FMO DATABASE

FMODB ID: 4KRJN

Calculation Name: 2I76-A-Xray549

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: 2I76

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X250

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3074882.53942
FMO2-HF: Nuclear repulsion	2974739.483932
FMO2-HF: Total energy	-100143.055488
FMO2-MP2: Total energy	-100438.770013

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-98.088	-100.101	37.648	-17.167	-18.467	-0.188

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.733 / q_NPA : 0.855

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	4	ASN	0	0.000	-0.013	3.828	3.244	4.741	-0.020	-0.622	-0.855	0.001
23	A	24	GLU	-1	-0.801	-0.876	1.847	-142.041	-143.401	22.131	-11.854	-8.917	-0.122
24	A	25	ILE	0	-0.018	0.010	1.911	-35.970	-36.016	7.627	-4.180	-3.400	-0.061
25	A	26	GLY	0	-0.034	-0.010	4.647	6.654	6.796	-0.001	-0.013	-0.127	0.000
55	A	56	LEU	0	0.035	0.012	2.245	-2.274	-2.607	4.215	-0.727	-3.156	-0.002
56	A	57	ASN	0	0.022	0.017	3.992	-2.364	-2.061	0.002	-0.071	-0.234	0.000
57	A	58	GLY	0	0.002	0.004	2.027	5.355	4.916	3.697	-1.777	-1.481	0.000
58	A	59	VAL	0	-0.015	-0.026	2.940	-4.207	-5.984	-0.003	2.077	-0.297	-0.004
4	A	5	PHE	0	0.021	0.012	6.416	2.842	2.842	0.000	0.000	0.000	0.000
5	A	6	VAL	0	0.002	0.008	10.357	1.694	1.694	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.013	0.001	13.945	0.702	0.702	0.000	0.000	0.000	0.000
7	A	8	THR	0	0.019	0.021	15.875	-0.312	-0.312	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.009	0.005	17.192	0.855	0.855	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.026	0.020	17.208	-0.969	-0.969	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.031	0.025	15.829	-0.572	-0.572	0.000	0.000	0.000	0.000
11	A	12	THR	0	-0.025	-0.020	12.841	-1.249	-1.249	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.899	0.950	12.543	14.375	14.375	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.019	0.025	13.893	-0.897	-0.897	0.000	0.000	0.000	0.000
14	A	15	PHE	0	0.057	0.009	10.220	-0.824	-0.824	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.035	-0.023	8.267	-3.217	-3.217	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.813	-0.916	9.818	-21.355	-21.355	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.122	-0.039	11.764	-1.126	-1.126	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.013	0.018	8.920	-0.097	-0.097	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.916	0.958	4.819	35.582	35.582	0.000	0.000	0.000	0.000
20	A	21	ASP	0	-0.028	-0.028	5.958	-2.718	-2.718	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.848	0.936	7.286	22.700	22.700	0.000	0.000	0.000	0.000
22	A	23	TYR	0	0.012	0.007	6.558	3.064	3.064	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.002	-0.015	6.086	1.300	1.300	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.053	0.030	8.945	-2.119	-2.119	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.012	0.015	11.792	1.955	1.955	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.032	-0.032	14.469	0.695	0.695	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.873	0.930	17.534	16.643	16.643	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.048	0.008	21.245	0.469	0.469	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.057	0.021	18.968	-0.837	-0.837	0.000	0.000	0.000	0.000
33	A	34	ASP	-1	-0.813	-0.914	19.692	-13.766	-13.766	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.977	0.965	20.154	13.067	13.067	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.005	0.009	15.918	-0.660	-0.660	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.949	0.970	15.876	14.115	14.115	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.019	0.019	17.305	-0.648	-0.648	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.003	0.009	13.977	-0.348	-0.348	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.048	-0.034	12.762	-1.311	-1.311	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.917	-0.946	13.837	-16.137	-16.137	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.018	0.006	15.565	-0.334	-0.334	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.044	-0.047	10.832	-0.195	-0.195	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.028	0.038	10.436	-2.014	-2.014	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.006	-0.008	9.079	-3.593	-3.593	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.872	0.926	8.523	31.217	31.217	0.000	0.000	0.000	0.000
46	A	47	ALA	0	-0.017	-0.006	12.639	0.238	0.238	0.000	0.000	0.000	0.000
47	A	48	ALA	0	0.053	0.031	15.186	-0.205	-0.205	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.032	-0.022	16.270	-1.064	-1.064	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.069	0.025	18.427	0.675	0.675	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.922	-0.945	14.205	-18.718	-18.718	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.973	0.973	13.047	19.718	19.718	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.044	0.036	11.687	0.402	0.402	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.066	-0.055	9.499	-1.754	-1.754	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.765	-0.877	7.630	-26.480	-26.480	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.041	0.029	5.954	-4.306	-4.306	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.010	-0.007	7.657	3.641	3.641	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.026	-0.028	10.894	0.762	0.762	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.015	-0.005	12.759	1.194	1.194	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.053	-0.029	16.352	0.629	0.629	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.030	0.006	19.837	0.038	0.038	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.759	-0.856	22.555	-13.618	-13.618	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.925	0.969	23.532	10.517	10.517	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.007	-0.028	22.797	0.435	0.435	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.005	0.028	17.774	-0.320	-0.320	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.924	0.959	19.193	12.711	12.711	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.016	0.014	20.857	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.005	-0.014	17.440	-0.086	-0.086	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.022	0.009	16.399	-0.466	-0.466	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.039	-0.030	17.139	-0.683	-0.683	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.028	-0.001	19.709	0.769	0.769	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.042	-0.011	13.068	-0.269	-0.269	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.049	-0.018	16.264	-0.259	-0.259	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.002	0.012	11.220	-0.297	-0.297	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.009	0.002	12.281	0.710	0.710	0.000	0.000	0.000	0.000
79	A	80	ASP	0	-0.055	-0.043	7.590	-0.445	-0.445	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.020	0.003	6.940	-3.221	-3.221	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.028	0.016	7.575	3.357	3.357	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.009	0.003	8.724	-2.000	-2.000	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.022	0.002	9.658	1.338	1.338	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.039	-0.016	12.095	-0.504	-0.504	0.000	0.000	0.000	0.000
85	A	86	CYS	0	0.022	0.006	15.102	-0.659	-0.659	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.018	-0.025	17.072	0.878	0.878	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.065	0.032	20.517	-0.252	-0.252	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.002	-0.007	23.104	0.201	0.201	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.013	-0.011	21.923	0.239	0.239	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.016	-0.020	20.785	-0.436	-0.436	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.008	-0.024	15.909	-0.145	-0.145	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.867	-0.956	17.740	-13.024	-13.024	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.065	-0.017	19.143	0.402	0.402	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.008	-0.017	14.564	0.485	0.485	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.824	0.926	18.628	12.489	12.489	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.899	0.960	11.616	22.371	22.371	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.003	-0.015	15.817	0.292	0.292	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.108	0.061	12.094	-0.299	-0.299	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.864	0.950	12.457	15.087	15.087	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.032	-0.005	11.682	0.329	0.329	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.033	-0.016	13.600	0.304	0.304	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.036	0.012	12.159	0.211	0.211	0.000	0.000	0.000	0.000
103	A	104	HIS	0	0.011	0.043	15.259	-0.141	-0.141	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.025	0.021	17.023	0.407	0.407	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.066	-0.050	19.538	0.858	0.858	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.029	0.003	22.231	0.228	0.228	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.010	0.014	23.897	0.087	0.087	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.057	0.010	20.235	-0.228	-0.228	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.061	-0.060	22.378	-0.072	-0.072	0.000	0.000	0.000	0.000
110	A	111	SER	0	-0.001	0.012	24.098	0.240	0.240	0.000	0.000	0.000	0.000
111	A	112	LEU	0	0.055	0.011	25.302	0.337	0.337	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.809	-0.892	19.407	-16.213	-16.213	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.885	0.916	17.690	16.247	16.247	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.063	0.050	22.475	0.115	0.115	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.077	-0.030	18.885	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.904	-0.950	19.908	-13.811	-13.811	0.000	0.000	0.000	0.000
117	A	118	MET	0	-0.010	-0.016	22.050	-0.043	-0.043	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.899	0.961	17.720	15.111	15.111	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.793	-0.884	19.226	-13.918	-13.918	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.118	-0.083	20.989	0.795	0.795	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.014	0.020	18.964	0.481	0.481	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.032	0.024	20.261	-0.479	-0.479	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.003	-0.009	15.651	-0.156	-0.156	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.040	0.027	19.490	0.425	0.425	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.073	-0.033	14.726	-0.801	-0.801	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.691	-0.778	16.569	-14.377	-14.377	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.014	-0.033	14.893	-1.019	-1.019	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.883	-0.932	13.999	-16.749	-16.749	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.863	-0.929	14.674	-16.401	-16.401	0.000	0.000	0.000	0.000
130	A	131	ARG	0	-0.042	-0.028	10.217	-1.994	-1.994	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.011	-0.020	10.091	-2.099	-2.099	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.029	-0.018	10.585	-1.458	-1.458	0.000	0.000	0.000	0.000
133	A	134	PRO	0	-0.006	0.000	10.719	-0.450	-0.450	0.000	0.000	0.000	0.000
134	A	135	ILE	0	0.004	0.011	5.386	-1.177	-1.177	0.000	0.000	0.000	0.000
135	A	136	VAL	0	0.008	-0.003	8.237	-1.462	-1.462	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.956	0.973	10.727	17.708	17.708	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.944	0.989	7.976	28.392	28.392	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.017	-0.003	6.371	-0.041	-0.041	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.026	-0.013	9.937	0.946	0.946	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.907	-0.971	13.540	-17.113	-17.113	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.938	-0.962	8.738	-32.751	-32.751	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.091	-0.035	11.497	0.706	0.706	0.000	0.000	0.000	0.000
143	A	144	SER	0	0.011	-0.013	14.435	1.394	1.394	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.068	0.071	17.629	-0.111	-0.111	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.802	0.872	18.750	14.327	14.327	0.000	0.000	0.000	0.000
146	A	147	TYR	0	-0.024	-0.017	17.113	-0.266	-0.266	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.011	0.011	20.232	0.507	0.507	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.011	-0.003	18.625	-0.557	-0.557	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.016	-0.007	20.369	0.781	0.781	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.040	0.022	21.165	-0.619	-0.619	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.016	-0.026	20.400	0.248	0.248	0.000	0.000	0.000	0.000
152	A	153	GLU	-1	-0.857	-0.925	22.844	-10.491	-10.491	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.841	0.910	25.659	10.758	10.758	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.850	0.946	19.651	14.846	14.846	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.981	0.980	24.997	10.244	10.244	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.013	0.012	28.169	0.203	0.203	0.000	0.000	0.000	0.000
157	A	158	TYR	0	-0.008	-0.015	22.249	0.171	0.171	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.034	0.009	26.366	-0.228	-0.228	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.011	0.000	27.814	0.155	0.155	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.039	0.018	29.875	0.219	0.219	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.032	0.018	27.406	0.131	0.131	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.065	-0.032	29.514	0.145	0.145	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.002	-0.005	32.213	0.229	0.229	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.010	-0.002	31.446	0.204	0.204	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.042	-0.010	30.383	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.023	-0.025	31.871	0.015	0.015	0.000	0.000	0.000	0.000
167	A	168	PHE	0	0.015	0.003	35.029	0.214	0.214	0.000	0.000	0.000	0.000
168	A	169	PRO	0	0.042	0.026	36.414	0.280	0.280	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.024	0.011	36.864	0.211	0.211	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.004	0.006	39.811	0.198	0.198	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.031	0.013	41.995	0.208	0.208	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.016	0.019	41.906	0.181	0.181	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.003	0.000	43.768	0.220	0.220	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.013	-0.004	45.516	0.152	0.152	0.000	0.000	0.000	0.000
175	A	176	SER	0	0.021	0.000	47.067	0.185	0.185	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.857	0.923	45.328	7.180	7.180	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.922	0.976	48.825	6.408	6.408	0.000	0.000	0.000	0.000
178	A	179	ILE	0	0.017	0.024	51.400	0.117	0.117	0.000	0.000	0.000	0.000
179	A	180	TYR	0	0.028	-0.008	49.075	0.116	0.116	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.037	-0.040	51.079	0.068	0.068	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.041	-0.010	53.792	0.093	0.093	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.026	-0.021	56.295	0.110	0.110	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.029	0.004	56.818	0.060	0.060	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.055	-0.034	52.835	0.014	0.014	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.906	-0.943	52.769	-5.977	-5.977	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.924	-0.971	47.830	-6.787	-6.787	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.017	-0.005	48.107	-0.104	-0.104	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.799	-0.913	42.844	-7.287	-7.287	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.023	0.026	43.794	-0.205	-0.205	0.000	0.000	0.000	0.000
190	A	191	LEU	0	0.028	0.032	45.246	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.009	-0.011	42.723	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	193	HIS	0	-0.027	-0.016	37.381	-0.151	-0.151	0.000	0.000	0.000	0.000
193	A	194	THR	0	-0.022	-0.023	41.784	-0.134	-0.134	0.000	0.000	0.000	0.000
194	A	195	LEU	0	-0.031	-0.011	43.989	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.025	-0.007	39.555	-0.139	-0.139	0.000	0.000	0.000	0.000
196	A	197	LYS	1	0.934	0.973	36.744	8.480	8.480	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.017	0.018	39.496	-0.128	-0.128	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.003	0.002	40.147	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	200	ALA	0	-0.007	-0.007	35.762	-0.146	-0.146	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.850	-0.946	35.813	-9.083	-9.083	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.055	-0.028	36.985	-0.180	-0.180	0.000	0.000	0.000	0.000
202	A	203	ILE	0	0.049	0.027	34.404	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	204	LYS	1	0.919	0.975	29.385	10.324	10.324	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.810	0.896	34.236	8.132	8.132	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.058	-0.013	37.017	0.238	0.238	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.914	0.955	37.686	7.432	7.432	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.067	0.034	36.777	0.113	0.113	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.826	-0.910	39.350	-7.928	-7.928	0.000	0.000	0.000	0.000
209	A	210	CYS	0	-0.124	-0.069	42.112	0.214	0.214	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.067	-0.044	40.947	0.110	0.110	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.017	0.009	43.103	0.073	0.073	0.000	0.000	0.000	0.000
212	A	213	THR	0	0.014	-0.017	46.037	0.111	0.111	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.008	0.009	49.225	0.124	0.124	0.000	0.000	0.000	0.000
214	A	215	PRO	0	0.053	0.016	51.166	0.017	0.017	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.001	-0.003	51.374	0.078	0.078	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.879	0.961	47.314	6.762	6.762	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.829	0.901	52.320	5.853	5.853	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.023	0.033	55.886	0.094	0.094	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.819	-0.884	57.483	-5.434	-5.434	0.000	0.000	0.000	0.000
220	A	221	TRP	0	-0.021	-0.036	54.244	-0.068	-0.068	0.000	0.000	0.000	0.000
221	A	222	GLN	0	0.025	0.005	59.782	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.023	0.006	57.435	0.020	0.020	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.004	0.017	54.955	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.916	-0.971	57.458	-5.257	-5.257	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.936	-0.959	60.222	-4.986	-4.986	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.886	-0.955	55.902	-5.787	-5.787	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.864	0.929	56.578	5.503	5.503	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.927	0.958	57.602	5.098	5.098	0.000	0.000	0.000	0.000
229	A	230	GLU	-1	-0.909	-0.947	58.608	-5.284	-5.284	0.000	0.000	0.000	0.000
230	A	231	TYR	0	-0.012	-0.017	49.758	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.973	-0.996	56.249	-5.370	-5.370	0.000	0.000	0.000	0.000
232	A	233	LYS	1	0.901	0.958	58.442	5.095	5.095	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.019	0.007	54.952	0.005	0.005	0.000	0.000	0.000	0.000
234	A	235	PHE	0	-0.106	-0.065	51.607	-0.107	-0.107	0.000	0.000	0.000	0.000
235	A	236	GLY	0	-0.001	0.013	55.171	-0.062	-0.062	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.038	-0.028	52.961	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	238	THR	0	0.023	-0.017	55.045	-0.028	-0.028	0.000	0.000	0.000	0.000
238	A	239	VAL	0	0.001	0.018	49.655	-0.082	-0.082	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.010	0.000	45.034	-0.070	-0.070	0.000	0.000	0.000	0.000
240	A	241	TYR	0	-0.017	-0.006	48.730	-0.137	-0.137	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.735	-0.851	51.140	-5.867	-5.867	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.904	-0.929	46.836	-6.513	-6.513	0.000	0.000	0.000	0.000
243	A	244	ILE	0	-0.010	-0.004	44.771	-0.099	-0.099	0.000	0.000	0.000	0.000
244	A	245	VAL	0	0.022	0.007	47.495	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.795	0.876	49.401	6.389	6.389	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.046	0.023	43.274	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.024	-0.023	45.463	-0.061	-0.061	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.880	0.946	47.876	5.901	5.901	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.947	-0.958	45.107	-6.945	-6.945	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.020	-0.018	43.527	-0.040	-0.040	0.000	0.000	0.000	0.000
251	A	252	ALA	0	-0.051	-0.021	46.259	-0.020	-0.020	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.927	-0.972	49.618	-5.986	-5.986	0.000	0.000	0.000	0.000
253	A	254	SER	0	-0.035	-0.024	45.229	0.048	0.048	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.821	-0.909	45.046	-7.227	-7.227	0.000	0.000	0.000	0.000
255	A	256	ARG	1	0.885	0.958	48.258	5.852	5.852	0.000	0.000	0.000	0.000
256	A	257	ARG	0	0.025	0.024	46.428	0.262	0.262	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)