139	THR	0	-0.088	-0.050	49.746	-0.164	-0.164	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.031	-0.022	46.050	0.117	0.117	0.000	0.000	0.000	0.000
136	A	141	GLN	0	-0.013	0.001	48.167	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	142	PRO	0	0.006	-0.008	45.017	-0.289	-0.289	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.014	0.002	43.091	0.214	0.214	0.000	0.000	0.000	0.000
139	A	144	CYS	0	-0.030	0.002	38.691	-0.177	-0.177	0.000	0.000	0.000	0.000
140	A	145	VAL	0	0.019	0.012	35.986	0.043	0.043	0.000	0.000	0.000	0.000
141	A	146	SER	0	-0.044	-0.030	32.084	-0.312	-0.312	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.008	-0.001	30.759	0.014	0.014	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.050	-0.042	24.612	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	149	GLN	0	0.053	-0.003	25.163	-0.151	-0.151	0.000	0.000	0.000	0.000
145	A	150	ALA	0	-0.038	-0.036	20.689	-0.314	-0.314	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.018	-0.011	22.797	-0.604	-0.604	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.798	-0.885	21.917	-23.240	-23.240	0.000	0.000	0.000	0.000
148	A	153	VAL	0	-0.073	-0.047	21.429	-1.028	-1.028	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.015	-0.004	19.752	-0.642	-0.642	0.000	0.000	0.000	0.000
150	A	155	SER	0	-0.022	0.007	20.686	-0.370	-0.370	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.000	-0.007	21.722	-0.290	-0.290	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.013	0.010	25.535	0.953	0.953	0.000	0.000	0.000	0.000
153	A	158	THR	0	0.027	-0.022	28.604	-0.273	-0.273	0.000	0.000	0.000	0.000
154	A	159	LEU	0	0.024	-0.009	30.285	0.168	0.168	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.843	-0.918	32.776	-16.124	-16.124	0.000	0.000	0.000	0.000
156	A	161	GLU	-1	-0.846	-0.879	31.627	-18.167	-18.167	0.000	0.000	0.000	0.000
157	A	162	ILE	0	-0.063	-0.031	29.612	0.120	0.120	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.929	-0.954	34.046	-14.634	-14.634	0.000	0.000	0.000	0.000
159	A	164	ALA	0	0.051	0.030	37.400	0.375	0.375	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.026	-0.029	34.354	0.363	0.363	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.046	0.028	38.010	0.267	0.267	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.917	-0.950	39.418	-13.695	-13.695	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.089	-0.053	41.529	0.393	0.393	0.000	0.000	0.000	0.000
164	A	169	CYS	0	-0.059	-0.026	39.628	0.161	0.161	0.000	0.000	0.000	0.000
165	A	170	LYS	1	1.000	0.994	41.652	14.410	14.410	0.000	0.000	0.000	0.000
166	A	171	SER	0	-0.058	-0.013	44.715	0.375	0.375	0.000	0.000	0.000	0.000
167	A	172	SER	0	-0.035	-0.019	45.587	0.363	0.363	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.081	-0.040	46.794	0.115	0.115	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.044	-0.011	42.235	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.010	0.015	40.233	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.010	-0.012	34.863	-0.132	-0.132	0.000	0.000	0.000	0.000
172	A	177	HIS	0	0.001	-0.007	30.235	0.176	0.176	0.000	0.000	0.000	0.000
173	A	178	MET	0	0.012	0.015	27.949	-0.256	-0.256	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.778	-0.883	25.176	-23.006	-23.006	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.047	0.011	24.794	-0.234	-0.234	0.000	0.000	0.000	0.000
176	A	181	SER	0	-0.003	-0.001	21.173	-1.416	-1.416	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.794	0.864	16.878	28.703	28.703	0.000	0.000	0.000	0.000
178	A	183	PHE	0	0.086	0.045	20.070	-0.120	-0.120	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.003	-0.005	18.030	0.279	0.279	0.000	0.000	0.000	0.000
180	A	185	ASN	0	-0.039	-0.031	14.665	0.424	0.424	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.078	0.047	18.491	0.006	0.006	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.002	0.007	22.035	0.290	0.290	0.000	0.000	0.000	0.000
183	A	188	VAL	0	-0.089	-0.056	17.506	0.460	0.460	0.000	0.000	0.000	0.000
184	A	189	SER	0	-0.097	-0.048	20.328	-0.165	-0.165	0.000	0.000	0.000	0.000
185	A	190	LEU	0	0.016	-0.004	21.865	0.613	0.613	0.000	0.000	0.000	0.000
186	A	191	GLY	0	-0.053	-0.012	24.285	0.571	0.571	0.000	0.000	0.000	0.000
187	A	192	CYS	0	-0.048	-0.001	25.429	0.333	0.333	0.000	0.000	0.000	0.000
188	A	193	SER	0	-0.003	-0.032	26.723	-0.629	-0.629	0.000	0.000	0.000	0.000
189	A	194	PRO	0	0.000	-0.021	25.843	0.020	0.020	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.029	0.026	28.121	0.213	0.213	0.000	0.000	0.000	0.000
191	A	196	GLU	-1	-0.835	-0.885	31.104	-17.907	-17.907	0.000	0.000	0.000	0.000
192	A	197	MET	0	-0.037	0.022	24.437	0.134	0.134	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.004	-0.040	29.378	-0.073	-0.073	0.000	0.000	0.000	0.000
194	A	199	TRP	0	-0.038	-0.014	32.086	0.742	0.742	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.761	0.879	34.105	17.505	17.505	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.048	0.038	34.071	0.336	0.336	0.000	0.000	0.000	0.000
197	A	202	GLY	0	-0.030	-0.016	36.186	0.103	0.103	0.000	0.000	0.000	0.000
198	A	203	VAL	0	-0.025	-0.007	32.056	0.125	0.125	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.845	-0.918	35.369	-15.114	-15.114	0.000	0.000	0.000	0.000
200	A	205	ALA	0	-0.037	-0.032	33.749	0.013	0.013	0.000	0.000	0.000	0.000
201	A	206	LEU	0	-0.003	0.006	26.569	-0.168	-0.168	0.000	0.000	0.000	0.000
202	A	207	SER	0	-0.020	-0.030	26.668	0.265	0.265	0.000	0.000	0.000	0.000
203	A	208	PHE	0	-0.015	0.001	22.493	-0.845	-0.845	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.034	0.026	21.004	-0.055	-0.055	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.028	-0.033	18.259	-0.278	-0.278	0.000	0.000	0.000	0.000
206	A	211	THR	0	-0.044	-0.050	16.323	-1.711	-1.711	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.886	0.944	14.512	26.871	26.871	0.000	0.000	0.000	0.000
208	A	213	ASN	0	-0.033	-0.031	13.210	-4.115	-4.115	0.000	0.000	0.000	0.000
209	A	214	GLY	0	0.066	0.038	11.873	-0.666	-0.666	0.000	0.000	0.000	0.000
210	A	215	VAL	0	-0.043	-0.020	12.584	-0.179	-0.179	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.035	-0.019	14.443	-1.071	-1.071	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.012	-0.008	16.474	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	218	ALA	0	-0.048	-0.020	19.736	1.178	1.178	0.000	0.000	0.000	0.000
214	A	219	GLU	-1	-0.764	-0.846	20.405	-28.279	-28.279	0.000	0.000	0.000	0.000
215	A	220	ALA	0	-0.042	-0.030	23.347	0.722	0.722	0.000	0.000	0.000	0.000
216	A	221	ILE	0	-0.003	0.013	26.486	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	222	VAL	0	-0.023	-0.011	28.155	0.190	0.190	0.000	0.000	0.000	0.000
218	A	223	LEU	0	-0.009	-0.006	30.965	0.072	0.072	0.000	0.000	0.000	0.000
219	A	224	PHE	0	0.045	0.008	30.505	0.161	0.161	0.000	0.000	0.000	0.000
220	A	225	ASN	0	0.021	0.032	36.344	0.599	0.599	0.000	0.000	0.000	0.000
221	A	226	THR	0	0.014	-0.007	37.850	0.014	0.014	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.038	-0.027	39.827	0.097	0.097	0.000	0.000	0.000	0.000
223	A	228	LEU	0	0.053	0.032	39.028	0.159	0.159	0.000	0.000	0.000	0.000
224	A	229	ALA	0	0.023	0.018	38.522	-0.206	-0.206	0.000	0.000	0.000	0.000
225	A	230	THR	0	0.004	-0.008	39.536	-0.258	-0.258	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.802	-0.885	41.602	-14.207	-14.207	0.000	0.000	0.000	0.000
227	A	232	MET	0	0.014	0.021	35.271	-0.237	-0.237	0.000	0.000	0.000	0.000
228	A	233	SER	0	-0.049	-0.024	37.048	-0.461	-0.461	0.000	0.000	0.000	0.000
229	A	234	TYR	0	-0.037	-0.021	38.462	-0.182	-0.182	0.000	0.000	0.000	0.000
230	A	235	ARG	1	0.833	0.911	37.764	14.743	14.743	0.000	0.000	0.000	0.000
231	A	236	ARG	1	0.938	0.967	31.151	17.999	17.999	0.000	0.000	0.000	0.000
232	A	237	LYS	1	0.882	0.945	35.242	15.685	15.685	0.000	0.000	0.000	0.000
233	A	238	ARG	1	0.939	0.961	37.695	13.993	13.993	0.000	0.000	0.000	0.000
234	A	239	ALA	0	0.028	0.024	34.968	0.105	0.105	0.000	0.000	0.000	0.000
235	A	240	GLY	0	-0.025	-0.006	34.448	-0.406	-0.406	0.000	0.000	0.000	0.000
236	A	241	HIS	0	0.019	0.010	29.727	-0.861	-0.861	0.000	0.000	0.000	0.000
237	A	242	LEU	0	-0.022	-0.006	31.421	-0.262	-0.262	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.039	0.003	28.273	0.427	0.427	0.000	0.000	0.000	0.000
239	A	244	SER	0	0.026	0.007	31.385	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	245	LYS	1	0.969	0.981	29.492	19.767	19.767	0.000	0.000	0.000	0.000
241	A	246	MET	0	0.029	0.027	28.818	-0.880	-0.880	0.000	0.000	0.000	0.000
242	A	247	ARG	1	0.905	0.951	27.894	19.509	19.509	0.000	0.000	0.000	0.000
243	A	248	PHE	0	0.009	-0.002	24.190	-0.453	-0.453	0.000	0.000	0.000	0.000
244	A	249	LEU	0	0.009	0.018	23.220	-1.013	-1.013	0.000	0.000	0.000	0.000
245	A	250	SER	0	0.001	-0.033	23.627	-0.836	-0.836	0.000	0.000	0.000	0.000
246	A	251	ALA	0	0.012	0.001	22.797	-0.310	-0.310	0.000	0.000	0.000	0.000
247	A	252	GLN	0	-0.015	-0.021	19.000	-2.126	-2.126	0.000	0.000	0.000	0.000
248	A	253	ILE	0	0.033	0.013	19.625	-1.026	-1.026	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.808	-0.888	22.032	-23.286	-23.286	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.007	0.014	18.027	-0.061	-0.061	0.000	0.000	0.000	0.000
251	A	256	TYR	0	0.002	0.006	16.053	-1.168	-1.168	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.020	-0.001	18.486	-0.405	-0.405	0.000	0.000	0.000	0.000
253	A	258	THR	0	0.001	-0.019	20.091	1.770	1.770	0.000	0.000	0.000	0.000
254	A	259	ASP	-1	-0.891	-0.943	19.006	-28.506	-28.506	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.870	-0.933	18.647	-27.110	-27.110	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.069	-0.024	12.834	-1.295	-1.295	0.000	0.000	0.000	0.000
257	A	262	TRP	0	0.053	0.020	15.005	-2.017	-2.017	0.000	0.000	0.000	0.000
258	A	263	LEU	0	0.042	0.028	16.370	-1.050	-1.050	0.000	0.000	0.000	0.000
259	A	264	ARG	1	0.825	0.903	13.772	33.699	33.699	0.000	0.000	0.000	0.000
260	A	265	ASN	0	-0.066	-0.042	11.426	-4.391	-4.391	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.077	0.043	12.095	-2.168	-2.168	0.000	0.000	0.000	0.000
262	A	267	ARG	1	0.952	0.979	14.544	28.242	28.242	0.000	0.000	0.000	0.000
263	A	268	LYS	1	0.882	0.949	8.504	49.347	49.347	0.000	0.000	0.000	0.000
264	A	269	ALA	0	0.017	0.021	10.161	-1.732	-1.732	0.000	0.000	0.000	0.000
265	A	270	ASN	0	0.043	0.018	11.166	-1.682	-1.682	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.008	0.012	12.235	0.727	0.727	0.000	0.000	0.000	0.000
267	A	272	ALA	0	-0.019	-0.008	8.516	-0.158	-0.158	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.019	0.008	10.341	0.031	0.031	0.000	0.000	0.000	0.000
269	A	274	GLN	0	0.025	0.006	13.156	1.348	1.348	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.785	0.857	10.347	47.937	47.937	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.012	-0.012	11.855	0.188	0.188	0.000	0.000	0.000	0.000
272	A	277	ALA	0	0.028	0.001	13.862	1.204	1.204	0.000	0.000	0.000	0.000
273	A	278	GLN	0	-0.033	-0.026	17.546	0.718	0.718	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.043	-0.006	15.889	0.373	0.373	0.000	0.000	0.000	0.000
275	A	280	LEU	0	-0.007	-0.022	15.824	-0.023	-0.023	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.869	-0.928	18.516	-24.600	-24.600	0.000	0.000	0.000	0.000
277	A	282	GLY	0	-0.008	0.004	22.097	-0.156	-0.156	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.052	-0.024	18.205	-0.154	-0.154	0.000	0.000	0.000	0.000
279	A	284	GLY	0	0.015	0.005	22.832	0.796	0.796	0.000	0.000	0.000	0.000
280	A	285	GLY	0	0.075	0.027	23.141	-0.867	-0.867	0.000	0.000	0.000	0.000
281	A	286	VAL	0	-0.045	-0.035	19.864	-0.827	-0.827	0.000	0.000	0.000	0.000
282	A	287	GLU	-1	-0.886	-0.925	22.872	-22.240	-22.240	0.000	0.000	0.000	0.000
283	A	288	VAL	0	-0.012	-0.009	20.035	-0.697	-0.697	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.076	-0.042	22.164	1.373	1.373	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.009	-0.001	22.802	-0.567	-0.567	0.000	0.000	0.000	0.000
286	A	291	GLY	0	0.030	0.005	23.398	-0.335	-0.335	0.000	0.000	0.000	0.000
287	A	292	THR	0	-0.040	-0.018	16.790	-0.887	-0.887	0.000	0.000	0.000	0.000
288	A	293	GLU	-1	-0.847	-0.917	19.111	-23.306	-23.306	0.000	0.000	0.000	0.000
289	A	294	ALA	0	0.033	0.026	18.222	-0.019	-0.019	0.000	0.000	0.000	0.000
290	A	295	ASN	0	-0.079	-0.048	12.996	1.169	1.169	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.031	-0.023	13.924	-1.900	-1.900	0.000	0.000	0.000	0.000
292	A	297	LEU	0	0.027	0.039	15.613	1.074	1.074	0.000	0.000	0.000	0.000
293	A	298	PHE	0	0.000	-0.009	17.338	-0.498	-0.498	0.000	0.000	0.000	0.000
294	A	299	CYS	0	-0.008	0.008	18.866	-0.251	-0.251	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.908	0.956	21.345	21.328	21.328	0.000	0.000	0.000	0.000
296	A	301	LEU	0	0.043	0.023	18.065	-0.422	-0.422	0.000	0.000	0.000	0.000
297	A	302	ASP	-1	-0.819	-0.909	22.743	-21.159	-21.159	0.000	0.000	0.000	0.000
298	A	303	SER	0	-0.013	-0.015	23.441	-0.952	-0.952	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.042	0.025	23.752	-0.667	-0.667	0.000	0.000	0.000	0.000
300	A	305	MET	0	0.013	0.024	19.748	-0.541	-0.541	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.045	-0.015	19.210	-1.765	-1.765	0.000	0.000	0.000	0.000
302	A	307	ASP	-1	-0.886	-0.952	19.267	-25.884	-25.884	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.034	-0.015	19.290	-0.964	-0.964	0.000	0.000	0.000	0.000
304	A	309	LEU	0	0.017	0.009	13.983	-2.026	-2.026	0.000	0.000	0.000	0.000
305	A	310	LEU	0	-0.030	-0.018	14.943	-2.087	-2.087	0.000	0.000	0.000	0.000
306	A	311	LYS	1	0.907	0.957	16.716	26.802	26.802	0.000	0.000	0.000	0.000
307	A	312	ALA	0	-0.040	-0.012	13.390	-0.530	-0.530	0.000	0.000	0.000	0.000
308	A	313	GLY	0	-0.009	-0.006	12.296	-3.532	-3.532	0.000	0.000	0.000	0.000
309	A	314	PHE	0	-0.050	-0.018	8.544	-3.272	-3.272	0.000	0.000	0.000	0.000
310	A	315	GLY	0	-0.001	0.008	11.512	3.347	3.347	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.031	-0.033	12.828	-1.500	-1.500	0.000	0.000	0.000	0.000
312	A	317	TYR	0	-0.019	-0.001	15.410	1.042	1.042	0.000	0.000	0.000	0.000
313	A	318	HIS	1	0.935	0.956	19.080	26.837	26.837	0.000	0.000	0.000	0.000
314	A	319	ASP	-1	-0.825	-0.901	21.728	-24.810	-24.810	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.854	0.914	23.312	24.674	24.674	0.000	0.000	0.000	0.000
316	A	321	TRP	0	0.041	0.026	20.534	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	322	GLY	0	0.021	0.020	27.334	0.441	0.441	0.000	0.000	0.000	0.000
318	A	323	PRO	0	0.028	0.005	27.479	-0.718	-0.718	0.000	0.000	0.000	0.000
319	A	324	ASN	0	-0.050	-0.063	25.494	0.673	0.673	0.000	0.000	0.000	0.000
320	A	325	VAL	0	-0.040	0.010	23.658	-0.676	-0.676	0.000	0.000	0.000	0.000
321	A	326	VAL	0	-0.011	-0.015	17.853	-0.011	-0.011	0.000	0.000	0.000	0.000
322	A	327	ARG	1	0.848	0.941	17.245	30.058	30.058	0.000	0.000	0.000	0.000
323	A	328	PHE	0	0.015	0.000	13.000	-1.408	-1.408	0.000	0.000	0.000	0.000
324	A	329	VAL	0	-0.031	-0.012	12.830	1.705	1.705	0.000	0.000	0.000	0.000
325	A	330	THR	0	-0.004	-0.013	9.207	-2.973	-2.973	0.000	0.000	0.000	0.000
326	A	331	SER	0	0.057	0.004	8.075	2.481	2.481	0.000	0.000	0.000	0.000
327	A	332	PHE	0	0.005	0.012	8.348	-3.463	-3.463	0.000	0.000	0.000	0.000
332	A	337	GLU	-1	-0.845	-0.935	4.864	-73.516	-73.516	0.000	0.000	0.000	0.000
335	A	340	ASP	-1	-0.768	-0.848	8.229	-45.141	-45.141	0.000	0.000	0.000	0.000
336	A	341	HIS	0	-0.034	-0.015	6.568	3.267	3.267	0.000	0.000	0.000	0.000
337	A	342	LEU	0	-0.008	0.002	8.380	4.060	4.060	0.000	0.000	0.000	0.000
338	A	343	LEU	0	-0.032	-0.005	10.208	3.695	3.695	0.000	0.000	0.000	0.000
339	A	344	ASN	0	-0.051	-0.024	11.918	5.145	5.145	0.000	0.000	0.000	0.000
340	A	345	GLN	0	-0.017	-0.019	11.744	4.258	4.258	0.000	0.000	0.000	0.000
341	A	346	VAL	0	0.000	0.005	14.068	2.100	2.100	0.000	0.000	0.000	0.000
342	A	347	ARG	1	0.864	0.927	15.282	36.487	36.487	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.069	-0.037	15.346	1.463	1.463	0.000	0.000	0.000	0.000
344	A	349	ALA	0	-0.066	-0.023	18.551	0.833	0.833	0.000	0.000	0.000	0.000
345	A	350	ALA	-1	-0.941	-0.949	20.171	-23.613	-23.613	0.000	0.000	0.000	0.000

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