FMO DATABASE

FMODB ID: 97GL2

Calculation Name: 2YUT-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate

Ligand 3-letter code: NAP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2YUT

Chain ID: A

ChEMBL ID:

UniProt ID: Q53W68

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2106014.329416
FMO2-HF: Nuclear repulsion	2031864.29828
FMO2-HF: Total energy	-74150.031136
FMO2-MP2: Total energy	-74371.913331

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:1:MET)

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

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.
-44.601	-33.567	14.371	-10.481	-14.922	-0.097

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.788 / q_NPA : 0.887

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	3	VAL	0	-0.023	-0.020	2.690	-1.746	1.172	1.097	-1.327	-2.688	-0.009
4	A	4	LEU	0	0.047	0.036	4.586	2.914	2.969	-0.001	-0.014	-0.039	0.000
20	A	20	LEU	0	-0.039	-0.023	3.257	-2.967	-2.537	0.057	-0.075	-0.411	0.000
23	A	23	HIS	1	0.806	0.886	2.919	47.775	50.565	1.466	-1.057	-3.199	-0.010
24	A	24	ASP	-1	-0.730	-0.818	3.644	-32.501	-31.869	-0.001	-0.136	-0.495	0.000
68	A	68	ASP	-1	-0.800	-0.903	2.039	-86.023	-83.677	10.724	-7.355	-5.715	-0.076
69	A	69	LEU	0	-0.042	-0.027	2.578	4.165	5.552	1.024	-0.434	-1.977	-0.002
70	A	70	LEU	0	0.037	0.031	5.014	-1.203	-1.207	0.000	-0.021	0.025	0.000
115	A	115	ARG	1	0.891	0.938	5.166	30.690	30.819	-0.001	-0.017	-0.111	0.000
197	A	197	PHE	0	-0.009	-0.009	3.630	-2.780	-2.429	0.006	-0.045	-0.312	0.000
5	A	5	ILE	0	-0.035	-0.014	7.023	0.963	0.963	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.074	0.022	10.420	0.815	0.815	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.003	-0.007	13.991	0.292	0.292	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.010	0.003	13.335	0.494	0.494	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.056	-0.013	14.790	0.666	0.666	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.017	0.007	17.551	1.047	1.047	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.009	-0.013	17.226	-0.569	-0.569	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.053	0.015	13.636	-0.301	-0.301	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.029	0.028	12.897	-1.071	-1.071	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.047	0.021	12.507	-1.323	-1.323	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.029	-0.007	13.404	-0.491	-0.491	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.019	-0.010	8.051	-0.639	-0.639	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.005	0.004	8.444	-2.313	-2.313	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.811	0.859	9.643	15.319	15.319	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.020	-0.005	8.877	-0.713	-0.713	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.905	0.960	5.864	16.939	16.939	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.012	0.034	7.123	0.644	0.644	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.014	0.010	5.731	-2.073	-2.073	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.011	0.016	7.542	3.476	3.476	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.004	-0.003	10.151	0.011	0.011	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.045	0.008	12.890	1.266	1.266	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.001	-0.022	15.626	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	30	ARG	1	1.022	1.010	18.910	11.925	11.925	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.864	0.937	21.856	13.132	13.132	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.102	0.040	21.844	-0.348	-0.348	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.040	0.026	22.089	-0.403	-0.403	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.016	-0.018	21.737	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.038	-0.017	15.976	-0.439	-0.439	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.025	0.018	17.728	-0.981	-0.981	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.846	-0.902	19.136	-14.733	-14.733	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	-0.001	14.671	-0.414	-0.414	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.005	-0.014	14.445	-1.021	-1.021	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.898	0.940	14.863	12.786	12.786	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.809	-0.851	16.593	-17.418	-17.418	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.079	-0.061	11.517	-0.525	-0.525	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.039	0.026	11.853	-1.776	-1.776	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.055	-0.015	10.859	-1.640	-1.640	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.924	0.943	9.191	31.364	31.364	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.009	-0.008	13.392	-0.566	-0.566	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.040	0.020	13.680	0.547	0.547	0.000	0.000	0.000	0.000
48	A	48	PRO	0	-0.050	-0.033	16.967	-0.168	-0.168	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.070	0.040	19.041	0.103	0.103	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.956	-0.991	20.943	-12.117	-12.117	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.028	-0.018	17.088	-0.042	-0.042	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.011	-0.013	21.214	-0.048	-0.048	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.817	-0.895	24.268	-11.120	-11.120	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.790	-0.872	23.138	-12.683	-12.683	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.012	-0.009	22.686	-0.525	-0.525	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.846	-0.918	22.019	-13.133	-13.133	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.047	-0.027	18.854	-0.869	-0.869	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.897	0.955	17.887	12.322	12.322	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.002	0.000	18.433	-0.758	-0.758	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.035	-0.012	14.068	-0.883	-0.883	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.020	-0.025	12.384	-1.698	-1.698	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.876	-0.924	14.197	-15.894	-15.894	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.944	-0.962	15.109	-20.002	-20.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.067	-0.037	10.395	-1.536	-1.536	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.011	0.014	10.352	-2.716	-2.716	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.031	-0.033	8.478	-0.740	-0.740	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.008	6.041	-5.161	-5.161	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.026	-0.019	6.850	1.023	1.023	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.077	0.042	9.620	-0.572	-0.572	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.049	-0.018	13.118	1.204	1.204	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.048	-0.025	14.778	0.656	0.656	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.055	0.033	18.202	0.227	0.227	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.820	0.900	21.662	12.000	12.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.052	0.010	25.174	-0.078	-0.078	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.056	0.029	27.669	0.060	0.060	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.843	0.921	31.490	8.313	8.313	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.027	0.020	34.452	0.149	0.149	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.050	-0.037	37.129	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.033	0.006	38.509	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.845	0.909	40.808	6.696	6.696	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.807	-0.881	43.308	-6.649	-6.649	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.031	-0.012	38.772	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.079	0.048	38.102	0.100	0.100	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.795	0.867	37.219	7.661	7.661	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.828	-0.918	36.409	-7.974	-7.974	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.007	0.017	31.751	-0.297	-0.297	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.037	-0.030	31.921	-0.326	-0.326	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.776	-0.868	31.435	-8.695	-8.695	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.908	-0.947	30.018	-9.599	-9.599	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.100	-0.049	27.470	-0.591	-0.591	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.026	-0.001	26.344	-0.493	-0.493	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.045	0.029	26.214	-0.412	-0.412	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.016	-0.015	24.071	-0.537	-0.537	0.000	0.000	0.000	0.000
97	A	97	HIS	0	-0.050	-0.014	21.638	-1.087	-1.087	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.026	0.022	21.233	-0.530	-0.530	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.006	0.009	22.546	-0.412	-0.412	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.005	-0.007	19.853	-0.643	-0.643	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.020	-0.009	17.889	-0.761	-0.761	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.013	0.003	18.274	-0.621	-0.621	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	-0.004	20.297	-0.218	-0.218	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	-0.004	14.186	-0.462	-0.462	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.033	-0.026	14.969	-0.882	-0.882	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.823	0.905	16.574	11.958	11.958	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.011	-0.023	17.852	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.006	0.014	12.374	-0.674	-0.674	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.828	0.908	12.262	18.514	18.514	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.001	-0.005	8.914	-2.258	-2.258	0.000	0.000	0.000	0.000
111	A	111	GLN	0	0.030	0.021	5.565	5.323	5.323	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.948	0.965	8.689	20.753	20.753	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.030	0.014	8.461	-2.162	-2.162	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.038	0.007	6.400	-1.060	-1.060	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.045	0.020	7.794	-1.893	-1.893	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.018	0.000	7.828	1.627	1.627	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.056	0.024	10.857	0.010	0.010	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.012	-0.005	11.549	0.407	0.407	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.056	0.038	16.707	0.428	0.428	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.038	-0.044	20.077	0.085	0.085	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.018	0.013	20.269	0.284	0.284	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.042	0.016	24.931	0.280	0.280	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.953	0.962	28.120	9.163	9.163	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.003	0.010	27.123	0.180	0.180	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.004	0.003	26.200	0.032	0.032	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.038	-0.008	29.433	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.011	0.011	32.307	0.230	0.230	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.026	-0.005	34.778	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.006	0.015	36.109	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	131	PHE	0	0.014	-0.007	30.719	-0.132	-0.132	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.040	0.024	31.313	-0.269	-0.269	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.056	0.029	32.034	-0.136	-0.136	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.012	0.002	22.807	-0.372	-0.372	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.028	-0.019	27.112	-0.343	-0.343	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.011	0.012	28.134	-0.210	-0.210	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.007	0.008	26.198	-0.188	-0.188	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.825	0.910	19.790	12.674	12.674	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.014	0.010	23.751	-0.323	-0.323	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.006	0.001	25.890	-0.098	-0.098	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.009	-0.001	18.850	-0.186	-0.186	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.762	-0.868	20.948	-12.216	-12.216	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.002	0.000	22.194	-0.206	-0.206	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.005	0.001	20.977	-0.171	-0.171	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.012	-0.006	16.876	-0.286	-0.286	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.876	-0.906	19.711	-13.122	-13.122	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.034	-0.018	21.987	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.057	0.029	19.761	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.793	0.885	16.570	13.695	13.695	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.938	0.944	18.488	10.928	10.928	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.976	-0.975	20.655	-12.505	-12.505	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.077	0.028	14.609	-0.218	-0.218	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.009	0.018	15.153	-0.765	-0.765	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.889	0.949	16.852	12.553	12.553	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.931	-0.958	14.964	-17.509	-17.509	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.038	-0.021	13.498	-1.212	-1.212	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.032	-0.013	10.708	-1.759	-1.759	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.036	-0.022	9.868	2.657	2.657	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.026	0.019	11.196	-1.192	-1.192	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.016	-0.015	10.208	0.892	0.892	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.025	0.002	13.123	-0.149	-0.149	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.018	0.002	12.330	0.310	0.310	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.817	0.878	15.592	11.881	11.881	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.025	0.016	15.020	0.041	0.041	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.005	0.004	18.806	0.504	0.504	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.016	0.004	21.353	-0.255	-0.255	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.002	0.006	18.244	-0.161	-0.161	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.022	0.000	21.504	0.196	0.196	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.001	-0.004	19.531	-0.414	-0.414	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.041	0.001	22.833	0.395	0.395	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.025	-0.002	21.874	0.272	0.272	0.000	0.000	0.000	0.000
172	A	172	TRP	0	0.045	0.008	23.906	0.429	0.429	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.001	0.021	27.722	0.349	0.349	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.009	0.004	28.884	0.293	0.293	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.060	-0.025	28.413	0.239	0.239	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.033	0.025	32.114	0.233	0.233	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.003	0.017	30.013	0.103	0.103	0.000	0.000	0.000	0.000
178	A	178	PRO	0	-0.038	-0.035	26.089	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.007	0.024	26.986	0.237	0.237	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.998	0.977	28.423	7.861	7.861	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.012	0.003	27.777	0.075	0.075	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.056	-0.008	24.182	-0.252	-0.252	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.005	0.007	18.535	0.019	0.019	0.000	0.000	0.000	0.000
184	A	184	SER	0	0.032	0.008	18.884	0.136	0.136	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.010	-0.013	16.608	-0.287	-0.287	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.808	-0.910	14.480	-15.403	-15.403	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.772	-0.855	14.107	-15.052	-15.052	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.045	-0.025	15.314	-0.203	-0.203	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.000	-0.006	10.768	-0.419	-0.419	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.786	0.859	10.275	14.527	14.527	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.941	0.968	11.093	12.780	12.780	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.033	-0.004	8.880	0.037	0.037	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.013	-0.011	4.817	-0.830	-0.830	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.858	-0.919	7.767	-17.144	-17.144	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.022	-0.020	10.536	0.194	0.194	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.028	-0.014	6.242	0.094	0.094	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.846	0.922	8.628	17.632	17.632	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.886	-0.920	9.575	-18.390	-18.390	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.031	-0.026	12.250	-0.795	-0.795	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.010	0.015	10.972	0.192	0.192	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.026	-0.006	14.117	0.514	0.514	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.008	-0.013	17.086	-0.535	-0.535	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.004	0.004	19.087	0.046	0.046	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.053	-0.029	16.582	-0.232	-0.232	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.959	-0.977	21.173	-11.099	-11.099	0.000	0.000	0.000	0.000
207	A	207	VAL	-1	-0.956	-0.968	21.894	-11.672	-11.672	0.000	0.000	0.000	0.000

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