FMO DATABASE

FMODB ID: 977Y2

Calculation Name: 3WBW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadph dihydro-nicotinamide-adenine-dinucleotide phosphate | sulfate ion

Ligand 3-letter code: NDP | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3WBW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FT75

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	271
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3963065.261339
FMO2-HF: Nuclear repulsion	3855380.39404
FMO2-HF: Total energy	-107684.8673
FMO2-MP2: Total energy	-108002.798261

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:9:GLU)

Summations of interaction energy for fragment #1(A:9:GLU)

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.
0.94	1.166	10.051	-0.987	-9.289	0.009

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.032

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	11	GLN	0	-0.015	-0.014	3.822	1.095	2.675	-0.010	-0.725	-0.845	0.002
206	A	214	ARG	1	0.875	0.948	4.237	-12.041	-11.912	-0.001	-0.022	-0.105	0.000
238	A	246	ASP	-1	-0.935	-0.954	4.494	12.615	12.839	-0.001	-0.009	-0.214	0.000
240	A	248	PHE	0	0.011	-0.011	2.282	-2.422	-1.619	2.110	-0.981	-1.932	0.000
241	A	249	GLY	0	0.035	0.021	2.422	-4.839	-3.429	7.645	-3.733	-5.321	0.000
242	A	250	PHE	0	-0.071	-0.036	3.075	2.060	-1.860	0.308	4.483	-0.872	0.007
4	A	12	THR	0	-0.015	-0.025	6.185	-0.147	-0.147	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.035	-0.021	8.474	0.316	0.316	0.000	0.000	0.000	0.000
6	A	14	ILE	0	0.024	0.014	12.263	0.074	0.074	0.000	0.000	0.000	0.000
7	A	15	SER	0	0.005	-0.004	15.497	0.001	0.001	0.000	0.000	0.000	0.000
8	A	16	PHE	0	-0.022	-0.021	18.611	0.110	0.110	0.000	0.000	0.000	0.000
9	A	17	HIS	0	-0.026	-0.025	22.103	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	18	ASP	-1	-0.748	-0.852	25.012	-0.848	-0.848	0.000	0.000	0.000	0.000
11	A	19	GLY	0	-0.009	0.009	23.966	0.012	0.012	0.000	0.000	0.000	0.000
12	A	20	HIS	0	-0.054	-0.014	22.289	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	21	THR	0	-0.023	-0.024	15.960	-0.056	-0.056	0.000	0.000	0.000	0.000
14	A	22	MET	0	-0.007	0.039	16.884	0.008	0.008	0.000	0.000	0.000	0.000
15	A	23	PRO	0	-0.016	-0.019	12.458	-0.168	-0.168	0.000	0.000	0.000	0.000
16	A	24	GLN	0	-0.013	0.021	10.805	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	25	ILE	0	0.005	0.005	9.026	0.360	0.360	0.000	0.000	0.000	0.000
18	A	26	GLY	0	0.008	0.005	12.706	-0.278	-0.278	0.000	0.000	0.000	0.000
19	A	27	LEU	0	-0.029	-0.024	15.809	0.191	0.191	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.036	0.023	17.657	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	29	VAL	0	-0.050	-0.029	20.617	0.102	0.102	0.000	0.000	0.000	0.000
22	A	30	TRP	0	-0.015	-0.026	23.409	0.041	0.041	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.941	-0.966	26.425	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.059	-0.019	25.558	0.040	0.040	0.000	0.000	0.000	0.000
25	A	33	PRO	0	0.087	0.051	28.757	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	34	PRO	0	0.024	0.011	29.975	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.886	-0.936	29.709	-0.175	-0.175	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.911	-0.970	27.984	0.016	0.016	0.000	0.000	0.000	0.000
29	A	37	THR	0	-0.065	-0.057	25.582	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	38	ALA	0	0.025	0.021	24.771	-0.046	-0.046	0.000	0.000	0.000	0.000
31	A	39	GLU	-1	-0.846	-0.912	24.367	-0.308	-0.308	0.000	0.000	0.000	0.000
32	A	40	VAL	0	-0.018	-0.011	21.105	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	41	VAL	0	-0.017	-0.003	20.181	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	42	LYS	1	0.897	0.949	19.473	0.246	0.246	0.000	0.000	0.000	0.000
35	A	43	GLU	-1	-0.964	-0.985	18.016	0.053	0.053	0.000	0.000	0.000	0.000
36	A	44	ALA	0	0.008	-0.006	15.831	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	45	VAL	0	0.004	0.006	14.576	-0.179	-0.179	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.916	0.966	14.680	0.041	0.041	0.000	0.000	0.000	0.000
39	A	47	LEU	0	-0.070	-0.037	12.429	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	48	GLY	0	0.012	0.016	10.347	-0.104	-0.104	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.071	-0.061	10.942	-0.555	-0.555	0.000	0.000	0.000	0.000
42	A	50	ARG	1	0.974	0.978	8.020	5.676	5.676	0.000	0.000	0.000	0.000
43	A	51	SER	0	0.013	0.016	14.311	0.072	0.072	0.000	0.000	0.000	0.000
44	A	52	VAL	0	0.001	0.001	16.913	0.097	0.097	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.773	-0.871	19.905	-0.434	-0.434	0.000	0.000	0.000	0.000
46	A	54	THR	0	0.026	0.013	22.386	0.082	0.082	0.000	0.000	0.000	0.000
47	A	55	ALA	0	-0.016	-0.021	25.813	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	56	ARG	1	0.803	0.908	29.401	0.301	0.301	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.031	-0.014	32.173	0.018	0.018	0.000	0.000	0.000	0.000
50	A	58	TYR	0	-0.006	-0.018	26.862	0.037	0.037	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.888	0.957	31.983	0.175	0.175	0.000	0.000	0.000	0.000
52	A	60	ASN	0	0.017	0.007	28.026	-0.036	-0.036	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.746	-0.837	29.507	-0.363	-0.363	0.000	0.000	0.000	0.000
54	A	62	GLU	-1	-0.807	-0.911	29.826	-0.321	-0.321	0.000	0.000	0.000	0.000
55	A	63	GLY	0	-0.031	-0.007	29.324	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	64	VAL	0	0.003	-0.013	24.062	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	65	GLY	0	0.005	0.006	25.692	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	66	LYS	1	0.894	0.945	27.670	0.228	0.228	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.018	-0.006	24.493	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.069	-0.041	20.932	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	69	GLU	-1	-0.941	-0.958	24.107	-0.498	-0.498	0.000	0.000	0.000	0.000
62	A	70	ASP	-1	-0.941	-0.954	24.245	-0.718	-0.718	0.000	0.000	0.000	0.000
63	A	71	HIS	1	0.762	0.847	18.789	1.084	1.084	0.000	0.000	0.000	0.000
64	A	72	PRO	0	0.018	0.000	22.282	0.016	0.016	0.000	0.000	0.000	0.000
65	A	73	GLU	-1	-0.823	-0.897	17.479	-1.515	-1.515	0.000	0.000	0.000	0.000
66	A	74	ILE	0	-0.063	-0.001	16.387	-0.161	-0.161	0.000	0.000	0.000	0.000
67	A	75	PHE	0	0.063	0.029	18.007	0.147	0.147	0.000	0.000	0.000	0.000
68	A	76	LEU	0	-0.020	-0.014	19.685	0.051	0.051	0.000	0.000	0.000	0.000
69	A	77	THR	0	0.012	0.004	21.779	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	78	THR	0	-0.008	-0.017	24.120	0.053	0.053	0.000	0.000	0.000	0.000
71	A	79	LYS	1	0.811	0.897	24.983	0.333	0.333	0.000	0.000	0.000	0.000
72	A	80	LEU	0	0.003	0.020	30.188	0.018	0.018	0.000	0.000	0.000	0.000
73	A	81	TRP	0	0.018	-0.003	33.964	0.008	0.008	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.019	-0.013	35.802	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	83	ASP	-1	-0.869	-0.925	38.517	-0.151	-0.151	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.819	-0.895	38.201	-0.234	-0.234	0.000	0.000	0.000	0.000
77	A	85	GLN	0	0.000	-0.001	37.217	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	86	GLY	0	-0.002	-0.005	40.568	0.013	0.013	0.000	0.000	0.000	0.000
79	A	87	TYR	0	0.002	0.011	41.635	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	88	ASP	-1	-0.859	-0.950	41.709	-0.240	-0.240	0.000	0.000	0.000	0.000
81	A	89	SER	0	-0.065	-0.021	42.186	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	90	THR	0	0.056	0.006	36.546	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	91	LEU	0	-0.022	-0.003	37.623	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	92	ARG	1	0.909	0.951	38.801	0.208	0.208	0.000	0.000	0.000	0.000
85	A	93	ALA	0	0.070	0.036	37.139	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	94	TYR	0	0.000	-0.014	30.697	-0.024	-0.024	0.000	0.000	0.000	0.000
87	A	95	GLU	-1	-0.817	-0.889	34.682	-0.438	-0.438	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.987	-0.979	36.892	-0.252	-0.252	0.000	0.000	0.000	0.000
89	A	97	SER	0	-0.016	-0.037	31.732	0.001	0.001	0.000	0.000	0.000	0.000
90	A	98	ALA	0	-0.006	-0.003	31.650	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	99	ARG	1	0.905	0.956	32.483	0.322	0.322	0.000	0.000	0.000	0.000
92	A	100	LEU	0	-0.023	-0.008	33.231	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	101	LEU	0	-0.011	-0.027	27.075	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.845	0.924	28.725	0.329	0.329	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.830	0.907	22.374	0.941	0.941	0.000	0.000	0.000	0.000
96	A	104	PRO	0	-0.006	-0.008	29.786	0.006	0.006	0.000	0.000	0.000	0.000
97	A	105	VAL	0	-0.011	0.013	28.511	0.028	0.028	0.000	0.000	0.000	0.000
98	A	106	LEU	0	0.015	0.018	27.007	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	107	ASP	-1	-0.779	-0.885	22.755	-1.081	-1.081	0.000	0.000	0.000	0.000
100	A	108	LEU	0	0.001	-0.006	22.617	0.004	0.004	0.000	0.000	0.000	0.000
101	A	109	TYR	0	0.025	0.015	25.505	0.032	0.032	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.027	-0.008	25.000	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	111	ILE	0	0.029	0.017	29.492	0.023	0.023	0.000	0.000	0.000	0.000
104	A	112	HIS	0	-0.007	-0.005	29.466	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	113	TRP	0	0.058	0.014	31.515	0.022	0.022	0.000	0.000	0.000	0.000
106	A	114	PRO	0	-0.022	0.006	33.694	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	115	MET	0	0.004	0.009	36.376	0.003	0.003	0.000	0.000	0.000	0.000
108	A	116	PRO	0	0.033	0.009	38.786	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.029	-0.021	41.449	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	118	GLN	0	-0.010	-0.020	41.459	0.009	0.009	0.000	0.000	0.000	0.000
111	A	119	GLY	0	-0.038	-0.012	43.937	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.025	0.012	42.396	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	121	TYR	0	0.039	0.039	37.735	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	122	VAL	0	0.015	0.007	38.506	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	123	GLU	-1	-0.824	-0.898	40.332	-0.235	-0.235	0.000	0.000	0.000	0.000
116	A	124	THR	0	0.007	-0.007	36.667	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	125	TRP	0	0.000	0.006	30.756	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	126	LYS	1	0.860	0.905	36.737	0.207	0.207	0.000	0.000	0.000	0.000
119	A	127	ALA	0	-0.001	0.010	38.729	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.004	0.002	31.937	-0.021	-0.021	0.000	0.000	0.000	0.000
121	A	129	VAL	0	0.013	-0.001	34.393	-0.035	-0.035	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.832	-0.910	35.886	-0.391	-0.391	0.000	0.000	0.000	0.000
123	A	131	LEU	0	-0.004	0.021	34.192	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	132	LYS	1	0.868	0.932	28.254	0.678	0.678	0.000	0.000	0.000	0.000
125	A	133	LYS	1	0.812	0.903	33.203	0.351	0.351	0.000	0.000	0.000	0.000
126	A	134	SER	0	-0.063	-0.053	36.203	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	135	GLY	0	-0.013	-0.005	33.146	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.752	0.848	33.136	0.458	0.458	0.000	0.000	0.000	0.000
129	A	137	VAL	0	0.000	0.018	28.533	-0.011	-0.011	0.000	0.000	0.000	0.000
130	A	138	LYS	1	0.861	0.939	23.799	1.087	1.087	0.000	0.000	0.000	0.000
131	A	139	SER	0	-0.036	-0.050	25.055	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	140	ILE	0	-0.004	0.005	27.119	0.019	0.019	0.000	0.000	0.000	0.000
133	A	141	GLY	0	0.041	0.001	27.394	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	142	VAL	0	-0.038	-0.012	28.082	0.027	0.027	0.000	0.000	0.000	0.000
135	A	143	SER	0	-0.010	-0.007	27.394	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	144	ASN	0	0.001	-0.010	28.519	0.038	0.038	0.000	0.000	0.000	0.000
137	A	145	PHE	0	0.025	0.004	30.330	0.019	0.019	0.000	0.000	0.000	0.000
138	A	146	GLU	-1	-0.808	-0.903	30.982	-0.078	-0.078	0.000	0.000	0.000	0.000
139	A	147	SER	0	-0.009	-0.029	33.396	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	148	GLU	-1	-0.802	-0.887	34.235	-0.133	-0.133	0.000	0.000	0.000	0.000
141	A	149	HIS	0	-0.046	-0.020	35.091	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	150	LEU	0	-0.003	-0.012	30.284	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	151	GLU	-1	-0.899	-0.959	34.305	-0.200	-0.200	0.000	0.000	0.000	0.000
144	A	152	ARG	1	0.941	0.988	37.117	0.157	0.157	0.000	0.000	0.000	0.000
145	A	153	ILE	0	-0.029	-0.018	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	154	MET	0	-0.033	0.008	33.340	-0.027	-0.027	0.000	0.000	0.000	0.000
147	A	155	ASP	-1	-0.875	-0.937	36.746	-0.237	-0.237	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.083	-0.036	40.362	0.004	0.004	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.073	-0.063	37.525	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	158	GLY	0	-0.001	0.014	38.193	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.054	-0.024	32.959	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	160	VAL	0	0.010	0.006	29.417	0.023	0.023	0.000	0.000	0.000	0.000
153	A	161	PRO	0	0.009	0.010	28.692	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	162	VAL	0	-0.017	-0.008	24.149	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	163	VAL	0	-0.008	-0.002	21.689	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	164	ASN	0	-0.018	-0.023	24.514	0.042	0.042	0.000	0.000	0.000	0.000
157	A	165	GLN	0	-0.049	-0.053	22.641	0.077	0.077	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.018	-0.002	24.133	0.040	0.040	0.000	0.000	0.000	0.000
159	A	167	GLU	-1	-0.755	-0.850	24.171	0.118	0.118	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.013	0.005	20.590	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	169	HIS	0	-0.041	-0.043	20.826	0.055	0.055	0.000	0.000	0.000	0.000
162	A	170	PRO	0	0.024	0.015	19.385	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	171	ASP	-1	-0.747	-0.849	22.157	0.415	0.415	0.000	0.000	0.000	0.000
164	A	172	PHE	0	-0.044	-0.011	24.970	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	173	GLN	0	-0.002	-0.030	23.194	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	174	GLN	0	0.007	-0.010	24.316	-0.049	-0.049	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.826	0.923	25.109	-0.203	-0.203	0.000	0.000	0.000	0.000
168	A	176	ALA	0	0.103	0.050	26.917	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	177	LEU	0	-0.009	0.007	28.164	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.839	0.916	20.653	0.027	0.027	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.890	-0.951	25.777	-0.124	-0.124	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.079	-0.051	28.187	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	181	HIS	0	0.005	-0.020	24.732	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	182	GLU	-1	-0.895	-0.935	23.152	-0.524	-0.524	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.911	0.959	26.199	0.169	0.169	0.000	0.000	0.000	0.000
176	A	184	HIS	1	0.853	0.938	28.718	0.319	0.319	0.000	0.000	0.000	0.000
177	A	185	ASN	0	0.034	0.023	24.149	-0.061	-0.061	0.000	0.000	0.000	0.000
178	A	186	ILE	0	-0.023	0.007	24.897	-0.056	-0.056	0.000	0.000	0.000	0.000
179	A	187	ARG	1	0.827	0.909	19.347	0.863	0.863	0.000	0.000	0.000	0.000
180	A	188	THR	0	0.052	0.025	20.992	0.075	0.075	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.841	-0.917	19.010	-0.708	-0.708	0.000	0.000	0.000	0.000
182	A	190	SER	0	-0.003	-0.011	18.600	0.044	0.044	0.000	0.000	0.000	0.000
183	A	191	TRP	0	0.010	-0.003	19.808	0.045	0.045	0.000	0.000	0.000	0.000
184	A	192	ARG	1	0.867	0.935	22.416	-0.070	-0.070	0.000	0.000	0.000	0.000
185	A	193	PRO	0	0.063	0.044	17.402	0.082	0.082	0.000	0.000	0.000	0.000
186	A	194	LEU	0	0.026	0.008	15.805	0.080	0.080	0.000	0.000	0.000	0.000
187	A	195	GLY	0	0.076	0.049	19.806	0.055	0.055	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.924	0.920	23.607	-0.201	-0.201	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.002	0.013	21.563	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.860	0.926	22.635	-0.368	-0.368	0.000	0.000	0.000	0.000
191	A	199	VAL	0	0.028	0.012	20.070	0.044	0.044	0.000	0.000	0.000	0.000
192	A	200	LEU	0	-0.026	-0.006	17.708	0.080	0.080	0.000	0.000	0.000	0.000
193	A	201	SER	0	-0.069	-0.032	20.679	0.089	0.089	0.000	0.000	0.000	0.000
194	A	202	ASP	-1	-0.770	-0.847	22.820	0.688	0.688	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.866	-0.955	22.469	0.858	0.858	0.000	0.000	0.000	0.000
196	A	204	ARG	1	0.818	0.887	22.943	-0.533	-0.533	0.000	0.000	0.000	0.000
197	A	205	ILE	0	0.030	0.016	17.324	0.099	0.099	0.000	0.000	0.000	0.000
198	A	206	GLY	0	-0.001	0.001	18.193	0.206	0.206	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.973	0.990	18.632	-0.742	-0.742	0.000	0.000	0.000	0.000
200	A	208	ILE	0	-0.013	0.002	15.358	0.134	0.134	0.000	0.000	0.000	0.000
201	A	209	ALA	0	-0.050	-0.033	14.283	0.322	0.322	0.000	0.000	0.000	0.000
202	A	210	GLU	-1	-0.919	-0.969	14.103	2.024	2.024	0.000	0.000	0.000	0.000
203	A	211	LYS	1	0.751	0.875	15.341	-1.195	-1.195	0.000	0.000	0.000	0.000
204	A	212	HIS	1	0.793	0.871	10.786	-2.692	-2.692	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.021	0.002	10.358	0.924	0.924	0.000	0.000	0.000	0.000
207	A	215	THR	0	-0.009	-0.040	11.056	-0.568	-0.568	0.000	0.000	0.000	0.000
208	A	216	PRO	0	0.049	0.006	13.543	0.033	0.033	0.000	0.000	0.000	0.000
209	A	217	ALA	0	0.000	0.002	14.334	-0.163	-0.163	0.000	0.000	0.000	0.000
210	A	218	GLN	0	0.027	0.013	8.459	-0.267	-0.267	0.000	0.000	0.000	0.000
211	A	219	VAL	0	0.008	0.017	10.911	-0.135	-0.135	0.000	0.000	0.000	0.000
212	A	220	VAL	0	0.019	0.005	13.036	-0.263	-0.263	0.000	0.000	0.000	0.000
213	A	221	ILE	0	-0.007	-0.002	10.691	-0.259	-0.259	0.000	0.000	0.000	0.000
214	A	222	ARG	1	0.850	0.927	5.689	-0.977	-0.977	0.000	0.000	0.000	0.000
215	A	223	TRP	0	0.039	0.004	10.957	-0.319	-0.319	0.000	0.000	0.000	0.000
216	A	224	HIS	0	-0.024	-0.014	14.459	-0.265	-0.265	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.030	-0.011	7.983	-0.177	-0.177	0.000	0.000	0.000	0.000
218	A	226	GLN	0	0.015	0.001	10.700	0.048	0.048	0.000	0.000	0.000	0.000
219	A	227	ASN	0	-0.021	-0.004	13.144	-0.020	-0.020	0.000	0.000	0.000	0.000
220	A	228	GLY	0	-0.015	0.007	14.760	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	229	LEU	0	-0.045	-0.014	15.670	-0.058	-0.058	0.000	0.000	0.000	0.000
222	A	230	ILE	0	0.022	0.013	14.758	-0.127	-0.127	0.000	0.000	0.000	0.000
223	A	231	VAL	0	-0.037	-0.019	13.133	0.208	0.208	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.039	0.028	15.330	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	233	PRO	0	-0.035	-0.010	13.948	0.129	0.129	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.983	1.009	17.295	-0.269	-0.269	0.000	0.000	0.000	0.000
227	A	235	SER	0	-0.059	-0.050	17.625	0.131	0.131	0.000	0.000	0.000	0.000
228	A	236	VAL	0	0.032	0.011	19.526	-0.088	-0.088	0.000	0.000	0.000	0.000
229	A	237	ASN	0	-0.015	-0.001	19.530	0.048	0.048	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.123	0.058	17.356	0.131	0.131	0.000	0.000	0.000	0.000
231	A	239	LYS	1	0.949	0.974	15.403	-0.957	-0.957	0.000	0.000	0.000	0.000
232	A	240	ARG	1	0.999	0.989	14.129	-0.724	-0.724	0.000	0.000	0.000	0.000
233	A	241	LEU	0	-0.008	0.020	13.951	0.062	0.062	0.000	0.000	0.000	0.000
234	A	242	ALA	0	0.061	0.036	10.963	-0.150	-0.150	0.000	0.000	0.000	0.000
235	A	243	GLU	-1	-0.869	-0.902	9.482	2.298	2.298	0.000	0.000	0.000	0.000
236	A	244	ASN	0	-0.009	-0.031	9.542	0.639	0.639	0.000	0.000	0.000	0.000
237	A	245	LEU	0	-0.003	0.014	7.643	-0.277	-0.277	0.000	0.000	0.000	0.000
239	A	247	VAL	0	-0.021	-0.013	5.426	1.436	1.436	0.000	0.000	0.000	0.000
243	A	251	VAL	0	-0.016	-0.011	6.777	-1.632	-1.632	0.000	0.000	0.000	0.000
244	A	252	LEU	0	-0.036	0.000	9.397	0.334	0.334	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.791	-0.900	13.060	1.116	1.116	0.000	0.000	0.000	0.000
246	A	254	ALA	0	0.031	-0.008	15.708	-0.072	-0.072	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.895	-0.931	19.125	0.909	0.909	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.689	-0.822	15.671	1.691	1.691	0.000	0.000	0.000	0.000
249	A	257	MET	0	-0.042	-0.022	15.907	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	258	GLN	0	-0.022	-0.004	18.856	-0.109	-0.109	0.000	0.000	0.000	0.000
251	A	259	ALA	0	-0.002	0.003	21.427	-0.050	-0.050	0.000	0.000	0.000	0.000
252	A	260	ILE	0	-0.006	-0.019	17.150	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	261	GLU	-1	-0.901	-0.944	21.346	0.138	0.138	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.042	-0.029	23.484	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	263	MET	0	-0.117	-0.046	22.500	0.035	0.035	0.000	0.000	0.000	0.000
256	A	264	ASP	-1	-0.818	-0.879	25.818	0.149	0.149	0.000	0.000	0.000	0.000
257	A	265	ARG	1	0.798	0.895	27.246	-0.310	-0.310	0.000	0.000	0.000	0.000
258	A	266	LYS	1	0.963	0.966	30.517	-0.143	-0.143	0.000	0.000	0.000	0.000
259	A	267	ASP	-1	-0.877	-0.937	33.417	0.222	0.222	0.000	0.000	0.000	0.000
260	A	268	GLY	0	0.020	0.012	29.372	0.018	0.018	0.000	0.000	0.000	0.000
261	A	269	ARG	1	0.803	0.921	29.089	0.009	0.009	0.000	0.000	0.000	0.000
262	A	270	MET	0	-0.029	-0.026	27.138	0.014	0.014	0.000	0.000	0.000	0.000
263	A	271	GLY	0	-0.087	-0.054	30.374	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	272	ALA	0	0.011	0.009	31.476	0.008	0.008	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.779	-0.888	33.539	-0.023	-0.023	0.000	0.000	0.000	0.000
266	A	274	PRO	0	0.030	0.008	32.931	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	275	ASN	0	-0.082	-0.051	35.771	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	276	THR	0	-0.080	-0.046	38.914	0.006	0.006	0.000	0.000	0.000	0.000
269	A	277	ALA	0	-0.040	-0.006	36.982	0.006	0.006	0.000	0.000	0.000	0.000
270	A	278	LYS	1	0.904	0.944	39.091	0.017	0.017	0.000	0.000	0.000	0.000
271	A	279	PHE	-1	-0.893	-0.933	35.056	-0.039	-0.039	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:9:GLU)