FMO DATABASE

FMODB ID: VZ551

Calculation Name: 7CMC-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7CMC

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4976927.814762
FMO2-HF: Nuclear repulsion	4849622.482166
FMO2-HF: Total energy	-127305.332596
FMO2-MP2: Total energy	-127682.451611

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:15:GLU)

Summations of interaction energy for fragment #1(A:15: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.
2.158	4.187	-0.019	-1.008	-1.002	-0.001

Interaction energy analysis for fragmet #1(A:15:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.104 / q_NPA : -0.056

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	17	VAL	0	-0.001	0.011	3.859	2.328	4.357	-0.019	-1.008	-1.002	-0.001
4	A	18	GLU	-1	-0.912	-0.951	6.288	-2.870	-2.870	0.000	0.000	0.000	0.000
5	A	19	VAL	0	-0.005	-0.001	7.832	1.157	1.157	0.000	0.000	0.000	0.000
6	A	20	LYS	1	0.869	0.935	11.058	0.708	0.708	0.000	0.000	0.000	0.000
7	A	21	GLY	0	0.047	0.030	13.783	0.156	0.156	0.000	0.000	0.000	0.000
8	A	22	PRO	0	-0.002	0.003	17.537	0.107	0.107	0.000	0.000	0.000	0.000
9	A	23	TRP	0	-0.070	-0.042	19.980	-0.196	-0.196	0.000	0.000	0.000	0.000
10	A	24	LEU	0	-0.011	-0.029	21.636	0.075	0.075	0.000	0.000	0.000	0.000
11	A	25	ASP	-1	-0.865	-0.901	25.124	-0.196	-0.196	0.000	0.000	0.000	0.000
12	A	26	ASP	-1	-0.953	-0.974	21.628	0.080	0.080	0.000	0.000	0.000	0.000
13	A	27	ALA	0	-0.082	-0.042	23.040	0.052	0.052	0.000	0.000	0.000	0.000
14	A	28	GLN	0	0.029	0.012	24.675	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	29	SER	0	-0.009	-0.005	26.680	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	30	LEU	0	0.025	0.005	26.382	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	31	GLU	-1	-0.804	-0.910	26.011	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	32	GLU	-1	-0.857	-0.916	22.085	0.065	0.065	0.000	0.000	0.000	0.000
19	A	33	VAL	0	-0.001	0.002	21.647	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	34	VAL	0	0.001	-0.020	21.671	-0.126	-0.126	0.000	0.000	0.000	0.000
21	A	35	SER	0	-0.077	-0.039	20.053	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	36	TYR	0	0.063	0.013	15.569	0.000	0.000	0.000	0.000	0.000	0.000
23	A	37	TYR	0	-0.016	-0.006	16.552	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	38	TYR	0	0.045	0.019	11.490	-0.335	-0.335	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.812	0.936	10.120	0.694	0.694	0.000	0.000	0.000	0.000
26	A	40	ILE	0	0.019	0.013	13.483	-0.191	-0.191	0.000	0.000	0.000	0.000
27	A	41	GLY	0	0.037	0.027	14.679	-0.235	-0.235	0.000	0.000	0.000	0.000
28	A	42	PHE	0	-0.004	-0.024	15.406	0.343	0.343	0.000	0.000	0.000	0.000
29	A	43	GLN	0	0.071	0.018	18.238	0.075	0.075	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.005	0.027	18.876	0.166	0.166	0.000	0.000	0.000	0.000
31	A	45	THR	0	-0.001	-0.013	14.312	0.095	0.095	0.000	0.000	0.000	0.000
32	A	46	HIS	0	-0.069	-0.035	17.286	-0.067	-0.067	0.000	0.000	0.000	0.000
33	A	47	LEU	0	0.019	0.005	19.897	0.146	0.146	0.000	0.000	0.000	0.000
34	A	48	GLY	0	0.027	0.010	18.143	0.147	0.147	0.000	0.000	0.000	0.000
35	A	49	ARG	1	0.934	0.974	13.902	1.369	1.369	0.000	0.000	0.000	0.000
36	A	50	ALA	0	0.007	0.000	18.682	0.146	0.146	0.000	0.000	0.000	0.000
37	A	51	ILE	0	0.005	-0.006	21.409	0.116	0.116	0.000	0.000	0.000	0.000
38	A	52	GLU	-1	-0.921	-0.965	15.929	-0.540	-0.540	0.000	0.000	0.000	0.000
39	A	53	ILE	0	-0.032	-0.012	20.104	0.124	0.124	0.000	0.000	0.000	0.000
40	A	54	TRP	0	0.028	0.000	22.225	0.055	0.055	0.000	0.000	0.000	0.000
41	A	55	ARG	1	0.914	0.951	21.164	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.903	0.969	19.618	-0.108	-0.108	0.000	0.000	0.000	0.000
43	A	57	VAL	0	-0.020	-0.023	23.576	0.042	0.042	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.802	-0.905	26.979	0.066	0.066	0.000	0.000	0.000	0.000
45	A	59	GLU	-1	-0.929	-0.962	24.201	0.553	0.553	0.000	0.000	0.000	0.000
46	A	60	LYS	1	0.833	0.905	24.585	-0.259	-0.259	0.000	0.000	0.000	0.000
47	A	61	ARG	1	0.770	0.861	28.790	0.001	0.001	0.000	0.000	0.000	0.000
48	A	62	GLU	-1	-0.937	-0.975	31.300	0.198	0.198	0.000	0.000	0.000	0.000
49	A	63	ARG	1	0.835	0.924	29.365	-0.336	-0.336	0.000	0.000	0.000	0.000
50	A	64	GLY	0	0.002	0.016	32.296	0.018	0.018	0.000	0.000	0.000	0.000
51	A	65	GLU	-1	-0.905	-0.951	28.242	0.343	0.343	0.000	0.000	0.000	0.000
52	A	66	GLU	-1	-0.844	-0.923	32.569	0.028	0.028	0.000	0.000	0.000	0.000
53	A	67	ILE	0	-0.038	-0.012	27.897	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	68	ARG	1	0.812	0.893	32.209	0.018	0.018	0.000	0.000	0.000	0.000
55	A	69	VAL	0	0.000	-0.002	31.470	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	70	PHE	0	-0.013	-0.015	33.628	0.007	0.007	0.000	0.000	0.000	0.000
57	A	71	LEU	0	0.017	0.005	33.790	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	72	GLY	0	0.023	0.001	35.070	0.015	0.015	0.000	0.000	0.000	0.000
59	A	73	TYR	0	0.020	-0.004	35.804	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	74	THR	0	0.030	0.023	37.945	0.018	0.018	0.000	0.000	0.000	0.000
61	A	75	SER	0	0.038	0.013	40.345	0.002	0.002	0.000	0.000	0.000	0.000
62	A	76	ASN	0	0.080	0.047	39.991	0.031	0.031	0.000	0.000	0.000	0.000
63	A	77	ILE	0	-0.021	0.003	36.215	0.001	0.001	0.000	0.000	0.000	0.000
64	A	78	ILE	0	-0.007	0.012	39.733	0.014	0.014	0.000	0.000	0.000	0.000
65	A	79	SER	0	0.037	-0.019	43.102	0.010	0.010	0.000	0.000	0.000	0.000
66	A	80	SER	0	-0.026	-0.009	39.781	0.009	0.009	0.000	0.000	0.000	0.000
67	A	81	GLY	0	0.005	-0.013	41.085	0.019	0.019	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.020	-0.008	35.227	0.015	0.015	0.000	0.000	0.000	0.000
69	A	83	ARG	1	0.795	0.906	38.748	0.180	0.180	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.808	-0.916	41.809	-0.175	-0.175	0.000	0.000	0.000	0.000
71	A	85	ILE	0	-0.028	-0.003	34.983	0.021	0.021	0.000	0.000	0.000	0.000
72	A	86	ILE	0	-0.002	-0.002	36.514	0.016	0.016	0.000	0.000	0.000	0.000
73	A	87	ALA	0	0.006	0.007	38.916	0.019	0.019	0.000	0.000	0.000	0.000
74	A	88	TRP	0	-0.018	-0.008	34.500	0.018	0.018	0.000	0.000	0.000	0.000
75	A	89	LEU	0	0.002	-0.005	33.540	0.020	0.020	0.000	0.000	0.000	0.000
76	A	90	VAL	0	-0.005	0.009	37.508	0.018	0.018	0.000	0.000	0.000	0.000
77	A	91	LYS	1	0.844	0.928	40.553	0.029	0.029	0.000	0.000	0.000	0.000
78	A	92	GLU	-1	-0.877	-0.939	37.946	0.029	0.029	0.000	0.000	0.000	0.000
79	A	93	LYS	1	0.837	0.923	38.195	0.014	0.014	0.000	0.000	0.000	0.000
80	A	94	LYS	1	0.873	0.929	33.395	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	95	VAL	0	-0.051	-0.024	33.985	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	96	ASP	-1	-0.778	-0.852	36.305	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	97	VAL	0	-0.029	-0.019	38.092	0.007	0.007	0.000	0.000	0.000	0.000
84	A	98	ILE	0	0.007	0.015	38.303	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	99	VAL	0	-0.030	-0.012	39.530	0.008	0.008	0.000	0.000	0.000	0.000
86	A	100	THR	0	0.004	-0.015	40.163	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	101	THR	0	0.030	-0.009	42.579	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	102	ALA	0	0.054	0.024	45.196	0.007	0.007	0.000	0.000	0.000	0.000
89	A	103	GLY	0	0.073	0.037	47.387	0.011	0.011	0.000	0.000	0.000	0.000
90	A	104	GLY	0	-0.033	-0.017	44.397	0.006	0.006	0.000	0.000	0.000	0.000
91	A	105	VAL	0	0.009	0.001	45.240	0.013	0.013	0.000	0.000	0.000	0.000
92	A	106	GLU	-1	-0.763	-0.867	48.221	-0.206	-0.206	0.000	0.000	0.000	0.000
93	A	107	GLU	-1	-0.794	-0.887	47.134	-0.267	-0.267	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.720	-0.811	46.340	-0.154	-0.154	0.000	0.000	0.000	0.000
95	A	109	PHE	0	0.042	0.012	48.186	0.015	0.015	0.000	0.000	0.000	0.000
96	A	110	ILE	0	0.006	0.001	51.855	0.008	0.008	0.000	0.000	0.000	0.000
97	A	111	LYS	1	0.811	0.914	44.776	0.248	0.248	0.000	0.000	0.000	0.000
98	A	112	SER	0	-0.067	-0.034	50.726	0.009	0.009	0.000	0.000	0.000	0.000
99	A	113	LEU	0	-0.062	-0.013	52.491	0.011	0.011	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.854	0.913	54.501	0.142	0.142	0.000	0.000	0.000	0.000
101	A	115	PRO	0	0.010	0.027	51.357	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	116	PHE	0	0.030	0.001	47.494	0.001	0.001	0.000	0.000	0.000	0.000
103	A	117	ILE	0	-0.038	-0.023	50.168	0.009	0.009	0.000	0.000	0.000	0.000
104	A	118	LEU	0	-0.004	0.003	43.874	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	119	GLY	0	-0.005	-0.016	47.950	0.011	0.011	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.831	-0.927	47.405	-0.366	-0.366	0.000	0.000	0.000	0.000
107	A	121	TRP	0	-0.051	-0.045	39.083	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	122	GLU	-1	-0.964	-0.970	43.060	-0.454	-0.454	0.000	0.000	0.000	0.000
109	A	123	VAL	0	-0.084	-0.030	43.895	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	124	ASP	-1	-0.881	-0.928	46.859	-0.357	-0.357	0.000	0.000	0.000	0.000
111	A	125	ASP	-1	-0.812	-0.916	49.726	-0.307	-0.307	0.000	0.000	0.000	0.000
112	A	126	ALA	0	0.059	0.008	52.306	0.000	0.000	0.000	0.000	0.000	0.000
113	A	127	GLU	-1	-0.917	-0.962	55.168	-0.253	-0.253	0.000	0.000	0.000	0.000
114	A	128	LEU	0	0.013	-0.004	53.226	0.016	0.016	0.000	0.000	0.000	0.000
115	A	129	ARG	1	0.968	0.985	57.278	0.242	0.242	0.000	0.000	0.000	0.000
116	A	130	LYS	1	0.895	0.945	59.044	0.215	0.215	0.000	0.000	0.000	0.000
117	A	131	LYS	1	0.914	0.970	59.199	0.198	0.198	0.000	0.000	0.000	0.000
118	A	132	GLY	0	0.023	0.029	60.433	0.007	0.007	0.000	0.000	0.000	0.000
119	A	133	VAL	0	-0.064	-0.046	54.033	0.007	0.007	0.000	0.000	0.000	0.000
120	A	134	ASN	0	0.032	0.019	51.906	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	135	ARG	1	0.765	0.875	47.377	0.352	0.352	0.000	0.000	0.000	0.000
122	A	136	ILE	0	0.008	0.012	44.776	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	137	GLY	0	0.019	0.006	43.879	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	138	ASN	0	0.055	0.035	41.196	0.019	0.019	0.000	0.000	0.000	0.000
125	A	139	ILE	0	-0.045	-0.010	43.231	0.019	0.019	0.000	0.000	0.000	0.000
126	A	140	PHE	0	-0.023	0.013	47.161	0.003	0.003	0.000	0.000	0.000	0.000
127	A	141	VAL	0	0.014	0.003	50.364	0.012	0.012	0.000	0.000	0.000	0.000
128	A	142	PRO	0	-0.005	-0.013	52.976	0.001	0.001	0.000	0.000	0.000	0.000
129	A	143	ASN	0	0.079	0.023	56.709	0.002	0.002	0.000	0.000	0.000	0.000
130	A	144	ASP	-1	-0.812	-0.890	59.009	-0.156	-0.156	0.000	0.000	0.000	0.000
131	A	145	ARG	1	0.794	0.875	54.262	0.184	0.184	0.000	0.000	0.000	0.000
132	A	146	TYR	0	0.056	0.038	53.295	0.003	0.003	0.000	0.000	0.000	0.000
133	A	147	ILE	0	0.051	0.020	58.266	0.008	0.008	0.000	0.000	0.000	0.000
134	A	148	GLU	-1	-0.930	-0.962	59.183	-0.109	-0.109	0.000	0.000	0.000	0.000
135	A	149	PHE	0	0.028	-0.002	54.538	0.008	0.008	0.000	0.000	0.000	0.000
136	A	150	GLU	-1	-0.874	-0.949	58.669	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	151	LYS	1	0.843	0.918	61.567	0.126	0.126	0.000	0.000	0.000	0.000
138	A	152	TYR	0	-0.041	-0.012	59.117	0.009	0.009	0.000	0.000	0.000	0.000
139	A	153	MET	0	0.016	0.013	56.671	0.004	0.004	0.000	0.000	0.000	0.000
140	A	154	ILE	0	0.047	0.034	60.397	0.004	0.004	0.000	0.000	0.000	0.000
141	A	155	PRO	0	-0.015	-0.027	63.490	0.004	0.004	0.000	0.000	0.000	0.000
142	A	156	PHE	0	-0.035	0.002	56.599	0.006	0.006	0.000	0.000	0.000	0.000
143	A	157	PHE	0	0.061	0.017	58.509	0.003	0.003	0.000	0.000	0.000	0.000
144	A	158	GLU	-1	-0.846	-0.907	62.536	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.758	0.849	59.983	0.072	0.072	0.000	0.000	0.000	0.000
146	A	160	VAL	0	0.006	0.005	58.910	0.004	0.004	0.000	0.000	0.000	0.000
147	A	161	LEU	0	0.041	0.025	61.794	0.003	0.003	0.000	0.000	0.000	0.000
148	A	162	LYS	1	0.877	0.941	64.984	0.080	0.080	0.000	0.000	0.000	0.000
149	A	163	ILE	0	-0.024	-0.013	60.483	0.006	0.006	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.777	-0.896	59.953	-0.106	-0.106	0.000	0.000	0.000	0.000
151	A	165	GLU	-1	-0.852	-0.925	63.786	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	166	LYS	1	0.865	0.938	65.934	0.046	0.046	0.000	0.000	0.000	0.000
153	A	167	LEU	0	-0.078	-0.051	60.739	0.007	0.007	0.000	0.000	0.000	0.000
154	A	168	SER	0	-0.047	-0.012	64.611	0.002	0.002	0.000	0.000	0.000	0.000
155	A	169	ARG	1	0.746	0.833	56.439	0.078	0.078	0.000	0.000	0.000	0.000
156	A	170	PRO	0	0.035	0.034	58.457	0.002	0.002	0.000	0.000	0.000	0.000
157	A	171	LEU	0	-0.002	0.003	56.179	0.007	0.007	0.000	0.000	0.000	0.000
158	A	172	THR	0	-0.034	-0.034	50.986	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	173	ALA	0	0.058	0.022	49.885	0.004	0.004	0.000	0.000	0.000	0.000
160	A	174	SER	0	-0.081	-0.072	47.812	0.006	0.006	0.000	0.000	0.000	0.000
161	A	175	GLU	-1	-0.803	-0.852	49.547	-0.080	-0.080	0.000	0.000	0.000	0.000
162	A	176	PHE	0	0.020	0.007	52.854	0.007	0.007	0.000	0.000	0.000	0.000
163	A	177	ILE	0	0.036	0.002	48.016	0.003	0.003	0.000	0.000	0.000	0.000
164	A	178	TYR	0	-0.039	-0.006	49.610	0.005	0.005	0.000	0.000	0.000	0.000
165	A	179	GLU	-1	-0.800	-0.882	51.675	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	180	MET	0	-0.034	-0.003	52.692	0.001	0.001	0.000	0.000	0.000	0.000
167	A	181	GLY	0	0.038	0.011	51.587	0.002	0.002	0.000	0.000	0.000	0.000
168	A	182	ARG	1	0.833	0.884	52.477	0.056	0.056	0.000	0.000	0.000	0.000
169	A	183	TYR	0	-0.051	-0.039	55.516	0.009	0.009	0.000	0.000	0.000	0.000
170	A	184	MET	0	-0.013	-0.009	51.113	0.000	0.000	0.000	0.000	0.000	0.000
171	A	185	ASP	-1	-0.818	-0.902	54.305	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	186	GLU	-1	-0.841	-0.887	55.808	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	187	LYS	1	0.850	0.938	58.644	0.072	0.072	0.000	0.000	0.000	0.000
174	A	188	LEU	0	-0.004	0.021	54.538	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	189	GLY	0	0.035	0.024	56.973	0.009	0.009	0.000	0.000	0.000	0.000
176	A	190	LYS	1	0.916	0.925	52.850	0.072	0.072	0.000	0.000	0.000	0.000
177	A	191	GLU	-1	-0.847	-0.916	51.618	-0.080	-0.080	0.000	0.000	0.000	0.000
178	A	192	LYS	1	0.874	0.956	50.662	0.038	0.038	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.944	-0.970	48.480	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.880	0.942	45.454	0.087	0.087	0.000	0.000	0.000	0.000
181	A	195	SER	0	-0.051	-0.028	45.866	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	196	VAL	0	-0.007	-0.026	42.487	0.012	0.012	0.000	0.000	0.000	0.000
183	A	197	ILE	0	0.011	0.002	44.845	0.012	0.012	0.000	0.000	0.000	0.000
184	A	198	TYR	0	0.005	-0.001	47.862	0.014	0.014	0.000	0.000	0.000	0.000
185	A	199	TRP	0	0.020	-0.014	44.461	0.021	0.021	0.000	0.000	0.000	0.000
186	A	200	ALA	0	-0.009	0.002	44.686	0.012	0.012	0.000	0.000	0.000	0.000
187	A	201	TYR	0	-0.016	0.000	45.695	0.013	0.013	0.000	0.000	0.000	0.000
188	A	202	LYS	1	0.815	0.909	48.299	0.030	0.030	0.000	0.000	0.000	0.000
189	A	203	ASN	0	-0.041	-0.023	43.198	0.023	0.023	0.000	0.000	0.000	0.000
190	A	204	ASN	0	-0.068	-0.037	45.199	0.005	0.005	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.015	0.013	40.919	0.004	0.004	0.000	0.000	0.000	0.000
192	A	206	PRO	0	-0.043	-0.016	42.918	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	207	ILE	0	0.045	0.015	43.255	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	208	PHE	0	-0.020	-0.013	42.722	0.008	0.008	0.000	0.000	0.000	0.000
195	A	209	CYS	0	0.010	0.026	44.407	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	210	PRO	0	-0.027	-0.012	44.492	0.009	0.009	0.000	0.000	0.000	0.000
197	A	211	ALA	0	0.047	0.023	47.686	0.002	0.002	0.000	0.000	0.000	0.000
198	A	212	ILE	0	-0.005	-0.024	49.397	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	213	THR	0	0.003	-0.014	51.060	0.003	0.003	0.000	0.000	0.000	0.000
200	A	214	ASP	-1	-0.954	-0.964	48.905	-0.284	-0.284	0.000	0.000	0.000	0.000
201	A	215	GLY	0	0.004	-0.003	50.545	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	216	SER	0	-0.014	-0.027	52.819	0.013	0.013	0.000	0.000	0.000	0.000
203	A	217	ILE	0	-0.027	-0.028	52.300	0.013	0.013	0.000	0.000	0.000	0.000
204	A	218	GLY	0	0.001	-0.002	55.414	0.009	0.009	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.895	-0.940	57.013	-0.201	-0.201	0.000	0.000	0.000	0.000
206	A	220	MET	0	-0.045	-0.015	58.311	0.009	0.009	0.000	0.000	0.000	0.000
207	A	221	LEU	0	-0.026	-0.003	58.804	0.009	0.009	0.000	0.000	0.000	0.000
208	A	222	TYR	0	-0.029	-0.008	61.167	0.004	0.004	0.000	0.000	0.000	0.000
209	A	223	PHE	0	0.036	0.009	62.829	0.004	0.004	0.000	0.000	0.000	0.000
210	A	224	PHE	0	0.002	-0.003	64.195	0.008	0.008	0.000	0.000	0.000	0.000
211	A	225	LYS	1	0.780	0.873	62.579	0.138	0.138	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.928	-0.960	66.771	-0.141	-0.141	0.000	0.000	0.000	0.000
213	A	227	GLU	-1	-0.999	-0.995	69.081	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	228	ARG	1	0.810	0.891	68.684	0.105	0.105	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.916	0.962	70.965	0.120	0.120	0.000	0.000	0.000	0.000
216	A	230	ASP	-1	-0.785	-0.865	66.192	-0.110	-0.110	0.000	0.000	0.000	0.000
217	A	231	SER	0	-0.042	-0.031	66.475	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	232	ARG	1	0.821	0.892	65.912	0.087	0.087	0.000	0.000	0.000	0.000
219	A	233	LEU	0	-0.018	0.015	60.546	0.002	0.002	0.000	0.000	0.000	0.000
220	A	234	ILE	0	-0.057	-0.031	59.399	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	235	ILE	0	0.030	0.020	54.272	0.004	0.004	0.000	0.000	0.000	0.000
222	A	236	ASP	-1	-0.761	-0.878	54.584	-0.147	-0.147	0.000	0.000	0.000	0.000
223	A	237	ILE	0	-0.015	-0.027	50.245	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	238	ALA	0	-0.049	-0.022	50.259	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	239	ASN	0	-0.037	-0.041	51.165	0.007	0.007	0.000	0.000	0.000	0.000
226	A	240	ASP	-1	-0.729	-0.839	48.467	-0.139	-0.139	0.000	0.000	0.000	0.000
227	A	241	ILE	0	-0.010	0.001	45.883	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	242	VAL	0	-0.004	0.010	45.489	0.000	0.000	0.000	0.000	0.000	0.000
229	A	243	LYS	1	0.935	0.972	46.238	0.082	0.082	0.000	0.000	0.000	0.000
230	A	244	LEU	0	0.000	0.000	40.255	0.009	0.009	0.000	0.000	0.000	0.000
231	A	245	ASN	0	0.045	0.005	41.266	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	246	ASN	0	0.025	0.011	41.157	0.008	0.008	0.000	0.000	0.000	0.000
233	A	247	LEU	0	-0.052	0.007	40.529	0.021	0.021	0.000	0.000	0.000	0.000
234	A	248	ALA	0	0.039	0.029	36.790	0.013	0.013	0.000	0.000	0.000	0.000
235	A	249	ILE	0	-0.031	-0.015	36.987	0.009	0.009	0.000	0.000	0.000	0.000
236	A	250	THR	0	-0.042	-0.044	38.880	0.019	0.019	0.000	0.000	0.000	0.000
237	A	251	ALA	0	-0.008	0.028	35.779	0.020	0.020	0.000	0.000	0.000	0.000
238	A	252	LYS	1	0.960	0.982	31.669	-0.215	-0.215	0.000	0.000	0.000	0.000
239	A	253	GLU	-1	-0.860	-0.898	27.408	0.115	0.115	0.000	0.000	0.000	0.000
240	A	254	THR	0	0.004	0.002	30.937	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	255	ALA	0	0.017	0.008	28.907	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	256	SER	0	-0.022	-0.017	29.415	0.018	0.018	0.000	0.000	0.000	0.000
243	A	257	ILE	0	0.006	0.012	29.121	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	258	ILE	0	-0.037	-0.014	30.751	0.029	0.029	0.000	0.000	0.000	0.000
245	A	259	LEU	0	-0.001	0.007	31.608	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	260	GLY	0	0.024	0.003	33.332	0.034	0.034	0.000	0.000	0.000	0.000
247	A	261	GLY	0	0.023	0.003	34.251	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	262	SER	0	0.015	-0.006	35.869	0.039	0.039	0.000	0.000	0.000	0.000
249	A	263	LEU	0	0.069	0.018	38.709	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	264	PRO	0	-0.027	-0.001	38.239	0.008	0.008	0.000	0.000	0.000	0.000
251	A	265	LYS	1	0.884	0.971	30.252	0.717	0.717	0.000	0.000	0.000	0.000
252	A	266	HIS	0	0.007	0.008	35.755	0.015	0.015	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.042	0.015	37.775	0.011	0.011	0.000	0.000	0.000	0.000
254	A	268	ILE	0	0.034	0.026	34.203	0.023	0.023	0.000	0.000	0.000	0.000
255	A	269	ILE	0	-0.006	0.012	32.048	0.022	0.022	0.000	0.000	0.000	0.000
256	A	270	ASN	0	-0.016	-0.018	34.799	0.003	0.003	0.000	0.000	0.000	0.000
257	A	271	ALA	0	0.021	0.007	38.045	0.018	0.018	0.000	0.000	0.000	0.000
258	A	272	ASN	0	0.000	-0.025	33.150	0.051	0.051	0.000	0.000	0.000	0.000
259	A	273	LEU	0	-0.020	0.017	34.390	0.005	0.005	0.000	0.000	0.000	0.000
260	A	274	PHE	0	-0.044	-0.024	35.953	0.013	0.013	0.000	0.000	0.000	0.000
261	A	275	ARG	1	0.751	0.879	31.715	0.114	0.114	0.000	0.000	0.000	0.000
262	A	276	GLY	0	-0.013	0.003	32.589	0.016	0.016	0.000	0.000	0.000	0.000
263	A	277	GLY	0	0.038	-0.003	30.454	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	278	THR	0	-0.033	-0.004	28.198	0.033	0.033	0.000	0.000	0.000	0.000
265	A	279	ASP	-1	-0.810	-0.896	27.076	-0.114	-0.114	0.000	0.000	0.000	0.000
266	A	280	TYR	0	-0.042	-0.047	23.562	0.008	0.008	0.000	0.000	0.000	0.000
267	A	281	ALA	0	-0.031	-0.011	24.877	0.006	0.006	0.000	0.000	0.000	0.000
268	A	282	ILE	0	0.004	0.004	24.583	-0.062	-0.062	0.000	0.000	0.000	0.000
269	A	283	TYR	0	-0.008	0.006	26.608	0.074	0.074	0.000	0.000	0.000	0.000
270	A	284	ILE	0	0.034	0.015	27.223	-0.067	-0.067	0.000	0.000	0.000	0.000
271	A	285	SER	0	0.010	0.005	29.284	0.089	0.089	0.000	0.000	0.000	0.000
272	A	286	THR	0	0.079	0.044	29.859	-0.066	-0.066	0.000	0.000	0.000	0.000
273	A	287	ALA	0	-0.012	0.011	32.042	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	288	VAL	0	0.012	0.002	28.139	-0.030	-0.030	0.000	0.000	0.000	0.000
275	A	289	PRO	0	-0.005	0.009	25.914	0.049	0.049	0.000	0.000	0.000	0.000
276	A	290	TRP	0	0.002	-0.005	27.527	-0.056	-0.056	0.000	0.000	0.000	0.000
277	A	291	ASP	-1	-0.879	-0.944	23.820	-1.223	-1.223	0.000	0.000	0.000	0.000
278	A	292	GLY	0	0.009	0.008	23.183	-0.171	-0.171	0.000	0.000	0.000	0.000
279	A	293	SER	0	0.015	-0.016	22.770	-0.014	-0.014	0.000	0.000	0.000	0.000
280	A	294	LEU	0	-0.036	-0.010	17.757	0.035	0.035	0.000	0.000	0.000	0.000
281	A	295	SER	0	0.003	0.024	18.381	-0.233	-0.233	0.000	0.000	0.000	0.000
282	A	296	GLY	0	0.029	0.008	19.328	0.107	0.107	0.000	0.000	0.000	0.000
283	A	297	ALA	0	-0.005	0.003	20.161	0.167	0.167	0.000	0.000	0.000	0.000
284	A	298	PRO	0	0.056	0.033	23.308	0.119	0.119	0.000	0.000	0.000	0.000
285	A	299	PRO	0	-0.032	-0.015	23.001	0.095	0.095	0.000	0.000	0.000	0.000
286	A	300	ARG	1	0.718	0.843	19.548	1.144	1.144	0.000	0.000	0.000	0.000
287	A	301	GLU	-1	-0.874	-0.932	25.952	-0.631	-0.631	0.000	0.000	0.000	0.000
288	A	302	GLY	0	0.006	-0.010	29.184	0.043	0.043	0.000	0.000	0.000	0.000
289	A	303	VAL	0	-0.028	-0.003	26.607	0.068	0.068	0.000	0.000	0.000	0.000
290	A	304	SER	0	-0.056	-0.043	27.754	-0.065	-0.065	0.000	0.000	0.000	0.000
291	A	305	TRP	0	0.091	0.039	27.139	0.002	0.002	0.000	0.000	0.000	0.000
292	A	306	GLY	0	0.034	0.019	26.340	0.037	0.037	0.000	0.000	0.000	0.000
293	A	307	LYS	1	0.998	0.997	23.444	0.835	0.835	0.000	0.000	0.000	0.000
294	A	308	ILE	0	-0.002	0.006	22.461	-0.077	-0.077	0.000	0.000	0.000	0.000
295	A	309	LYS	1	0.832	0.920	22.376	0.072	0.072	0.000	0.000	0.000	0.000
296	A	310	ALA	0	0.043	0.031	20.962	0.064	0.064	0.000	0.000	0.000	0.000
297	A	311	LYS	1	0.862	0.959	17.799	0.065	0.065	0.000	0.000	0.000	0.000
298	A	312	ALA	0	0.029	-0.005	15.874	-0.211	-0.211	0.000	0.000	0.000	0.000
299	A	313	ASP	-1	-0.884	-0.941	17.794	-0.243	-0.243	0.000	0.000	0.000	0.000
300	A	314	TYR	0	-0.041	-0.037	20.495	0.077	0.077	0.000	0.000	0.000	0.000
301	A	315	VAL	0	-0.028	-0.027	20.573	-0.158	-0.158	0.000	0.000	0.000	0.000
302	A	316	GLU	-1	-0.852	-0.941	22.517	-0.809	-0.809	0.000	0.000	0.000	0.000
303	A	317	VAL	0	-0.022	-0.001	23.236	-0.142	-0.142	0.000	0.000	0.000	0.000
304	A	318	TRP	0	-0.060	-0.041	24.643	0.051	0.051	0.000	0.000	0.000	0.000
305	A	319	GLY	0	0.034	-0.001	26.412	-0.056	-0.056	0.000	0.000	0.000	0.000
306	A	320	ASP	-1	-0.835	-0.901	29.212	-0.511	-0.511	0.000	0.000	0.000	0.000
307	A	321	ALA	0	0.050	0.012	31.434	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	322	THR	0	-0.072	-0.066	32.696	0.032	0.032	0.000	0.000	0.000	0.000
309	A	323	LEU	0	-0.004	0.004	30.330	0.026	0.026	0.000	0.000	0.000	0.000
310	A	324	ILE	0	-0.012	-0.006	26.532	0.013	0.013	0.000	0.000	0.000	0.000
311	A	325	PHE	0	0.025	0.001	28.728	0.028	0.028	0.000	0.000	0.000	0.000
312	A	326	PRO	0	0.015	0.003	30.990	0.041	0.041	0.000	0.000	0.000	0.000
313	A	327	ILE	0	0.021	0.022	26.202	0.046	0.046	0.000	0.000	0.000	0.000
314	A	328	LEU	0	-0.009	0.003	25.152	0.038	0.038	0.000	0.000	0.000	0.000
315	A	329	VAL	0	0.016	0.002	27.445	0.056	0.056	0.000	0.000	0.000	0.000
316	A	330	TRP	0	-0.038	-0.033	29.268	0.046	0.046	0.000	0.000	0.000	0.000
317	A	331	MET	0	0.021	0.015	23.604	0.066	0.066	0.000	0.000	0.000	0.000
318	A	332	VAL	0	-0.046	-0.009	25.378	0.062	0.062	0.000	0.000	0.000	0.000
319	A	333	MET	0	-0.031	-0.004	27.170	0.072	0.072	0.000	0.000	0.000	0.000
320	A	334	LYS	1	0.798	0.914	30.256	0.027	0.027	0.000	0.000	0.000	0.000
321	A	335	ALA	0	0.026	0.025	26.964	0.024	0.024	0.000	0.000	0.000	0.000
322	A	336	ARG	0	-0.027	0.004	26.244	0.153	0.153	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLU)