FMO DATABASE

FMODB ID: LRMZ9

Calculation Name: 6OK4-C-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | phosphate ion | di(hydroxyethyl)ether | 1,2-ethanediol | chloride ion

Ligand 3-letter code: NAD | PO4 | PEG | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6OK4

Chain ID: C

ChEMBL ID:

UniProt ID: P0CE13

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	334
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4987673.917632
FMO2-HF: Nuclear repulsion	4859555.743858
FMO2-HF: Total energy	-128118.173774
FMO2-MP2: Total energy	-128489.98099

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:HIS)

Summations of interaction energy for fragment #1(A:-1: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.
-430.801	-420.606	17.22	-12.861	-14.557	-0.161

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.696 / q_NPA : 1.838

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	1	MET	0	0.041	0.043	2.198	-23.200	-21.130	3.660	-2.448	-3.283	-0.024
4	A	2	ARG	1	0.745	0.872	2.353	99.373	100.687	1.237	-0.636	-1.916	-0.002
5	A	3	ILE	0	0.035	0.010	4.602	1.773	1.839	-0.001	-0.003	-0.062	0.000
90	A	88	ASP	-1	-0.776	-0.867	1.799	-156.416	-155.055	8.681	-5.568	-4.474	-0.081
91	A	89	VAL	0	-0.010	0.003	3.617	-16.674	-16.134	0.002	-0.217	-0.325	-0.001
92	A	90	ASP	-1	-0.785	-0.888	2.338	-156.445	-152.109	3.616	-3.879	-4.074	-0.053
93	A	91	VAL	0	0.009	-0.008	5.043	6.836	6.869	-0.001	-0.005	-0.027	0.000
116	A	114	LYS	1	0.769	0.860	3.056	109.323	109.732	0.027	-0.089	-0.347	0.000
332	A	330	GLN	0	-0.046	-0.038	4.987	-12.028	-11.962	-0.001	-0.016	-0.049	0.000
6	A	4	VAL	0	-0.012	0.006	7.912	1.465	1.465	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.035	-0.001	11.067	0.857	0.857	0.000	0.000	0.000	0.000
8	A	6	ASN	0	-0.003	-0.013	14.674	1.148	1.148	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.068	0.027	17.099	0.766	0.766	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.002	0.001	18.167	-0.503	-0.503	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.035	0.017	21.078	1.155	1.155	0.000	0.000	0.000	0.000
12	A	10	ARG	1	0.677	0.774	23.270	20.843	20.843	0.000	0.000	0.000	0.000
13	A	11	ILE	0	0.076	0.040	20.124	-0.351	-0.351	0.000	0.000	0.000	0.000
14	A	12	GLY	0	0.079	0.039	18.748	-0.961	-0.961	0.000	0.000	0.000	0.000
15	A	13	ARG	1	0.829	0.898	18.702	22.204	22.204	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.005	-0.002	20.919	-0.449	-0.449	0.000	0.000	0.000	0.000
17	A	15	VAL	0	0.042	0.026	15.477	-0.390	-0.390	0.000	0.000	0.000	0.000
18	A	16	LEU	0	0.001	0.010	15.400	-1.473	-1.473	0.000	0.000	0.000	0.000
19	A	17	ARG	1	0.801	0.900	17.284	23.228	23.228	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.021	-0.042	18.824	0.600	0.600	0.000	0.000	0.000	0.000
21	A	19	ILE	0	0.006	0.004	12.451	-0.619	-0.619	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.053	-0.035	15.568	-0.732	-0.732	0.000	0.000	0.000	0.000
23	A	21	LYS	1	0.810	0.905	17.456	25.571	25.571	0.000	0.000	0.000	0.000
24	A	22	ARG	1	0.790	0.869	15.218	36.125	36.125	0.000	0.000	0.000	0.000
25	A	23	ASN	0	-0.071	-0.033	16.563	-0.562	-0.562	0.000	0.000	0.000	0.000
26	A	24	SER	0	-0.016	-0.018	12.001	-3.075	-3.075	0.000	0.000	0.000	0.000
27	A	25	PRO	0	-0.022	-0.014	8.482	-1.214	-1.214	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.009	0.009	7.795	-6.699	-6.699	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.893	-0.932	6.947	-68.475	-68.475	0.000	0.000	0.000	0.000
30	A	28	VAL	0	0.001	-0.001	8.028	-2.866	-2.866	0.000	0.000	0.000	0.000
31	A	29	VAL	0	-0.006	0.006	6.590	2.369	2.369	0.000	0.000	0.000	0.000
32	A	30	ALA	0	0.003	-0.013	9.885	3.381	3.381	0.000	0.000	0.000	0.000
33	A	31	ILE	0	-0.017	0.004	12.893	-0.777	-0.777	0.000	0.000	0.000	0.000
34	A	32	ASN	0	-0.007	-0.019	16.020	1.263	1.263	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.803	-0.894	18.201	-24.421	-24.421	0.000	0.000	0.000	0.000
36	A	34	LEU	0	-0.030	-0.025	21.890	0.177	0.177	0.000	0.000	0.000	0.000
37	A	35	VAL	0	-0.043	-0.012	25.146	0.847	0.847	0.000	0.000	0.000	0.000
38	A	36	ALA	0	0.035	0.020	24.506	-0.969	-0.969	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.063	0.009	22.842	0.031	0.031	0.000	0.000	0.000	0.000
40	A	38	ASP	-1	-0.850	-0.902	23.500	-21.663	-21.663	0.000	0.000	0.000	0.000
41	A	39	LEU	0	0.005	0.001	26.580	0.126	0.126	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.038	-0.015	21.356	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	41	THR	0	-0.008	-0.027	23.347	-0.754	-0.754	0.000	0.000	0.000	0.000
44	A	42	TYR	0	-0.023	-0.011	24.420	0.055	0.055	0.000	0.000	0.000	0.000
45	A	43	LEU	0	0.006	-0.011	26.204	0.203	0.203	0.000	0.000	0.000	0.000
46	A	44	PHE	0	-0.009	0.013	20.633	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	45	LYS	1	0.791	0.901	24.552	22.553	22.553	0.000	0.000	0.000	0.000
48	A	46	TYR	0	-0.029	-0.019	26.896	0.451	0.451	0.000	0.000	0.000	0.000
49	A	47	ASP	-1	-0.751	-0.852	27.973	-21.539	-21.539	0.000	0.000	0.000	0.000
50	A	48	SER	0	-0.028	-0.028	30.141	0.109	0.109	0.000	0.000	0.000	0.000
51	A	49	THR	0	-0.027	0.008	31.115	0.698	0.698	0.000	0.000	0.000	0.000
52	A	50	HIS	1	0.816	0.887	28.209	21.315	21.315	0.000	0.000	0.000	0.000
53	A	51	GLY	0	0.069	0.055	29.424	-0.424	-0.424	0.000	0.000	0.000	0.000
54	A	52	SER	0	-0.024	-0.018	29.383	-0.669	-0.669	0.000	0.000	0.000	0.000
55	A	53	PHE	0	0.003	-0.003	21.207	-0.232	-0.232	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.028	0.019	23.215	0.163	0.163	0.000	0.000	0.000	0.000
57	A	55	PRO	0	0.047	0.026	25.293	0.031	0.031	0.000	0.000	0.000	0.000
58	A	56	GLN	0	0.051	0.002	26.302	0.179	0.179	0.000	0.000	0.000	0.000
59	A	57	ALA	0	-0.036	0.006	23.138	-0.517	-0.517	0.000	0.000	0.000	0.000
60	A	58	THR	0	0.001	0.002	23.570	1.142	1.142	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.009	0.010	22.704	-1.146	-1.146	0.000	0.000	0.000	0.000
62	A	60	SER	0	0.031	0.014	23.078	1.403	1.403	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.884	-0.931	22.251	-25.810	-25.810	0.000	0.000	0.000	0.000
64	A	62	GLY	0	-0.015	-0.006	21.607	-0.916	-0.916	0.000	0.000	0.000	0.000
65	A	63	CYS	0	-0.040	-0.023	17.845	-1.623	-1.623	0.000	0.000	0.000	0.000
66	A	64	LEU	0	0.024	0.018	18.267	1.674	1.674	0.000	0.000	0.000	0.000
67	A	65	VAL	0	-0.014	-0.005	18.312	-2.038	-2.038	0.000	0.000	0.000	0.000
68	A	66	MET	0	-0.011	-0.021	17.470	1.912	1.912	0.000	0.000	0.000	0.000
69	A	67	GLY	0	0.028	0.022	19.606	-1.191	-1.191	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.807	-0.912	16.780	-31.057	-31.057	0.000	0.000	0.000	0.000
71	A	69	ARG	1	0.846	0.945	11.614	43.155	43.155	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.847	0.906	15.003	33.922	33.922	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.002	0.017	13.384	-1.750	-1.750	0.000	0.000	0.000	0.000
74	A	72	ARG	1	0.895	0.935	13.865	33.357	33.357	0.000	0.000	0.000	0.000
75	A	73	PHE	0	0.029	0.011	15.633	-0.511	-0.511	0.000	0.000	0.000	0.000
76	A	74	LEU	0	-0.042	-0.017	14.739	0.164	0.164	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.052	0.022	19.029	0.451	0.451	0.000	0.000	0.000	0.000
78	A	76	GLU	-1	-0.814	-0.891	19.933	-22.762	-22.762	0.000	0.000	0.000	0.000
79	A	77	LYS	1	0.866	0.913	21.229	22.316	22.316	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.858	-0.925	22.544	-24.893	-24.893	0.000	0.000	0.000	0.000
81	A	79	VAL	0	0.000	0.017	18.083	0.107	0.107	0.000	0.000	0.000	0.000
82	A	80	GLN	0	0.023	0.010	18.296	-1.522	-1.522	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.828	0.905	18.883	23.480	23.480	0.000	0.000	0.000	0.000
84	A	82	LEU	0	-0.039	-0.006	15.266	-0.312	-0.312	0.000	0.000	0.000	0.000
85	A	83	PRO	0	0.031	0.017	13.639	-0.880	-0.880	0.000	0.000	0.000	0.000
86	A	84	TRP	0	-0.029	-0.051	10.251	-3.384	-3.384	0.000	0.000	0.000	0.000
87	A	85	LYS	1	0.990	0.997	8.830	33.896	33.896	0.000	0.000	0.000	0.000
88	A	86	ASP	-1	-0.998	-0.977	8.816	-46.116	-46.116	0.000	0.000	0.000	0.000
89	A	87	LEU	0	0.005	-0.007	8.421	-3.696	-3.696	0.000	0.000	0.000	0.000
94	A	92	VAL	0	0.004	0.001	8.589	-0.347	-0.347	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.013	0.007	11.585	1.615	1.615	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.726	-0.820	14.120	-28.087	-28.087	0.000	0.000	0.000	0.000
97	A	95	SER	0	-0.003	-0.012	17.294	0.487	0.487	0.000	0.000	0.000	0.000
98	A	96	THR	0	-0.045	-0.044	20.141	1.560	1.560	0.000	0.000	0.000	0.000
99	A	97	GLY	0	-0.030	-0.010	22.568	1.109	1.109	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.075	-0.041	23.861	1.027	1.027	0.000	0.000	0.000	0.000
101	A	99	PHE	0	0.001	0.007	20.554	0.616	0.616	0.000	0.000	0.000	0.000
102	A	100	VAL	0	0.007	-0.002	21.537	-0.802	-0.802	0.000	0.000	0.000	0.000
103	A	101	ASN	0	-0.030	-0.018	23.993	0.394	0.394	0.000	0.000	0.000	0.000
104	A	102	ARG	1	0.911	0.943	20.149	26.906	26.906	0.000	0.000	0.000	0.000
105	A	103	ASP	-1	-0.890	-0.945	21.504	-23.810	-23.810	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.849	-0.926	22.221	-23.401	-23.401	0.000	0.000	0.000	0.000
107	A	105	ALA	0	-0.009	-0.011	18.388	-0.793	-0.793	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.011	0.000	17.392	-1.810	-1.810	0.000	0.000	0.000	0.000
109	A	107	LYS	1	0.880	0.948	17.480	22.468	22.468	0.000	0.000	0.000	0.000
110	A	108	HIS	0	-0.007	-0.004	13.859	-1.642	-1.642	0.000	0.000	0.000	0.000
111	A	109	LEU	0	-0.008	-0.006	12.592	-2.391	-2.391	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.916	-0.942	14.127	-30.779	-30.779	0.000	0.000	0.000	0.000
113	A	111	SER	0	-0.063	-0.040	14.959	0.089	0.089	0.000	0.000	0.000	0.000
114	A	112	GLY	0	-0.045	-0.028	11.840	-1.539	-1.539	0.000	0.000	0.000	0.000
115	A	113	ALA	0	-0.049	-0.021	8.909	-4.723	-4.723	0.000	0.000	0.000	0.000
117	A	115	ARG	1	0.850	0.917	8.892	51.908	51.908	0.000	0.000	0.000	0.000
118	A	116	VAL	0	-0.048	-0.009	10.921	-0.830	-0.830	0.000	0.000	0.000	0.000
119	A	117	LEU	0	0.029	0.017	13.527	1.005	1.005	0.000	0.000	0.000	0.000
120	A	118	ILE	0	-0.017	-0.010	15.195	0.553	0.553	0.000	0.000	0.000	0.000
121	A	119	THR	0	-0.067	-0.063	18.052	0.882	0.882	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.019	-0.001	20.408	1.322	1.322	0.000	0.000	0.000	0.000
123	A	121	PRO	0	-0.049	-0.016	23.129	-0.566	-0.566	0.000	0.000	0.000	0.000
124	A	122	ALA	0	0.034	0.037	22.701	0.350	0.350	0.000	0.000	0.000	0.000
125	A	123	LYS	1	0.901	0.952	24.814	20.925	20.925	0.000	0.000	0.000	0.000
126	A	124	GLY	0	0.016	0.004	25.766	-0.448	-0.448	0.000	0.000	0.000	0.000
127	A	125	ASP	-1	-0.857	-0.929	23.225	-25.609	-25.609	0.000	0.000	0.000	0.000
128	A	126	VAL	0	0.004	-0.004	20.169	-0.879	-0.879	0.000	0.000	0.000	0.000
129	A	127	PRO	0	0.035	0.051	19.655	0.974	0.974	0.000	0.000	0.000	0.000
130	A	128	THR	0	-0.047	-0.029	20.487	-0.875	-0.875	0.000	0.000	0.000	0.000
131	A	129	PHE	0	-0.027	-0.010	18.364	0.508	0.508	0.000	0.000	0.000	0.000
132	A	130	VAL	0	0.000	-0.003	21.827	0.168	0.168	0.000	0.000	0.000	0.000
133	A	131	MET	0	0.008	0.012	17.518	0.057	0.057	0.000	0.000	0.000	0.000
134	A	132	GLY	0	0.023	0.007	21.855	0.965	0.965	0.000	0.000	0.000	0.000
135	A	133	VAL	0	-0.072	-0.034	24.577	0.938	0.938	0.000	0.000	0.000	0.000
136	A	134	ASN	0	0.013	-0.018	23.956	0.221	0.221	0.000	0.000	0.000	0.000
137	A	135	HIS	0	0.064	0.036	18.205	0.651	0.651	0.000	0.000	0.000	0.000
138	A	136	GLN	0	-0.018	-0.013	19.077	-1.028	-1.028	0.000	0.000	0.000	0.000
139	A	137	GLN	0	-0.026	-0.011	20.583	0.176	0.176	0.000	0.000	0.000	0.000
140	A	138	PHE	0	-0.057	-0.010	12.375	0.350	0.350	0.000	0.000	0.000	0.000
141	A	139	ASP	-1	-0.819	-0.900	17.417	-33.963	-33.963	0.000	0.000	0.000	0.000
142	A	140	PRO	0	0.044	0.023	12.218	-0.961	-0.961	0.000	0.000	0.000	0.000
143	A	141	ALA	0	-0.037	-0.010	13.280	-2.885	-2.885	0.000	0.000	0.000	0.000
144	A	142	ASP	-1	-0.837	-0.930	15.992	-31.263	-31.263	0.000	0.000	0.000	0.000
145	A	143	VAL	0	-0.026	-0.015	13.660	-2.061	-2.061	0.000	0.000	0.000	0.000
146	A	144	ILE	0	-0.043	-0.027	14.139	-1.105	-1.105	0.000	0.000	0.000	0.000
147	A	145	ILE	0	0.024	0.028	14.105	1.519	1.519	0.000	0.000	0.000	0.000
148	A	146	SER	0	-0.020	-0.022	17.759	0.202	0.202	0.000	0.000	0.000	0.000
149	A	147	ASN	0	0.063	0.034	18.933	-0.521	-0.521	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.057	0.024	20.811	1.179	1.179	0.000	0.000	0.000	0.000
151	A	149	SER	0	-0.018	0.006	24.182	-0.297	-0.297	0.000	0.000	0.000	0.000
152	A	150	CYS	-1	-0.715	-0.728	26.566	-20.727	-20.727	0.000	0.000	0.000	0.000
153	A	151	THR	0	0.003	-0.063	27.604	0.353	0.353	0.000	0.000	0.000	0.000
154	A	152	THR	0	-0.070	-0.041	27.406	0.636	0.636	0.000	0.000	0.000	0.000
155	A	153	ASN	0	-0.003	-0.018	23.643	-0.407	-0.407	0.000	0.000	0.000	0.000
156	A	154	CYS	0	-0.020	0.017	27.079	0.142	0.142	0.000	0.000	0.000	0.000
157	A	155	LEU	0	0.003	0.004	30.484	0.347	0.347	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.010	0.005	28.444	0.384	0.384	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.024	-0.001	27.653	0.240	0.240	0.000	0.000	0.000	0.000
160	A	158	LEU	0	0.036	0.024	30.291	0.341	0.341	0.000	0.000	0.000	0.000
161	A	159	ALA	0	-0.001	-0.012	33.467	0.449	0.449	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.889	0.928	28.790	20.956	20.956	0.000	0.000	0.000	0.000
163	A	161	VAL	0	0.005	0.012	32.692	0.266	0.266	0.000	0.000	0.000	0.000
164	A	162	LEU	0	0.013	0.002	34.953	0.493	0.493	0.000	0.000	0.000	0.000
165	A	163	LEU	0	-0.026	-0.015	34.150	0.486	0.486	0.000	0.000	0.000	0.000
166	A	164	ASP	-1	-0.833	-0.909	33.086	-18.759	-18.759	0.000	0.000	0.000	0.000
167	A	165	ASN	0	-0.090	-0.043	36.648	0.369	0.369	0.000	0.000	0.000	0.000
168	A	166	PHE	0	0.014	0.010	39.738	0.419	0.419	0.000	0.000	0.000	0.000
169	A	167	GLY	0	0.055	0.049	40.432	0.417	0.417	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.017	-0.015	37.996	0.131	0.131	0.000	0.000	0.000	0.000
171	A	169	GLU	-1	-0.876	-0.888	41.843	-14.298	-14.298	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.882	-0.958	43.531	-13.512	-13.512	0.000	0.000	0.000	0.000
173	A	171	GLY	0	0.028	0.008	40.648	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.054	-0.033	41.374	-0.107	-0.107	0.000	0.000	0.000	0.000
175	A	173	MET	0	-0.029	0.002	35.157	0.055	0.055	0.000	0.000	0.000	0.000
176	A	174	THR	0	-0.024	-0.019	39.825	0.227	0.227	0.000	0.000	0.000	0.000
177	A	175	THR	0	-0.011	-0.015	35.006	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	176	VAL	0	0.004	0.009	37.879	0.273	0.273	0.000	0.000	0.000	0.000
179	A	177	HIS	1	0.787	0.822	31.227	18.418	18.418	0.000	0.000	0.000	0.000
180	A	178	ALA	0	0.055	0.045	33.851	0.427	0.427	0.000	0.000	0.000	0.000
181	A	179	ALA	0	0.011	0.017	35.388	-0.180	-0.180	0.000	0.000	0.000	0.000
182	A	180	THR	0	0.018	0.004	31.192	-0.471	-0.471	0.000	0.000	0.000	0.000
183	A	181	ALA	0	0.001	-0.010	29.966	0.417	0.417	0.000	0.000	0.000	0.000
184	A	182	THR	0	-0.033	-0.008	30.632	-0.098	-0.098	0.000	0.000	0.000	0.000
185	A	183	GLN	0	0.003	0.010	33.159	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	184	SER	0	0.022	0.028	36.708	-0.238	-0.238	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.001	-0.004	38.874	0.105	0.105	0.000	0.000	0.000	0.000
188	A	186	VAL	0	0.005	0.006	41.125	0.259	0.259	0.000	0.000	0.000	0.000
189	A	187	ASP	-1	-0.805	-0.892	43.364	-13.355	-13.355	0.000	0.000	0.000	0.000
190	A	188	GLY	0	0.022	0.016	42.960	0.168	0.168	0.000	0.000	0.000	0.000
191	A	189	PRO	0	-0.033	-0.011	41.644	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	190	SER	0	0.009	-0.010	38.586	-0.547	-0.547	0.000	0.000	0.000	0.000
193	A	191	ARG	1	0.960	0.964	37.960	15.683	15.683	0.000	0.000	0.000	0.000
194	A	192	LYS	1	0.943	0.965	32.007	18.530	18.530	0.000	0.000	0.000	0.000
195	A	193	ASP	-1	-0.814	-0.912	38.013	-15.481	-15.481	0.000	0.000	0.000	0.000
196	A	194	TRP	0	-0.003	0.012	39.814	0.055	0.055	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.925	0.979	42.382	13.790	13.790	0.000	0.000	0.000	0.000
198	A	196	GLY	0	0.059	0.030	38.844	0.085	0.085	0.000	0.000	0.000	0.000
199	A	197	GLY	0	-0.010	-0.014	39.469	-0.252	-0.252	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.824	0.897	41.337	13.163	13.163	0.000	0.000	0.000	0.000
201	A	199	GLY	0	0.035	0.019	42.258	-0.331	-0.331	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.007	-0.012	39.279	0.190	0.190	0.000	0.000	0.000	0.000
203	A	201	PHE	0	-0.007	-0.014	37.874	-0.073	-0.073	0.000	0.000	0.000	0.000
204	A	202	GLN	0	-0.027	-0.013	43.326	0.075	0.075	0.000	0.000	0.000	0.000
205	A	203	ASN	0	-0.050	-0.022	45.022	0.529	0.529	0.000	0.000	0.000	0.000
206	A	204	ILE	0	0.046	0.032	44.577	-0.292	-0.292	0.000	0.000	0.000	0.000
207	A	205	ILE	0	-0.036	-0.017	41.326	0.255	0.255	0.000	0.000	0.000	0.000
208	A	206	PRO	0	-0.031	-0.012	41.942	-0.333	-0.333	0.000	0.000	0.000	0.000
209	A	207	ALA	0	0.008	-0.002	38.312	0.008	0.008	0.000	0.000	0.000	0.000
210	A	208	SER	0	0.006	0.005	37.751	-0.027	-0.027	0.000	0.000	0.000	0.000
211	A	209	THR	0	0.055	0.023	34.460	-0.554	-0.554	0.000	0.000	0.000	0.000
212	A	210	GLY	0	0.006	-0.001	32.670	0.391	0.391	0.000	0.000	0.000	0.000
213	A	211	ALA	0	0.017	0.016	31.311	-0.078	-0.078	0.000	0.000	0.000	0.000
214	A	212	ALA	0	0.051	0.025	32.310	-0.311	-0.311	0.000	0.000	0.000	0.000
215	A	213	LYS	1	0.900	0.943	34.281	16.850	16.850	0.000	0.000	0.000	0.000
216	A	214	ALA	0	0.032	0.022	28.571	-0.156	-0.156	0.000	0.000	0.000	0.000
217	A	215	VAL	0	0.023	0.006	29.716	-0.542	-0.542	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.005	0.009	31.581	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	217	LEU	0	-0.070	-0.039	28.952	0.213	0.213	0.000	0.000	0.000	0.000
220	A	218	CYS	0	-0.043	-0.013	26.634	-0.204	-0.204	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.043	0.025	28.295	-0.286	-0.286	0.000	0.000	0.000	0.000
222	A	220	PRO	0	0.000	0.006	30.475	0.685	0.685	0.000	0.000	0.000	0.000
223	A	221	GLU	-1	-0.876	-0.942	33.520	-18.251	-18.251	0.000	0.000	0.000	0.000
224	A	222	LEU	0	-0.012	-0.013	34.734	0.619	0.619	0.000	0.000	0.000	0.000
225	A	223	LYS	1	0.947	0.978	35.239	17.501	17.501	0.000	0.000	0.000	0.000
226	A	224	GLY	0	-0.075	-0.038	36.830	0.368	0.368	0.000	0.000	0.000	0.000
227	A	225	LYS	1	0.854	0.932	39.314	15.353	15.353	0.000	0.000	0.000	0.000
228	A	226	LEU	0	-0.001	0.017	35.376	0.185	0.185	0.000	0.000	0.000	0.000
229	A	227	THR	0	-0.052	-0.035	39.022	-0.222	-0.222	0.000	0.000	0.000	0.000
230	A	228	GLY	0	0.028	0.000	39.113	-0.137	-0.137	0.000	0.000	0.000	0.000
231	A	229	MET	0	-0.091	-0.038	39.885	0.024	0.024	0.000	0.000	0.000	0.000
232	A	230	ALA	0	0.013	-0.002	37.191	-0.356	-0.356	0.000	0.000	0.000	0.000
233	A	231	PHE	0	0.027	0.009	39.260	0.452	0.452	0.000	0.000	0.000	0.000
234	A	232	ARG	1	0.835	0.926	32.963	17.284	17.284	0.000	0.000	0.000	0.000
235	A	233	VAL	0	0.048	0.016	39.708	0.526	0.526	0.000	0.000	0.000	0.000
236	A	234	PRO	0	0.019	0.023	40.116	-0.409	-0.409	0.000	0.000	0.000	0.000
237	A	235	VAL	0	-0.001	0.005	37.310	0.145	0.145	0.000	0.000	0.000	0.000
238	A	236	ALA	0	-0.008	-0.021	35.459	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	237	ASP	-1	-0.820	-0.924	30.758	-20.622	-20.622	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.038	-0.008	32.525	0.506	0.506	0.000	0.000	0.000	0.000
241	A	239	SER	0	-0.038	-0.027	33.164	0.630	0.630	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.011	0.007	34.978	-0.250	-0.250	0.000	0.000	0.000	0.000
243	A	241	VAL	0	-0.053	-0.032	34.313	0.168	0.168	0.000	0.000	0.000	0.000
244	A	242	ASP	-1	-0.774	-0.860	37.207	-14.185	-14.185	0.000	0.000	0.000	0.000
245	A	243	LEU	0	0.029	-0.006	37.327	-0.154	-0.154	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.008	0.001	40.429	0.344	0.344	0.000	0.000	0.000	0.000
247	A	245	VAL	0	-0.013	-0.013	40.866	-0.171	-0.171	0.000	0.000	0.000	0.000
248	A	246	LYS	1	0.932	0.983	43.682	12.874	12.874	0.000	0.000	0.000	0.000
249	A	247	LEU	0	0.033	0.020	42.057	-0.271	-0.271	0.000	0.000	0.000	0.000
250	A	248	SER	0	-0.045	-0.051	43.882	0.292	0.292	0.000	0.000	0.000	0.000
251	A	249	SER	0	-0.080	-0.046	44.993	0.368	0.368	0.000	0.000	0.000	0.000
252	A	250	ALA	0	-0.021	-0.012	47.413	-0.055	-0.055	0.000	0.000	0.000	0.000
253	A	251	THR	0	-0.019	-0.010	45.147	-0.036	-0.036	0.000	0.000	0.000	0.000
254	A	252	THR	0	0.014	-0.005	47.674	0.186	0.186	0.000	0.000	0.000	0.000
255	A	253	TYR	0	0.016	-0.018	44.643	-0.270	-0.270	0.000	0.000	0.000	0.000
256	A	254	GLU	-1	-0.833	-0.917	45.034	-14.418	-14.418	0.000	0.000	0.000	0.000
257	A	255	ALA	0	-0.009	0.006	44.374	-0.318	-0.318	0.000	0.000	0.000	0.000
258	A	256	ILE	0	-0.030	-0.015	40.914	-0.425	-0.425	0.000	0.000	0.000	0.000
259	A	257	CYS	0	-0.021	-0.009	40.343	-0.468	-0.468	0.000	0.000	0.000	0.000
260	A	258	GLU	-1	-0.860	-0.924	39.874	-15.867	-15.867	0.000	0.000	0.000	0.000
261	A	259	ALA	0	0.004	0.004	38.520	-0.454	-0.454	0.000	0.000	0.000	0.000
262	A	260	VAL	0	-0.019	-0.019	34.778	-0.644	-0.644	0.000	0.000	0.000	0.000
263	A	261	LYS	1	0.847	0.936	35.073	14.443	14.443	0.000	0.000	0.000	0.000
264	A	262	HIS	0	0.023	0.009	35.179	-0.465	-0.465	0.000	0.000	0.000	0.000
265	A	263	ALA	0	0.018	0.017	32.361	-0.628	-0.628	0.000	0.000	0.000	0.000
266	A	264	ALA	0	-0.018	-0.004	30.863	-0.799	-0.799	0.000	0.000	0.000	0.000
267	A	265	ASN	0	-0.056	-0.040	30.613	-0.964	-0.964	0.000	0.000	0.000	0.000
268	A	266	THR	0	-0.050	-0.035	29.673	-0.424	-0.424	0.000	0.000	0.000	0.000
269	A	267	SER	0	-0.021	-0.007	28.331	-0.808	-0.808	0.000	0.000	0.000	0.000
270	A	268	MET	0	-0.002	0.013	27.385	-0.985	-0.985	0.000	0.000	0.000	0.000
271	A	269	LYS	1	0.981	1.023	26.284	21.404	21.404	0.000	0.000	0.000	0.000
272	A	270	ASN	0	-0.042	-0.039	22.802	-0.105	-0.105	0.000	0.000	0.000	0.000
273	A	271	ILE	0	-0.026	0.001	22.234	-0.434	-0.434	0.000	0.000	0.000	0.000
274	A	272	MET	0	-0.024	-0.025	26.020	0.402	0.402	0.000	0.000	0.000	0.000
275	A	273	TYR	0	-0.027	-0.013	29.843	-0.418	-0.418	0.000	0.000	0.000	0.000
276	A	274	TYR	0	-0.059	-0.066	32.287	0.083	0.083	0.000	0.000	0.000	0.000
277	A	275	THR	0	-0.017	-0.010	36.091	0.026	0.026	0.000	0.000	0.000	0.000
278	A	276	GLU	-1	-0.789	-0.873	38.908	-14.528	-14.528	0.000	0.000	0.000	0.000
279	A	277	GLU	-1	-0.955	-0.966	40.629	-14.431	-14.431	0.000	0.000	0.000	0.000
280	A	278	ALA	0	-0.042	-0.020	42.886	-0.040	-0.040	0.000	0.000	0.000	0.000
281	A	279	VAL	0	-0.026	-0.007	38.834	0.007	0.007	0.000	0.000	0.000	0.000
282	A	280	VAL	0	-0.018	-0.013	40.752	0.292	0.292	0.000	0.000	0.000	0.000
283	A	281	SER	0	-0.003	-0.007	37.633	-0.295	-0.295	0.000	0.000	0.000	0.000
284	A	282	SER	0	0.016	-0.015	36.382	-0.400	-0.400	0.000	0.000	0.000	0.000
285	A	283	ASP	-1	-0.832	-0.908	36.165	-16.172	-16.172	0.000	0.000	0.000	0.000
286	A	284	PHE	0	-0.009	-0.017	32.672	-0.589	-0.589	0.000	0.000	0.000	0.000
287	A	285	ILE	0	-0.016	-0.001	31.432	-0.841	-0.841	0.000	0.000	0.000	0.000
288	A	286	GLY	0	-0.056	-0.031	28.143	0.026	0.026	0.000	0.000	0.000	0.000
289	A	287	CYS	0	-0.060	-0.009	27.731	-0.796	-0.796	0.000	0.000	0.000	0.000
290	A	288	GLU	-1	-0.737	-0.857	23.063	-26.902	-26.902	0.000	0.000	0.000	0.000
291	A	289	TYR	0	0.003	0.017	24.732	-0.992	-0.992	0.000	0.000	0.000	0.000
292	A	290	SER	0	-0.029	-0.018	25.008	-0.063	-0.063	0.000	0.000	0.000	0.000
293	A	291	SER	0	-0.037	-0.033	27.387	0.626	0.626	0.000	0.000	0.000	0.000
294	A	292	ILE	0	-0.041	-0.008	30.696	-0.184	-0.184	0.000	0.000	0.000	0.000
295	A	293	PHE	0	0.019	0.007	33.558	0.382	0.382	0.000	0.000	0.000	0.000
296	A	294	ASP	-1	-0.789	-0.901	36.660	-15.138	-15.138	0.000	0.000	0.000	0.000
297	A	295	ALA	0	0.038	0.011	39.983	0.238	0.238	0.000	0.000	0.000	0.000
298	A	296	GLN	0	-0.001	0.017	42.751	0.380	0.380	0.000	0.000	0.000	0.000
299	A	297	ALA	0	-0.032	-0.008	42.942	0.314	0.314	0.000	0.000	0.000	0.000
300	A	298	GLY	0	-0.046	-0.009	44.164	0.117	0.117	0.000	0.000	0.000	0.000
301	A	299	VAL	0	0.002	-0.008	44.889	0.321	0.321	0.000	0.000	0.000	0.000
302	A	300	ALA	0	0.006	-0.007	47.351	-0.245	-0.245	0.000	0.000	0.000	0.000
303	A	301	LEU	0	-0.056	-0.017	49.757	0.228	0.228	0.000	0.000	0.000	0.000
304	A	302	ASN	0	-0.037	-0.038	51.582	0.104	0.104	0.000	0.000	0.000	0.000
305	A	303	ASP	-1	-0.833	-0.913	50.952	-12.236	-12.236	0.000	0.000	0.000	0.000
306	A	304	ARG	1	0.885	0.933	48.198	12.621	12.621	0.000	0.000	0.000	0.000
307	A	305	PHE	0	-0.066	-0.023	47.084	-0.237	-0.237	0.000	0.000	0.000	0.000
308	A	306	PHE	0	0.059	0.026	44.922	0.213	0.213	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.803	0.894	44.541	13.700	13.700	0.000	0.000	0.000	0.000
310	A	308	LEU	0	0.012	0.018	40.513	0.077	0.077	0.000	0.000	0.000	0.000
311	A	309	VAL	0	0.034	0.017	39.758	-0.142	-0.142	0.000	0.000	0.000	0.000
312	A	310	ALA	0	0.016	0.013	34.565	-0.170	-0.170	0.000	0.000	0.000	0.000
313	A	311	TRP	0	0.003	-0.008	35.095	-0.195	-0.195	0.000	0.000	0.000	0.000
314	A	312	TYR	0	0.033	-0.025	29.740	-0.316	-0.316	0.000	0.000	0.000	0.000
315	A	313	ASP	-1	-0.688	-0.824	28.453	-21.016	-21.016	0.000	0.000	0.000	0.000
316	A	314	ASN	0	-0.058	-0.036	27.785	-0.270	-0.270	0.000	0.000	0.000	0.000
317	A	315	GLU	-1	-0.806	-0.860	26.072	-21.675	-21.675	0.000	0.000	0.000	0.000
318	A	316	ILE	0	-0.014	-0.008	24.119	-1.226	-1.226	0.000	0.000	0.000	0.000
319	A	317	GLY	0	0.080	0.065	23.412	-1.153	-1.153	0.000	0.000	0.000	0.000
320	A	318	TYR	0	-0.072	-0.046	21.644	-1.264	-1.264	0.000	0.000	0.000	0.000
321	A	319	ALA	0	0.007	-0.010	20.282	-1.253	-1.253	0.000	0.000	0.000	0.000
322	A	320	THR	0	-0.019	-0.027	18.795	-1.953	-1.953	0.000	0.000	0.000	0.000
323	A	321	ARG	1	0.759	0.864	18.556	25.644	25.644	0.000	0.000	0.000	0.000
324	A	322	ILE	0	-0.027	-0.004	15.576	-1.300	-1.300	0.000	0.000	0.000	0.000
325	A	323	VAL	0	-0.019	-0.009	13.833	-2.503	-2.503	0.000	0.000	0.000	0.000
326	A	324	ASP	-1	-0.715	-0.838	13.870	-34.015	-34.015	0.000	0.000	0.000	0.000
327	A	325	LEU	0	0.012	0.008	15.035	-1.177	-1.177	0.000	0.000	0.000	0.000
328	A	326	LEU	0	-0.047	-0.024	10.276	-2.206	-2.206	0.000	0.000	0.000	0.000
329	A	327	GLU	-1	-0.803	-0.885	9.977	-48.056	-48.056	0.000	0.000	0.000	0.000
330	A	328	TYR	0	0.052	0.027	11.018	-2.034	-2.034	0.000	0.000	0.000	0.000
331	A	329	VAL	0	-0.022	-0.012	9.402	-0.824	-0.824	0.000	0.000	0.000	0.000
333	A	331	GLU	-1	-0.997	-1.002	7.489	-49.441	-49.441	0.000	0.000	0.000	0.000
334	A	332	ASN	-1	-0.974	-0.972	9.504	-50.283	-50.283	0.000	0.000	0.000	0.000

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