FMO DATABASE

FMODB ID: 3Z74L

Calculation Name: 3O26-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3O26

Chain ID: A

ChEMBL ID:

UniProt ID: Q071N0

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	293
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4104743.57107
FMO2-HF: Nuclear repulsion	3989794.870129
FMO2-HF: Total energy	-114948.700941
FMO2-MP2: Total energy	-115277.547455

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:12:ARG)

Summations of interaction energy for fragment #1(A:12: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.
-527.31	-517.809	19.935	-12.634	-16.802	-0.154

Interaction energy analysis for fragmet #1(A:12:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.697 / q_NPA : 1.838

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	14	CYS	0	-0.040	-0.010	2.608	-16.339	-13.083	0.837	-1.834	-2.259	-0.017
4	A	15	ALA	0	0.046	0.020	5.224	6.482	6.510	-0.001	-0.002	-0.025	0.000
25	A	36	GLY	0	-0.020	0.002	3.006	-5.638	-4.936	0.406	-0.405	-0.703	0.000
26	A	37	ILE	0	-0.019	-0.005	1.837	-53.478	-52.068	11.514	-6.520	-6.405	-0.094
27	A	38	MET	0	-0.055	-0.019	2.384	-8.354	-6.244	0.839	-0.806	-2.143	-0.008
28	A	39	VAL	0	-0.004	-0.008	3.907	7.280	7.370	0.010	-0.038	-0.062	0.000
52	A	63	ASN	0	-0.081	-0.032	2.166	-25.880	-24.064	6.331	-3.024	-5.123	-0.035
53	A	64	VAL	0	0.025	0.000	4.986	-0.870	-0.781	-0.001	-0.005	-0.082	0.000
5	A	16	VAL	0	0.029	0.026	8.521	-0.667	-0.667	0.000	0.000	0.000	0.000
6	A	17	VAL	0	0.014	0.010	11.885	1.346	1.346	0.000	0.000	0.000	0.000
7	A	18	THR	0	0.048	0.046	14.427	0.701	0.701	0.000	0.000	0.000	0.000
8	A	19	GLY	0	0.034	0.016	18.096	0.700	0.700	0.000	0.000	0.000	0.000
9	A	20	GLY	0	-0.004	-0.012	16.036	0.388	0.388	0.000	0.000	0.000	0.000
10	A	21	ASN	0	-0.001	-0.016	16.779	-0.719	-0.719	0.000	0.000	0.000	0.000
11	A	22	LYS	1	0.867	0.907	19.106	23.666	23.666	0.000	0.000	0.000	0.000
12	A	23	GLY	0	0.009	0.012	20.480	-0.383	-0.383	0.000	0.000	0.000	0.000
13	A	24	ILE	0	0.086	0.031	19.198	-1.079	-1.079	0.000	0.000	0.000	0.000
14	A	25	GLY	0	0.080	0.038	17.178	-1.610	-1.610	0.000	0.000	0.000	0.000
15	A	26	PHE	0	-0.021	0.005	15.510	-2.463	-2.463	0.000	0.000	0.000	0.000
16	A	27	GLU	-1	-0.789	-0.885	14.880	-35.451	-35.451	0.000	0.000	0.000	0.000
17	A	28	ILE	0	-0.006	0.004	12.977	-2.285	-2.285	0.000	0.000	0.000	0.000
18	A	29	CYS	0	-0.065	-0.026	11.034	-3.835	-3.835	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.888	0.934	10.017	29.263	29.263	0.000	0.000	0.000	0.000
20	A	31	GLN	0	0.000	0.004	10.545	-4.539	-4.539	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.022	0.014	8.103	-3.682	-3.682	0.000	0.000	0.000	0.000
22	A	33	SER	0	0.000	-0.006	5.872	-7.639	-7.639	0.000	0.000	0.000	0.000
23	A	34	SER	0	-0.070	-0.048	5.969	-6.408	-6.408	0.000	0.000	0.000	0.000
24	A	35	ASN	0	-0.069	-0.035	6.952	0.049	0.049	0.000	0.000	0.000	0.000
29	A	40	VAL	0	0.013	0.004	7.577	1.601	1.601	0.000	0.000	0.000	0.000
30	A	41	LEU	0	0.001	0.003	10.697	2.192	2.192	0.000	0.000	0.000	0.000
31	A	42	THR	0	-0.019	-0.028	13.377	1.796	1.796	0.000	0.000	0.000	0.000
32	A	43	CYS	0	-0.055	-0.022	16.655	0.358	0.358	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.979	1.012	20.277	21.518	21.518	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.810	-0.884	23.116	-22.546	-22.546	0.000	0.000	0.000	0.000
35	A	46	VAL	0	0.063	0.013	21.222	-1.085	-1.085	0.000	0.000	0.000	0.000
36	A	47	THR	0	-0.017	0.010	21.352	-0.889	-0.889	0.000	0.000	0.000	0.000
37	A	48	LYS	1	0.919	0.936	22.053	21.655	21.655	0.000	0.000	0.000	0.000
38	A	49	GLY	0	0.033	0.005	18.629	-1.013	-1.013	0.000	0.000	0.000	0.000
39	A	50	HIS	0	-0.010	-0.006	17.376	-2.872	-2.872	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.917	-0.958	17.735	-25.720	-25.720	0.000	0.000	0.000	0.000
41	A	52	ALA	0	-0.039	-0.009	17.131	-0.599	-0.599	0.000	0.000	0.000	0.000
42	A	53	VAL	0	0.016	-0.012	12.117	-1.560	-1.560	0.000	0.000	0.000	0.000
43	A	54	GLU	-1	-0.868	-0.920	13.778	-35.239	-35.239	0.000	0.000	0.000	0.000
44	A	55	LYS	1	0.907	0.961	16.179	28.882	28.882	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.023	0.001	11.987	-0.196	-0.196	0.000	0.000	0.000	0.000
46	A	57	LYS	1	0.901	0.938	10.571	44.661	44.661	0.000	0.000	0.000	0.000
47	A	58	ASN	0	-0.055	-0.036	12.679	-0.669	-0.669	0.000	0.000	0.000	0.000
48	A	59	SER	0	-0.085	-0.040	14.228	2.446	2.446	0.000	0.000	0.000	0.000
49	A	60	ASN	0	-0.081	-0.043	10.322	-0.536	-0.536	0.000	0.000	0.000	0.000
50	A	61	HIS	0	-0.011	-0.012	8.701	-3.523	-3.523	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.806	-0.891	6.372	-50.876	-50.876	0.000	0.000	0.000	0.000
54	A	65	VAL	0	-0.022	-0.003	8.538	2.698	2.698	0.000	0.000	0.000	0.000
55	A	66	PHE	0	0.030	0.019	10.665	0.457	0.457	0.000	0.000	0.000	0.000
56	A	67	HIS	0	-0.032	-0.028	14.230	-0.558	-0.558	0.000	0.000	0.000	0.000
57	A	68	GLN	0	0.000	-0.005	16.111	-0.169	-0.169	0.000	0.000	0.000	0.000
58	A	69	LEU	0	0.001	-0.015	18.346	-0.675	-0.675	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.808	-0.881	21.073	-22.659	-22.659	0.000	0.000	0.000	0.000
60	A	71	VAL	0	-0.039	-0.021	21.964	-0.333	-0.333	0.000	0.000	0.000	0.000
61	A	72	THR	0	-0.064	-0.051	24.424	0.591	0.591	0.000	0.000	0.000	0.000
62	A	73	ASP	-1	-0.886	-0.928	25.554	-22.123	-22.123	0.000	0.000	0.000	0.000
63	A	74	PRO	0	-0.020	-0.022	27.166	-0.205	-0.205	0.000	0.000	0.000	0.000
64	A	75	ILE	0	0.072	0.044	24.414	-0.595	-0.595	0.000	0.000	0.000	0.000
65	A	76	ALA	0	-0.010	-0.007	24.522	-0.813	-0.813	0.000	0.000	0.000	0.000
66	A	77	THR	0	-0.047	-0.023	25.017	-0.618	-0.618	0.000	0.000	0.000	0.000
67	A	78	MET	0	0.002	0.014	20.909	-1.200	-1.200	0.000	0.000	0.000	0.000
68	A	79	SER	0	0.001	-0.008	19.732	-1.808	-1.808	0.000	0.000	0.000	0.000
69	A	80	SER	0	0.028	0.012	19.258	-1.096	-1.096	0.000	0.000	0.000	0.000
70	A	81	LEU	0	0.005	0.015	14.365	-1.686	-1.686	0.000	0.000	0.000	0.000
71	A	82	ALA	0	0.022	0.003	14.819	-2.765	-2.765	0.000	0.000	0.000	0.000
72	A	83	ASP	-1	-0.878	-0.945	14.896	-32.426	-32.426	0.000	0.000	0.000	0.000
73	A	84	PHE	0	-0.030	0.000	11.186	-1.929	-1.929	0.000	0.000	0.000	0.000
74	A	85	ILE	0	0.012	0.000	9.865	-3.375	-3.375	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.942	0.967	10.389	30.075	30.075	0.000	0.000	0.000	0.000
76	A	87	THR	0	-0.059	-0.041	11.908	-0.566	-0.566	0.000	0.000	0.000	0.000
77	A	88	HIS	0	-0.078	-0.038	9.141	0.586	0.586	0.000	0.000	0.000	0.000
78	A	89	PHE	0	-0.032	-0.024	5.650	-7.403	-7.403	0.000	0.000	0.000	0.000
79	A	90	GLY	0	-0.035	0.003	6.989	-3.434	-3.434	0.000	0.000	0.000	0.000
80	A	91	LYS	1	0.802	0.885	4.894	83.604	83.604	0.000	0.000	0.000	0.000
81	A	92	LEU	0	0.017	-0.011	9.058	-3.723	-3.723	0.000	0.000	0.000	0.000
82	A	93	ASP	-1	-0.770	-0.837	6.308	-74.034	-74.034	0.000	0.000	0.000	0.000
83	A	94	ILE	0	0.025	0.015	8.415	3.427	3.427	0.000	0.000	0.000	0.000
84	A	95	LEU	0	0.005	0.014	10.872	-1.455	-1.455	0.000	0.000	0.000	0.000
85	A	96	VAL	0	-0.006	-0.007	12.868	1.458	1.458	0.000	0.000	0.000	0.000
86	A	97	ASN	0	-0.027	-0.022	15.520	-0.081	-0.081	0.000	0.000	0.000	0.000
87	A	98	ASN	0	-0.016	-0.032	18.356	1.331	1.331	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.059	-0.016	20.157	1.037	1.037	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.033	0.003	22.574	0.345	0.345	0.000	0.000	0.000	0.000
90	A	101	VAL	0	-0.042	-0.014	26.256	-0.104	-0.104	0.000	0.000	0.000	0.000
91	A	102	ALA	0	0.068	0.019	29.673	0.031	0.031	0.000	0.000	0.000	0.000
92	A	103	GLY	0	-0.015	-0.006	32.595	0.319	0.319	0.000	0.000	0.000	0.000
93	A	104	PHE	0	-0.012	-0.003	35.395	0.479	0.479	0.000	0.000	0.000	0.000
94	A	105	SER	0	-0.048	-0.020	35.937	-0.407	-0.407	0.000	0.000	0.000	0.000
95	A	106	VAL	0	0.030	-0.004	36.943	0.182	0.182	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.808	-0.876	39.579	-13.929	-13.929	0.000	0.000	0.000	0.000
97	A	108	ALA	0	0.041	0.013	38.791	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.891	-0.947	40.090	-14.758	-14.758	0.000	0.000	0.000	0.000
99	A	110	ARG	1	0.865	0.906	43.042	13.395	13.395	0.000	0.000	0.000	0.000
100	A	111	PHE	0	0.040	0.018	37.186	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	112	LYS	1	0.825	0.911	38.373	15.280	15.280	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.037	-0.012	40.587	0.023	0.023	0.000	0.000	0.000	0.000
103	A	114	MET	0	0.025	0.021	40.341	0.169	0.169	0.000	0.000	0.000	0.000
104	A	115	ILE	0	-0.025	-0.021	36.475	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.053	-0.029	40.391	0.020	0.020	0.000	0.000	0.000	0.000
106	A	117	ASP	-1	-0.992	-0.986	42.542	-13.054	-13.054	0.000	0.000	0.000	0.000
107	A	118	ILE	0	-0.046	-0.016	41.984	0.149	0.149	0.000	0.000	0.000	0.000
108	A	119	GLY	0	0.042	0.041	40.936	0.092	0.092	0.000	0.000	0.000	0.000
109	A	120	GLU	-1	-0.963	-1.005	35.343	-16.625	-16.625	0.000	0.000	0.000	0.000
110	A	121	ASP	-1	-0.945	-0.970	35.560	-16.291	-16.291	0.000	0.000	0.000	0.000
111	A	122	SER	0	-0.057	-0.035	37.003	-0.262	-0.262	0.000	0.000	0.000	0.000
112	A	123	GLU	-1	-0.873	-0.939	38.077	-15.379	-15.379	0.000	0.000	0.000	0.000
113	A	124	GLU	-1	-0.889	-0.950	39.121	-14.344	-14.344	0.000	0.000	0.000	0.000
114	A	125	LEU	0	0.054	0.048	36.886	0.008	0.008	0.000	0.000	0.000	0.000
115	A	126	VAL	0	-0.048	-0.033	34.967	-0.200	-0.200	0.000	0.000	0.000	0.000
116	A	127	LYS	1	0.848	0.913	37.713	15.013	15.013	0.000	0.000	0.000	0.000
117	A	128	ILE	0	0.032	0.015	41.098	0.185	0.185	0.000	0.000	0.000	0.000
118	A	129	TYR	0	-0.032	-0.020	33.636	0.186	0.186	0.000	0.000	0.000	0.000
119	A	130	GLU	-1	-0.960	-0.977	38.087	-16.409	-16.409	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.823	0.913	40.849	14.556	14.556	0.000	0.000	0.000	0.000
121	A	132	PRO	0	0.012	-0.012	44.229	-0.152	-0.152	0.000	0.000	0.000	0.000
122	A	133	GLU	-1	-0.881	-0.944	46.111	-13.272	-13.272	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.037	0.019	41.229	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	135	GLN	0	0.000	-0.013	42.325	0.045	0.045	0.000	0.000	0.000	0.000
125	A	136	GLU	-1	-0.965	-0.971	43.865	-12.609	-12.609	0.000	0.000	0.000	0.000
126	A	137	LEU	0	-0.106	-0.048	42.691	0.156	0.156	0.000	0.000	0.000	0.000
127	A	138	MET	0	-0.045	-0.007	38.411	-0.420	-0.420	0.000	0.000	0.000	0.000
128	A	139	SER	0	-0.013	0.001	40.977	0.409	0.409	0.000	0.000	0.000	0.000
129	A	140	GLU	-1	-0.816	-0.903	40.185	-15.700	-15.700	0.000	0.000	0.000	0.000
130	A	141	THR	0	0.017	0.001	40.591	0.303	0.303	0.000	0.000	0.000	0.000
131	A	142	TYR	0	-0.025	-0.046	40.630	-0.218	-0.218	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.955	-0.974	38.950	-15.657	-15.657	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.010	0.006	36.241	-0.493	-0.493	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.030	0.008	35.786	-0.609	-0.609	0.000	0.000	0.000	0.000
135	A	146	GLU	-1	-0.807	-0.874	35.876	-16.597	-16.597	0.000	0.000	0.000	0.000
136	A	147	GLU	-1	-0.902	-0.957	31.615	-19.803	-19.803	0.000	0.000	0.000	0.000
137	A	148	CYS	0	-0.079	-0.029	31.737	-0.700	-0.700	0.000	0.000	0.000	0.000
138	A	149	LEU	0	0.016	0.009	31.001	-0.736	-0.736	0.000	0.000	0.000	0.000
139	A	150	LYS	1	0.870	0.925	31.025	16.952	16.952	0.000	0.000	0.000	0.000
140	A	151	ILE	0	-0.020	-0.009	26.257	-0.840	-0.840	0.000	0.000	0.000	0.000
141	A	152	ASN	0	-0.052	-0.036	26.571	-1.383	-1.383	0.000	0.000	0.000	0.000
142	A	153	TYR	0	-0.026	-0.032	27.109	-0.601	-0.601	0.000	0.000	0.000	0.000
143	A	154	ASN	0	0.012	0.000	27.276	-0.419	-0.419	0.000	0.000	0.000	0.000
144	A	155	GLY	0	0.085	0.051	26.079	-0.328	-0.328	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.026	-0.005	22.149	-1.128	-1.128	0.000	0.000	0.000	0.000
146	A	157	LYS	1	0.771	0.888	22.773	19.057	19.057	0.000	0.000	0.000	0.000
147	A	158	SER	0	-0.003	-0.007	23.909	-0.503	-0.503	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.013	-0.010	18.580	-0.680	-0.680	0.000	0.000	0.000	0.000
149	A	160	THR	0	-0.019	-0.033	19.291	-1.995	-1.995	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.965	-0.984	19.989	-23.919	-23.919	0.000	0.000	0.000	0.000
151	A	162	VAL	0	-0.013	-0.015	18.562	-0.453	-0.453	0.000	0.000	0.000	0.000
152	A	163	LEU	0	0.005	0.000	14.577	-1.504	-1.504	0.000	0.000	0.000	0.000
153	A	164	ILE	0	0.035	0.035	16.093	-1.997	-1.997	0.000	0.000	0.000	0.000
154	A	165	PRO	0	-0.014	-0.022	17.522	-1.043	-1.043	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.047	-0.010	12.630	-0.717	-0.717	0.000	0.000	0.000	0.000
156	A	167	LEU	0	0.015	0.019	12.668	-2.898	-2.898	0.000	0.000	0.000	0.000
157	A	168	GLN	0	0.011	-0.009	14.274	-1.209	-1.209	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.057	-0.019	12.206	0.729	0.729	0.000	0.000	0.000	0.000
159	A	170	SER	0	-0.038	-0.033	9.362	-2.381	-2.381	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.879	-0.934	8.720	-51.871	-51.871	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.012	0.008	10.872	3.393	3.393	0.000	0.000	0.000	0.000
162	A	173	PRO	0	-0.011	0.008	11.634	-2.478	-2.478	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.795	0.875	11.715	46.928	46.928	0.000	0.000	0.000	0.000
164	A	175	ILE	0	-0.004	-0.005	14.055	-1.285	-1.285	0.000	0.000	0.000	0.000
165	A	176	VAL	0	-0.013	-0.004	15.083	1.227	1.227	0.000	0.000	0.000	0.000
166	A	177	ASN	0	0.017	-0.006	17.757	-1.433	-1.433	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.021	0.015	19.750	0.641	0.641	0.000	0.000	0.000	0.000
168	A	179	SER	0	0.012	-0.022	22.319	1.032	1.032	0.000	0.000	0.000	0.000
169	A	180	SER	0	0.014	0.004	26.007	0.105	0.105	0.000	0.000	0.000	0.000
170	A	181	SER	0	0.077	0.050	29.155	0.214	0.214	0.000	0.000	0.000	0.000
171	A	182	THR	0	-0.033	-0.040	31.812	0.587	0.587	0.000	0.000	0.000	0.000
172	A	183	GLY	0	0.027	0.010	32.055	0.457	0.457	0.000	0.000	0.000	0.000
173	A	184	SER	0	-0.051	-0.032	33.037	-0.201	-0.201	0.000	0.000	0.000	0.000
174	A	185	LEU	0	0.030	-0.002	34.381	0.408	0.408	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.880	0.952	37.247	16.276	16.276	0.000	0.000	0.000	0.000
176	A	187	TYR	0	0.030	0.016	36.250	0.532	0.532	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.028	-0.007	37.341	0.085	0.085	0.000	0.000	0.000	0.000
178	A	189	SER	0	-0.016	-0.009	40.154	0.251	0.251	0.000	0.000	0.000	0.000
179	A	190	ASN	0	0.013	0.020	43.142	0.098	0.098	0.000	0.000	0.000	0.000
180	A	191	GLU	-1	-0.890	-0.956	43.742	-12.837	-12.837	0.000	0.000	0.000	0.000
181	A	192	THR	0	0.023	0.006	44.173	-0.094	-0.094	0.000	0.000	0.000	0.000
182	A	193	ALA	0	0.001	-0.002	39.893	-0.290	-0.290	0.000	0.000	0.000	0.000
183	A	194	LEU	0	-0.031	-0.012	39.967	-0.437	-0.437	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.976	-0.980	41.265	-13.917	-13.917	0.000	0.000	0.000	0.000
185	A	196	ILE	0	-0.043	-0.029	38.226	-0.296	-0.296	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.043	-0.039	34.714	-0.474	-0.474	0.000	0.000	0.000	0.000
187	A	198	GLY	0	-0.008	0.004	36.498	-0.444	-0.444	0.000	0.000	0.000	0.000
188	A	199	ASP	-1	-0.899	-0.951	39.097	-15.159	-15.159	0.000	0.000	0.000	0.000
189	A	200	GLY	0	-0.034	-0.032	35.843	-0.264	-0.264	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.934	-0.968	35.226	-16.898	-16.898	0.000	0.000	0.000	0.000
191	A	202	ALA	0	-0.037	-0.008	37.047	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.023	0.011	32.723	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	204	THR	0	0.007	-0.007	33.852	-0.407	-0.407	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.811	-0.920	29.243	-20.892	-20.892	0.000	0.000	0.000	0.000
195	A	206	GLU	-1	-0.942	-0.960	32.495	-15.922	-15.922	0.000	0.000	0.000	0.000
196	A	207	ARG	1	0.917	0.948	35.847	15.779	15.779	0.000	0.000	0.000	0.000
197	A	208	ILE	0	0.012	0.014	31.411	0.255	0.255	0.000	0.000	0.000	0.000
198	A	209	ASP	-1	-0.784	-0.877	32.812	-18.803	-18.803	0.000	0.000	0.000	0.000
199	A	210	MET	0	-0.069	-0.025	35.493	0.416	0.416	0.000	0.000	0.000	0.000
200	A	211	VAL	0	0.040	0.027	37.131	0.324	0.324	0.000	0.000	0.000	0.000
201	A	212	VAL	0	0.015	0.006	33.424	0.199	0.199	0.000	0.000	0.000	0.000
202	A	213	ASN	0	-0.056	-0.041	36.866	0.224	0.224	0.000	0.000	0.000	0.000
203	A	214	MET	0	-0.053	-0.004	39.597	0.405	0.405	0.000	0.000	0.000	0.000
204	A	215	LEU	0	0.028	0.025	37.679	0.254	0.254	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.004	-0.005	36.632	0.237	0.237	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.834	0.894	40.930	13.252	13.252	0.000	0.000	0.000	0.000
207	A	218	ASP	-1	-0.755	-0.860	44.442	-13.262	-13.262	0.000	0.000	0.000	0.000
208	A	219	PHE	0	-0.009	-0.014	40.689	0.227	0.227	0.000	0.000	0.000	0.000
209	A	220	LYS	1	0.885	0.949	43.754	14.325	14.325	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.915	-0.937	45.873	-12.575	-12.575	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.061	-0.026	48.120	0.124	0.124	0.000	0.000	0.000	0.000
212	A	223	LEU	0	-0.018	-0.010	48.362	0.265	0.265	0.000	0.000	0.000	0.000
213	A	224	ILE	0	0.001	0.008	43.529	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	225	GLU	-1	-0.831	-0.933	46.990	-12.994	-12.994	0.000	0.000	0.000	0.000
215	A	226	THR	0	-0.079	-0.034	49.810	0.097	0.097	0.000	0.000	0.000	0.000
216	A	227	ASN	0	-0.039	-0.029	47.824	0.419	0.419	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.014	0.019	47.569	-0.224	-0.224	0.000	0.000	0.000	0.000
218	A	229	TRP	0	-0.051	-0.055	39.938	-0.523	-0.523	0.000	0.000	0.000	0.000
219	A	230	PRO	0	-0.041	-0.028	40.306	0.220	0.220	0.000	0.000	0.000	0.000
220	A	231	SER	0	0.032	0.020	43.398	-0.240	-0.240	0.000	0.000	0.000	0.000
221	A	232	PHE	0	0.015	0.010	39.361	0.061	0.061	0.000	0.000	0.000	0.000
222	A	233	GLY	0	0.027	0.024	38.514	-0.223	-0.223	0.000	0.000	0.000	0.000
223	A	234	ALA	0	0.001	0.012	37.784	-0.465	-0.465	0.000	0.000	0.000	0.000
224	A	235	ALA	0	0.013	0.011	36.222	-0.260	-0.260	0.000	0.000	0.000	0.000
225	A	236	TYR	0	0.029	0.013	28.736	-0.580	-0.580	0.000	0.000	0.000	0.000
226	A	237	THR	0	0.019	0.011	32.954	-0.523	-0.523	0.000	0.000	0.000	0.000
227	A	238	THR	0	0.045	0.015	34.069	-0.339	-0.339	0.000	0.000	0.000	0.000
228	A	239	SER	0	-0.018	-0.019	31.172	-0.572	-0.572	0.000	0.000	0.000	0.000
229	A	240	LYS	1	0.856	0.925	25.664	22.280	22.280	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.030	0.028	29.938	-0.469	-0.469	0.000	0.000	0.000	0.000
231	A	242	CYS	0	-0.041	-0.018	31.858	-0.031	-0.031	0.000	0.000	0.000	0.000
232	A	243	LEU	0	0.018	0.013	24.128	-0.425	-0.425	0.000	0.000	0.000	0.000
233	A	244	ASN	0	0.031	0.042	27.003	-1.571	-1.571	0.000	0.000	0.000	0.000
234	A	245	ALA	0	0.042	0.028	28.397	-0.370	-0.370	0.000	0.000	0.000	0.000
235	A	246	TYR	0	0.030	0.005	23.899	-0.430	-0.430	0.000	0.000	0.000	0.000
236	A	247	THR	0	-0.005	-0.017	22.968	-0.903	-0.903	0.000	0.000	0.000	0.000
237	A	248	ARG	1	0.866	0.939	25.288	20.031	20.031	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.001	-0.001	27.950	-0.080	-0.080	0.000	0.000	0.000	0.000
239	A	250	LEU	0	-0.034	-0.022	21.504	-0.080	-0.080	0.000	0.000	0.000	0.000
240	A	251	ALA	0	0.003	0.005	23.536	-0.545	-0.545	0.000	0.000	0.000	0.000
241	A	252	ASN	0	-0.026	-0.016	24.551	-0.447	-0.447	0.000	0.000	0.000	0.000
242	A	253	LYS	1	0.870	0.947	26.200	21.252	21.252	0.000	0.000	0.000	0.000
243	A	254	ILE	0	-0.052	-0.014	20.572	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	255	PRO	0	0.051	0.024	21.860	-1.209	-1.209	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.800	0.910	14.568	35.981	35.981	0.000	0.000	0.000	0.000
246	A	257	PHE	0	-0.021	-0.014	17.330	-1.927	-1.927	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.024	0.001	15.922	1.389	1.389	0.000	0.000	0.000	0.000
248	A	259	VAL	0	-0.008	-0.016	17.567	-1.446	-1.446	0.000	0.000	0.000	0.000
249	A	260	ASN	0	-0.015	-0.022	19.266	2.684	2.684	0.000	0.000	0.000	0.000
250	A	261	CYS	0	-0.039	-0.008	20.801	-0.937	-0.937	0.000	0.000	0.000	0.000
251	A	262	VAL	0	0.000	0.000	19.850	-0.166	-0.166	0.000	0.000	0.000	0.000
252	A	305	CYS	-1	-0.889	-0.904	22.970	-19.388	-19.388	0.000	0.000	0.000	0.000
253	A	264	PRO	0	0.008	0.016	22.729	0.212	0.212	0.000	0.000	0.000	0.000
254	A	265	GLY	0	0.040	0.024	24.707	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	266	LEU	0	0.009	0.016	27.929	-0.396	-0.396	0.000	0.000	0.000	0.000
256	A	267	VAL	0	-0.015	-0.014	24.073	-0.134	-0.134	0.000	0.000	0.000	0.000
257	A	268	LYS	1	0.928	0.975	27.518	19.785	19.785	0.000	0.000	0.000	0.000
258	A	269	THR	0	-0.061	-0.033	24.633	-0.942	-0.942	0.000	0.000	0.000	0.000
259	A	270	GLU	-1	-0.816	-0.903	27.384	-21.453	-21.453	0.000	0.000	0.000	0.000
260	A	271	MET	0	-0.068	-0.014	27.124	0.556	0.556	0.000	0.000	0.000	0.000
261	A	272	ASN	0	0.016	0.022	29.726	0.848	0.848	0.000	0.000	0.000	0.000
262	A	273	TYR	0	0.004	-0.011	32.252	0.513	0.513	0.000	0.000	0.000	0.000
263	A	274	GLY	0	-0.006	0.005	30.519	0.273	0.273	0.000	0.000	0.000	0.000
264	A	275	ILE	0	0.021	0.016	31.593	-0.301	-0.301	0.000	0.000	0.000	0.000
265	A	276	GLY	0	0.008	-0.013	30.672	-0.570	-0.570	0.000	0.000	0.000	0.000
266	A	277	ASN	0	-0.011	-0.007	30.621	0.528	0.528	0.000	0.000	0.000	0.000
267	A	278	TYR	0	0.006	0.013	25.427	-0.045	-0.045	0.000	0.000	0.000	0.000
268	A	279	THR	0	0.026	-0.018	23.707	-0.203	-0.203	0.000	0.000	0.000	0.000
269	A	280	ALA	0	0.022	-0.007	21.429	-0.395	-0.395	0.000	0.000	0.000	0.000
270	A	281	GLU	-1	-0.941	-0.958	17.979	-31.392	-31.392	0.000	0.000	0.000	0.000
271	A	282	GLU	-1	-0.742	-0.848	19.201	-24.903	-24.903	0.000	0.000	0.000	0.000
272	A	283	GLY	0	-0.028	-0.020	21.494	-0.165	-0.165	0.000	0.000	0.000	0.000
273	A	284	ALA	0	-0.011	-0.017	16.610	-0.259	-0.259	0.000	0.000	0.000	0.000
274	A	285	GLU	-1	-0.897	-0.945	16.954	-30.095	-30.095	0.000	0.000	0.000	0.000
275	A	286	HIS	1	0.781	0.882	18.023	25.449	25.449	0.000	0.000	0.000	0.000
276	A	287	VAL	0	0.030	0.022	16.850	0.235	0.235	0.000	0.000	0.000	0.000
277	A	288	VAL	0	0.015	-0.007	12.671	-1.306	-1.306	0.000	0.000	0.000	0.000
278	A	289	ARG	1	0.902	0.956	14.430	25.681	25.681	0.000	0.000	0.000	0.000
279	A	290	ILE	0	-0.018	0.009	16.929	0.254	0.254	0.000	0.000	0.000	0.000
280	A	291	ALA	0	-0.045	-0.028	12.346	-1.003	-1.003	0.000	0.000	0.000	0.000
281	A	292	LEU	0	-0.062	-0.037	9.026	-4.228	-4.228	0.000	0.000	0.000	0.000
282	A	293	PHE	0	0.042	0.034	12.501	1.043	1.043	0.000	0.000	0.000	0.000
283	A	294	PRO	0	0.010	0.011	13.553	-2.889	-2.889	0.000	0.000	0.000	0.000
284	A	295	ASP	-1	-0.765	-0.846	11.415	-48.176	-48.176	0.000	0.000	0.000	0.000
285	A	296	ASP	-1	-0.976	-0.970	14.357	-27.179	-27.179	0.000	0.000	0.000	0.000
286	A	297	GLY	0	0.036	0.005	18.155	0.058	0.058	0.000	0.000	0.000	0.000
287	A	298	PRO	0	-0.022	0.004	19.200	0.348	0.348	0.000	0.000	0.000	0.000
288	A	299	SER	0	0.031	0.006	20.650	-1.163	-1.163	0.000	0.000	0.000	0.000
289	A	300	GLY	0	0.027	0.019	22.567	1.087	1.087	0.000	0.000	0.000	0.000
290	A	301	PHE	0	-0.019	-0.006	24.191	1.354	1.354	0.000	0.000	0.000	0.000
291	A	302	PHE	0	0.009	-0.018	24.435	-0.774	-0.774	0.000	0.000	0.000	0.000
292	A	303	TYR	0	-0.008	-0.002	22.486	0.669	0.669	0.000	0.000	0.000	0.000
293	A	304	ASP	-1	-0.878	-0.952	25.023	-24.438	-24.438	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ARG)