FMO DATABASE

FMODB ID: G81G1

Calculation Name: 2AE2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | pseudotropine

Ligand 3-letter code: NAP | PTO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AE2

Chain ID: A

ChEMBL ID:

UniProt ID: P50163

Base Structure: X-ray

Registration Date: 2025-10-03

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	259
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3341031.192549
FMO2-HF: Nuclear repulsion	3240186.030706
FMO2-HF: Total energy	-100845.161844
FMO2-MP2: Total energy	-101132.367098

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-90.164	-83.921	18.75	-11.695	-13.298	-0.134

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.909

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	ARG	1	0.955	0.962	3.139	24.356	26.020	0.080	-0.834	-0.910	0.000
5	A	6	ASN	0	0.058	0.045	2.538	-13.961	-12.081	1.283	-1.442	-1.721	-0.016
6	A	7	LEU	0	0.019	0.008	2.523	-9.201	-7.451	1.870	-1.665	-1.954	-0.022
7	A	8	GLU	-1	-0.865	-0.938	2.143	-49.966	-48.985	3.208	-1.826	-2.363	-0.019
8	A	9	GLY	0	-0.026	-0.012	1.832	-42.804	-42.970	9.386	-4.844	-4.376	-0.073
9	A	10	CYS	0	-0.078	-0.010	2.102	5.180	4.827	2.903	-0.970	-1.581	-0.004
10	A	11	THR	0	0.019	-0.007	4.805	3.016	3.045	-0.001	-0.011	-0.017	0.000
137	A	138	ARG	1	0.802	0.895	3.987	43.065	43.218	0.000	-0.027	-0.126	0.000
237	A	238	PRO	0	-0.034	-0.024	3.573	3.468	3.773	0.021	-0.076	-0.250	0.000
4	A	5	TRP	0	0.036	0.002	5.792	2.505	2.505	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.010	-0.011	8.584	0.065	0.065	0.000	0.000	0.000	0.000
12	A	13	LEU	0	0.021	0.019	10.762	1.086	1.086	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.010	0.012	14.017	0.019	0.019	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.047	0.037	16.420	0.623	0.623	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.035	0.015	20.196	0.127	0.127	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.019	0.008	19.749	0.068	0.068	0.000	0.000	0.000	0.000
17	A	18	SER	0	-0.055	-0.049	20.599	-0.236	-0.236	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.896	0.913	23.592	10.868	10.868	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.010	0.002	23.466	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.055	0.022	20.020	-0.434	-0.434	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.048	0.027	19.098	-0.756	-0.756	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.038	-0.027	18.204	-1.023	-1.023	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.013	0.004	18.185	-0.623	-0.623	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.000	-0.008	13.950	-1.030	-1.030	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.024	-0.010	13.617	-1.607	-1.607	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.831	-0.900	13.754	-16.912	-16.912	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.926	-0.958	11.774	-21.389	-21.389	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.003	-0.013	9.179	-2.219	-2.219	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.003	0.001	8.558	-3.277	-3.277	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.078	-0.025	10.196	-1.434	-1.434	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.013	-0.005	6.744	-1.526	-1.526	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.081	0.025	5.856	-7.011	-7.011	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.037	-0.004	6.134	-2.344	-2.344	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.029	-0.016	6.971	3.813	3.813	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.004	-0.013	9.877	-0.403	-0.403	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.040	0.003	12.307	1.039	1.039	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.020	-0.034	15.700	0.120	0.120	0.000	0.000	0.000	0.000
38	A	39	CYS	0	-0.011	0.005	18.596	0.309	0.309	0.000	0.000	0.000	0.000
39	A	40	SER	0	0.031	0.006	22.340	0.068	0.068	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.999	1.005	25.645	9.866	9.866	0.000	0.000	0.000	0.000
41	A	42	ASN	0	0.015	0.011	28.308	0.419	0.419	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.078	0.020	26.004	-0.244	-0.244	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.823	0.908	28.362	9.562	9.562	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.777	-0.870	27.018	-10.845	-10.845	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.006	0.011	22.707	-0.380	-0.380	0.000	0.000	0.000	0.000
46	A	47	ASN	0	0.038	0.027	24.074	-0.745	-0.745	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.813	-0.875	25.888	-10.495	-10.495	0.000	0.000	0.000	0.000
48	A	49	CYS	0	-0.064	-0.029	21.970	-0.152	-0.152	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.007	0.009	19.615	-0.561	-0.561	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.032	-0.023	21.525	-0.380	-0.380	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.010	0.020	22.732	-0.534	-0.534	0.000	0.000	0.000	0.000
52	A	53	TRP	0	0.046	0.023	17.405	-0.385	-0.385	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.833	0.899	18.226	14.629	14.629	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.085	-0.043	19.740	-0.088	-0.088	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.823	0.893	17.665	15.564	15.564	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.001	0.009	16.517	-0.821	-0.821	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.032	-0.020	13.842	-1.462	-1.462	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.872	0.937	8.009	35.409	35.409	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.003	0.009	12.895	-1.064	-1.064	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.805	-0.884	15.597	-14.018	-14.018	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.024	-0.029	18.137	-0.371	-0.371	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.014	0.035	20.869	0.262	0.262	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.035	-0.027	24.057	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.046	-0.009	25.101	-0.198	-0.198	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.858	-0.913	27.067	-9.814	-9.814	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.009	-0.011	23.657	-0.032	-0.032	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.009	-0.014	27.734	0.019	0.019	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.017	0.018	30.818	0.235	0.235	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.955	0.963	29.784	9.554	9.554	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.012	0.006	29.561	-0.252	-0.252	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.778	-0.899	28.386	-10.387	-10.387	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.834	0.912	25.211	10.306	10.306	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.034	-0.019	24.374	-0.336	-0.336	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.828	-0.903	24.990	-11.391	-11.391	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.006	0.005	20.854	-0.432	-0.432	0.000	0.000	0.000	0.000
76	A	77	MET	0	-0.016	-0.005	18.489	-1.052	-1.052	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.033	-0.022	20.672	-0.884	-0.884	0.000	0.000	0.000	0.000
78	A	79	THR	0	-0.023	-0.014	21.210	-0.211	-0.211	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.014	-0.016	15.834	-0.635	-0.635	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.006	-0.001	16.702	-1.150	-1.150	0.000	0.000	0.000	0.000
81	A	82	ASN	0	-0.031	-0.019	17.525	-0.781	-0.781	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.032	-0.004	14.583	0.036	0.036	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.038	-0.025	12.208	-1.153	-1.153	0.000	0.000	0.000	0.000
84	A	85	HIS	0	-0.004	0.002	13.571	-0.924	-0.924	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.006	0.005	15.555	-0.191	-0.191	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.887	0.949	10.733	25.419	25.419	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.011	0.015	11.487	-0.724	-0.724	0.000	0.000	0.000	0.000
88	A	89	ASN	0	-0.016	-0.016	6.910	-1.633	-1.633	0.000	0.000	0.000	0.000
89	A	90	ILE	0	-0.010	-0.009	6.688	0.459	0.459	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.007	0.011	10.578	0.724	0.724	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.001	-0.007	13.248	0.055	0.055	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.013	-0.011	15.860	0.693	0.693	0.000	0.000	0.000	0.000
93	A	94	ASN	0	-0.001	-0.026	19.128	0.336	0.336	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.056	-0.019	20.796	0.528	0.528	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.019	0.004	23.918	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.078	-0.034	27.384	0.027	0.027	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.048	0.020	30.984	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.017	-0.003	33.775	0.079	0.079	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.015	-0.028	34.915	0.024	0.024	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.874	0.941	39.823	7.407	7.407	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.825	-0.916	41.721	-6.756	-6.756	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.030	-0.031	42.369	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.794	0.891	43.473	6.369	6.369	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.814	-0.896	45.852	-6.375	-6.375	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.071	-0.044	37.783	-0.143	-0.143	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.019	-0.035	43.647	0.101	0.101	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.044	0.001	42.565	-0.168	-0.168	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.907	-0.930	41.091	-7.488	-7.488	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.770	-0.846	39.278	-7.609	-7.609	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.016	0.002	37.776	-0.286	-0.286	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.007	-0.018	36.779	-0.240	-0.240	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.005	0.017	34.498	-0.321	-0.321	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.008	-0.004	33.016	-0.338	-0.338	0.000	0.000	0.000	0.000
114	A	115	MET	0	0.011	0.015	31.952	-0.478	-0.478	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.008	-0.023	31.202	-0.430	-0.430	0.000	0.000	0.000	0.000
116	A	117	ILE	0	-0.015	-0.013	28.086	-0.394	-0.394	0.000	0.000	0.000	0.000
117	A	118	ASN	0	-0.023	-0.014	27.408	-0.572	-0.572	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.002	0.004	26.884	-0.353	-0.353	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.943	-0.978	27.074	-9.804	-9.804	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.011	-0.005	25.808	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.032	0.028	22.725	-0.493	-0.493	0.000	0.000	0.000	0.000
122	A	123	TYR	0	0.023	0.023	22.495	-0.675	-0.675	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.026	-0.006	24.029	-0.200	-0.200	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.036	0.008	20.628	-0.174	-0.174	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.031	-0.007	19.451	-0.938	-0.938	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.052	-0.026	20.162	-0.506	-0.506	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.062	-0.029	22.297	-0.102	-0.102	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.059	0.028	16.619	-0.297	-0.297	0.000	0.000	0.000	0.000
129	A	130	HIS	1	0.841	0.934	17.214	14.111	14.111	0.000	0.000	0.000	0.000
130	A	131	PRO	0	-0.024	-0.011	17.658	-0.648	-0.648	0.000	0.000	0.000	0.000
131	A	132	PHE	0	0.063	0.019	15.523	-0.582	-0.582	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.000	0.014	12.355	-1.575	-1.575	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.868	0.940	12.811	14.988	14.988	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.012	-0.005	14.168	-0.770	-0.770	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.076	-0.055	9.691	-1.694	-1.694	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.949	-0.968	9.229	-28.914	-28.914	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.053	0.048	8.110	-2.251	-2.251	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.049	-0.034	8.522	1.521	1.521	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.006	0.005	11.720	0.100	0.100	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.013	-0.008	13.288	0.353	0.353	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.018	-0.003	16.191	0.275	0.275	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.010	0.012	17.666	0.026	0.026	0.000	0.000	0.000	0.000
144	A	145	SER	0	0.029	-0.027	21.374	0.697	0.697	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.022	-0.039	24.592	0.002	0.002	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.041	0.028	27.357	0.037	0.037	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.004	-0.041	29.415	0.094	0.094	0.000	0.000	0.000	0.000
148	A	149	GLY	0	-0.049	-0.013	29.704	0.220	0.220	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.077	-0.025	30.103	0.036	0.036	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.005	-0.001	32.035	0.278	0.278	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.010	-0.006	34.836	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.022	0.012	33.990	0.058	0.058	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.005	-0.003	37.349	0.046	0.046	0.000	0.000	0.000	0.000
154	A	155	TYR	0	-0.080	-0.054	38.871	-0.193	-0.193	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.818	-0.888	33.568	-9.180	-9.180	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.015	0.001	35.982	-0.196	-0.196	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.014	0.005	36.415	-0.128	-0.128	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.018	0.012	28.908	-0.328	-0.328	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.104	0.052	32.156	-0.336	-0.336	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.013	-0.001	32.411	-0.230	-0.230	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.068	-0.054	30.476	-0.280	-0.280	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.834	0.929	25.445	11.131	11.131	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.082	0.042	28.004	-0.337	-0.337	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.034	-0.013	29.709	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	166	MET	0	-0.001	0.006	24.117	-0.385	-0.385	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.810	-0.868	24.886	-12.081	-12.081	0.000	0.000	0.000	0.000
167	A	168	GLN	0	0.017	0.005	25.407	-0.311	-0.311	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.005	0.007	24.170	-0.098	-0.098	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.047	-0.035	20.155	-0.518	-0.518	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.913	0.947	21.740	10.604	10.604	0.000	0.000	0.000	0.000
171	A	172	CYS	0	-0.042	-0.008	23.984	0.113	0.113	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.028	0.004	20.844	-0.179	-0.179	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.034	0.003	18.948	-0.555	-0.555	0.000	0.000	0.000	0.000
174	A	175	PHE	0	-0.014	-0.011	19.659	-0.410	-0.410	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.964	-0.977	22.107	-11.979	-11.979	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.011	-0.030	18.156	-0.331	-0.331	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.075	0.051	17.123	-0.985	-0.985	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.931	0.962	17.049	12.268	12.268	0.000	0.000	0.000	0.000
179	A	180	ASP	-1	-0.889	-0.932	17.163	-15.195	-15.195	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.037	-0.026	10.558	-0.088	-0.088	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.034	-0.007	12.067	-1.812	-1.812	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.792	0.905	8.928	25.884	25.884	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.004	-0.005	14.107	-0.483	-0.483	0.000	0.000	0.000	0.000
184	A	185	ASN	0	0.000	-0.022	14.488	1.238	1.238	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.049	0.024	17.820	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.012	-0.012	16.662	-0.172	-0.172	0.000	0.000	0.000	0.000
187	A	188	GLY	0	0.035	0.018	19.958	0.207	0.207	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.034	-0.014	22.698	0.024	0.024	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.030	0.019	24.530	0.397	0.397	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.024	0.014	27.760	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	192	ILE	0	-0.029	-0.006	23.608	-0.176	-0.176	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.040	0.017	26.923	0.230	0.230	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.001	-0.015	25.497	-0.431	-0.431	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.055	0.020	28.175	0.174	0.174	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.001	0.020	29.191	0.275	0.275	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.027	0.031	30.292	0.317	0.317	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.909	-0.969	32.023	-8.887	-8.887	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.044	-0.033	34.394	0.231	0.231	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.022	-0.007	34.599	0.237	0.237	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.042	-0.019	35.698	0.250	0.250	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.048	-0.020	38.571	0.206	0.206	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.815	-0.897	41.050	-6.856	-6.856	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.020	-0.021	42.275	-0.127	-0.127	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.813	-0.874	44.318	-6.889	-6.889	0.000	0.000	0.000	0.000
205	A	206	GLN	0	0.042	0.007	38.445	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.914	0.970	39.184	7.453	7.453	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.896	-0.937	40.026	-6.915	-6.915	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.008	-0.026	39.818	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.015	0.006	33.182	-0.170	-0.170	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.018	-0.019	36.340	-0.318	-0.318	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.854	0.931	38.295	7.035	7.035	0.000	0.000	0.000	0.000
212	A	213	LEU	0	-0.016	-0.007	33.635	-0.075	-0.075	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.022	-0.009	33.127	-0.210	-0.210	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.870	-0.923	34.718	-7.698	-7.698	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.961	0.997	36.435	7.616	7.616	0.000	0.000	0.000	0.000
216	A	217	CYS	0	-0.077	-0.006	30.851	-0.198	-0.198	0.000	0.000	0.000	0.000
217	A	218	ALA	0	0.072	0.027	31.215	0.165	0.165	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.072	-0.043	26.684	0.081	0.081	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.830	0.914	31.334	7.974	7.974	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.775	0.843	25.140	11.295	11.295	0.000	0.000	0.000	0.000
221	A	222	MET	0	0.015	0.019	29.544	-0.074	-0.074	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.038	0.022	25.422	-0.110	-0.110	0.000	0.000	0.000	0.000
223	A	224	GLU	-1	-0.850	-0.932	23.340	-11.915	-11.915	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.005	-0.020	21.483	-0.495	-0.495	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.926	0.950	18.012	12.732	12.732	0.000	0.000	0.000	0.000
226	A	227	GLU	-1	-0.777	-0.837	17.496	-13.018	-13.018	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.016	0.007	18.627	-0.341	-0.341	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.012	-0.003	15.215	-0.658	-0.658	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.069	0.033	13.441	-1.367	-1.367	0.000	0.000	0.000	0.000
230	A	231	MET	0	-0.017	0.004	13.002	-1.471	-1.471	0.000	0.000	0.000	0.000
231	A	232	VAL	0	0.014	-0.001	12.819	-0.779	-0.779	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.041	0.017	9.387	-1.454	-1.454	0.000	0.000	0.000	0.000
233	A	234	PHE	0	-0.009	-0.005	8.595	-2.611	-2.611	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.007	-0.008	9.663	-1.453	-1.453	0.000	0.000	0.000	0.000
235	A	236	CYS	0	0.020	0.029	7.794	0.024	0.024	0.000	0.000	0.000	0.000
236	A	237	PHE	0	0.014	0.023	5.120	-4.639	-4.639	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.025	-0.008	6.327	3.401	3.401	0.000	0.000	0.000	0.000
239	A	240	ALA	0	0.006	0.019	9.097	2.312	2.312	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.039	-0.027	9.384	1.616	1.616	0.000	0.000	0.000	0.000
241	A	242	TYR	0	-0.011	-0.003	10.907	0.830	0.830	0.000	0.000	0.000	0.000
242	A	243	VAL	0	-0.013	0.005	13.680	1.271	1.271	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.039	0.020	14.494	-1.282	-1.282	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.036	0.012	17.056	0.606	0.606	0.000	0.000	0.000	0.000
245	A	246	GLN	0	-0.021	0.002	18.939	1.017	1.017	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.037	-0.011	20.152	-0.499	-0.499	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.019	-0.008	17.470	0.302	0.302	0.000	0.000	0.000	0.000
248	A	249	TYR	0	0.026	0.012	21.479	-0.171	-0.171	0.000	0.000	0.000	0.000
249	A	250	VAL	0	-0.021	-0.018	19.503	-0.197	-0.197	0.000	0.000	0.000	0.000
250	A	251	ASP	-1	-0.793	-0.913	22.965	-10.795	-10.795	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.032	0.024	26.040	0.383	0.383	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.015	-0.010	27.710	0.309	0.309	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.024	-0.003	29.365	0.262	0.262	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.033	-0.025	28.241	0.343	0.343	0.000	0.000	0.000	0.000
255	A	256	ALA	0	-0.065	-0.021	30.310	0.041	0.041	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.078	-0.049	32.134	0.348	0.348	0.000	0.000	0.000	0.000
257	A	258	CYS	0	-0.089	-0.061	35.443	0.060	0.060	0.000	0.000	0.000	0.000
258	A	259	GLY	0	-0.009	-0.016	38.954	0.149	0.149	0.000	0.000	0.000	0.000
259	A	260	PHE	-1	-0.885	-0.897	37.903	-7.624	-7.624	0.000	0.000	0.000	0.000

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