FMO DATABASE

FMODB ID: 8711Y

Calculation Name: 1F8F-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | sulfate ion | zinc ion | ethanol

Ligand 3-letter code: NAD | SO4 | ZN | EOH

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F8F

Chain ID: A

ChEMBL ID:

UniProt ID: Q59096

Base Structure: X-ray

Registration Date: 2025-10-05

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	368
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5557345.812266
FMO2-HF: Nuclear repulsion	5422129.267705
FMO2-HF: Total energy	-135216.544562
FMO2-MP2: Total energy	-135611.768556

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:4:LEU)

Summations of interaction energy for fragment #1(A:4:LEU)

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.
-129.108	-125.936	15.248	-6.653	-11.768	-0.055

Interaction energy analysis for fragmet #1(A:4:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.812 / q_NPA : 0.912

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	6	ASP	0	0.020	0.000	3.878	-0.701	0.818	-0.007	-0.598	-0.914	-0.001
22	A	25	LYS	1	0.829	0.903	2.069	40.998	38.718	6.326	-0.838	-3.208	0.001
23	A	26	ILE	0	0.000	0.025	3.799	2.851	3.276	0.000	-0.101	-0.324	0.000
24	A	27	ARG	1	0.840	0.871	2.493	6.039	9.595	2.412	-2.909	-3.059	-0.034
25	A	28	GLN	0	-0.007	-0.016	3.099	-11.081	-9.529	0.119	-0.769	-0.902	-0.008
26	A	29	PRO	0	-0.005	0.017	5.043	1.661	1.710	-0.001	-0.003	-0.045	0.000
126	A	129	THR	0	-0.035	-0.008	2.094	-0.812	-3.330	6.380	-0.965	-2.897	-0.010
127	A	130	HIS	0	-0.014	-0.022	3.507	-7.894	-7.025	0.019	-0.470	-0.419	-0.003
4	A	7	ILE	0	-0.034	-0.012	5.455	0.488	0.488	0.000	0.000	0.000	0.000
5	A	8	ILE	0	0.014	0.014	8.652	0.749	0.749	0.000	0.000	0.000	0.000
6	A	9	ALA	0	0.012	-0.001	11.984	-0.173	-0.173	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.011	0.014	13.764	0.481	0.481	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.010	-0.005	14.509	-0.159	-0.159	0.000	0.000	0.000	0.000
9	A	12	THR	0	0.011	0.004	17.333	0.651	0.651	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.012	0.003	19.997	-0.141	-0.141	0.000	0.000	0.000	0.000
11	A	14	CYS	0	0.028	0.004	21.113	0.077	0.077	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.936	0.957	24.348	9.529	9.529	0.000	0.000	0.000	0.000
13	A	16	GLY	0	-0.070	-0.042	27.707	0.205	0.205	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.048	-0.010	24.526	0.206	0.206	0.000	0.000	0.000	0.000
15	A	18	ASP	-1	-0.889	-0.957	25.114	-10.886	-10.886	0.000	0.000	0.000	0.000
16	A	19	PHE	0	-0.064	-0.041	20.906	-0.303	-0.303	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.845	-0.918	18.949	-13.503	-13.503	0.000	0.000	0.000	0.000
18	A	21	LEU	0	-0.049	-0.019	16.810	-0.754	-0.754	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.024	-0.024	13.465	-0.634	-0.634	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.028	-0.027	10.038	-0.742	-0.742	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.055	0.030	8.199	-0.749	-0.749	0.000	0.000	0.000	0.000
27	A	30	GLN	0	-0.012	-0.023	8.849	-1.773	-1.773	0.000	0.000	0.000	0.000
28	A	31	GLY	0	0.046	0.019	11.493	1.022	1.022	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.795	-0.881	15.334	-17.053	-17.053	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.763	-0.841	10.865	-25.705	-25.705	0.000	0.000	0.000	0.000
31	A	34	VAL	0	0.006	-0.013	12.701	-0.186	-0.186	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.028	0.006	6.148	-0.850	-0.850	0.000	0.000	0.000	0.000
33	A	36	VAL	0	0.025	0.000	10.161	0.973	0.973	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.983	0.997	12.062	18.517	18.517	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.033	-0.012	13.174	1.446	1.446	0.000	0.000	0.000	0.000
36	A	39	VAL	0	-0.018	-0.014	15.888	-0.168	-0.168	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.006	-0.004	19.161	0.459	0.459	0.000	0.000	0.000	0.000
38	A	41	THR	0	-0.027	-0.022	18.583	-0.280	-0.280	0.000	0.000	0.000	0.000
39	A	42	GLY	0	-0.007	0.011	21.728	0.414	0.414	0.000	0.000	0.000	0.000
40	A	43	MET	0	0.008	0.016	23.963	-0.228	-0.228	0.000	0.000	0.000	0.000
41	A	44	CYS	-1	-0.878	-0.844	26.145	-10.240	-10.240	0.000	0.000	0.000	0.000
42	A	45	HIS	0	0.076	0.029	27.883	-0.296	-0.296	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.017	-0.066	26.576	0.129	0.129	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.765	-0.897	23.105	-12.950	-12.950	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.018	-0.009	25.440	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	49	ILE	0	-0.015	-0.003	28.258	0.129	0.129	0.000	0.000	0.000	0.000
47	A	50	VAL	0	0.031	0.026	23.479	0.174	0.174	0.000	0.000	0.000	0.000
48	A	51	ARG	1	0.939	0.976	25.411	10.424	10.424	0.000	0.000	0.000	0.000
49	A	52	ASP	-1	-0.901	-0.939	26.361	-9.540	-9.540	0.000	0.000	0.000	0.000
50	A	53	GLN	0	-0.120	-0.069	25.301	0.501	0.501	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.908	0.953	29.308	9.052	9.052	0.000	0.000	0.000	0.000
52	A	55	TYR	0	0.010	0.003	28.225	0.302	0.302	0.000	0.000	0.000	0.000
53	A	56	PRO	0	-0.030	-0.008	27.742	-0.201	-0.201	0.000	0.000	0.000	0.000
54	A	57	VAL	0	0.011	0.014	21.312	-0.113	-0.113	0.000	0.000	0.000	0.000
55	A	58	PRO	0	0.009	0.019	20.106	0.296	0.296	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.047	-0.012	20.381	-0.475	-0.475	0.000	0.000	0.000	0.000
57	A	60	PRO	0	0.036	0.027	16.848	0.368	0.368	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.006	0.006	16.648	-0.602	-0.602	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.004	0.020	13.260	0.227	0.227	0.000	0.000	0.000	0.000
60	A	63	LEU	0	-0.036	-0.007	16.240	0.028	0.028	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.059	0.026	17.994	-0.769	-0.769	0.000	0.000	0.000	0.000
62	A	65	HIS	1	0.818	0.844	19.440	11.718	11.718	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.757	-0.851	21.749	-10.736	-10.736	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.060	0.049	19.118	0.150	0.150	0.000	0.000	0.000	0.000
65	A	68	SER	0	-0.045	-0.055	20.154	0.192	0.192	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.042	0.017	17.371	-0.406	-0.406	0.000	0.000	0.000	0.000
67	A	70	ILE	0	-0.044	-0.013	16.423	0.879	0.879	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.028	0.006	13.965	-1.443	-1.443	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.817	-0.872	8.719	-29.661	-29.661	0.000	0.000	0.000	0.000
70	A	73	ALA	0	-0.030	-0.033	8.810	-1.187	-1.187	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.010	0.013	10.880	0.508	0.508	0.000	0.000	0.000	0.000
72	A	75	GLY	0	0.014	0.017	12.048	-1.619	-1.619	0.000	0.000	0.000	0.000
73	A	76	PRO	0	-0.050	-0.038	12.859	1.035	1.035	0.000	0.000	0.000	0.000
74	A	77	ASN	0	-0.063	-0.046	15.634	0.511	0.511	0.000	0.000	0.000	0.000
75	A	78	VAL	0	-0.037	0.016	15.452	0.679	0.679	0.000	0.000	0.000	0.000
76	A	79	THR	0	-0.069	-0.066	18.386	-0.107	-0.107	0.000	0.000	0.000	0.000
77	A	80	GLU	-1	-0.933	-0.932	21.692	-11.933	-11.933	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.104	-0.049	18.462	0.233	0.233	0.000	0.000	0.000	0.000
79	A	82	GLN	0	0.024	0.011	17.872	-0.527	-0.527	0.000	0.000	0.000	0.000
80	A	83	VAL	0	0.012	-0.007	13.723	0.028	0.028	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.017	0.017	16.207	0.927	0.927	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.808	-0.891	18.165	-13.233	-13.233	0.000	0.000	0.000	0.000
83	A	86	HIS	0	0.040	0.026	18.859	-1.215	-1.215	0.000	0.000	0.000	0.000
84	A	87	VAL	0	-0.020	-0.022	17.264	0.439	0.439	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.016	0.009	20.686	-0.129	-0.129	0.000	0.000	0.000	0.000
86	A	89	LEU	0	-0.025	-0.001	15.915	-0.114	-0.114	0.000	0.000	0.000	0.000
87	A	90	SER	0	0.040	0.023	20.319	0.672	0.672	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.021	0.016	21.423	-0.610	-0.610	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.024	0.011	21.583	-0.105	-0.105	0.000	0.000	0.000	0.000
90	A	93	TYR	0	-0.068	-0.055	22.263	0.766	0.766	0.000	0.000	0.000	0.000
91	A	94	CYS	0	0.017	-0.003	23.275	-0.264	-0.264	0.000	0.000	0.000	0.000
92	A	95	GLY	0	-0.004	-0.015	24.640	-0.233	-0.233	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.992	0.984	23.538	12.969	12.969	0.000	0.000	0.000	0.000
94	A	97	CYS	0	-0.016	0.040	28.731	0.335	0.335	0.000	0.000	0.000	0.000
95	A	98	THR	0	0.067	0.017	31.213	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	99	GLN	0	0.063	0.048	33.031	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	100	CYS	0	-0.048	0.000	28.872	-0.125	-0.125	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.013	-0.016	31.169	-0.186	-0.186	0.000	0.000	0.000	0.000
99	A	102	THR	0	-0.039	-0.027	33.370	0.213	0.213	0.000	0.000	0.000	0.000
100	A	103	GLY	0	-0.001	0.009	33.508	0.198	0.198	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.031	-0.013	34.061	0.102	0.102	0.000	0.000	0.000	0.000
102	A	105	PRO	0	0.013	-0.011	28.340	-0.078	-0.078	0.000	0.000	0.000	0.000
103	A	106	ALA	0	-0.002	0.001	29.271	-0.307	-0.307	0.000	0.000	0.000	0.000
104	A	107	TYR	0	0.023	0.001	30.906	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	108	CYS	0	-0.061	0.010	27.780	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	109	SER	0	0.081	0.016	30.166	-0.076	-0.076	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.789	-0.900	24.730	-12.245	-12.245	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.014	0.002	25.762	-0.482	-0.482	0.000	0.000	0.000	0.000
109	A	112	PHE	0	0.036	0.000	25.526	-0.395	-0.395	0.000	0.000	0.000	0.000
110	A	113	GLY	0	0.020	0.006	24.164	-0.216	-0.216	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.825	0.898	20.076	13.397	13.397	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.062	-0.029	20.746	-0.875	-0.875	0.000	0.000	0.000	0.000
113	A	116	PHE	0	0.029	-0.003	22.035	-0.191	-0.191	0.000	0.000	0.000	0.000
114	A	117	SER	0	0.022	0.022	19.982	0.206	0.206	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.004	0.005	18.449	0.220	0.220	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.041	0.024	15.827	-0.601	-0.601	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.853	-0.924	13.413	-19.286	-19.286	0.000	0.000	0.000	0.000
118	A	121	SER	0	-0.070	-0.052	16.581	0.906	0.906	0.000	0.000	0.000	0.000
119	A	122	GLU	-1	-0.955	-0.978	15.464	-16.977	-16.977	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.038	-0.007	16.855	0.509	0.509	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.082	-0.029	11.403	-0.350	-0.350	0.000	0.000	0.000	0.000
122	A	125	HIS	0	0.046	0.015	10.709	0.141	0.141	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.061	-0.043	8.255	-2.342	-2.342	0.000	0.000	0.000	0.000
124	A	127	LEU	0	-0.023	-0.039	6.734	-4.697	-4.697	0.000	0.000	0.000	0.000
125	A	128	CYS	0	0.007	-0.004	8.151	-0.664	-0.664	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.826	-0.889	6.213	-18.967	-18.967	0.000	0.000	0.000	0.000
129	A	132	GLN	0	-0.017	-0.005	8.290	1.455	1.455	0.000	0.000	0.000	0.000
130	A	133	GLY	0	0.033	0.020	10.051	-1.017	-1.017	0.000	0.000	0.000	0.000
131	A	134	VAL	0	-0.044	-0.019	12.810	1.377	1.377	0.000	0.000	0.000	0.000
132	A	135	VAL	0	-0.060	-0.027	10.852	0.745	0.745	0.000	0.000	0.000	0.000
133	A	136	ASN	0	-0.015	-0.014	13.514	-0.382	-0.382	0.000	0.000	0.000	0.000
134	A	137	ASP	-1	-0.760	-0.879	11.321	-23.434	-23.434	0.000	0.000	0.000	0.000
135	A	138	HIS	0	-0.008	-0.015	12.026	0.484	0.484	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.002	0.023	15.767	1.187	1.187	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.044	-0.045	18.447	-0.339	-0.339	0.000	0.000	0.000	0.000
138	A	141	ALA	0	-0.013	-0.003	17.459	0.057	0.057	0.000	0.000	0.000	0.000
139	A	142	GLN	0	-0.030	-0.005	15.573	-0.426	-0.426	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.028	-0.017	13.947	-1.134	-1.134	0.000	0.000	0.000	0.000
141	A	144	SER	0	0.020	-0.001	14.643	-0.779	-0.779	0.000	0.000	0.000	0.000
142	A	145	PHE	0	-0.011	0.021	16.597	0.296	0.296	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.042	0.007	12.117	-0.211	-0.211	0.000	0.000	0.000	0.000
144	A	147	THR	0	0.034	0.011	11.881	-0.331	-0.331	0.000	0.000	0.000	0.000
145	A	148	TYR	0	-0.096	-0.082	9.044	-1.159	-1.159	0.000	0.000	0.000	0.000
146	A	149	ALA	0	0.032	0.030	11.010	0.007	0.007	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.023	-0.012	8.430	-1.639	-1.639	0.000	0.000	0.000	0.000
148	A	151	SER	0	0.012	0.003	11.294	1.010	1.010	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.858	0.907	14.045	16.760	16.760	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.746	-0.861	16.765	-14.531	-14.531	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.043	-0.033	18.948	0.139	0.139	0.000	0.000	0.000	0.000
152	A	155	ASN	0	-0.009	-0.008	18.329	0.227	0.227	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.039	0.030	17.239	-0.171	-0.171	0.000	0.000	0.000	0.000
154	A	157	VAL	0	-0.009	-0.013	19.722	0.388	0.388	0.000	0.000	0.000	0.000
155	A	158	LYS	1	0.889	0.942	22.583	12.978	12.978	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.038	-0.017	23.414	0.611	0.611	0.000	0.000	0.000	0.000
157	A	160	THR	0	0.000	-0.003	25.407	-0.349	-0.349	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.848	0.892	21.686	13.534	13.534	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.929	-0.952	27.034	-10.042	-10.042	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.025	-0.016	28.930	0.384	0.384	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.008	0.008	27.469	-0.417	-0.417	0.000	0.000	0.000	0.000
162	A	165	ILE	0	0.044	0.026	21.539	0.147	0.147	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.858	-0.920	23.660	-12.192	-12.192	0.000	0.000	0.000	0.000
164	A	167	LEU	0	-0.006	-0.009	24.619	0.102	0.102	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.003	-0.010	25.247	0.278	0.278	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.053	0.041	23.475	0.042	0.042	0.000	0.000	0.000	0.000
167	A	170	PRO	0	0.036	-0.007	24.267	0.002	0.002	0.000	0.000	0.000	0.000
168	A	171	LEU	0	-0.049	-0.020	27.226	0.355	0.355	0.000	0.000	0.000	0.000
169	A	172	GLY	0	-0.030	-0.007	24.436	0.184	0.184	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.051	-0.037	25.476	-0.096	-0.096	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.020	0.023	27.788	0.422	0.422	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.015	-0.008	30.455	0.375	0.375	0.000	0.000	0.000	0.000
173	A	176	GLN	0	-0.018	-0.017	27.182	0.423	0.423	0.000	0.000	0.000	0.000
174	A	177	THR	0	-0.005	-0.022	31.083	0.324	0.324	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.002	-0.001	33.549	0.271	0.271	0.000	0.000	0.000	0.000
176	A	179	ALA	0	0.009	-0.004	35.553	0.247	0.247	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.007	-0.007	35.730	0.210	0.210	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.014	0.007	36.788	0.161	0.161	0.000	0.000	0.000	0.000
179	A	182	CYS	0	-0.030	-0.008	39.194	0.203	0.203	0.000	0.000	0.000	0.000
180	A	183	ILE	0	0.013	0.007	38.547	0.157	0.157	0.000	0.000	0.000	0.000
181	A	184	ASN	0	-0.083	-0.034	35.568	0.233	0.233	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.034	-0.008	39.359	0.136	0.136	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.036	-0.016	41.142	0.159	0.159	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.826	0.914	42.138	7.602	7.602	0.000	0.000	0.000	0.000
185	A	188	VAL	0	0.029	0.017	45.056	0.158	0.158	0.000	0.000	0.000	0.000
186	A	189	THR	0	0.013	0.004	47.074	-0.051	-0.051	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.026	0.016	49.530	0.036	0.036	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.039	-0.017	51.690	0.093	0.093	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.056	-0.020	51.053	0.073	0.073	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.048	0.004	52.806	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.028	-0.013	43.717	-0.055	-0.055	0.000	0.000	0.000	0.000
192	A	195	VAL	0	0.011	0.011	48.388	0.070	0.070	0.000	0.000	0.000	0.000
193	A	196	THR	0	-0.058	-0.021	42.892	-0.166	-0.166	0.000	0.000	0.000	0.000
194	A	197	TRP	0	0.064	0.023	44.634	0.138	0.138	0.000	0.000	0.000	0.000
195	A	198	GLY	0	0.037	0.034	41.880	-0.198	-0.198	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.005	-0.012	42.358	-0.036	-0.036	0.000	0.000	0.000	0.000
197	A	200	GLY	0	0.039	0.009	38.041	-0.071	-0.071	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.026	0.005	34.110	0.080	0.080	0.000	0.000	0.000	0.000
199	A	202	VAL	0	0.002	0.023	33.890	0.008	0.008	0.000	0.000	0.000	0.000
200	A	203	GLY	0	0.092	0.042	36.343	0.072	0.072	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.015	-0.011	39.049	0.163	0.163	0.000	0.000	0.000	0.000
202	A	205	SER	0	0.006	-0.013	35.739	0.007	0.007	0.000	0.000	0.000	0.000
203	A	206	ALA	0	0.001	0.004	38.006	0.053	0.053	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.023	0.018	40.446	0.148	0.148	0.000	0.000	0.000	0.000
205	A	208	LEU	0	-0.022	-0.012	38.644	0.145	0.145	0.000	0.000	0.000	0.000
206	A	209	ALA	0	0.001	0.001	39.368	0.073	0.073	0.000	0.000	0.000	0.000
207	A	210	ALA	0	0.025	0.015	41.371	0.105	0.105	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.866	0.922	44.732	7.102	7.102	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.065	-0.026	41.084	0.106	0.106	0.000	0.000	0.000	0.000
210	A	213	CYS	0	-0.081	-0.036	43.545	0.003	0.003	0.000	0.000	0.000	0.000
211	A	214	GLY	0	0.006	0.010	46.124	0.132	0.132	0.000	0.000	0.000	0.000
212	A	215	ALA	0	-0.031	-0.007	48.923	0.154	0.154	0.000	0.000	0.000	0.000
213	A	216	SER	0	-0.011	-0.008	50.804	-0.016	-0.016	0.000	0.000	0.000	0.000
214	A	217	ILE	0	-0.049	-0.013	53.166	0.047	0.047	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.006	-0.005	47.297	-0.112	-0.112	0.000	0.000	0.000	0.000
216	A	219	ILE	0	0.014	0.010	49.789	0.013	0.013	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.008	0.002	46.045	-0.164	-0.164	0.000	0.000	0.000	0.000
218	A	221	VAL	0	0.013	0.013	46.977	0.142	0.142	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.760	-0.870	43.326	-7.449	-7.449	0.000	0.000	0.000	0.000
220	A	223	ILE	0	-0.030	-0.030	45.110	0.188	0.188	0.000	0.000	0.000	0.000
221	A	224	VAL	0	-0.053	-0.023	42.537	0.070	0.070	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.787	-0.891	45.678	-6.299	-6.299	0.000	0.000	0.000	0.000
223	A	226	SER	0	0.011	0.001	43.435	0.013	0.013	0.000	0.000	0.000	0.000
224	A	227	ARG	1	0.891	0.953	36.829	7.985	7.985	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.010	0.010	44.020	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	229	GLU	-1	-0.908	-0.955	47.253	-6.244	-6.244	0.000	0.000	0.000	0.000
227	A	230	LEU	0	-0.013	-0.004	40.222	0.016	0.016	0.000	0.000	0.000	0.000
228	A	231	ALA	0	0.023	0.002	44.900	-0.037	-0.037	0.000	0.000	0.000	0.000
229	A	232	LYS	1	0.848	0.910	45.765	6.085	6.085	0.000	0.000	0.000	0.000
230	A	233	GLN	0	-0.048	-0.014	45.916	-0.070	-0.070	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.003	0.004	40.829	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	235	GLY	0	-0.022	-0.003	44.894	-0.045	-0.045	0.000	0.000	0.000	0.000
233	A	236	ALA	0	0.000	0.019	48.069	0.051	0.051	0.000	0.000	0.000	0.000
234	A	237	THR	0	-0.024	-0.019	49.335	0.065	0.065	0.000	0.000	0.000	0.000
235	A	238	HIS	0	0.038	0.029	52.317	0.018	0.018	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.006	-0.007	49.384	-0.138	-0.138	0.000	0.000	0.000	0.000
237	A	240	ILE	0	0.000	0.008	50.835	0.132	0.132	0.000	0.000	0.000	0.000
238	A	241	ASN	0	0.060	0.016	50.516	-0.124	-0.124	0.000	0.000	0.000	0.000
239	A	242	SER	0	0.024	-0.003	49.622	0.082	0.082	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.879	0.945	48.072	6.420	6.420	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.051	-0.027	52.787	0.104	0.104	0.000	0.000	0.000	0.000
242	A	245	GLN	0	0.018	0.008	55.170	0.036	0.036	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.823	-0.912	55.376	-5.622	-5.622	0.000	0.000	0.000	0.000
244	A	247	PRO	0	-0.025	-0.015	52.154	0.034	0.034	0.000	0.000	0.000	0.000
245	A	248	VAL	0	-0.011	-0.008	54.505	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	249	ALA	0	0.010	0.007	56.287	0.038	0.038	0.000	0.000	0.000	0.000
247	A	250	ALA	0	0.041	0.028	56.390	0.023	0.023	0.000	0.000	0.000	0.000
248	A	251	ILE	0	-0.024	-0.020	51.794	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	252	LYS	1	0.898	0.978	56.123	5.451	5.451	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.930	-0.957	59.201	-5.110	-5.110	0.000	0.000	0.000	0.000
251	A	254	ILE	0	-0.072	-0.037	56.021	0.026	0.026	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.096	-0.088	55.311	-0.025	-0.025	0.000	0.000	0.000	0.000
253	A	256	ASP	-1	-0.946	-0.952	58.734	-4.957	-4.957	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.023	0.012	61.260	0.043	0.043	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.057	-0.038	57.383	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	259	VAL	0	-0.009	0.014	51.673	0.008	0.008	0.000	0.000	0.000	0.000
257	A	260	ASN	0	0.008	0.012	52.542	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	261	PHE	0	0.005	0.003	47.506	-0.074	-0.074	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.033	0.012	47.419	0.040	0.040	0.000	0.000	0.000	0.000
260	A	263	LEU	0	-0.015	-0.007	39.584	-0.120	-0.120	0.000	0.000	0.000	0.000
261	A	264	GLU	-1	-0.730	-0.842	41.951	-7.371	-7.371	0.000	0.000	0.000	0.000
262	A	265	SER	0	-0.047	-0.046	38.509	-0.254	-0.254	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.036	-0.054	38.767	-0.166	-0.166	0.000	0.000	0.000	0.000
264	A	267	GLY	0	-0.011	-0.014	39.365	-0.107	-0.107	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.066	-0.017	40.252	0.011	0.011	0.000	0.000	0.000	0.000
266	A	269	PRO	0	-0.008	-0.019	43.417	0.104	0.104	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.875	-0.948	46.000	-6.601	-6.601	0.000	0.000	0.000	0.000
268	A	271	ILE	0	0.005	0.012	45.799	0.119	0.119	0.000	0.000	0.000	0.000
269	A	272	LEU	0	-0.016	-0.008	43.640	0.055	0.055	0.000	0.000	0.000	0.000
270	A	273	LYS	1	0.826	0.907	47.168	5.796	5.796	0.000	0.000	0.000	0.000
271	A	274	GLN	0	0.007	0.001	50.847	0.001	0.001	0.000	0.000	0.000	0.000
272	A	275	GLY	0	0.042	0.011	48.970	0.075	0.075	0.000	0.000	0.000	0.000
273	A	276	VAL	0	-0.017	-0.013	49.707	0.038	0.038	0.000	0.000	0.000	0.000
274	A	277	ASP	-1	-0.802	-0.885	51.873	-5.652	-5.652	0.000	0.000	0.000	0.000
275	A	278	ALA	0	-0.016	-0.023	52.942	0.126	0.126	0.000	0.000	0.000	0.000
276	A	279	LEU	0	-0.067	-0.012	50.303	0.024	0.024	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.026	0.017	54.298	0.119	0.119	0.000	0.000	0.000	0.000
278	A	281	ILE	0	-0.009	-0.024	56.407	-0.063	-0.063	0.000	0.000	0.000	0.000
279	A	282	LEU	0	-0.085	-0.036	55.352	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	283	GLY	0	-0.001	0.024	53.060	-0.107	-0.107	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.926	0.950	47.963	6.405	6.405	0.000	0.000	0.000	0.000
282	A	285	ILE	0	0.022	0.016	45.740	-0.045	-0.045	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.006	0.005	41.445	-0.054	-0.054	0.000	0.000	0.000	0.000
284	A	287	VAL	0	-0.013	-0.010	40.081	0.040	0.040	0.000	0.000	0.000	0.000
285	A	288	VAL	0	-0.019	-0.021	36.220	-0.153	-0.153	0.000	0.000	0.000	0.000
286	A	289	GLY	0	-0.005	0.013	36.132	-0.243	-0.243	0.000	0.000	0.000	0.000
287	A	290	ALA	0	-0.021	-0.014	34.935	0.095	0.095	0.000	0.000	0.000	0.000
288	A	291	PRO	0	0.006	0.017	36.970	-0.062	-0.062	0.000	0.000	0.000	0.000
289	A	292	GLN	0	-0.025	-0.020	36.259	-0.360	-0.360	0.000	0.000	0.000	0.000
290	A	293	LEU	0	0.049	0.023	32.274	0.188	0.188	0.000	0.000	0.000	0.000
291	A	294	GLY	0	0.001	0.003	36.793	0.079	0.079	0.000	0.000	0.000	0.000
292	A	295	THR	0	-0.066	-0.035	40.114	0.238	0.238	0.000	0.000	0.000	0.000
293	A	296	THR	0	-0.025	-0.008	42.195	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	297	ALA	0	0.032	0.007	45.042	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	298	GLN	0	-0.023	-0.011	47.239	0.139	0.139	0.000	0.000	0.000	0.000
296	A	299	PHE	0	0.024	0.005	50.354	-0.061	-0.061	0.000	0.000	0.000	0.000
297	A	300	ASP	-1	-0.837	-0.906	52.901	-5.303	-5.303	0.000	0.000	0.000	0.000
298	A	301	VAL	0	0.025	-0.004	55.404	-0.033	-0.033	0.000	0.000	0.000	0.000
299	A	302	ASN	0	-0.011	-0.003	57.196	0.032	0.032	0.000	0.000	0.000	0.000
300	A	303	ASP	-1	-0.832	-0.900	56.968	-5.528	-5.528	0.000	0.000	0.000	0.000
301	A	304	LEU	0	-0.004	0.003	51.924	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	305	LEU	0	-0.043	-0.019	56.247	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	306	LEU	0	-0.029	-0.028	58.409	0.035	0.035	0.000	0.000	0.000	0.000
304	A	307	GLY	0	0.016	0.025	58.613	0.049	0.049	0.000	0.000	0.000	0.000
305	A	308	GLY	0	-0.007	-0.006	57.112	-0.038	-0.038	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.761	0.875	53.133	5.585	5.585	0.000	0.000	0.000	0.000
307	A	310	THR	0	-0.050	-0.030	47.839	-0.048	-0.048	0.000	0.000	0.000	0.000
308	A	311	ILE	0	0.031	0.014	45.583	-0.043	-0.043	0.000	0.000	0.000	0.000
309	A	312	LEU	0	-0.034	-0.015	42.173	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.023	0.019	39.918	-0.023	-0.023	0.000	0.000	0.000	0.000
311	A	314	VAL	0	-0.050	-0.031	36.448	-0.028	-0.028	0.000	0.000	0.000	0.000
312	A	315	VAL	0	0.042	0.017	31.218	-0.103	-0.103	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.758	-0.889	28.001	-10.953	-10.953	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.021	0.033	31.687	-0.041	-0.041	0.000	0.000	0.000	0.000
315	A	318	SER	0	-0.041	-0.024	34.443	0.223	0.223	0.000	0.000	0.000	0.000
316	A	319	GLY	0	0.060	0.040	33.376	0.205	0.205	0.000	0.000	0.000	0.000
317	A	320	SER	0	-0.010	-0.013	30.491	-0.302	-0.302	0.000	0.000	0.000	0.000
318	A	321	PRO	0	0.054	0.026	26.352	0.130	0.130	0.000	0.000	0.000	0.000
319	A	322	LYS	1	0.857	0.921	22.059	13.545	13.545	0.000	0.000	0.000	0.000
320	A	323	LYS	1	0.836	0.913	27.724	8.754	8.754	0.000	0.000	0.000	0.000
321	A	324	PHE	0	0.002	-0.006	31.346	0.125	0.125	0.000	0.000	0.000	0.000
322	A	325	ILE	0	0.050	0.039	26.158	0.185	0.185	0.000	0.000	0.000	0.000
323	A	326	PRO	0	0.021	-0.003	28.411	0.190	0.190	0.000	0.000	0.000	0.000
324	A	327	GLU	-1	-0.899	-0.925	30.869	-8.461	-8.461	0.000	0.000	0.000	0.000
325	A	328	LEU	0	0.029	0.014	32.014	0.263	0.263	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.002	0.006	29.034	0.146	0.146	0.000	0.000	0.000	0.000
327	A	330	ARG	1	0.951	0.983	32.484	8.975	8.975	0.000	0.000	0.000	0.000
328	A	331	LEU	0	-0.014	-0.018	35.494	0.262	0.262	0.000	0.000	0.000	0.000
329	A	332	TYR	0	-0.085	-0.038	33.130	0.118	0.118	0.000	0.000	0.000	0.000
330	A	333	GLN	0	0.022	0.001	33.491	0.106	0.106	0.000	0.000	0.000	0.000
331	A	334	GLN	0	-0.036	-0.016	36.556	0.248	0.248	0.000	0.000	0.000	0.000
332	A	335	GLY	0	0.025	0.021	39.324	0.232	0.232	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.843	0.919	40.539	7.584	7.584	0.000	0.000	0.000	0.000
334	A	337	PHE	0	-0.013	-0.005	34.296	0.096	0.096	0.000	0.000	0.000	0.000
335	A	338	PRO	0	0.022	0.016	37.022	-0.278	-0.278	0.000	0.000	0.000	0.000
336	A	339	PHE	0	0.025	-0.002	30.457	0.109	0.109	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.807	-0.895	33.637	-8.834	-8.834	0.000	0.000	0.000	0.000
338	A	341	GLN	0	-0.012	-0.010	34.649	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	342	LEU	0	-0.032	-0.009	34.703	0.164	0.164	0.000	0.000	0.000	0.000
340	A	343	VAL	0	-0.046	-0.023	30.444	-0.144	-0.144	0.000	0.000	0.000	0.000
341	A	344	LYS	1	0.895	0.968	32.077	9.724	9.724	0.000	0.000	0.000	0.000
342	A	345	PHE	0	-0.007	-0.016	26.857	-0.244	-0.244	0.000	0.000	0.000	0.000
343	A	346	TYR	0	-0.043	-0.060	27.111	0.515	0.515	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.039	0.021	24.674	-0.445	-0.445	0.000	0.000	0.000	0.000
345	A	348	PHE	0	0.008	-0.019	15.777	0.093	0.093	0.000	0.000	0.000	0.000
346	A	349	ASP	-1	-0.897	-0.952	21.719	-12.582	-12.582	0.000	0.000	0.000	0.000
347	A	350	GLU	-1	-0.874	-0.925	23.267	-10.196	-10.196	0.000	0.000	0.000	0.000
348	A	351	ILE	0	-0.006	0.001	21.436	0.436	0.436	0.000	0.000	0.000	0.000
349	A	352	ASN	0	0.054	0.020	24.396	0.154	0.154	0.000	0.000	0.000	0.000
350	A	353	GLN	0	-0.057	-0.037	27.274	0.346	0.346	0.000	0.000	0.000	0.000
351	A	354	ALA	0	0.016	0.014	27.388	0.326	0.326	0.000	0.000	0.000	0.000
352	A	355	ALA	0	0.049	0.026	28.108	0.226	0.226	0.000	0.000	0.000	0.000
353	A	356	ILE	0	-0.047	-0.023	30.030	0.422	0.422	0.000	0.000	0.000	0.000
354	A	357	ASP	-1	-0.787	-0.860	33.031	-8.762	-8.762	0.000	0.000	0.000	0.000
355	A	358	SER	0	-0.033	-0.027	31.354	0.236	0.236	0.000	0.000	0.000	0.000
356	A	359	ARG	1	0.906	0.962	33.950	8.885	8.885	0.000	0.000	0.000	0.000
357	A	360	LYS	1	0.916	0.954	35.619	8.447	8.447	0.000	0.000	0.000	0.000
358	A	361	GLY	0	0.017	0.021	37.520	0.225	0.225	0.000	0.000	0.000	0.000
359	A	362	ILE	0	-0.038	-0.015	36.737	0.079	0.079	0.000	0.000	0.000	0.000
360	A	363	THR	0	-0.008	-0.005	32.307	0.085	0.085	0.000	0.000	0.000	0.000
361	A	364	LEU	0	-0.033	-0.017	35.557	-0.014	-0.014	0.000	0.000	0.000	0.000
362	A	365	LYS	1	0.785	0.853	28.506	10.582	10.582	0.000	0.000	0.000	0.000
363	A	366	PRO	0	-0.003	0.009	28.152	0.035	0.035	0.000	0.000	0.000	0.000
364	A	367	ILE	0	-0.025	-0.011	24.978	-0.250	-0.250	0.000	0.000	0.000	0.000
365	A	368	ILE	0	-0.005	0.008	21.798	0.289	0.289	0.000	0.000	0.000	0.000
366	A	369	LYS	1	0.876	0.931	22.576	11.278	11.278	0.000	0.000	0.000	0.000
367	A	370	ILE	0	-0.061	-0.034	16.597	0.011	0.011	0.000	0.000	0.000	0.000
368	A	371	ALA	-1	-0.958	-0.961	17.393	-15.707	-15.707	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:LEU)