FMO DATABASE

FMODB ID: N8J1Q

Calculation Name: 4ZRN-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | uridine-5'-diphosphate-glucose

Ligand 3-letter code: NAD | UPG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ZRN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WYX9

Base Structure: X-ray

Registration Date: 2025-10-04

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	309
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4749352.933143
FMO2-HF: Nuclear repulsion	4628400.339612
FMO2-HF: Total energy	-120952.593531
FMO2-MP2: Total energy	-121310.724143

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:MET)

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

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.
-110.051	-102.811	16.348	-7.928	-15.656	-0.072

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.808 / q_NPA : 0.917

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	3	ILE	0	0.002	0.002	2.561	0.776	3.359	1.486	-1.173	-2.896	-0.006
4	A	4	LEU	0	0.006	0.016	4.924	1.897	1.913	-0.001	-0.006	-0.008	0.000
25	A	25	TYR	0	-0.050	-0.032	2.637	-8.486	-8.854	4.904	-1.144	-3.391	0.002
26	A	26	GLY	0	0.026	0.017	3.549	6.903	7.311	-0.001	-0.127	-0.280	0.000
27	A	27	VAL	0	-0.022	-0.012	5.272	-0.902	-0.877	-0.001	-0.013	-0.010	0.000
68	A	68	GLU	-1	-0.839	-0.935	2.411	-69.444	-64.273	4.484	-4.107	-5.547	-0.062
69	A	69	TYR	0	0.022	0.003	2.737	6.996	5.908	5.409	-1.261	-3.061	-0.006
226	A	226	MET	0	-0.053	-0.010	3.971	-0.443	-0.007	0.069	-0.096	-0.408	0.000
227	A	227	GLU	-1	-0.957	-0.985	5.123	-28.996	-28.939	-0.001	-0.001	-0.055	0.000
5	A	5	VAL	0	-0.011	-0.009	8.664	0.767	0.767	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.020	0.001	11.278	0.761	0.761	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.033	0.009	14.724	0.233	0.233	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.032	-0.023	15.224	0.254	0.254	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.046	0.030	16.037	-0.109	-0.109	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.027	0.016	19.281	0.887	0.887	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.031	-0.003	20.097	-0.458	-0.458	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.013	0.002	17.751	-0.246	-0.246	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.046	0.022	15.781	-0.532	-0.532	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.025	0.026	15.053	-1.074	-1.074	0.000	0.000	0.000	0.000
15	A	15	HIS	1	0.853	0.909	16.054	13.500	13.500	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.022	-0.005	11.113	-0.474	-0.474	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.004	0.001	11.450	-1.673	-1.673	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.763	-0.849	11.885	-18.870	-18.870	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.849	0.910	12.139	17.248	17.248	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.017	-0.004	6.628	-1.121	-1.121	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.004	0.000	8.139	-3.171	-3.171	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.906	-0.934	10.378	-19.095	-19.095	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.062	-0.034	8.212	1.542	1.542	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.006	0.015	7.351	-2.062	-2.062	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.008	0.001	7.399	2.271	2.271	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.003	-0.002	10.191	0.353	0.353	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.001	0.004	13.207	0.475	0.475	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.817	-0.934	15.830	-14.300	-14.300	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.030	0.026	19.098	0.109	0.109	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.004	0.006	21.928	0.435	0.435	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.057	-0.026	24.325	0.532	0.532	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.049	-0.030	25.261	0.302	0.302	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.001	0.000	22.635	0.154	0.154	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.863	0.937	23.133	11.086	11.086	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.059	0.021	22.575	-0.666	-0.666	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.880	-0.955	22.648	-12.116	-12.116	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.084	-0.046	20.747	0.067	0.067	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.030	-0.002	17.434	-0.914	-0.914	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.018	-0.001	14.792	-0.348	-0.348	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.966	0.968	15.782	14.834	14.834	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.074	-0.038	12.409	0.597	0.597	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.003	0.015	11.334	-2.381	-2.381	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.031	-0.006	11.534	1.820	1.820	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.022	-0.003	13.207	-0.423	-0.423	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.001	0.003	13.668	0.167	0.167	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.898	-0.953	17.744	-12.663	-12.663	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.003	-0.014	19.029	0.674	0.674	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.022	-0.041	20.351	-0.139	-0.139	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.010	-0.004	17.523	-0.326	-0.326	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.810	-0.895	19.926	-12.442	-12.442	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.868	-0.919	21.770	-12.632	-12.632	0.000	0.000	0.000	0.000
55	A	55	GLU	0	-0.013	-0.072	21.102	-0.954	-0.954	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.932	-0.960	21.395	-12.470	-12.470	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.033	-0.017	19.142	-1.060	-1.060	0.000	0.000	0.000	0.000
58	A	58	MET	0	-0.019	-0.004	16.869	-1.524	-1.524	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.748	-0.822	16.196	-17.016	-17.016	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.969	1.001	16.674	14.489	14.489	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.018	-0.005	12.798	-1.074	-1.074	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.006	-0.013	11.881	-2.246	-2.246	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.062	-0.047	11.716	-1.716	-1.716	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.081	-0.034	12.867	-0.599	-0.599	0.000	0.000	0.000	0.000
65	A	65	HIS	0	-0.005	-0.015	8.793	-3.367	-3.367	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.927	0.979	7.203	19.746	19.746	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.033	0.003	5.674	-5.020	-5.020	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.008	0.009	6.265	-1.256	-1.256	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.015	0.007	7.280	1.514	1.514	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.022	-0.005	11.188	-0.405	-0.405	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.009	-0.021	13.777	0.819	0.819	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.025	0.001	17.154	0.781	0.781	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.034	-0.033	19.182	0.098	0.098	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.035	-0.021	22.711	0.113	0.113	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.061	0.017	24.800	0.031	0.031	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.028	-0.014	26.702	0.227	0.227	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.036	0.012	30.535	0.086	0.086	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.019	0.027	32.539	0.180	0.180	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.019	0.006	31.541	0.186	0.186	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.043	-0.030	31.321	0.110	0.110	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.035	-0.026	33.017	0.124	0.124	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.930	0.979	36.513	7.819	7.819	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.801	-0.870	34.035	-8.694	-8.694	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.041	0.029	33.426	-0.314	-0.314	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.010	-0.006	32.438	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.798	0.863	29.923	9.340	9.340	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.780	-0.888	28.952	-10.523	-10.523	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.048	0.019	27.573	-0.410	-0.410	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.935	0.982	27.288	9.178	9.178	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.029	0.015	23.071	-0.286	-0.286	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.071	-0.061	22.939	-0.921	-0.921	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.021	0.019	23.444	-0.233	-0.233	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.002	-0.004	23.452	-0.368	-0.368	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.062	0.023	21.669	-0.348	-0.348	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.024	-0.025	19.030	-0.938	-0.938	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.010	0.007	18.978	-0.589	-0.589	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.004	0.017	19.289	-0.451	-0.451	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.007	-0.004	14.553	-0.811	-0.811	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.032	0.013	15.185	-1.239	-1.239	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.833	-0.886	16.624	-13.645	-13.645	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.778	0.892	15.230	14.675	14.675	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.014	-0.030	12.359	-1.631	-1.631	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.039	0.000	12.678	-1.116	-1.116	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.826	0.911	14.892	14.820	14.820	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.079	-0.079	11.686	-0.179	-0.179	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.022	0.006	10.628	-2.047	-2.047	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.048	-0.006	8.042	-2.172	-2.172	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.901	0.959	4.964	31.797	31.797	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.746	0.864	8.234	21.580	21.580	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.026	0.010	9.319	-1.237	-1.237	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.006	-0.005	9.204	1.241	1.241	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.017	-0.001	12.940	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.012	0.024	16.513	0.491	0.491	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.001	-0.024	18.902	0.508	0.508	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.042	-0.026	22.278	0.058	0.058	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.096	0.041	25.525	0.026	0.026	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.002	-0.004	27.652	0.290	0.290	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.073	-0.038	29.696	0.295	0.295	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.018	-0.008	26.448	0.139	0.139	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.016	-0.002	27.079	0.137	0.137	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.006	0.013	32.648	0.218	0.218	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.937	-0.988	35.598	-7.294	-7.294	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.067	-0.031	38.959	0.227	0.227	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.008	0.013	35.029	0.072	0.072	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.960	0.965	38.140	6.878	6.878	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.022	0.032	34.982	0.116	0.116	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.007	-0.009	35.223	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.008	-0.001	31.921	0.195	0.195	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.006	-0.016	31.519	0.080	0.080	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.041	0.029	28.990	-0.327	-0.327	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.806	-0.921	24.197	-10.831	-10.831	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.018	-0.015	27.593	-0.080	-0.080	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.985	-0.977	30.298	-7.909	-7.909	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.004	-0.009	31.469	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.021	-0.008	29.284	0.189	0.189	0.000	0.000	0.000	0.000
138	A	138	HIS	1	0.844	0.923	32.211	8.321	8.321	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.030	0.035	31.316	0.138	0.138	0.000	0.000	0.000	0.000
140	A	140	ILE	0	0.018	0.008	33.531	0.081	0.081	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.030	-0.010	33.078	0.084	0.084	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.013	-0.005	32.861	-0.193	-0.193	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.068	0.038	25.268	-0.293	-0.293	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.022	0.019	28.181	-0.351	-0.351	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.011	0.000	29.048	-0.211	-0.211	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.004	0.017	27.140	-0.164	-0.164	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.872	0.940	21.392	12.356	12.356	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.046	0.010	24.658	-0.218	-0.218	0.000	0.000	0.000	0.000
149	A	149	SER	0	-0.018	-0.033	26.546	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.007	-0.002	20.646	-0.212	-0.212	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.775	-0.842	22.019	-11.824	-11.824	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.030	-0.008	22.884	-0.078	-0.078	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.003	-0.005	22.782	0.033	0.033	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.015	0.000	16.912	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.822	-0.890	19.965	-12.627	-12.627	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.041	-0.017	22.253	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.027	-0.009	18.284	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.008	0.002	18.153	-0.468	-0.468	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.829	0.914	19.152	10.839	10.839	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.950	-0.957	22.278	-11.239	-11.239	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.018	-0.023	18.086	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	GLY	0	-0.008	0.010	17.099	-0.702	-0.702	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.043	-0.013	12.416	-0.848	-0.848	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.867	0.931	10.875	19.584	19.584	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.009	-0.026	13.098	-0.929	-0.929	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.000	-0.013	13.931	-0.202	-0.202	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.040	-0.005	15.448	-0.321	-0.321	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.002	0.005	15.009	0.393	0.393	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.815	0.870	19.093	10.913	10.913	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.005	-0.006	17.522	0.133	0.133	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.058	0.029	23.558	0.420	0.420	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.066	-0.040	26.412	-0.117	-0.117	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.030	0.015	22.406	0.119	0.119	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.007	-0.005	25.693	0.235	0.235	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.049	0.016	25.697	-0.313	-0.313	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.020	0.007	24.720	0.099	0.099	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.835	0.910	18.694	14.276	14.276	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.066	-0.024	25.246	0.045	0.045	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.777	-0.894	26.983	-9.841	-9.841	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.020	-0.007	29.325	0.101	0.101	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.082	-0.065	32.603	0.313	0.313	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.015	0.013	32.740	-0.243	-0.243	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.898	-0.944	31.460	-8.470	-8.470	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.003	0.022	31.307	-0.265	-0.265	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.004	-0.002	30.687	0.160	0.160	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.010	-0.018	31.586	0.046	0.046	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.016	0.020	31.507	0.172	0.172	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.026	0.034	30.663	0.129	0.129	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.014	0.010	32.767	0.194	0.194	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.037	-0.033	36.066	0.186	0.186	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.017	0.002	34.124	0.173	0.173	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.765	-0.852	35.023	-8.138	-8.138	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.846	0.905	37.215	7.455	7.455	0.000	0.000	0.000	0.000
194	A	194	MET	0	-0.080	-0.029	40.187	0.166	0.166	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.019	-0.007	36.701	0.168	0.168	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.864	0.936	37.851	8.029	8.029	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.011	0.019	42.879	0.176	0.176	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.865	-0.925	42.413	-7.134	-7.134	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.843	-0.905	45.606	-6.273	-6.273	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.018	0.016	41.971	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	201	HIS	0	-0.095	-0.068	43.134	0.051	0.051	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.016	0.025	42.575	-0.208	-0.208	0.000	0.000	0.000	0.000
203	A	203	PHE	0	-0.003	-0.004	39.750	0.128	0.128	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.011	-0.016	44.333	-0.068	-0.068	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.723	-0.821	46.045	-6.511	-6.511	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.030	0.023	43.536	0.023	0.023	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.880	-0.952	42.825	-6.827	-6.827	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.076	-0.040	39.442	-0.012	-0.012	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.011	0.006	36.563	-0.117	-0.117	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.792	0.890	33.210	8.123	8.123	0.000	0.000	0.000	0.000
211	A	211	ASP	-1	-0.717	-0.819	29.578	-9.629	-9.629	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.020	0.004	29.513	-0.173	-0.173	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.019	0.012	23.515	0.033	0.033	0.000	0.000	0.000	0.000
214	A	214	TYR	0	0.051	0.019	23.869	0.068	0.068	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.019	0.000	20.496	-0.403	-0.403	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.827	-0.919	19.291	-14.302	-14.302	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.759	-0.866	18.479	-13.065	-13.065	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.003	0.008	18.209	-0.343	-0.343	0.000	0.000	0.000	0.000
219	A	219	VAL	0	0.011	0.017	13.935	-0.670	-0.670	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.778	0.854	13.856	12.832	12.832	0.000	0.000	0.000	0.000
221	A	221	ALA	0	-0.011	0.002	14.395	-0.467	-0.467	0.000	0.000	0.000	0.000
222	A	222	ASN	0	-0.043	-0.038	12.177	-0.790	-0.790	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.050	0.011	8.855	-0.771	-0.771	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.028	-0.005	9.599	-0.870	-0.870	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.012	0.010	11.411	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.900	0.972	8.601	17.222	17.222	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.043	0.001	12.446	-0.233	-0.233	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.821	-0.896	11.709	-19.502	-19.502	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.013	-0.001	14.459	0.026	0.026	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.801	-0.865	17.031	-11.492	-11.492	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.004	0.003	18.427	-0.465	-0.465	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.009	0.004	16.637	0.365	0.365	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.007	0.013	21.481	-0.206	-0.206	0.000	0.000	0.000	0.000
236	A	236	ILE	0	-0.034	-0.017	19.067	-0.232	-0.232	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.011	-0.013	22.589	0.108	0.108	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.007	-0.042	25.843	-0.082	-0.082	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.023	0.021	28.171	0.117	0.117	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.784	0.857	30.949	8.785	8.785	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.000	-0.008	33.186	-0.124	-0.124	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.064	-0.042	35.629	0.055	0.055	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.002	0.006	37.256	-0.149	-0.149	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.016	0.009	38.766	-0.086	-0.086	0.000	0.000	0.000	0.000
245	A	245	ASN	0	0.039	0.010	40.315	-0.058	-0.058	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.018	0.013	40.233	-0.107	-0.107	0.000	0.000	0.000	0.000
247	A	247	LEU	0	0.008	0.004	35.289	-0.045	-0.045	0.000	0.000	0.000	0.000
248	A	248	PHE	0	0.024	0.005	38.720	-0.089	-0.089	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.879	0.925	41.616	6.723	6.723	0.000	0.000	0.000	0.000
250	A	250	LEU	0	0.015	0.003	36.669	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.016	0.002	35.354	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.837	0.943	39.331	6.372	6.372	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.864	-0.920	42.171	-6.871	-6.871	0.000	0.000	0.000	0.000
254	A	254	ILE	0	-0.060	-0.028	36.062	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	255	THR	0	-0.043	-0.052	38.849	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.011	0.020	41.012	0.016	0.016	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.088	-0.042	43.887	0.163	0.163	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.902	-0.966	45.751	-6.052	-6.052	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.879	0.937	48.456	6.469	6.469	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.864	-0.932	48.702	-6.277	-6.277	0.000	0.000	0.000	0.000
261	A	261	PRO	0	-0.033	0.003	46.012	-0.030	-0.030	0.000	0.000	0.000	0.000
262	A	262	VAL	0	-0.008	-0.008	47.663	0.139	0.139	0.000	0.000	0.000	0.000
263	A	263	TYR	0	-0.019	-0.033	46.812	-0.095	-0.095	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.884	0.956	46.171	6.421	6.421	0.000	0.000	0.000	0.000
265	A	265	PRO	0	0.043	0.008	47.752	-0.029	-0.029	0.000	0.000	0.000	0.000
266	A	266	PRO	0	0.032	0.016	45.290	-0.139	-0.139	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.861	0.924	36.235	8.056	8.056	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.966	0.971	41.998	6.831	6.831	0.000	0.000	0.000	0.000
269	A	269	GLY	0	0.023	0.010	39.010	-0.129	-0.129	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.851	-0.899	38.034	-8.074	-8.074	0.000	0.000	0.000	0.000
271	A	271	VAL	0	0.050	0.032	35.717	0.227	0.227	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.817	0.881	38.411	6.702	6.702	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.907	0.950	37.198	7.471	7.471	0.000	0.000	0.000	0.000
274	A	274	SER	0	0.013	0.016	31.591	-0.100	-0.100	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.028	-0.023	32.114	0.011	0.011	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.030	0.006	26.351	0.108	0.108	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.816	-0.888	28.932	-9.570	-9.570	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.013	0.009	23.913	-0.311	-0.311	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.008	-0.024	24.115	-0.395	-0.395	0.000	0.000	0.000	0.000
280	A	280	LYS	1	0.865	0.931	21.864	11.449	11.449	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.032	0.008	20.048	-0.453	-0.453	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.853	0.919	19.808	10.241	10.241	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.960	-0.982	21.452	-10.604	-10.604	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.837	0.902	18.292	11.684	11.684	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.018	-0.009	14.313	-0.681	-0.681	0.000	0.000	0.000	0.000
286	A	286	GLY	0	-0.015	0.003	15.939	-0.626	-0.626	0.000	0.000	0.000	0.000
287	A	287	TRP	0	-0.108	-0.064	17.674	0.038	0.038	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.828	-0.903	19.501	-10.575	-10.575	0.000	0.000	0.000	0.000
289	A	289	PRO	0	-0.030	0.003	22.110	-0.538	-0.538	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.903	0.935	19.753	13.402	13.402	0.000	0.000	0.000	0.000
291	A	291	VAL	0	-0.033	0.013	24.362	0.176	0.176	0.000	0.000	0.000	0.000
292	A	292	SER	0	-0.026	-0.040	26.779	0.132	0.132	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.004	-0.006	30.217	-0.120	-0.120	0.000	0.000	0.000	0.000
294	A	294	GLU	-1	-0.751	-0.862	31.901	-8.530	-8.530	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.860	-0.885	30.146	-9.677	-9.677	0.000	0.000	0.000	0.000
296	A	296	GLY	0	0.066	0.022	28.764	-0.093	-0.093	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.014	-0.003	29.463	-0.105	-0.105	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.948	0.985	32.611	8.352	8.352	0.000	0.000	0.000	0.000
299	A	299	LEU	0	0.003	0.005	26.566	0.015	0.015	0.000	0.000	0.000	0.000
300	A	300	THR	0	-0.032	-0.039	29.575	-0.264	-0.264	0.000	0.000	0.000	0.000
301	A	301	VAL	0	0.015	-0.005	30.622	0.012	0.012	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.857	-0.930	32.007	-8.829	-8.829	0.000	0.000	0.000	0.000
303	A	303	TYR	0	0.021	0.002	27.296	-0.117	-0.117	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.015	-0.014	30.711	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	305	ARG	1	0.870	0.940	33.389	8.118	8.118	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.945	0.977	30.779	9.600	9.600	0.000	0.000	0.000	0.000
307	A	307	THR	0	-0.094	-0.039	31.819	-0.203	-0.203	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.125	-0.067	33.831	0.105	0.105	0.000	0.000	0.000	0.000
309	A	309	GLU	-2	-1.899	-1.922	36.551	-16.730	-16.730	0.000	0.000	0.000	0.000

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