FMO DATABASE

FMODB ID: Y9562

Calculation Name: 1VRW-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,4-dihydronicotinamide adenine dinucleotide

Ligand 3-letter code: NAI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VRW

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BH77

Base Structure: X-ray

Registration Date: 2025-10-03

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	289
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4180130.062713
FMO2-HF: Nuclear repulsion	4065652.377332
FMO2-HF: Total energy	-114477.685382
FMO2-MP2: Total energy	-114810.149491

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:97:GLU)

Summations of interaction energy for fragment #1(A:97:GLU)

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.
-35.536	-35.009	15.427	-8.3	-7.652	0.098

Interaction energy analysis for fragmet #1(A:97:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : 0.000

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	99	ILE	0	0.015	0.002	2.639	6.579	8.517	0.181	-0.566	-1.553	-0.001
29	A	125	LYS	1	0.816	0.906	1.752	-63.391	-64.916	15.247	-7.705	-6.016	0.099
161	A	257	LYS	1	0.917	0.972	4.321	17.133	17.247	-0.001	-0.029	-0.083	0.000
4	A	100	CYS	0	-0.021	-0.002	5.865	-1.145	-1.145	0.000	0.000	0.000	0.000
5	A	101	PHE	0	0.028	0.024	9.662	0.788	0.788	0.000	0.000	0.000	0.000
6	A	102	ILE	0	0.003	-0.010	12.555	-0.248	-0.248	0.000	0.000	0.000	0.000
7	A	103	ALA	0	0.036	0.038	15.742	0.195	0.195	0.000	0.000	0.000	0.000
8	A	104	GLY	0	-0.017	-0.011	18.881	-0.082	-0.082	0.000	0.000	0.000	0.000
9	A	105	ILE	0	-0.042	-0.014	17.667	0.021	0.021	0.000	0.000	0.000	0.000
10	A	106	GLY	0	0.018	-0.010	21.644	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	107	ASP	-1	-0.909	-0.956	24.058	0.531	0.531	0.000	0.000	0.000	0.000
12	A	108	THR	0	-0.018	-0.027	21.666	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	109	ASN	0	-0.027	-0.008	23.577	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	110	GLY	0	0.005	0.006	24.414	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	111	TYR	0	0.035	-0.019	22.255	0.080	0.080	0.000	0.000	0.000	0.000
16	A	112	GLY	0	0.034	0.024	19.014	0.019	0.019	0.000	0.000	0.000	0.000
17	A	113	TRP	0	0.023	0.004	17.736	0.158	0.158	0.000	0.000	0.000	0.000
18	A	114	GLY	0	0.035	0.017	18.075	0.166	0.166	0.000	0.000	0.000	0.000
19	A	115	ILE	0	0.017	-0.003	15.071	0.034	0.034	0.000	0.000	0.000	0.000
20	A	116	ALA	0	0.028	0.015	13.652	0.014	0.014	0.000	0.000	0.000	0.000
21	A	117	LYS	1	0.901	0.962	13.290	-0.796	-0.796	0.000	0.000	0.000	0.000
22	A	118	GLU	-1	-0.847	-0.914	14.710	0.873	0.873	0.000	0.000	0.000	0.000
23	A	119	LEU	0	-0.024	-0.008	10.405	-0.203	-0.203	0.000	0.000	0.000	0.000
24	A	120	SER	0	-0.001	-0.014	10.081	0.567	0.567	0.000	0.000	0.000	0.000
25	A	121	LYS	1	0.748	0.859	11.000	-0.270	-0.270	0.000	0.000	0.000	0.000
26	A	122	ARG	1	0.874	0.946	9.438	0.838	0.838	0.000	0.000	0.000	0.000
27	A	123	ASN	0	-0.043	-0.017	6.268	-0.169	-0.169	0.000	0.000	0.000	0.000
28	A	124	VAL	0	0.005	0.008	4.859	5.483	5.483	0.000	0.000	0.000	0.000
30	A	126	ILE	0	0.003	0.001	6.574	-2.531	-2.531	0.000	0.000	0.000	0.000
31	A	127	ILE	0	0.026	0.018	8.783	0.480	0.480	0.000	0.000	0.000	0.000
32	A	128	PHE	0	-0.005	-0.013	11.959	-0.383	-0.383	0.000	0.000	0.000	0.000
33	A	129	GLY	0	0.053	0.022	15.747	0.005	0.005	0.000	0.000	0.000	0.000
34	A	130	ILE	0	-0.053	-0.021	18.354	-0.051	-0.051	0.000	0.000	0.000	0.000
35	A	131	TRP	0	0.019	0.005	21.448	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	132	PRO	0	0.033	0.010	24.807	0.056	0.056	0.000	0.000	0.000	0.000
37	A	133	PRO	0	-0.040	-0.018	26.696	0.044	0.044	0.000	0.000	0.000	0.000
38	A	134	VAL	0	-0.021	-0.017	25.661	0.011	0.011	0.000	0.000	0.000	0.000
39	A	135	TYR	0	0.008	0.012	20.116	0.020	0.020	0.000	0.000	0.000	0.000
40	A	136	ASN	0	0.036	-0.005	24.781	0.044	0.044	0.000	0.000	0.000	0.000
41	A	137	ILE	0	-0.012	0.003	26.993	0.044	0.044	0.000	0.000	0.000	0.000
42	A	138	PHE	0	0.045	0.025	19.256	0.040	0.040	0.000	0.000	0.000	0.000
43	A	139	MET	0	0.035	0.018	19.422	0.105	0.105	0.000	0.000	0.000	0.000
44	A	140	LYS	1	0.886	0.956	23.268	-0.641	-0.641	0.000	0.000	0.000	0.000
45	A	141	ASN	0	-0.011	-0.021	25.780	0.017	0.017	0.000	0.000	0.000	0.000
46	A	142	TYR	0	0.056	0.032	15.802	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	143	LYS	1	0.963	0.985	22.289	-1.067	-1.067	0.000	0.000	0.000	0.000
48	A	144	ASN	0	-0.110	-0.063	23.555	-0.072	-0.072	0.000	0.000	0.000	0.000
49	A	145	GLY	0	0.109	0.058	23.465	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	146	LYS	1	0.865	0.930	24.546	-0.839	-0.839	0.000	0.000	0.000	0.000
51	A	147	PHE	0	0.035	0.017	21.141	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	148	ASP	-1	-0.815	-0.900	20.948	1.834	1.834	0.000	0.000	0.000	0.000
53	A	149	ASN	0	0.038	0.014	21.096	0.166	0.166	0.000	0.000	0.000	0.000
54	A	150	ASP	-1	-0.822	-0.890	21.766	1.008	1.008	0.000	0.000	0.000	0.000
55	A	151	MET	0	-0.047	-0.024	17.074	0.103	0.103	0.000	0.000	0.000	0.000
56	A	152	ILE	0	-0.003	0.018	16.963	0.347	0.347	0.000	0.000	0.000	0.000
57	A	153	ILE	0	-0.041	-0.028	13.569	-0.201	-0.201	0.000	0.000	0.000	0.000
58	A	154	ASP	-1	-0.785	-0.902	17.683	1.135	1.135	0.000	0.000	0.000	0.000
59	A	155	LYS	1	0.881	0.943	14.631	-1.439	-1.439	0.000	0.000	0.000	0.000
60	A	156	ASP	-1	-0.863	-0.926	17.106	2.044	2.044	0.000	0.000	0.000	0.000
61	A	157	LYS	1	0.863	0.938	12.206	-2.619	-2.619	0.000	0.000	0.000	0.000
62	A	158	LYS	1	0.844	0.912	14.215	-2.480	-2.480	0.000	0.000	0.000	0.000
63	A	159	MET	0	-0.029	-0.015	12.719	0.515	0.515	0.000	0.000	0.000	0.000
64	A	160	ASN	0	-0.018	-0.005	6.598	-1.075	-1.075	0.000	0.000	0.000	0.000
65	A	161	ILE	0	-0.032	-0.019	9.434	0.349	0.349	0.000	0.000	0.000	0.000
66	A	162	LEU	0	-0.016	0.000	6.444	0.339	0.339	0.000	0.000	0.000	0.000
67	A	163	ASP	-1	-0.755	-0.868	9.811	1.463	1.463	0.000	0.000	0.000	0.000
68	A	164	MET	0	-0.059	-0.029	13.254	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	165	LEU	0	0.029	0.026	14.423	-0.092	-0.092	0.000	0.000	0.000	0.000
70	A	166	PRO	0	-0.029	0.006	18.211	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	167	PHE	0	0.054	-0.006	19.770	-0.056	-0.056	0.000	0.000	0.000	0.000
72	A	168	ASP	-1	-0.778	-0.868	21.911	0.121	0.121	0.000	0.000	0.000	0.000
73	A	169	ALA	0	-0.012	-0.001	24.057	-0.045	-0.045	0.000	0.000	0.000	0.000
74	A	170	SER	0	-0.084	-0.069	25.068	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	171	PHE	0	0.015	0.015	26.931	0.003	0.003	0.000	0.000	0.000	0.000
76	A	172	ASP	-1	-0.762	-0.844	25.597	-0.335	-0.335	0.000	0.000	0.000	0.000
77	A	173	THR	0	-0.017	-0.036	24.728	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	174	ALA	0	0.040	0.013	26.461	0.038	0.038	0.000	0.000	0.000	0.000
79	A	175	ASN	0	-0.061	-0.029	27.880	0.024	0.024	0.000	0.000	0.000	0.000
80	A	176	ASP	-1	-0.838	-0.901	29.539	-0.200	-0.200	0.000	0.000	0.000	0.000
81	A	177	ILE	0	-0.091	-0.030	30.329	0.017	0.017	0.000	0.000	0.000	0.000
82	A	178	ASP	-1	-0.776	-0.865	32.309	0.045	0.045	0.000	0.000	0.000	0.000
83	A	179	GLU	-1	-0.862	-0.960	35.505	0.075	0.075	0.000	0.000	0.000	0.000
84	A	180	GLU	-1	-0.986	-0.976	37.911	0.103	0.103	0.000	0.000	0.000	0.000
85	A	181	THR	0	-0.093	-0.097	32.572	0.033	0.033	0.000	0.000	0.000	0.000
86	A	182	LYS	1	0.930	0.982	32.631	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	183	ASN	0	-0.009	0.004	34.533	0.006	0.006	0.000	0.000	0.000	0.000
88	A	184	ASN	0	0.037	0.033	34.021	0.048	0.048	0.000	0.000	0.000	0.000
89	A	185	LYS	1	0.946	0.961	34.068	-0.320	-0.320	0.000	0.000	0.000	0.000
90	A	186	ARG	1	0.820	0.899	30.353	-0.402	-0.402	0.000	0.000	0.000	0.000
91	A	187	TYR	0	0.009	-0.013	28.530	0.050	0.050	0.000	0.000	0.000	0.000
92	A	188	ASN	0	0.020	0.008	29.883	0.002	0.002	0.000	0.000	0.000	0.000
93	A	189	MET	0	-0.062	-0.013	27.720	0.006	0.006	0.000	0.000	0.000	0.000
94	A	190	LEU	0	-0.059	-0.028	24.702	0.074	0.074	0.000	0.000	0.000	0.000
95	A	191	GLN	0	0.047	0.014	23.983	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	192	ASN	0	-0.031	-0.025	21.033	0.008	0.008	0.000	0.000	0.000	0.000
97	A	193	TYR	0	0.033	0.023	20.998	0.026	0.026	0.000	0.000	0.000	0.000
98	A	194	THR	0	-0.043	-0.035	22.910	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	195	ILE	0	-0.027	-0.024	20.728	0.008	0.008	0.000	0.000	0.000	0.000
100	A	196	GLU	-1	-0.908	-0.959	19.913	-0.461	-0.461	0.000	0.000	0.000	0.000
101	A	197	ASP	-1	-0.858	-0.894	19.773	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	198	VAL	0	-0.024	-0.017	17.073	0.047	0.047	0.000	0.000	0.000	0.000
103	A	199	ALA	0	0.004	0.017	15.283	0.028	0.028	0.000	0.000	0.000	0.000
104	A	200	ASN	0	0.033	0.003	14.904	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	201	LEU	0	-0.022	-0.006	15.223	0.033	0.033	0.000	0.000	0.000	0.000
106	A	202	ILE	0	0.002	-0.011	10.298	0.208	0.208	0.000	0.000	0.000	0.000
107	A	203	HIS	0	0.024	0.021	10.992	-0.331	-0.331	0.000	0.000	0.000	0.000
108	A	204	GLN	0	-0.056	-0.025	11.923	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	205	LYS	1	0.851	0.938	11.846	-1.307	-1.307	0.000	0.000	0.000	0.000
110	A	206	TYR	0	-0.062	-0.067	7.008	0.707	0.707	0.000	0.000	0.000	0.000
111	A	207	GLY	0	-0.002	0.027	6.680	-0.811	-0.811	0.000	0.000	0.000	0.000
112	A	208	LYS	1	0.843	0.905	7.469	2.819	2.819	0.000	0.000	0.000	0.000
113	A	209	ILE	0	0.010	0.010	6.430	-1.763	-1.763	0.000	0.000	0.000	0.000
114	A	210	ASN	0	-0.099	-0.094	5.717	-0.426	-0.426	0.000	0.000	0.000	0.000
115	A	211	MET	0	0.011	0.016	7.685	0.597	0.597	0.000	0.000	0.000	0.000
116	A	212	LEU	0	0.030	0.021	11.048	0.366	0.366	0.000	0.000	0.000	0.000
117	A	213	VAL	0	0.012	-0.002	14.178	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	214	HIS	0	-0.008	0.002	16.995	0.157	0.157	0.000	0.000	0.000	0.000
119	A	215	SER	0	0.011	-0.020	20.310	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	216	LEU	0	-0.035	-0.008	22.034	0.108	0.108	0.000	0.000	0.000	0.000
121	A	217	ALA	0	-0.005	-0.010	24.928	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	218	ASN	0	-0.038	-0.017	28.704	0.038	0.038	0.000	0.000	0.000	0.000
123	A	219	ALA	0	0.118	0.050	31.471	-0.034	-0.034	0.000	0.000	0.000	0.000
124	A	220	LYS	1	0.832	0.911	35.105	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	221	GLU	-1	-0.753	-0.833	37.929	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	222	VAL	0	0.007	0.010	36.058	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	223	GLN	0	0.031	0.021	38.932	0.001	0.001	0.000	0.000	0.000	0.000
128	A	224	LYS	1	0.852	0.934	42.038	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	225	ASP	-1	-0.767	-0.866	43.048	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	226	LEU	0	0.002	-0.012	41.944	0.001	0.001	0.000	0.000	0.000	0.000
131	A	227	LEU	0	-0.017	0.002	44.416	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	228	ASN	0	-0.042	-0.034	47.653	0.001	0.001	0.000	0.000	0.000	0.000
133	A	229	THR	0	-0.094	-0.048	41.354	0.013	0.013	0.000	0.000	0.000	0.000
134	A	230	SER	0	-0.039	-0.057	43.710	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	231	ARG	1	1.006	0.981	42.863	0.114	0.114	0.000	0.000	0.000	0.000
136	A	232	LYS	1	0.991	0.996	41.010	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	233	GLY	0	0.018	0.007	39.398	0.000	0.000	0.000	0.000	0.000	0.000
138	A	234	TYR	0	0.020	0.013	38.122	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	235	LEU	0	0.008	-0.001	37.220	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	236	ASP	-1	-0.832	-0.886	35.033	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	237	ALA	0	0.051	0.013	33.556	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	238	LEU	0	-0.011	0.000	32.503	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	239	SER	0	-0.020	0.003	31.487	-0.037	-0.037	0.000	0.000	0.000	0.000
144	A	240	LYS	1	0.882	0.917	28.922	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	241	SER	0	-0.012	0.002	27.708	0.003	0.003	0.000	0.000	0.000	0.000
146	A	242	SER	0	-0.028	-0.016	28.427	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	243	TYR	0	-0.024	-0.020	27.446	-0.067	-0.067	0.000	0.000	0.000	0.000
148	A	244	SER	0	0.044	0.007	24.767	-0.072	-0.072	0.000	0.000	0.000	0.000
149	A	245	LEU	0	-0.003	0.001	21.392	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	246	ILE	0	0.018	0.017	22.576	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	247	SER	0	-0.042	-0.045	23.796	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	248	LEU	0	0.004	-0.009	18.222	-0.044	-0.044	0.000	0.000	0.000	0.000
153	A	249	CYS	0	-0.064	-0.030	19.089	-0.151	-0.151	0.000	0.000	0.000	0.000
154	A	250	LYS	1	0.913	0.965	19.751	0.389	0.389	0.000	0.000	0.000	0.000
155	A	251	TYR	0	0.032	0.020	19.980	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	252	PHE	0	0.028	-0.009	13.724	-0.085	-0.085	0.000	0.000	0.000	0.000
157	A	253	VAL	0	-0.010	0.009	15.016	-0.310	-0.310	0.000	0.000	0.000	0.000
158	A	254	ASN	0	0.003	0.008	15.678	-0.323	-0.323	0.000	0.000	0.000	0.000
159	A	255	ILE	0	-0.071	-0.028	11.656	-0.153	-0.153	0.000	0.000	0.000	0.000
160	A	256	MET	0	-0.037	-0.003	10.994	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	258	PRO	0	0.062	0.026	10.794	0.222	0.222	0.000	0.000	0.000	0.000
163	A	259	GLN	0	-0.038	-0.013	11.728	-0.565	-0.565	0.000	0.000	0.000	0.000
164	A	260	SER	0	-0.040	-0.006	11.183	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	261	SER	0	-0.078	-0.042	12.239	0.556	0.556	0.000	0.000	0.000	0.000
166	A	262	ILE	0	0.041	0.015	13.923	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	263	ILE	0	-0.007	-0.004	16.746	0.065	0.065	0.000	0.000	0.000	0.000
168	A	264	SER	0	0.039	0.035	19.039	0.099	0.099	0.000	0.000	0.000	0.000
169	A	265	LEU	0	-0.012	0.006	20.859	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	266	THR	0	-0.010	-0.035	24.352	0.041	0.041	0.000	0.000	0.000	0.000
171	A	267	TYR	0	0.006	-0.005	28.021	0.032	0.032	0.000	0.000	0.000	0.000
172	A	268	HIS	0	0.096	0.060	31.198	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	269	ALA	0	-0.014	0.004	34.228	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	270	SER	0	-0.072	-0.057	32.766	0.015	0.015	0.000	0.000	0.000	0.000
175	A	271	GLN	0	-0.047	-0.028	33.953	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	272	LYS	1	0.909	0.955	37.442	0.207	0.207	0.000	0.000	0.000	0.000
177	A	273	VAL	0	0.019	0.017	39.478	0.007	0.007	0.000	0.000	0.000	0.000
178	A	274	VAL	0	0.041	0.015	38.069	0.007	0.007	0.000	0.000	0.000	0.000
179	A	275	PRO	0	-0.017	-0.027	41.286	0.003	0.003	0.000	0.000	0.000	0.000
180	A	276	GLY	0	0.040	0.012	41.772	0.014	0.014	0.000	0.000	0.000	0.000
181	A	277	TYR	0	-0.033	-0.002	31.857	0.001	0.001	0.000	0.000	0.000	0.000
182	A	278	GLY	0	0.052	0.030	38.680	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	279	GLY	0	-0.008	-0.011	38.529	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	280	GLY	0	-0.007	-0.013	38.480	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	281	MET	0	-0.019	-0.008	31.364	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	282	SER	0	0.037	0.024	34.538	-0.020	-0.020	0.000	0.000	0.000	0.000
187	A	283	SER	0	0.042	0.008	35.719	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	284	ALA	0	0.005	0.007	32.493	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	285	LYS	1	0.873	0.947	27.566	0.149	0.149	0.000	0.000	0.000	0.000
190	A	286	ALA	0	0.050	0.018	31.567	-0.040	-0.040	0.000	0.000	0.000	0.000
191	A	287	ALA	0	-0.041	-0.010	32.797	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	288	LEU	0	0.040	0.028	25.634	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	289	GLU	-1	-0.767	-0.825	27.925	-0.403	-0.403	0.000	0.000	0.000	0.000
194	A	290	SER	0	-0.030	-0.027	29.671	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	291	ASP	-1	-0.887	-0.947	28.018	-0.515	-0.515	0.000	0.000	0.000	0.000
196	A	292	THR	0	-0.041	-0.033	24.092	-0.091	-0.091	0.000	0.000	0.000	0.000
197	A	293	ARG	1	0.928	0.970	25.530	0.423	0.423	0.000	0.000	0.000	0.000
198	A	294	VAL	0	-0.004	0.000	27.748	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	295	LEU	0	0.011	-0.009	23.524	-0.053	-0.053	0.000	0.000	0.000	0.000
200	A	296	ALA	0	0.002	0.012	23.013	-0.115	-0.115	0.000	0.000	0.000	0.000
201	A	297	TYR	0	-0.030	-0.006	23.915	-0.104	-0.104	0.000	0.000	0.000	0.000
202	A	298	HIS	0	0.020	0.001	25.633	-0.106	-0.106	0.000	0.000	0.000	0.000
203	A	299	LEU	0	0.027	0.009	19.586	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	300	GLY	0	0.033	0.027	20.746	-0.180	-0.180	0.000	0.000	0.000	0.000
205	A	301	ARG	1	0.863	0.928	21.952	0.890	0.890	0.000	0.000	0.000	0.000
206	A	302	ASN	0	-0.036	-0.020	23.365	0.002	0.002	0.000	0.000	0.000	0.000
207	A	303	TYR	0	0.034	0.014	18.001	-0.029	-0.029	0.000	0.000	0.000	0.000
208	A	304	ASN	0	-0.061	-0.019	17.102	-0.511	-0.511	0.000	0.000	0.000	0.000
209	A	305	ILE	0	-0.024	-0.003	15.212	-0.328	-0.328	0.000	0.000	0.000	0.000
210	A	306	ARG	1	0.834	0.919	13.954	2.565	2.565	0.000	0.000	0.000	0.000
211	A	307	ILE	0	0.015	0.008	17.679	-0.068	-0.068	0.000	0.000	0.000	0.000
212	A	308	ASN	0	-0.031	-0.022	19.191	0.144	0.144	0.000	0.000	0.000	0.000
213	A	309	THR	0	-0.019	-0.011	21.882	0.043	0.043	0.000	0.000	0.000	0.000
214	A	310	ILE	0	0.012	0.007	19.892	-0.020	-0.020	0.000	0.000	0.000	0.000
215	A	311	SER	0	-0.027	-0.007	24.410	0.072	0.072	0.000	0.000	0.000	0.000
216	A	312	ALA	0	0.022	0.011	25.690	0.007	0.007	0.000	0.000	0.000	0.000
217	A	313	GLY	0	0.048	0.013	27.635	0.005	0.005	0.000	0.000	0.000	0.000
218	A	314	PRO	0	-0.042	-0.009	29.805	0.021	0.021	0.000	0.000	0.000	0.000
219	A	315	LEU	0	0.052	0.033	26.141	0.020	0.020	0.000	0.000	0.000	0.000
220	A	316	LYS	1	0.854	0.914	30.392	-0.227	-0.227	0.000	0.000	0.000	0.000
221	A	317	SER	0	0.022	0.014	28.044	0.038	0.038	0.000	0.000	0.000	0.000
222	A	318	ARG	1	0.977	0.980	29.421	-0.377	-0.377	0.000	0.000	0.000	0.000
223	A	319	ALA	0	-0.020	-0.016	29.458	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	320	ALA	0	0.032	0.013	31.161	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	321	THR	0	0.008	-0.012	32.992	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	322	ALA	0	-0.066	-0.027	34.779	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	323	ILE	0	-0.034	-0.008	34.013	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	324	ASN	0	-0.084	-0.043	37.939	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	325	LYS	0	0.092	0.065	41.135	0.014	0.014	0.000	0.000	0.000	0.000
230	A	366	TYR	0	-0.033	-0.052	43.502	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	367	THR	0	0.012	-0.012	39.786	0.009	0.009	0.000	0.000	0.000	0.000
232	A	368	PHE	0	0.042	0.022	35.714	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	369	ILE	0	-0.044	-0.020	33.225	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	370	ASP	-1	-0.794	-0.868	37.043	0.188	0.188	0.000	0.000	0.000	0.000
235	A	371	TYR	0	0.048	0.039	39.110	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	372	ALA	0	-0.009	-0.003	36.723	-0.010	-0.010	0.000	0.000	0.000	0.000
237	A	373	ILE	0	-0.031	-0.024	33.626	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	374	GLU	-1	-0.808	-0.870	36.724	0.081	0.081	0.000	0.000	0.000	0.000
239	A	375	TYR	0	0.030	0.012	40.003	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	376	SER	0	-0.025	-0.018	34.105	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	377	GLU	-1	-0.863	-0.928	35.248	0.166	0.166	0.000	0.000	0.000	0.000
242	A	378	LYS	1	0.842	0.929	38.010	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	379	TYR	0	0.017	-0.010	40.608	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	380	ALA	0	-0.036	-0.003	35.566	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	381	PRO	0	-0.023	-0.014	36.074	0.012	0.012	0.000	0.000	0.000	0.000
246	A	382	LEU	0	-0.047	-0.011	31.666	0.006	0.006	0.000	0.000	0.000	0.000
247	A	383	ARG	1	0.924	0.961	35.051	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	384	GLN	0	-0.044	-0.022	30.035	0.029	0.029	0.000	0.000	0.000	0.000
249	A	385	LYS	1	0.856	0.902	31.872	-0.228	-0.228	0.000	0.000	0.000	0.000
250	A	386	LEU	0	-0.014	0.019	27.582	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	387	LEU	0	-0.007	-0.006	25.361	0.048	0.048	0.000	0.000	0.000	0.000
252	A	388	SER	0	-0.016	-0.021	22.584	-0.045	-0.045	0.000	0.000	0.000	0.000
253	A	389	THR	0	0.038	0.004	20.072	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	390	ASP	-1	-0.795	-0.876	20.858	0.122	0.122	0.000	0.000	0.000	0.000
255	A	391	ILE	0	0.015	0.008	21.161	-0.095	-0.095	0.000	0.000	0.000	0.000
256	A	392	GLY	0	0.011	0.001	18.290	-0.115	-0.115	0.000	0.000	0.000	0.000
257	A	393	SER	0	-0.031	-0.021	17.064	-0.142	-0.142	0.000	0.000	0.000	0.000
258	A	394	VAL	0	0.026	0.013	17.738	-0.198	-0.198	0.000	0.000	0.000	0.000
259	A	395	ALA	0	0.017	-0.001	16.797	-0.206	-0.206	0.000	0.000	0.000	0.000
260	A	396	SER	0	-0.028	-0.017	13.402	-0.449	-0.449	0.000	0.000	0.000	0.000
261	A	397	PHE	0	-0.017	-0.011	13.376	-0.434	-0.434	0.000	0.000	0.000	0.000
262	A	398	LEU	0	0.030	0.014	15.120	-0.346	-0.346	0.000	0.000	0.000	0.000
263	A	399	LEU	0	-0.029	0.001	12.134	-0.226	-0.226	0.000	0.000	0.000	0.000
264	A	400	SER	0	-0.015	-0.007	10.548	-0.633	-0.633	0.000	0.000	0.000	0.000
265	A	401	ARG	1	0.933	0.931	10.083	4.699	4.699	0.000	0.000	0.000	0.000
266	A	402	GLU	-1	-0.886	-0.932	12.553	-2.011	-2.011	0.000	0.000	0.000	0.000
267	A	403	SER	0	-0.031	-0.002	15.093	0.225	0.225	0.000	0.000	0.000	0.000
268	A	404	ARG	1	0.940	0.960	15.502	2.276	2.276	0.000	0.000	0.000	0.000
269	A	405	ALA	0	-0.011	-0.004	17.147	0.016	0.016	0.000	0.000	0.000	0.000
270	A	406	ILE	0	-0.015	0.006	19.887	0.132	0.132	0.000	0.000	0.000	0.000
271	A	407	THR	0	0.039	0.012	19.893	-0.170	-0.170	0.000	0.000	0.000	0.000
272	A	408	GLY	0	0.030	0.012	22.118	0.087	0.087	0.000	0.000	0.000	0.000
273	A	409	GLN	0	-0.070	-0.036	24.076	0.151	0.151	0.000	0.000	0.000	0.000
274	A	410	THR	0	0.002	-0.006	25.006	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	411	ILE	0	-0.018	-0.009	22.954	0.024	0.024	0.000	0.000	0.000	0.000
276	A	412	TYR	0	0.017	-0.012	26.015	0.023	0.023	0.000	0.000	0.000	0.000
277	A	413	VAL	0	-0.038	-0.021	23.875	-0.019	-0.019	0.000	0.000	0.000	0.000
278	A	414	ASP	-1	-0.754	-0.882	27.329	-0.127	-0.127	0.000	0.000	0.000	0.000
279	A	415	ASN	0	0.010	0.014	30.192	0.004	0.004	0.000	0.000	0.000	0.000
280	A	416	GLY	0	0.052	0.027	32.102	0.003	0.003	0.000	0.000	0.000	0.000
281	A	417	LEU	0	0.003	-0.001	33.782	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	418	ASN	0	-0.093	-0.075	32.767	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	419	ILE	0	-0.021	-0.004	35.446	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	420	MET	0	-0.023	0.008	38.035	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	421	PHE	0	-0.067	-0.030	41.040	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	422	LEU	0	-0.022	-0.026	44.159	0.007	0.007	0.000	0.000	0.000	0.000
287	A	423	PRO	0	-0.030	0.002	45.114	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	424	ASP	-1	-0.941	-0.985	45.516	-0.041	-0.041	0.000	0.000	0.000	0.000
289	A	425	ASP	-2	-1.893	-1.924	48.327	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:97:GLU)