FMO DATABASE

FMODB ID: ZL5NN

Calculation Name: 5OVK-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: 5OVK

Chain ID: A

ChEMBL ID:

UniProt ID: P71534

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	242
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2752087.108485
FMO2-HF: Nuclear repulsion	2662239.561319
FMO2-HF: Total energy	-89847.547166
FMO2-MP2: Total energy	-90106.44614

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:14:ALA)

Summations of interaction energy for fragment #1(A:14:ALA)

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.
6.153	7.673	0.02	-0.687	-0.852	-0.001

Interaction energy analysis for fragmet #1(A:14:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.918

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	16	ALA	0	0.019	0.011	3.495	-1.235	0.285	0.020	-0.687	-0.852	-0.001
4	A	17	GLY	0	0.011	0.014	5.897	4.298	4.298	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.909	0.945	7.200	17.516	17.516	0.000	0.000	0.000	0.000
6	A	19	PRO	0	0.003	0.006	7.222	-1.027	-1.027	0.000	0.000	0.000	0.000
7	A	20	ALA	0	-0.010	-0.004	8.805	2.360	2.360	0.000	0.000	0.000	0.000
8	A	21	PHE	0	-0.011	-0.002	11.212	-0.043	-0.043	0.000	0.000	0.000	0.000
9	A	22	VAL	0	-0.001	0.005	13.903	0.388	0.388	0.000	0.000	0.000	0.000
10	A	23	SER	0	-0.032	-0.035	16.509	0.548	0.548	0.000	0.000	0.000	0.000
11	A	24	ARG	1	0.844	0.901	15.114	17.823	17.823	0.000	0.000	0.000	0.000
12	A	25	SER	0	-0.061	-0.029	21.445	0.538	0.538	0.000	0.000	0.000	0.000
13	A	26	VAL	0	0.035	0.005	23.614	-0.090	-0.090	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.011	0.003	26.010	0.405	0.405	0.000	0.000	0.000	0.000
15	A	28	VAL	0	-0.002	0.010	28.340	-0.128	-0.128	0.000	0.000	0.000	0.000
16	A	29	THR	0	0.043	-0.008	30.645	0.348	0.348	0.000	0.000	0.000	0.000
17	A	30	GLY	0	0.012	-0.013	33.554	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	31	GLY	0	0.018	-0.005	33.329	0.009	0.009	0.000	0.000	0.000	0.000
19	A	32	ASN	0	0.025	0.015	33.989	-0.112	-0.112	0.000	0.000	0.000	0.000
20	A	33	ARG	1	0.942	0.967	36.896	7.582	7.582	0.000	0.000	0.000	0.000
21	A	34	GLY	0	0.026	0.018	36.483	-0.119	-0.119	0.000	0.000	0.000	0.000
22	A	35	ILE	0	0.074	0.025	31.783	-0.164	-0.164	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.026	0.018	31.856	-0.323	-0.323	0.000	0.000	0.000	0.000
24	A	37	LEU	0	-0.025	0.004	31.855	-0.234	-0.234	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.045	0.021	30.985	-0.185	-0.185	0.000	0.000	0.000	0.000
26	A	39	ILE	0	-0.012	-0.018	26.892	-0.388	-0.388	0.000	0.000	0.000	0.000
27	A	40	ALA	0	0.003	0.002	27.360	-0.402	-0.402	0.000	0.000	0.000	0.000
28	A	41	ARG	1	0.847	0.876	28.436	8.586	8.586	0.000	0.000	0.000	0.000
29	A	42	ARG	1	0.839	0.928	20.675	13.134	13.134	0.000	0.000	0.000	0.000
30	A	43	LEU	0	-0.010	-0.011	22.511	-0.462	-0.462	0.000	0.000	0.000	0.000
31	A	44	ALA	0	0.026	0.007	23.952	-0.420	-0.420	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.029	-0.011	25.454	-0.198	-0.198	0.000	0.000	0.000	0.000
33	A	46	ASP	-1	-0.820	-0.869	20.145	-14.325	-14.325	0.000	0.000	0.000	0.000
34	A	47	GLY	0	0.029	0.030	20.300	-0.745	-0.745	0.000	0.000	0.000	0.000
35	A	48	HIS	0	-0.023	-0.002	18.773	-0.113	-0.113	0.000	0.000	0.000	0.000
36	A	49	LYS	1	0.876	0.950	23.200	13.028	13.028	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.021	-0.004	26.325	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	51	ALA	0	0.031	0.035	28.417	0.340	0.340	0.000	0.000	0.000	0.000
39	A	52	VAL	0	-0.019	-0.014	31.070	-0.158	-0.158	0.000	0.000	0.000	0.000
40	A	53	THR	0	0.006	0.007	33.815	0.133	0.133	0.000	0.000	0.000	0.000
41	A	54	HIS	0	-0.004	0.000	36.753	0.136	0.136	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.885	0.919	40.310	7.076	7.076	0.000	0.000	0.000	0.000
43	A	56	GLY	0	0.062	0.039	43.796	0.151	0.151	0.000	0.000	0.000	0.000
44	A	57	SER	0	-0.057	-0.032	43.295	0.045	0.045	0.000	0.000	0.000	0.000
45	A	58	GLY	0	0.029	0.029	43.333	0.026	0.026	0.000	0.000	0.000	0.000
46	A	59	ALA	0	-0.046	-0.023	38.058	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	60	PRO	0	-0.014	-0.011	36.020	0.165	0.165	0.000	0.000	0.000	0.000
48	A	61	ASP	-1	-0.875	-0.929	37.953	-7.659	-7.659	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.826	-0.872	34.013	-9.012	-9.012	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.050	-0.037	30.747	-0.351	-0.351	0.000	0.000	0.000	0.000
51	A	64	PHE	0	0.065	0.038	33.244	0.277	0.277	0.000	0.000	0.000	0.000
52	A	65	GLY	0	0.027	-0.009	34.460	-0.167	-0.167	0.000	0.000	0.000	0.000
53	A	66	VAL	0	-0.018	0.012	35.552	0.194	0.194	0.000	0.000	0.000	0.000
54	A	67	GLN	0	-0.028	-0.012	38.202	0.088	0.088	0.000	0.000	0.000	0.000
55	A	68	CYS	0	-0.014	-0.018	37.350	0.037	0.037	0.000	0.000	0.000	0.000
56	A	69	ASP	-1	-0.752	-0.840	40.506	-7.132	-7.132	0.000	0.000	0.000	0.000
57	A	70	VAL	0	0.015	0.006	36.780	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	71	THR	0	-0.041	-0.043	39.681	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	72	ASP	-1	-0.830	-0.910	42.459	-6.926	-6.926	0.000	0.000	0.000	0.000
60	A	73	SER	0	0.012	-0.021	40.313	-0.192	-0.192	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.010	0.015	40.439	-0.188	-0.188	0.000	0.000	0.000	0.000
62	A	75	ALA	0	-0.034	-0.007	41.820	-0.100	-0.100	0.000	0.000	0.000	0.000
63	A	76	VAL	0	0.030	0.003	35.833	-0.180	-0.180	0.000	0.000	0.000	0.000
64	A	77	ASP	-1	-0.809	-0.905	37.032	-8.392	-8.392	0.000	0.000	0.000	0.000
65	A	78	ARG	1	0.822	0.889	37.700	7.295	7.295	0.000	0.000	0.000	0.000
66	A	79	ALA	0	0.037	0.021	37.009	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	80	PHE	0	0.016	-0.021	29.889	-0.232	-0.232	0.000	0.000	0.000	0.000
68	A	81	LYS	1	0.854	0.929	33.644	7.686	7.686	0.000	0.000	0.000	0.000
69	A	82	GLU	-1	-0.817	-0.896	35.617	-7.858	-7.858	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.016	-0.013	30.372	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.991	-1.005	30.907	-10.036	-10.036	0.000	0.000	0.000	0.000
72	A	85	GLU	-1	-0.943	-0.979	31.701	-8.782	-8.782	0.000	0.000	0.000	0.000
73	A	86	HIS	0	-0.072	-0.011	31.858	0.063	0.063	0.000	0.000	0.000	0.000
74	A	87	GLN	0	-0.012	-0.016	28.062	0.042	0.042	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.040	0.035	27.338	-0.599	-0.599	0.000	0.000	0.000	0.000
76	A	89	PRO	0	-0.032	-0.013	26.569	0.023	0.023	0.000	0.000	0.000	0.000
77	A	90	VAL	0	-0.022	-0.017	26.321	-0.386	-0.386	0.000	0.000	0.000	0.000
78	A	91	GLU	-1	-0.830	-0.906	20.493	-14.482	-14.482	0.000	0.000	0.000	0.000
79	A	92	VAL	0	-0.007	-0.011	20.757	-0.453	-0.453	0.000	0.000	0.000	0.000
80	A	93	LEU	0	-0.018	0.005	23.539	0.449	0.449	0.000	0.000	0.000	0.000
81	A	94	VAL	0	0.011	0.004	25.445	-0.250	-0.250	0.000	0.000	0.000	0.000
82	A	95	ALA	0	-0.023	-0.011	27.879	0.367	0.367	0.000	0.000	0.000	0.000
83	A	96	ASN	0	0.024	-0.002	31.154	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	97	ALA	0	-0.064	-0.014	32.919	0.248	0.248	0.000	0.000	0.000	0.000
85	A	98	GLY	0	0.000	-0.016	36.399	-0.085	-0.085	0.000	0.000	0.000	0.000
86	A	99	ILE	0	-0.054	-0.023	38.952	0.073	0.073	0.000	0.000	0.000	0.000
87	A	100	SER	0	0.078	0.042	42.145	-0.149	-0.149	0.000	0.000	0.000	0.000
88	A	101	LYS	1	0.863	0.904	43.999	6.487	6.487	0.000	0.000	0.000	0.000
89	A	102	ASP	-1	-0.809	-0.879	44.970	-6.832	-6.832	0.000	0.000	0.000	0.000
90	A	103	ALA	0	-0.014	-0.009	47.608	0.150	0.150	0.000	0.000	0.000	0.000
91	A	104	PHE	0	0.047	0.028	50.109	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	105	LEU	0	0.052	0.020	49.749	0.060	0.060	0.000	0.000	0.000	0.000
93	A	106	MET	0	-0.010	-0.009	52.194	0.045	0.045	0.000	0.000	0.000	0.000
94	A	107	ARG	1	0.929	0.962	54.810	5.403	5.403	0.000	0.000	0.000	0.000
95	A	108	MET	0	-0.075	-0.010	47.489	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	109	THR	0	0.041	0.016	52.712	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.873	-0.940	51.690	-5.877	-5.877	0.000	0.000	0.000	0.000
98	A	111	GLU	-1	-0.897	-0.939	50.537	-5.898	-5.898	0.000	0.000	0.000	0.000
99	A	112	ARG	1	0.855	0.910	49.550	5.938	5.938	0.000	0.000	0.000	0.000
100	A	113	PHE	0	0.015	0.014	44.905	-0.188	-0.188	0.000	0.000	0.000	0.000
101	A	114	GLU	-1	-0.872	-0.947	45.785	-6.517	-6.517	0.000	0.000	0.000	0.000
102	A	115	GLU	-1	-0.862	-0.911	45.668	-6.466	-6.466	0.000	0.000	0.000	0.000
103	A	116	VAL	0	-0.038	-0.012	42.131	-0.183	-0.183	0.000	0.000	0.000	0.000
104	A	117	ILE	0	0.039	0.025	41.255	-0.262	-0.262	0.000	0.000	0.000	0.000
105	A	118	ASN	0	0.057	0.036	40.970	-0.351	-0.351	0.000	0.000	0.000	0.000
106	A	119	THR	0	-0.024	-0.024	39.965	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	120	ASN	0	-0.034	-0.024	37.783	-0.146	-0.146	0.000	0.000	0.000	0.000
108	A	121	LEU	0	-0.018	0.015	35.637	-0.270	-0.270	0.000	0.000	0.000	0.000
109	A	122	THR	0	-0.025	-0.025	36.471	-0.191	-0.191	0.000	0.000	0.000	0.000
110	A	123	GLY	0	0.056	0.025	38.036	-0.078	-0.078	0.000	0.000	0.000	0.000
111	A	124	ALA	0	-0.012	0.001	32.866	-0.193	-0.193	0.000	0.000	0.000	0.000
112	A	125	PHE	0	0.025	-0.002	33.090	-0.280	-0.280	0.000	0.000	0.000	0.000
113	A	126	ARG	1	0.824	0.919	34.228	7.303	7.303	0.000	0.000	0.000	0.000
114	A	127	CYS	0	-0.036	-0.015	32.517	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	128	ALA	0	0.045	0.018	29.847	-0.257	-0.257	0.000	0.000	0.000	0.000
116	A	129	GLN	0	-0.041	-0.007	30.199	-0.256	-0.256	0.000	0.000	0.000	0.000
117	A	130	ARG	1	0.872	0.943	32.284	8.994	8.994	0.000	0.000	0.000	0.000
118	A	131	ALA	0	0.012	0.013	27.887	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.023	-0.027	27.542	-0.255	-0.255	0.000	0.000	0.000	0.000
120	A	133	ARG	1	0.887	0.953	28.063	8.576	8.576	0.000	0.000	0.000	0.000
121	A	134	THR	0	-0.025	-0.026	26.683	0.046	0.046	0.000	0.000	0.000	0.000
122	A	135	MET	0	-0.010	0.021	23.920	-0.290	-0.290	0.000	0.000	0.000	0.000
123	A	136	GLN	0	0.017	0.012	23.402	-0.510	-0.510	0.000	0.000	0.000	0.000
124	A	137	ARG	1	0.941	0.969	24.349	10.190	10.190	0.000	0.000	0.000	0.000
125	A	138	LYS	1	0.891	0.940	22.328	12.446	12.446	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.875	0.951	19.610	13.824	13.824	0.000	0.000	0.000	0.000
127	A	140	PHE	0	0.038	0.019	15.439	-0.934	-0.934	0.000	0.000	0.000	0.000
128	A	141	GLY	0	0.004	-0.006	19.677	0.780	0.780	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.831	0.924	14.515	16.989	16.989	0.000	0.000	0.000	0.000
130	A	143	ILE	0	0.011	0.001	21.691	0.498	0.498	0.000	0.000	0.000	0.000
131	A	144	ILE	0	0.011	0.010	21.632	-0.061	-0.061	0.000	0.000	0.000	0.000
132	A	145	PHE	0	0.023	-0.003	25.440	0.379	0.379	0.000	0.000	0.000	0.000
133	A	146	ILE	0	0.003	0.017	28.306	-0.237	-0.237	0.000	0.000	0.000	0.000
134	A	147	GLY	0	0.048	0.018	30.338	0.357	0.357	0.000	0.000	0.000	0.000
135	A	148	SER	0	-0.027	-0.034	32.185	0.252	0.252	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.035	0.028	33.514	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	150	SER	0	-0.003	-0.025	34.338	0.087	0.087	0.000	0.000	0.000	0.000
138	A	151	GLY	0	-0.042	-0.013	35.445	0.157	0.157	0.000	0.000	0.000	0.000
139	A	152	MET	0	-0.049	-0.043	32.129	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	153	TRP	0	0.038	0.033	35.517	0.139	0.139	0.000	0.000	0.000	0.000
141	A	154	GLY	0	-0.015	0.008	37.980	0.172	0.172	0.000	0.000	0.000	0.000
142	A	155	ILE	0	-0.015	-0.002	38.989	0.137	0.137	0.000	0.000	0.000	0.000
143	A	156	GLY	0	0.035	0.014	42.500	0.083	0.083	0.000	0.000	0.000	0.000
144	A	157	ASN	0	-0.024	-0.037	46.110	-0.016	-0.016	0.000	0.000	0.000	0.000
145	A	158	GLN	0	0.032	0.033	41.329	-0.124	-0.124	0.000	0.000	0.000	0.000
146	A	159	ALA	0	0.033	0.012	43.379	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	160	ASN	0	0.019	-0.006	44.419	-0.142	-0.142	0.000	0.000	0.000	0.000
148	A	161	TYR	0	0.009	-0.012	37.044	-0.184	-0.184	0.000	0.000	0.000	0.000
149	A	162	ALA	0	0.023	0.015	38.992	-0.229	-0.229	0.000	0.000	0.000	0.000
150	A	163	ALA	0	0.032	0.017	38.413	-0.220	-0.220	0.000	0.000	0.000	0.000
151	A	164	ALA	0	0.000	-0.009	38.671	-0.184	-0.184	0.000	0.000	0.000	0.000
152	A	165	LYS	1	0.838	0.909	34.457	8.407	8.407	0.000	0.000	0.000	0.000
153	A	166	ALA	0	0.020	0.024	33.925	-0.329	-0.329	0.000	0.000	0.000	0.000
154	A	167	GLY	0	-0.002	0.002	34.099	-0.223	-0.223	0.000	0.000	0.000	0.000
155	A	168	LEU	0	-0.034	-0.016	31.324	-0.201	-0.201	0.000	0.000	0.000	0.000
156	A	169	ILE	0	0.024	0.017	29.012	-0.401	-0.401	0.000	0.000	0.000	0.000
157	A	170	GLY	0	0.009	0.009	29.705	-0.273	-0.273	0.000	0.000	0.000	0.000
158	A	171	MET	0	-0.029	-0.006	30.805	-0.146	-0.146	0.000	0.000	0.000	0.000
159	A	172	ALA	0	0.008	0.003	26.320	-0.235	-0.235	0.000	0.000	0.000	0.000
160	A	173	ARG	1	0.890	0.937	26.067	10.405	10.405	0.000	0.000	0.000	0.000
161	A	174	SER	0	-0.046	-0.004	27.432	-0.240	-0.240	0.000	0.000	0.000	0.000
162	A	175	ILE	0	0.070	0.020	26.012	-0.191	-0.191	0.000	0.000	0.000	0.000
163	A	176	SER	0	0.008	-0.002	22.976	-0.541	-0.541	0.000	0.000	0.000	0.000
164	A	177	ARG	1	0.918	0.965	23.565	10.581	10.581	0.000	0.000	0.000	0.000
165	A	178	GLU	-1	-0.949	-0.958	25.831	-10.312	-10.312	0.000	0.000	0.000	0.000
166	A	179	LEU	0	-0.018	-0.018	24.348	-0.252	-0.252	0.000	0.000	0.000	0.000
167	A	180	ALA	0	0.096	0.063	19.542	-0.464	-0.464	0.000	0.000	0.000	0.000
168	A	181	LYS	1	0.855	0.918	19.101	11.049	11.049	0.000	0.000	0.000	0.000
169	A	182	ALA	0	-0.086	-0.061	20.456	-0.142	-0.142	0.000	0.000	0.000	0.000
170	A	183	GLY	0	0.063	0.040	17.614	0.112	0.112	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.040	-0.005	18.462	-0.098	-0.098	0.000	0.000	0.000	0.000
172	A	185	THR	0	-0.014	-0.010	18.003	0.406	0.406	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.015	0.001	21.141	0.223	0.223	0.000	0.000	0.000	0.000
174	A	187	ASN	0	-0.012	-0.026	19.965	0.045	0.045	0.000	0.000	0.000	0.000
175	A	188	VAL	0	-0.002	0.000	24.074	0.326	0.326	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.033	0.032	24.534	-0.331	-0.331	0.000	0.000	0.000	0.000
177	A	190	ALA	0	-0.015	-0.021	26.928	0.385	0.385	0.000	0.000	0.000	0.000
178	A	191	PRO	0	0.002	0.005	30.039	0.001	0.001	0.000	0.000	0.000	0.000
179	A	192	GLY	0	0.042	0.018	32.014	0.214	0.214	0.000	0.000	0.000	0.000
180	A	193	TYR	0	0.018	0.006	34.756	0.045	0.045	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.048	-0.017	32.496	-0.179	-0.179	0.000	0.000	0.000	0.000
182	A	195	ASP	-1	-0.849	-0.917	36.309	-7.512	-7.512	0.000	0.000	0.000	0.000
183	A	196	THR	0	-0.063	-0.038	37.913	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.809	-0.901	40.391	-6.862	-6.862	0.000	0.000	0.000	0.000
185	A	198	MET	0	-0.027	-0.014	42.784	0.171	0.171	0.000	0.000	0.000	0.000
186	A	199	THR	0	0.015	0.007	40.627	0.067	0.067	0.000	0.000	0.000	0.000
187	A	200	ARG	1	0.819	0.885	40.001	7.550	7.550	0.000	0.000	0.000	0.000
188	A	201	ALA	0	-0.005	0.005	45.534	0.129	0.129	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.051	-0.009	45.390	0.141	0.141	0.000	0.000	0.000	0.000
190	A	203	ASP	-1	-0.814	-0.890	49.041	-5.819	-5.819	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.889	-0.951	49.018	-6.178	-6.178	0.000	0.000	0.000	0.000
192	A	205	ARG	1	0.852	0.910	48.987	5.547	5.547	0.000	0.000	0.000	0.000
193	A	206	ILE	0	-0.022	-0.010	46.883	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	207	GLN	0	-0.050	-0.032	44.980	-0.277	-0.277	0.000	0.000	0.000	0.000
195	A	208	ALA	0	0.013	0.005	44.281	-0.163	-0.163	0.000	0.000	0.000	0.000
196	A	209	GLY	0	0.033	0.021	45.105	-0.104	-0.104	0.000	0.000	0.000	0.000
197	A	210	ALA	0	-0.030	-0.018	41.846	-0.083	-0.083	0.000	0.000	0.000	0.000
198	A	211	LEU	0	-0.012	-0.006	39.920	-0.215	-0.215	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.885	-0.925	40.839	-6.955	-6.955	0.000	0.000	0.000	0.000
200	A	213	PHE	0	-0.035	-0.031	40.442	-0.088	-0.088	0.000	0.000	0.000	0.000
201	A	214	ILE	0	-0.012	0.010	35.368	-0.225	-0.225	0.000	0.000	0.000	0.000
202	A	215	PRO	0	-0.035	-0.016	34.300	0.112	0.112	0.000	0.000	0.000	0.000
203	A	216	ALA	0	-0.023	-0.013	32.870	0.065	0.065	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.792	0.896	34.932	7.657	7.657	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.781	0.862	30.506	9.618	9.618	0.000	0.000	0.000	0.000
206	A	219	VAL	0	0.044	0.025	36.288	-0.120	-0.120	0.000	0.000	0.000	0.000
207	A	220	GLY	0	0.018	0.009	32.860	-0.179	-0.179	0.000	0.000	0.000	0.000
208	A	221	THR	0	0.002	-0.037	31.682	0.188	0.188	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.029	0.003	31.523	-0.205	-0.205	0.000	0.000	0.000	0.000
210	A	223	GLU	-1	-0.827	-0.913	28.632	-9.743	-9.743	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.769	-0.827	26.949	-10.500	-10.500	0.000	0.000	0.000	0.000
212	A	225	VAL	0	-0.007	-0.003	26.266	-0.415	-0.415	0.000	0.000	0.000	0.000
213	A	226	ALA	0	-0.001	-0.003	26.244	-0.382	-0.382	0.000	0.000	0.000	0.000
214	A	227	GLY	0	0.008	0.011	23.124	-0.489	-0.489	0.000	0.000	0.000	0.000
215	A	228	ALA	0	0.004	0.005	21.659	-0.702	-0.702	0.000	0.000	0.000	0.000
216	A	229	VAL	0	-0.009	-0.020	21.722	-0.466	-0.466	0.000	0.000	0.000	0.000
217	A	230	SER	0	-0.065	-0.060	20.591	-0.623	-0.623	0.000	0.000	0.000	0.000
218	A	231	PHE	0	-0.004	-0.002	14.330	-0.598	-0.598	0.000	0.000	0.000	0.000
219	A	232	LEU	0	0.017	0.010	17.028	-0.882	-0.882	0.000	0.000	0.000	0.000
220	A	233	ALA	0	-0.003	0.012	18.870	-0.178	-0.178	0.000	0.000	0.000	0.000
221	A	234	SER	0	-0.060	-0.030	15.031	-0.749	-0.749	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.832	-0.914	10.801	-20.787	-20.787	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.867	-0.929	10.455	-25.001	-25.001	0.000	0.000	0.000	0.000
224	A	237	ALA	0	-0.050	-0.015	11.591	0.017	0.017	0.000	0.000	0.000	0.000
225	A	238	SER	0	-0.020	-0.013	11.504	1.444	1.444	0.000	0.000	0.000	0.000
226	A	239	TYR	0	-0.039	-0.019	11.856	0.713	0.713	0.000	0.000	0.000	0.000
227	A	240	ILE	0	0.012	0.015	13.853	0.582	0.582	0.000	0.000	0.000	0.000
228	A	241	ALA	0	0.031	0.011	17.162	0.255	0.255	0.000	0.000	0.000	0.000
229	A	242	GLY	0	-0.009	0.012	20.534	0.136	0.136	0.000	0.000	0.000	0.000
230	A	243	ALA	0	0.005	0.008	21.014	0.471	0.471	0.000	0.000	0.000	0.000
231	A	244	VAL	0	0.006	-0.011	23.132	0.286	0.286	0.000	0.000	0.000	0.000
232	A	245	ILE	0	-0.004	-0.001	20.868	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	246	PRO	0	0.018	0.022	24.742	0.222	0.222	0.000	0.000	0.000	0.000
234	A	247	VAL	0	-0.029	-0.024	26.446	-0.292	-0.292	0.000	0.000	0.000	0.000
235	A	248	ASP	-1	-0.780	-0.909	28.981	-9.328	-9.328	0.000	0.000	0.000	0.000
236	A	249	GLY	0	0.045	0.026	31.086	0.260	0.260	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.024	0.004	31.299	0.128	0.128	0.000	0.000	0.000	0.000
238	A	251	MET	0	-0.043	-0.019	32.180	0.082	0.082	0.000	0.000	0.000	0.000
239	A	252	GLY	0	-0.023	-0.032	33.156	0.206	0.206	0.000	0.000	0.000	0.000
240	A	253	MET	0	-0.114	-0.041	31.114	-0.223	-0.223	0.000	0.000	0.000	0.000
241	A	254	GLY	0	0.023	0.007	33.158	0.296	0.296	0.000	0.000	0.000	0.000
242	A	255	HIS	-1	-0.978	-0.966	32.989	-8.825	-8.825	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:ALA)