FMO DATABASE

FMODB ID: 46QMN

Calculation Name: 3VPS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | uridine-diphosphate-n-acetylglucosamine

Ligand 3-letter code: NAD | UD1

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3VPS

Chain ID: A

ChEMBL ID:

UniProt ID: E5KJ94

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	303
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4326361.488199
FMO2-HF: Nuclear repulsion	4211907.910292
FMO2-HF: Total energy	-114453.577908
FMO2-MP2: Total energy	-114792.107262

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:7:LYS)

Summations of interaction energy for fragment #1(A:7:LYS)

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.
-490.85	-469.155	26.777	-22.063	-26.41	-0.264

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.608 / q_NPA : 1.812

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	9	ARG	1	0.851	0.950	3.825	66.194	69.109	-0.024	-1.423	-1.468	-0.004
61	A	67	LEU	0	0.036	0.006	4.092	-2.104	-1.989	-0.001	-0.019	-0.095	0.000
62	A	68	SER	0	-0.050	-0.025	2.648	-35.802	-33.278	0.952	-1.516	-1.960	-0.017
63	A	69	ASP	-1	-0.879	-0.955	1.864	-130.659	-129.887	8.912	-4.869	-4.815	-0.064
64	A	70	VAL	0	0.015	0.017	2.383	-14.804	-10.898	3.087	-3.595	-3.398	-0.042
65	A	71	ARG	1	0.721	0.819	2.470	32.564	36.648	3.325	-3.284	-4.125	-0.037
66	A	72	LEU	0	-0.001	0.003	3.156	5.588	5.507	0.068	0.330	-0.318	0.000
103	A	109	VAL	0	-0.004	0.005	1.965	-6.773	-7.405	3.143	-1.038	-1.473	-0.012
104	A	110	GLY	0	0.020	0.015	2.297	-40.590	-35.824	1.728	-3.421	-3.074	-0.048
105	A	111	VAL	0	-0.058	-0.039	2.240	-28.000	-24.999	3.401	-2.590	-3.812	-0.036
106	A	112	PRO	0	-0.021	-0.017	2.147	14.087	14.368	2.187	-0.634	-1.834	-0.004
107	A	113	LYS	1	0.856	0.949	5.254	56.759	56.803	-0.001	-0.004	-0.038	0.000
4	A	10	ILE	0	0.048	0.034	5.315	-7.538	-7.538	0.000	0.000	0.000	0.000
5	A	11	LEU	0	-0.016	-0.006	8.101	2.464	2.464	0.000	0.000	0.000	0.000
6	A	12	ILE	0	0.006	0.007	10.202	0.814	0.814	0.000	0.000	0.000	0.000
7	A	13	THR	0	0.027	0.009	13.171	1.588	1.588	0.000	0.000	0.000	0.000
8	A	14	GLY	0	0.021	0.002	15.506	0.953	0.953	0.000	0.000	0.000	0.000
9	A	15	GLY	0	-0.044	-0.032	17.753	0.767	0.767	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.007	-0.003	18.628	0.282	0.282	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.010	0.009	22.065	1.349	1.349	0.000	0.000	0.000	0.000
12	A	18	PHE	0	-0.029	-0.018	22.998	-0.788	-0.788	0.000	0.000	0.000	0.000
13	A	19	ILE	0	0.029	0.008	20.647	-0.220	-0.220	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.057	0.024	18.552	-0.724	-0.724	0.000	0.000	0.000	0.000
15	A	21	GLY	0	0.081	0.048	18.500	-1.391	-1.391	0.000	0.000	0.000	0.000
16	A	22	HIS	0	-0.090	-0.059	20.965	-0.398	-0.398	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.014	-0.001	15.235	-0.048	-0.048	0.000	0.000	0.000	0.000
18	A	24	ALA	0	0.010	0.005	16.039	-1.222	-1.222	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.927	0.959	17.115	24.977	24.977	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.005	0.011	18.911	0.160	0.160	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.004	0.002	12.561	-0.462	-0.462	0.000	0.000	0.000	0.000
22	A	28	VAL	0	0.010	0.002	15.289	-1.095	-1.095	0.000	0.000	0.000	0.000
23	A	29	ALA	0	-0.039	-0.016	16.586	0.302	0.302	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.063	-0.036	15.893	1.146	1.146	0.000	0.000	0.000	0.000
25	A	31	GLY	0	-0.030	-0.007	15.433	-0.593	-0.593	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.799	-0.871	9.730	-56.918	-56.918	0.000	0.000	0.000	0.000
27	A	33	GLU	-1	-0.872	-0.943	7.514	-60.818	-60.818	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.045	0.025	9.534	-4.548	-4.548	0.000	0.000	0.000	0.000
29	A	35	THR	0	-0.037	-0.011	9.921	1.308	1.308	0.000	0.000	0.000	0.000
30	A	36	VAL	0	0.032	0.033	12.352	-1.157	-1.157	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.015	-0.005	13.541	-0.163	-0.163	0.000	0.000	0.000	0.000
32	A	38	ASP	-1	-0.810	-0.943	15.811	-27.567	-27.567	0.000	0.000	0.000	0.000
33	A	39	ASP	-1	-0.759	-0.848	19.444	-26.391	-26.391	0.000	0.000	0.000	0.000
34	A	40	LEU	0	-0.030	-0.011	21.868	1.091	1.091	0.000	0.000	0.000	0.000
35	A	41	ARG	1	0.726	0.831	22.387	26.626	26.626	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.090	-0.048	26.456	0.985	0.985	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.057	0.025	27.411	-0.710	-0.710	0.000	0.000	0.000	0.000
38	A	44	PRO	0	-0.007	0.013	25.789	0.306	0.306	0.000	0.000	0.000	0.000
39	A	45	MET	0	0.006	0.004	27.923	0.503	0.503	0.000	0.000	0.000	0.000
40	A	46	ILE	0	-0.026	-0.010	26.966	0.809	0.809	0.000	0.000	0.000	0.000
41	A	47	PRO	0	0.058	0.028	26.957	-0.673	-0.673	0.000	0.000	0.000	0.000
42	A	48	PRO	0	0.040	0.020	21.957	-0.138	-0.138	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.880	-0.917	21.821	-27.065	-27.065	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.013	-0.014	20.858	0.043	0.043	0.000	0.000	0.000	0.000
45	A	51	THR	0	-0.091	-0.065	18.461	-1.453	-1.453	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.038	0.017	15.038	-2.095	-2.095	0.000	0.000	0.000	0.000
47	A	53	LYS	1	0.875	0.940	10.144	54.024	54.024	0.000	0.000	0.000	0.000
48	A	54	PHE	0	0.018	0.007	14.974	-1.985	-1.985	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.053	-0.029	11.980	-0.624	-0.624	0.000	0.000	0.000	0.000
50	A	56	GLU	-1	-0.881	-0.943	16.616	-25.737	-25.737	0.000	0.000	0.000	0.000
51	A	57	LYS	1	0.823	0.898	13.215	41.254	41.254	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.041	0.023	17.924	-1.195	-1.195	0.000	0.000	0.000	0.000
53	A	59	VAL	0	-0.016	-0.016	13.942	-1.632	-1.632	0.000	0.000	0.000	0.000
54	A	60	LEU	0	-0.011	-0.011	14.694	-2.327	-2.327	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.889	-0.941	16.393	-29.038	-29.038	0.000	0.000	0.000	0.000
56	A	62	LEU	0	-0.058	-0.005	9.355	-1.510	-1.510	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.869	-0.954	11.085	-40.979	-40.979	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.839	-0.925	7.094	-57.203	-57.203	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.919	0.958	5.993	33.992	33.992	0.000	0.000	0.000	0.000
60	A	66	ASP	-1	-0.798	-0.876	7.269	-53.102	-53.102	0.000	0.000	0.000	0.000
67	A	73	VAL	0	0.024	0.013	6.896	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	74	TYR	0	-0.010	-0.024	9.730	1.803	1.803	0.000	0.000	0.000	0.000
69	A	75	HIS	0	0.037	0.017	13.458	-1.203	-1.203	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.013	-0.005	15.075	2.031	2.031	0.000	0.000	0.000	0.000
71	A	77	ALA	0	-0.021	0.006	17.660	1.827	1.827	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.023	-0.041	19.439	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	79	HIS	0	0.001	0.025	22.674	0.573	0.573	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.929	0.961	25.771	21.483	21.483	0.000	0.000	0.000	0.000
75	A	81	SER	0	-0.023	0.003	27.511	0.613	0.613	0.000	0.000	0.000	0.000
76	A	82	VAL	0	0.109	0.063	31.341	0.014	0.014	0.000	0.000	0.000	0.000
77	A	83	PRO	0	-0.001	0.005	33.427	0.176	0.176	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.911	0.929	32.495	18.607	18.607	0.000	0.000	0.000	0.000
79	A	85	SER	0	0.017	0.014	31.760	0.118	0.118	0.000	0.000	0.000	0.000
80	A	86	PHE	0	-0.001	-0.022	33.328	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	LYS	1	0.877	0.951	36.246	15.644	15.644	0.000	0.000	0.000	0.000
82	A	88	GLN	0	-0.035	-0.024	31.944	0.466	0.466	0.000	0.000	0.000	0.000
83	A	89	PRO	0	0.025	0.002	32.105	-0.647	-0.647	0.000	0.000	0.000	0.000
84	A	90	LEU	0	0.011	-0.002	30.867	-0.484	-0.484	0.000	0.000	0.000	0.000
85	A	91	ASP	-1	-0.754	-0.861	28.753	-19.997	-19.997	0.000	0.000	0.000	0.000
86	A	92	TYR	0	-0.110	-0.082	26.960	-0.864	-0.864	0.000	0.000	0.000	0.000
87	A	93	LEU	0	0.011	0.010	25.888	-0.609	-0.609	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.738	-0.848	22.313	-27.362	-27.362	0.000	0.000	0.000	0.000
89	A	95	ASN	0	-0.044	-0.021	21.211	-1.886	-1.886	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.049	-0.022	20.438	-1.201	-1.201	0.000	0.000	0.000	0.000
91	A	97	ASP	-1	-0.886	-0.940	19.657	-26.766	-26.766	0.000	0.000	0.000	0.000
92	A	98	SER	0	0.000	-0.013	17.368	-2.027	-2.027	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.001	0.002	15.508	-2.454	-2.454	0.000	0.000	0.000	0.000
94	A	100	ARG	1	0.903	0.951	14.954	29.897	29.897	0.000	0.000	0.000	0.000
95	A	101	HIS	0	-0.012	-0.008	13.132	0.099	0.099	0.000	0.000	0.000	0.000
96	A	102	LEU	0	0.022	0.013	9.718	-3.031	-3.031	0.000	0.000	0.000	0.000
97	A	103	LEU	0	0.025	0.016	10.032	-5.112	-5.112	0.000	0.000	0.000	0.000
98	A	104	ALA	0	0.003	0.013	10.488	-2.899	-2.899	0.000	0.000	0.000	0.000
99	A	105	LEU	0	0.019	0.018	8.046	-2.925	-2.925	0.000	0.000	0.000	0.000
100	A	106	CYS	0	-0.063	-0.041	5.873	-8.665	-8.665	0.000	0.000	0.000	0.000
101	A	107	THR	0	-0.046	-0.024	6.030	-7.587	-7.587	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.075	-0.048	7.366	-3.667	-3.667	0.000	0.000	0.000	0.000
108	A	114	VAL	0	0.012	-0.002	7.896	-3.786	-3.786	0.000	0.000	0.000	0.000
109	A	115	VAL	0	0.013	0.020	10.628	3.107	3.107	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.008	-0.014	14.059	-0.425	-0.425	0.000	0.000	0.000	0.000
111	A	117	GLY	0	0.032	0.023	16.608	1.523	1.523	0.000	0.000	0.000	0.000
112	A	118	SER	0	-0.043	-0.051	19.731	0.786	0.786	0.000	0.000	0.000	0.000
113	A	119	THR	0	-0.057	-0.034	22.824	0.397	0.397	0.000	0.000	0.000	0.000
114	A	120	CYS	0	0.039	0.027	26.502	0.021	0.021	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.890	-0.970	29.791	-18.075	-18.075	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.038	-0.013	26.488	0.610	0.610	0.000	0.000	0.000	0.000
117	A	123	TYR	0	0.032	-0.001	28.596	0.111	0.111	0.000	0.000	0.000	0.000
118	A	124	GLY	0	-0.033	0.002	32.800	0.557	0.557	0.000	0.000	0.000	0.000
119	A	125	GLN	0	-0.065	-0.055	35.475	0.089	0.089	0.000	0.000	0.000	0.000
120	A	126	ALA	0	0.032	0.026	35.454	0.154	0.154	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.870	-0.928	37.388	-15.818	-15.818	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.045	-0.016	36.571	0.398	0.398	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.009	0.004	36.965	-0.502	-0.502	0.000	0.000	0.000	0.000
124	A	130	PRO	0	-0.049	-0.044	35.286	0.448	0.448	0.000	0.000	0.000	0.000
125	A	131	THR	0	0.002	-0.001	32.431	0.196	0.196	0.000	0.000	0.000	0.000
126	A	132	PRO	0	0.024	0.020	31.069	-0.690	-0.690	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.801	-0.898	25.509	-22.346	-22.346	0.000	0.000	0.000	0.000
128	A	134	ASP	-1	-0.936	-0.961	27.960	-19.974	-19.974	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.027	-0.018	30.000	0.739	0.739	0.000	0.000	0.000	0.000
130	A	136	PRO	0	-0.011	-0.006	31.198	-0.621	-0.621	0.000	0.000	0.000	0.000
131	A	137	LEU	0	-0.013	-0.016	27.583	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	138	SER	0	-0.028	-0.017	31.991	0.619	0.619	0.000	0.000	0.000	0.000
133	A	139	PRO	0	-0.017	-0.003	30.967	0.266	0.266	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.943	0.966	33.060	15.888	15.888	0.000	0.000	0.000	0.000
135	A	141	SER	0	0.000	0.011	33.059	0.304	0.304	0.000	0.000	0.000	0.000
136	A	142	PRO	0	0.027	0.008	32.305	-0.458	-0.458	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.004	0.016	26.012	-0.910	-0.910	0.000	0.000	0.000	0.000
138	A	144	ALA	0	0.031	0.044	28.095	-0.867	-0.867	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.020	0.004	28.472	-0.579	-0.579	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.037	-0.023	25.706	-0.777	-0.777	0.000	0.000	0.000	0.000
141	A	147	LYS	1	0.882	0.942	21.692	25.698	25.698	0.000	0.000	0.000	0.000
142	A	148	VAL	0	0.047	0.020	23.954	-0.815	-0.815	0.000	0.000	0.000	0.000
143	A	149	GLY	0	0.010	0.005	24.563	-0.470	-0.470	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.003	-0.004	17.700	-0.936	-0.936	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.735	-0.807	19.822	-25.894	-25.894	0.000	0.000	0.000	0.000
146	A	152	MET	0	-0.048	-0.016	21.364	-0.416	-0.416	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.028	-0.006	17.128	-0.582	-0.582	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.018	-0.004	16.638	-1.591	-1.591	0.000	0.000	0.000	0.000
149	A	155	GLY	0	0.016	0.007	17.444	-1.158	-1.158	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.040	-0.027	18.842	0.107	0.107	0.000	0.000	0.000	0.000
151	A	157	HIS	0	-0.028	-0.016	12.366	1.234	1.234	0.000	0.000	0.000	0.000
152	A	158	GLN	0	-0.063	-0.051	15.053	0.611	0.611	0.000	0.000	0.000	0.000
153	A	159	ARG	1	0.892	0.953	16.883	26.570	26.570	0.000	0.000	0.000	0.000
154	A	160	ALA	0	-0.006	0.016	14.557	1.034	1.034	0.000	0.000	0.000	0.000
155	A	161	SER	0	-0.036	-0.018	14.621	-0.841	-0.841	0.000	0.000	0.000	0.000
156	A	162	VAL	0	-0.052	-0.031	9.204	-0.392	-0.392	0.000	0.000	0.000	0.000
157	A	163	ALA	0	-0.002	0.029	6.285	0.744	0.744	0.000	0.000	0.000	0.000
158	A	164	PRO	0	-0.009	-0.011	7.818	-0.071	-0.071	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.805	-0.915	8.662	-40.363	-40.363	0.000	0.000	0.000	0.000
160	A	166	VAL	0	0.003	-0.009	10.897	-1.799	-1.799	0.000	0.000	0.000	0.000
161	A	167	GLY	0	0.031	0.029	13.417	2.284	2.284	0.000	0.000	0.000	0.000
162	A	168	ILE	0	-0.048	-0.021	16.199	-0.924	-0.924	0.000	0.000	0.000	0.000
163	A	169	VAL	0	0.030	0.009	18.567	0.895	0.895	0.000	0.000	0.000	0.000
164	A	170	ARG	1	0.785	0.847	20.883	23.212	23.212	0.000	0.000	0.000	0.000
165	A	171	PHE	0	-0.014	-0.004	20.296	0.513	0.513	0.000	0.000	0.000	0.000
166	A	172	PHE	0	0.041	0.019	25.855	0.673	0.673	0.000	0.000	0.000	0.000
167	A	173	ASN	0	-0.030	-0.024	28.807	-0.354	-0.354	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.019	0.010	25.401	0.291	0.291	0.000	0.000	0.000	0.000
169	A	175	TYR	0	0.000	0.006	28.730	0.407	0.407	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.035	0.005	30.187	-0.332	-0.332	0.000	0.000	0.000	0.000
171	A	177	PRO	0	0.032	0.020	30.240	0.007	0.007	0.000	0.000	0.000	0.000
172	A	178	GLY	0	0.009	0.016	28.815	-0.860	-0.860	0.000	0.000	0.000	0.000
173	A	179	GLU	-1	-0.908	-0.953	28.935	-21.055	-21.055	0.000	0.000	0.000	0.000
174	A	180	ARG	1	0.946	0.949	28.163	21.338	21.338	0.000	0.000	0.000	0.000
175	A	181	PRO	0	0.063	0.038	32.481	-0.090	-0.090	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.914	-0.953	32.460	-18.916	-18.916	0.000	0.000	0.000	0.000
177	A	183	ALA	0	-0.028	0.004	32.334	0.174	0.174	0.000	0.000	0.000	0.000
178	A	184	LEU	0	0.022	0.001	34.483	0.248	0.248	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.070	0.038	35.248	0.318	0.318	0.000	0.000	0.000	0.000
180	A	186	PRO	0	0.041	0.029	33.246	0.422	0.422	0.000	0.000	0.000	0.000
181	A	187	ARG	1	0.871	0.926	36.253	15.841	15.841	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.023	0.003	38.894	0.407	0.407	0.000	0.000	0.000	0.000
183	A	189	CYS	0	0.000	0.006	38.620	0.341	0.341	0.000	0.000	0.000	0.000
184	A	190	ALA	0	0.053	0.025	39.118	0.301	0.301	0.000	0.000	0.000	0.000
185	A	191	ASN	0	-0.092	-0.044	41.086	0.558	0.558	0.000	0.000	0.000	0.000
186	A	192	LEU	0	0.022	0.020	44.059	0.358	0.358	0.000	0.000	0.000	0.000
187	A	193	LEU	0	-0.012	-0.017	41.538	0.321	0.321	0.000	0.000	0.000	0.000
188	A	194	THR	0	-0.016	-0.017	43.700	0.260	0.260	0.000	0.000	0.000	0.000
189	A	195	ARG	1	0.837	0.918	45.006	13.859	13.859	0.000	0.000	0.000	0.000
190	A	196	ASN	0	-0.043	-0.013	48.482	0.168	0.168	0.000	0.000	0.000	0.000
191	A	197	GLU	-1	-0.899	-0.946	48.027	-12.744	-12.744	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.021	-0.029	44.830	-0.397	-0.397	0.000	0.000	0.000	0.000
193	A	199	PRO	0	-0.050	-0.028	43.726	0.151	0.151	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.013	0.014	44.610	-0.347	-0.347	0.000	0.000	0.000	0.000
195	A	201	GLU	-1	-0.821	-0.875	40.915	-15.207	-15.207	0.000	0.000	0.000	0.000
196	A	202	GLY	0	0.018	0.008	44.894	-0.196	-0.196	0.000	0.000	0.000	0.000
197	A	203	ASP	-1	-0.845	-0.926	47.496	-13.064	-13.064	0.000	0.000	0.000	0.000
198	A	204	GLY	0	0.036	0.021	45.624	0.180	0.180	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.876	-0.930	45.573	-13.254	-13.254	0.000	0.000	0.000	0.000
200	A	206	GLN	0	-0.094	-0.033	41.474	0.087	0.087	0.000	0.000	0.000	0.000
201	A	207	ARG	1	0.862	0.916	40.799	14.440	14.440	0.000	0.000	0.000	0.000
202	A	208	ARG	1	0.781	0.874	35.287	16.488	16.488	0.000	0.000	0.000	0.000
203	A	209	ASP	-1	-0.707	-0.808	32.911	-18.565	-18.565	0.000	0.000	0.000	0.000
204	A	210	PHE	0	0.033	0.006	32.814	-0.516	-0.516	0.000	0.000	0.000	0.000
205	A	211	THR	0	-0.050	-0.039	27.935	-0.182	-0.182	0.000	0.000	0.000	0.000
206	A	212	TYR	0	0.067	0.043	29.621	-0.309	-0.309	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.010	-0.003	24.001	-0.661	-0.661	0.000	0.000	0.000	0.000
208	A	214	THR	0	0.034	0.018	24.903	-0.806	-0.806	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.780	-0.879	24.401	-22.011	-22.011	0.000	0.000	0.000	0.000
210	A	216	VAL	0	-0.052	-0.025	22.678	-0.691	-0.691	0.000	0.000	0.000	0.000
211	A	217	VAL	0	0.000	-0.005	19.533	-1.343	-1.343	0.000	0.000	0.000	0.000
212	A	218	ASP	-1	-0.807	-0.885	19.603	-26.786	-26.786	0.000	0.000	0.000	0.000
213	A	219	LYS	1	0.856	0.926	20.119	21.700	21.700	0.000	0.000	0.000	0.000
214	A	220	LEU	0	0.005	0.002	17.185	-1.135	-1.135	0.000	0.000	0.000	0.000
215	A	221	VAL	0	0.020	0.024	15.434	-2.556	-2.556	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.042	-0.011	15.428	-1.822	-1.822	0.000	0.000	0.000	0.000
217	A	223	LEU	0	0.029	0.009	15.191	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	224	ALA	0	-0.012	0.000	11.197	-2.533	-2.533	0.000	0.000	0.000	0.000
219	A	225	ASN	0	-0.055	-0.041	10.808	-3.146	-3.146	0.000	0.000	0.000	0.000
220	A	226	ARG	1	0.927	0.990	13.000	30.955	30.955	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.001	-0.010	13.842	-2.168	-2.168	0.000	0.000	0.000	0.000
222	A	228	LEU	0	-0.051	-0.017	12.027	1.700	1.700	0.000	0.000	0.000	0.000
223	A	229	PRO	0	-0.026	0.002	15.883	0.681	0.681	0.000	0.000	0.000	0.000
224	A	230	SER	0	0.035	0.003	18.410	-0.986	-0.986	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.011	0.001	19.434	-0.476	-0.476	0.000	0.000	0.000	0.000
226	A	232	VAL	0	-0.026	-0.003	20.717	0.473	0.473	0.000	0.000	0.000	0.000
227	A	233	ASN	0	-0.013	-0.001	23.374	-0.647	-0.647	0.000	0.000	0.000	0.000
228	A	234	PHE	0	-0.024	-0.031	20.036	-0.186	-0.186	0.000	0.000	0.000	0.000
229	A	235	GLY	0	0.013	0.002	25.610	0.285	0.285	0.000	0.000	0.000	0.000
230	A	236	SER	0	-0.058	-0.057	29.171	-0.179	-0.179	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.064	0.036	32.012	0.115	0.115	0.000	0.000	0.000	0.000
232	A	238	GLN	0	-0.081	-0.036	34.177	0.978	0.978	0.000	0.000	0.000	0.000
233	A	239	SER	0	-0.018	-0.031	36.378	-0.238	-0.238	0.000	0.000	0.000	0.000
234	A	240	LEU	0	-0.009	-0.004	38.654	0.441	0.441	0.000	0.000	0.000	0.000
235	A	241	SER	0	0.009	-0.004	40.333	-0.240	-0.240	0.000	0.000	0.000	0.000
236	A	242	VAL	0	0.000	0.001	40.934	-0.134	-0.134	0.000	0.000	0.000	0.000
237	A	243	ASN	0	0.016	-0.033	42.864	-0.041	-0.041	0.000	0.000	0.000	0.000
238	A	244	ASP	-1	-0.839	-0.896	43.271	-13.672	-13.672	0.000	0.000	0.000	0.000
239	A	245	VAL	0	-0.023	-0.008	39.358	0.011	0.011	0.000	0.000	0.000	0.000
240	A	246	ILE	0	-0.023	-0.012	42.393	0.048	0.048	0.000	0.000	0.000	0.000
241	A	247	ARG	1	0.878	0.922	45.451	13.192	13.192	0.000	0.000	0.000	0.000
242	A	248	ILE	0	0.004	0.008	41.624	0.196	0.196	0.000	0.000	0.000	0.000
243	A	249	LEU	0	0.015	0.012	41.393	0.053	0.053	0.000	0.000	0.000	0.000
244	A	250	GLN	0	-0.011	-0.011	45.384	0.185	0.185	0.000	0.000	0.000	0.000
245	A	251	ALA	0	-0.050	-0.016	47.694	0.266	0.266	0.000	0.000	0.000	0.000
246	A	252	THR	0	-0.040	-0.006	45.190	0.050	0.050	0.000	0.000	0.000	0.000
247	A	253	SER	0	0.001	-0.012	47.943	0.148	0.148	0.000	0.000	0.000	0.000
248	A	254	PRO	0	-0.002	-0.005	50.152	0.033	0.033	0.000	0.000	0.000	0.000
249	A	255	ALA	0	-0.020	-0.004	53.361	0.170	0.170	0.000	0.000	0.000	0.000
250	A	256	ALA	0	0.002	0.023	49.369	0.045	0.045	0.000	0.000	0.000	0.000
251	A	257	GLU	-1	-0.915	-0.953	51.470	-11.806	-11.806	0.000	0.000	0.000	0.000
252	A	258	VAL	0	0.003	-0.005	49.251	-0.314	-0.314	0.000	0.000	0.000	0.000
253	A	259	ALA	0	0.037	0.028	49.023	0.191	0.191	0.000	0.000	0.000	0.000
254	A	260	ARG	1	0.850	0.910	48.929	12.243	12.243	0.000	0.000	0.000	0.000
255	A	261	LYS	1	0.891	0.944	45.772	13.208	13.208	0.000	0.000	0.000	0.000
256	A	262	GLN	0	0.037	0.015	46.244	0.209	0.209	0.000	0.000	0.000	0.000
257	A	263	PRO	0	0.041	0.022	45.322	-0.316	-0.316	0.000	0.000	0.000	0.000
258	A	264	ARG	1	0.858	0.914	36.226	16.320	16.320	0.000	0.000	0.000	0.000
259	A	265	PRO	0	0.005	0.007	40.137	0.218	0.218	0.000	0.000	0.000	0.000
260	A	266	ASN	0	-0.049	-0.048	38.698	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.799	-0.871	39.604	-16.186	-16.186	0.000	0.000	0.000	0.000
262	A	268	ILE	0	-0.043	-0.014	36.285	0.280	0.280	0.000	0.000	0.000	0.000
263	A	269	THR	0	0.018	0.011	39.709	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.814	-0.891	38.903	-15.316	-15.316	0.000	0.000	0.000	0.000
265	A	271	PHE	0	-0.009	0.008	33.805	-0.191	-0.191	0.000	0.000	0.000	0.000
266	A	272	ARG	1	0.885	0.917	35.172	16.251	16.251	0.000	0.000	0.000	0.000
267	A	273	ALA	0	-0.003	0.011	30.332	-0.077	-0.077	0.000	0.000	0.000	0.000
268	A	274	ASP	-1	-0.836	-0.902	31.526	-18.452	-18.452	0.000	0.000	0.000	0.000
269	A	275	THR	0	0.026	0.000	29.402	-0.695	-0.695	0.000	0.000	0.000	0.000
270	A	276	ALA	0	0.031	0.027	29.286	-0.541	-0.541	0.000	0.000	0.000	0.000
271	A	277	LEU	0	-0.046	-0.014	24.269	-0.224	-0.224	0.000	0.000	0.000	0.000
272	A	278	GLN	0	0.071	0.028	24.494	-1.126	-1.126	0.000	0.000	0.000	0.000
273	A	279	THR	0	-0.014	-0.026	24.817	-0.772	-0.772	0.000	0.000	0.000	0.000
274	A	280	ARG	1	0.909	0.968	26.424	21.362	21.362	0.000	0.000	0.000	0.000
275	A	281	GLN	0	-0.036	-0.008	20.808	0.527	0.527	0.000	0.000	0.000	0.000
276	A	282	ILE	0	-0.037	-0.031	19.544	-1.183	-1.183	0.000	0.000	0.000	0.000
277	A	283	GLY	0	-0.017	0.013	22.131	0.009	0.009	0.000	0.000	0.000	0.000
278	A	284	GLU	-1	-0.946	-0.979	25.680	-19.352	-19.352	0.000	0.000	0.000	0.000
279	A	285	ARG	1	0.760	0.853	24.833	22.759	22.759	0.000	0.000	0.000	0.000
280	A	286	SER	0	0.000	-0.005	29.141	0.174	0.174	0.000	0.000	0.000	0.000
281	A	287	GLY	0	0.006	0.012	31.669	0.437	0.437	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.033	0.008	30.463	-0.370	-0.370	0.000	0.000	0.000	0.000
283	A	289	ILE	0	-0.108	-0.048	30.991	0.534	0.534	0.000	0.000	0.000	0.000
284	A	290	GLY	0	0.055	0.039	33.330	-0.131	-0.131	0.000	0.000	0.000	0.000
285	A	291	ILE	0	-0.034	-0.017	36.140	-0.256	-0.256	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.809	-0.928	37.782	-15.829	-15.829	0.000	0.000	0.000	0.000
287	A	293	GLU	-1	-0.907	-0.953	36.165	-16.880	-16.880	0.000	0.000	0.000	0.000
288	A	294	GLY	0	0.045	0.017	34.716	-0.161	-0.161	0.000	0.000	0.000	0.000
289	A	295	ILE	0	-0.027	-0.011	35.349	-0.272	-0.272	0.000	0.000	0.000	0.000
290	A	296	ARG	1	0.855	0.931	37.988	15.863	15.863	0.000	0.000	0.000	0.000
291	A	297	LEU	0	0.005	0.005	33.657	0.001	0.001	0.000	0.000	0.000	0.000
292	A	298	THR	0	-0.056	-0.058	34.382	-0.465	-0.465	0.000	0.000	0.000	0.000
293	A	299	LEU	0	0.028	-0.001	35.663	-0.057	-0.057	0.000	0.000	0.000	0.000
294	A	300	GLU	-1	-0.827	-0.901	38.213	-15.543	-15.543	0.000	0.000	0.000	0.000
295	A	301	TRP	0	0.019	0.011	31.656	-0.137	-0.137	0.000	0.000	0.000	0.000
296	A	302	TRP	0	0.002	-0.015	34.981	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	303	GLN	0	-0.010	-0.011	38.119	0.115	0.115	0.000	0.000	0.000	0.000
298	A	304	SER	0	-0.116	-0.054	36.669	0.095	0.095	0.000	0.000	0.000	0.000
299	A	305	ARG	1	0.815	0.909	32.489	17.954	17.954	0.000	0.000	0.000	0.000
300	A	306	ASP	-1	-0.857	-0.920	38.814	-14.628	-14.628	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.064	-0.051	41.015	-0.141	-0.141	0.000	0.000	0.000	0.000
302	A	308	ASP	-1	-0.966	-0.968	40.892	-15.490	-15.490	0.000	0.000	0.000	0.000
303	A	309	ASP	-1	-1.011	-0.999	38.268	-16.444	-16.444	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)