FMO DATABASE

FMODB ID: 2GJ1R

Calculation Name: 8CTR-D-Xray547

Preferred Name:

Target Type:

Ligand Name: nadp nicotinamide-adenine-dinucleotide phosphate | acetate ion | glycerol

Ligand 3-letter code: NAP | ACT | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 8CTR

Chain ID: D

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

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	297
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4158135.234017
FMO2-HF: Nuclear repulsion	4045477.635264
FMO2-HF: Total energy	-112657.598753
FMO2-MP2: Total energy	-112989.667934

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-184.113	-178.148	13.981	-9.892	-10.054	-0.123

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.745 / q_NPA : 0.871

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	2	LYS	1	0.849	0.949	3.229	31.656	33.761	0.072	-0.995	-1.182	-0.004
25	A	24	GLY	0	-0.018	-0.019	2.404	-3.118	-2.919	1.269	-0.747	-0.721	-0.001
26	A	25	ASP	-1	-0.860	-0.922	1.815	-124.383	-120.777	12.638	-8.119	-8.125	-0.118
27	A	26	VAL	0	-0.016	-0.011	3.914	4.758	4.813	0.002	-0.031	-0.026	0.000
4	A	3	ILE	0	0.017	0.004	5.817	5.518	5.518	0.000	0.000	0.000	0.000
5	A	4	LEU	0	-0.017	-0.003	8.080	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	5	LEU	0	-0.024	0.003	11.569	1.407	1.407	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.035	0.006	13.724	0.188	0.188	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.035	0.022	17.386	0.486	0.486	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.782	0.876	16.357	18.139	18.139	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.035	0.026	18.154	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	10	GLY	0	0.023	0.020	21.538	0.653	0.653	0.000	0.000	0.000	0.000
12	A	11	GLN	0	-0.032	-0.028	21.992	-0.288	-0.288	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.055	0.021	19.608	-0.185	-0.185	0.000	0.000	0.000	0.000
14	A	13	GLY	0	0.047	0.034	18.123	-0.716	-0.716	0.000	0.000	0.000	0.000
15	A	14	TRP	0	0.008	-0.006	17.112	-1.059	-1.059	0.000	0.000	0.000	0.000
16	A	15	GLU	-1	-0.779	-0.898	17.242	-15.521	-15.521	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.008	0.007	14.656	-0.757	-0.757	0.000	0.000	0.000	0.000
18	A	17	GLN	0	-0.039	-0.026	13.033	-0.879	-0.879	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.723	0.843	12.301	14.711	14.711	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.022	-0.022	12.519	-1.700	-1.700	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.029	-0.003	9.663	-0.998	-0.998	0.000	0.000	0.000	0.000
22	A	21	SER	0	-0.052	-0.029	7.956	-3.555	-3.555	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.023	-0.007	6.709	-2.766	-2.766	0.000	0.000	0.000	0.000
24	A	23	LEU	0	-0.077	-0.035	6.064	0.274	0.274	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.006	0.006	7.539	1.590	1.590	0.000	0.000	0.000	0.000
29	A	28	ALA	0	0.015	0.009	10.434	1.135	1.135	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.017	-0.001	13.491	0.722	0.722	0.000	0.000	0.000	0.000
31	A	30	ASP	-1	-0.792	-0.922	16.961	-13.889	-13.889	0.000	0.000	0.000	0.000
32	A	31	TYR	0	0.009	0.008	20.630	-0.107	-0.107	0.000	0.000	0.000	0.000
33	A	32	PHE	0	-0.022	-0.006	21.521	0.313	0.313	0.000	0.000	0.000	0.000
34	A	33	ASP	-1	-0.821	-0.891	18.617	-16.808	-16.808	0.000	0.000	0.000	0.000
35	A	34	LYS	1	0.826	0.886	20.982	13.542	13.542	0.000	0.000	0.000	0.000
36	A	35	GLU	-1	-0.882	-0.925	17.970	-15.768	-15.768	0.000	0.000	0.000	0.000
37	A	36	LEU	0	-0.022	-0.010	14.167	-0.307	-0.307	0.000	0.000	0.000	0.000
38	A	37	CYS	0	-0.033	0.010	18.852	0.687	0.687	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.070	0.030	19.720	-0.597	-0.597	0.000	0.000	0.000	0.000
40	A	39	ASP	-1	-0.869	-0.927	20.472	-11.571	-11.571	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.019	-0.006	21.919	0.011	0.011	0.000	0.000	0.000	0.000
42	A	41	THR	0	-0.035	-0.039	24.155	0.335	0.335	0.000	0.000	0.000	0.000
43	A	42	ASN	0	0.000	0.006	25.881	0.358	0.358	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.027	0.012	25.424	-0.564	-0.564	0.000	0.000	0.000	0.000
45	A	44	ASP	-1	-0.868	-0.938	24.952	-11.968	-11.968	0.000	0.000	0.000	0.000
46	A	45	GLY	0	-0.009	-0.006	23.781	-0.559	-0.559	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.013	-0.011	19.431	-0.897	-0.897	0.000	0.000	0.000	0.000
48	A	47	ALA	0	0.036	0.012	19.848	-0.976	-0.976	0.000	0.000	0.000	0.000
49	A	48	GLN	0	-0.032	-0.017	19.681	-1.400	-1.400	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.012	-0.019	16.212	-1.008	-1.008	0.000	0.000	0.000	0.000
51	A	50	VAL	0	0.017	0.010	15.439	-1.646	-1.646	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.813	0.878	14.826	12.922	12.922	0.000	0.000	0.000	0.000
53	A	52	THR	0	-0.043	-0.022	14.664	-0.547	-0.547	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.027	-0.015	10.450	-1.656	-1.656	0.000	0.000	0.000	0.000
55	A	54	ARG	1	0.907	0.955	10.111	19.780	19.780	0.000	0.000	0.000	0.000
56	A	55	PRO	0	-0.016	-0.012	9.300	-3.286	-3.286	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.808	-0.894	6.631	-40.075	-40.075	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.025	-0.019	8.867	2.688	2.688	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.003	0.000	10.964	-1.156	-1.156	0.000	0.000	0.000	0.000
60	A	59	VAL	0	0.006	-0.003	12.682	0.830	0.830	0.000	0.000	0.000	0.000
61	A	60	ASN	0	0.006	-0.014	15.268	-0.306	-0.306	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.006	-0.010	18.701	0.609	0.609	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.037	-0.006	20.339	0.599	0.599	0.000	0.000	0.000	0.000
64	A	63	ALA	0	0.002	-0.011	22.846	0.022	0.022	0.000	0.000	0.000	0.000
65	A	64	HIS	0	-0.039	-0.008	26.443	-0.112	-0.112	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.035	-0.008	27.930	0.144	0.144	0.000	0.000	0.000	0.000
67	A	66	ALA	0	-0.031	0.003	30.971	0.203	0.203	0.000	0.000	0.000	0.000
68	A	67	VAL	0	0.051	0.006	34.458	0.210	0.210	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.770	-0.887	36.436	-7.634	-7.634	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.806	0.888	35.895	8.808	8.808	0.000	0.000	0.000	0.000
71	A	70	ALA	0	0.039	0.027	35.570	0.066	0.066	0.000	0.000	0.000	0.000
72	A	71	GLU	-1	-0.834	-0.921	37.335	-7.706	-7.706	0.000	0.000	0.000	0.000
73	A	72	SER	0	-0.054	-0.021	40.529	0.173	0.173	0.000	0.000	0.000	0.000
74	A	73	GLU	-1	-0.847	-0.899	36.389	-8.700	-8.700	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.810	0.882	36.587	8.047	8.047	0.000	0.000	0.000	0.000
76	A	75	GLU	-1	-0.829	-0.916	35.581	-9.099	-9.099	0.000	0.000	0.000	0.000
77	A	76	LEU	0	-0.012	-0.003	31.721	-0.292	-0.292	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.007	-0.021	31.918	-0.403	-0.403	0.000	0.000	0.000	0.000
79	A	78	ASP	-1	-0.771	-0.869	31.764	-9.088	-9.088	0.000	0.000	0.000	0.000
80	A	79	LEU	0	-0.025	-0.010	30.312	-0.402	-0.402	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.031	-0.023	26.475	-0.443	-0.443	0.000	0.000	0.000	0.000
82	A	81	ASN	0	-0.072	-0.038	26.777	-0.804	-0.804	0.000	0.000	0.000	0.000
83	A	82	ASP	-1	-0.785	-0.877	28.292	-10.194	-10.194	0.000	0.000	0.000	0.000
84	A	83	LYS	1	0.850	0.903	27.924	9.238	9.238	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.077	0.029	25.609	-0.262	-0.262	0.000	0.000	0.000	0.000
86	A	85	VAL	0	-0.046	-0.019	23.484	-0.692	-0.692	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.053	0.018	23.727	-0.447	-0.447	0.000	0.000	0.000	0.000
88	A	87	VAL	0	-0.040	-0.006	22.555	-0.287	-0.287	0.000	0.000	0.000	0.000
89	A	88	LEU	0	-0.010	-0.009	18.408	-0.660	-0.660	0.000	0.000	0.000	0.000
90	A	89	ALA	0	0.034	0.039	19.782	-0.851	-0.851	0.000	0.000	0.000	0.000
91	A	90	ALA	0	0.033	0.019	21.406	-0.398	-0.398	0.000	0.000	0.000	0.000
92	A	91	GLU	-1	-0.801	-0.871	19.077	-15.079	-15.079	0.000	0.000	0.000	0.000
93	A	92	SER	0	-0.016	-0.023	16.735	-0.806	-0.806	0.000	0.000	0.000	0.000
94	A	93	ALA	0	0.030	0.018	17.226	-0.763	-0.763	0.000	0.000	0.000	0.000
95	A	94	LYS	1	0.797	0.871	19.464	14.409	14.409	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.060	-0.022	13.532	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	96	GLY	0	0.004	0.021	14.508	-1.072	-1.072	0.000	0.000	0.000	0.000
98	A	97	ALA	0	-0.030	-0.006	13.328	-0.630	-0.630	0.000	0.000	0.000	0.000
99	A	98	LEU	0	-0.034	-0.011	12.653	1.414	1.414	0.000	0.000	0.000	0.000
100	A	99	MET	0	-0.017	0.004	14.164	-0.964	-0.964	0.000	0.000	0.000	0.000
101	A	100	VAL	0	-0.004	0.000	15.131	0.858	0.858	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.044	0.026	17.755	-0.566	-0.566	0.000	0.000	0.000	0.000
103	A	102	TYR	0	0.000	-0.004	18.451	0.215	0.215	0.000	0.000	0.000	0.000
104	A	103	SER	0	-0.038	-0.059	23.631	0.323	0.323	0.000	0.000	0.000	0.000
105	A	104	THR	0	-0.043	-0.009	27.371	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.714	-0.858	30.547	-9.062	-9.062	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.028	-0.031	33.551	0.317	0.317	0.000	0.000	0.000	0.000
108	A	107	VAL	0	-0.024	0.006	31.865	0.179	0.179	0.000	0.000	0.000	0.000
109	A	108	PHE	0	-0.028	-0.021	33.226	0.134	0.134	0.000	0.000	0.000	0.000
110	A	109	ASP	-1	-0.761	-0.872	37.876	-7.387	-7.387	0.000	0.000	0.000	0.000
111	A	110	GLY	0	-0.036	-0.023	40.320	0.160	0.160	0.000	0.000	0.000	0.000
112	A	111	ALA	0	-0.015	0.008	41.614	0.137	0.137	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.032	0.004	42.743	-0.162	-0.162	0.000	0.000	0.000	0.000
114	A	113	SER	0	-0.035	-0.028	43.467	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	114	HIS	0	-0.052	-0.029	39.810	0.093	0.093	0.000	0.000	0.000	0.000
116	A	115	TYR	0	-0.020	-0.039	35.216	0.019	0.019	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.835	0.922	35.677	7.909	7.909	0.000	0.000	0.000	0.000
118	A	117	ARG	1	0.857	0.908	33.597	8.299	8.299	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.832	-0.925	28.608	-10.119	-10.119	0.000	0.000	0.000	0.000
120	A	119	ASP	-1	-0.840	-0.913	31.887	-8.778	-8.778	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.792	-0.870	34.546	-7.765	-7.765	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.001	-0.006	36.415	-0.172	-0.172	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.016	0.000	33.946	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.003	-0.021	37.353	0.144	0.144	0.000	0.000	0.000	0.000
125	A	124	PRO	0	-0.039	0.000	36.575	0.090	0.090	0.000	0.000	0.000	0.000
126	A	125	LEU	0	-0.041	-0.002	39.049	0.194	0.194	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.020	-0.016	37.599	-0.080	-0.080	0.000	0.000	0.000	0.000
128	A	127	VAL	0	0.074	0.039	36.970	-0.200	-0.200	0.000	0.000	0.000	0.000
129	A	128	TYR	0	-0.013	0.002	30.509	-0.346	-0.346	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.038	0.012	33.707	-0.284	-0.284	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.893	-0.946	34.426	-8.116	-8.116	0.000	0.000	0.000	0.000
132	A	131	THR	0	-0.023	-0.015	32.658	-0.289	-0.289	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.822	0.921	26.095	11.127	11.127	0.000	0.000	0.000	0.000
134	A	133	ARG	1	0.841	0.890	29.916	9.367	9.367	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.001	0.003	31.833	-0.095	-0.095	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.062	0.025	28.210	-0.172	-0.172	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.825	-0.849	27.116	-10.722	-10.722	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.020	0.021	27.717	-0.233	-0.233	0.000	0.000	0.000	0.000
139	A	138	ALA	0	0.001	0.000	27.982	-0.116	-0.116	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.050	-0.031	21.164	-0.355	-0.355	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.884	-0.942	24.814	-10.634	-10.634	0.000	0.000	0.000	0.000
142	A	141	GLN	0	-0.061	-0.033	26.918	0.162	0.162	0.000	0.000	0.000	0.000
143	A	142	GLY	0	-0.009	0.013	25.542	0.054	0.054	0.000	0.000	0.000	0.000
144	A	143	ASN	0	-0.041	-0.043	18.108	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	144	PRO	0	0.033	0.022	22.607	-0.019	-0.019	0.000	0.000	0.000	0.000
146	A	145	ARG	1	0.883	0.959	12.723	20.531	20.531	0.000	0.000	0.000	0.000
147	A	146	HIS	0	-0.001	-0.014	18.003	-0.677	-0.677	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.007	-0.003	16.139	0.186	0.186	0.000	0.000	0.000	0.000
149	A	148	ILE	0	-0.011	0.009	20.011	-0.265	-0.265	0.000	0.000	0.000	0.000
150	A	149	PHE	0	0.011	-0.008	18.134	0.303	0.303	0.000	0.000	0.000	0.000
151	A	150	ARG	1	0.788	0.877	23.830	10.028	10.028	0.000	0.000	0.000	0.000
152	A	151	THR	0	0.001	-0.023	25.756	0.058	0.058	0.000	0.000	0.000	0.000
153	A	152	SER	0	0.029	-0.003	28.017	0.294	0.294	0.000	0.000	0.000	0.000
154	A	153	TRP	0	-0.075	-0.035	30.423	-0.206	-0.206	0.000	0.000	0.000	0.000
155	A	154	VAL	0	0.032	0.022	25.793	0.014	0.014	0.000	0.000	0.000	0.000
156	A	155	TYR	0	-0.058	-0.018	28.588	0.117	0.117	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.029	0.007	25.172	-0.412	-0.412	0.000	0.000	0.000	0.000
158	A	157	THR	0	0.069	0.008	25.943	0.466	0.466	0.000	0.000	0.000	0.000
159	A	158	ARG	1	0.847	0.940	22.548	13.735	13.735	0.000	0.000	0.000	0.000
160	A	159	GLY	0	0.049	0.024	26.283	-0.160	-0.160	0.000	0.000	0.000	0.000
161	A	160	ALA	0	-0.008	-0.006	28.176	0.297	0.297	0.000	0.000	0.000	0.000
162	A	161	ASN	0	0.024	0.001	29.810	0.094	0.094	0.000	0.000	0.000	0.000
163	A	162	PHE	0	0.077	0.043	32.801	0.176	0.176	0.000	0.000	0.000	0.000
164	A	163	ALA	0	0.051	0.032	33.726	0.222	0.222	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.854	0.910	29.857	10.325	10.325	0.000	0.000	0.000	0.000
166	A	165	THR	0	-0.070	-0.036	35.258	0.191	0.191	0.000	0.000	0.000	0.000
167	A	166	MET	0	0.010	0.001	38.057	0.296	0.296	0.000	0.000	0.000	0.000
168	A	167	LEU	0	-0.002	0.003	36.205	0.195	0.195	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.856	0.927	39.021	7.755	7.755	0.000	0.000	0.000	0.000
170	A	169	LEU	0	-0.023	-0.019	40.747	0.196	0.196	0.000	0.000	0.000	0.000
171	A	170	ALA	0	0.012	0.007	43.184	0.195	0.195	0.000	0.000	0.000	0.000
172	A	171	GLY	0	0.025	0.011	43.877	0.126	0.126	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.879	-0.926	43.733	-7.062	-7.062	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.898	0.950	47.250	6.636	6.636	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.854	-0.912	49.290	-5.806	-5.806	0.000	0.000	0.000	0.000
176	A	175	THR	0	0.001	0.000	51.888	0.008	0.008	0.000	0.000	0.000	0.000
177	A	176	LEU	0	-0.050	-0.030	45.153	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.060	-0.038	48.596	0.159	0.159	0.000	0.000	0.000	0.000
179	A	178	ILE	0	-0.025	-0.010	43.425	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	179	ILE	0	0.023	0.015	43.462	0.074	0.074	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.880	-0.974	44.381	-6.565	-6.565	0.000	0.000	0.000	0.000
182	A	181	ASP	-1	-0.768	-0.843	45.913	-6.743	-6.743	0.000	0.000	0.000	0.000
183	A	182	GLN	0	-0.041	-0.017	41.025	-0.233	-0.233	0.000	0.000	0.000	0.000
184	A	183	HIS	0	-0.050	-0.047	40.662	0.118	0.118	0.000	0.000	0.000	0.000
185	A	184	GLY	0	0.038	0.010	36.446	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	185	ALA	0	0.025	0.021	32.568	0.140	0.140	0.000	0.000	0.000	0.000
187	A	186	PRO	0	-0.004	0.003	32.082	-0.301	-0.301	0.000	0.000	0.000	0.000
188	A	187	THR	0	-0.006	0.015	26.037	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	188	GLY	0	0.034	0.017	26.653	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	189	ALA	0	-0.005	-0.027	22.786	-0.323	-0.323	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.843	-0.892	20.904	-12.981	-12.981	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.030	0.024	20.323	-0.582	-0.582	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.036	0.018	21.126	-0.372	-0.372	0.000	0.000	0.000	0.000
194	A	193	ALA	0	0.037	0.038	16.971	-0.518	-0.518	0.000	0.000	0.000	0.000
195	A	194	ASP	-1	-0.772	-0.851	16.126	-17.284	-17.284	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.043	-0.005	16.657	-0.428	-0.428	0.000	0.000	0.000	0.000
197	A	196	THR	0	0.012	0.011	14.859	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	197	ALA	0	0.000	-0.001	12.205	-0.677	-0.677	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.022	-0.029	12.750	-0.994	-0.994	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.035	0.020	15.034	-0.294	-0.294	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.016	0.005	10.392	-0.164	-0.164	0.000	0.000	0.000	0.000
202	A	201	ARG	1	0.920	0.959	8.470	23.365	23.365	0.000	0.000	0.000	0.000
203	A	202	GLU	-1	-0.800	-0.891	11.989	-17.187	-17.187	0.000	0.000	0.000	0.000
204	A	203	THR	0	0.018	-0.006	15.368	0.671	0.671	0.000	0.000	0.000	0.000
205	A	204	LEU	0	-0.093	-0.048	9.113	-0.284	-0.284	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.769	0.891	13.079	16.801	16.801	0.000	0.000	0.000	0.000
207	A	206	ASP	-1	-0.863	-0.940	14.960	-13.247	-13.247	0.000	0.000	0.000	0.000
208	A	207	PRO	0	-0.021	-0.025	16.635	0.181	0.181	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.031	-0.007	18.712	0.314	0.314	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.012	0.007	18.691	0.496	0.496	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.007	0.024	19.769	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	211	GLY	0	0.009	0.006	20.974	0.675	0.675	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.007	-0.006	23.066	-0.363	-0.363	0.000	0.000	0.000	0.000
214	A	213	TYR	0	-0.059	-0.059	22.260	0.537	0.537	0.000	0.000	0.000	0.000
215	A	214	HIS	0	0.010	0.008	25.944	-0.207	-0.207	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.008	0.004	21.328	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	VAL	0	0.009	0.010	25.662	-0.120	-0.120	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.002	0.005	28.168	-0.126	-0.126	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.026	-0.006	29.403	0.227	0.227	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.034	0.020	32.263	0.068	0.068	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.857	-0.911	35.664	-7.602	-7.602	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.020	-0.017	37.184	0.149	0.149	0.000	0.000	0.000	0.000
223	A	222	SER	0	0.070	0.056	39.633	-0.107	-0.107	0.000	0.000	0.000	0.000
224	A	223	TRP	0	0.022	-0.011	35.542	-0.247	-0.247	0.000	0.000	0.000	0.000
225	A	224	CYS	0	-0.051	-0.014	41.140	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	225	ASP	-1	-0.806	-0.882	42.646	-6.884	-6.884	0.000	0.000	0.000	0.000
227	A	226	TYR	0	-0.020	0.002	33.319	-0.149	-0.149	0.000	0.000	0.000	0.000
228	A	227	ALA	0	-0.021	-0.017	39.425	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	228	ARG	1	0.854	0.903	41.405	6.622	6.622	0.000	0.000	0.000	0.000
230	A	229	TYR	0	0.028	0.014	35.893	0.046	0.046	0.000	0.000	0.000	0.000
231	A	230	VAL	0	-0.029	-0.009	36.733	-0.109	-0.109	0.000	0.000	0.000	0.000
232	A	231	PHE	0	0.011	-0.021	39.225	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.925	-0.946	41.963	-7.240	-7.240	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.017	0.003	36.131	0.012	0.012	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.021	0.010	39.101	-0.071	-0.071	0.000	0.000	0.000	0.000
236	A	235	ARG	1	0.848	0.918	40.012	6.655	6.655	0.000	0.000	0.000	0.000
237	A	236	ALA	0	-0.022	-0.003	40.800	0.073	0.073	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.815	0.906	35.350	8.337	8.337	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.008	0.004	39.817	-0.091	-0.091	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.035	-0.013	40.488	0.040	0.040	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.948	-0.972	42.501	-6.269	-6.269	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.067	-0.038	42.283	-0.105	-0.105	0.000	0.000	0.000	0.000
243	A	242	ALA	0	0.068	0.041	46.428	0.127	0.127	0.000	0.000	0.000	0.000
244	A	243	VAL	0	-0.054	-0.011	46.169	0.128	0.128	0.000	0.000	0.000	0.000
245	A	244	GLN	0	-0.035	-0.015	49.255	0.040	0.040	0.000	0.000	0.000	0.000
246	A	245	GLU	-1	-0.836	-0.899	52.079	-5.668	-5.668	0.000	0.000	0.000	0.000
247	A	246	VAL	0	0.005	-0.008	46.547	-0.095	-0.095	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.850	0.924	49.909	5.780	5.780	0.000	0.000	0.000	0.000
249	A	248	GLY	0	0.039	0.009	48.902	-0.141	-0.141	0.000	0.000	0.000	0.000
250	A	249	ILE	0	-0.046	-0.023	48.224	0.158	0.158	0.000	0.000	0.000	0.000
251	A	250	PRO	0	0.084	0.053	48.511	-0.150	-0.150	0.000	0.000	0.000	0.000
252	A	251	THR	0	0.020	-0.035	45.411	-0.044	-0.044	0.000	0.000	0.000	0.000
253	A	252	THR	0	-0.091	-0.049	47.902	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	253	ALA	0	-0.018	-0.006	51.124	0.105	0.105	0.000	0.000	0.000	0.000
255	A	254	TYR	0	-0.050	-0.020	44.109	0.034	0.034	0.000	0.000	0.000	0.000
256	A	255	PRO	0	-0.001	0.010	46.966	-0.148	-0.148	0.000	0.000	0.000	0.000
257	A	256	THR	0	-0.022	-0.017	43.061	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	PRO	0	-0.044	-0.026	43.278	0.043	0.043	0.000	0.000	0.000	0.000
259	A	258	ALA	0	0.036	0.038	40.271	0.033	0.033	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.970	0.984	42.241	6.727	6.727	0.000	0.000	0.000	0.000
261	A	260	ARG	1	0.836	0.903	38.804	7.702	7.702	0.000	0.000	0.000	0.000
262	A	261	PRO	0	0.012	0.023	38.231	0.208	0.208	0.000	0.000	0.000	0.000
263	A	262	LEU	0	0.001	0.001	41.489	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	263	ASN	0	-0.026	-0.016	40.522	-0.154	-0.154	0.000	0.000	0.000	0.000
265	A	264	SER	0	-0.014	-0.036	35.857	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.782	0.892	35.313	7.175	7.175	0.000	0.000	0.000	0.000
267	A	266	LEU	0	-0.009	0.004	30.820	0.080	0.080	0.000	0.000	0.000	0.000
268	A	267	SER	0	-0.027	-0.024	32.935	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	268	ASN	0	-0.013	-0.021	28.215	0.047	0.047	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.830	-0.905	28.373	-9.770	-9.770	0.000	0.000	0.000	0.000
271	A	270	LYS	1	0.884	0.958	26.593	10.811	10.811	0.000	0.000	0.000	0.000
272	A	271	PHE	0	0.049	0.013	19.915	-0.307	-0.307	0.000	0.000	0.000	0.000
273	A	272	GLN	0	-0.029	-0.018	24.161	-0.531	-0.531	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.081	-0.059	25.679	-0.236	-0.236	0.000	0.000	0.000	0.000
275	A	274	ALA	0	-0.027	0.000	23.563	-0.061	-0.061	0.000	0.000	0.000	0.000
276	A	275	PHE	0	-0.009	-0.016	18.729	-0.546	-0.546	0.000	0.000	0.000	0.000
277	A	276	GLY	0	0.000	0.020	20.886	-0.392	-0.392	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.045	-0.017	20.681	-0.067	-0.067	0.000	0.000	0.000	0.000
279	A	278	THR	0	-0.019	-0.012	23.588	0.552	0.552	0.000	0.000	0.000	0.000
280	A	279	LEU	0	0.007	0.004	23.940	-0.405	-0.405	0.000	0.000	0.000	0.000
281	A	280	PRO	0	-0.004	0.009	26.469	0.441	0.441	0.000	0.000	0.000	0.000
282	A	281	ASP	-1	-0.797	-0.891	29.650	-8.555	-8.555	0.000	0.000	0.000	0.000
283	A	282	TRP	0	0.002	-0.011	31.497	-0.208	-0.208	0.000	0.000	0.000	0.000
284	A	283	ARG	1	0.886	0.941	32.387	7.835	7.835	0.000	0.000	0.000	0.000
285	A	284	GLN	0	0.004	-0.002	30.371	-0.234	-0.234	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.039	0.022	28.821	-0.125	-0.125	0.000	0.000	0.000	0.000
287	A	286	VAL	0	0.001	0.000	29.519	-0.061	-0.061	0.000	0.000	0.000	0.000
288	A	287	ALA	0	0.008	0.002	32.594	0.078	0.078	0.000	0.000	0.000	0.000
289	A	288	ARG	1	0.815	0.905	23.846	11.908	11.908	0.000	0.000	0.000	0.000
290	A	289	VAL	0	0.019	0.006	27.809	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	290	VAL	0	-0.024	-0.020	30.160	0.058	0.058	0.000	0.000	0.000	0.000
292	A	291	THR	0	-0.059	-0.038	31.822	0.275	0.275	0.000	0.000	0.000	0.000
293	A	292	GLU	-1	-0.807	-0.878	25.957	-11.582	-11.582	0.000	0.000	0.000	0.000
294	A	293	VAL	0	-0.076	-0.044	30.294	0.024	0.024	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.047	-0.006	32.187	0.215	0.215	0.000	0.000	0.000	0.000
296	A	295	GLY	0	-0.040	-0.011	32.130	0.233	0.233	0.000	0.000	0.000	0.000
297	A	296	LYS	0	-0.053	-0.021	31.864	-0.945	-0.945	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)