FMO DATABASE

FMODB ID: 555YZ

Calculation Name: 2P5U-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: 2P5U

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKQ2

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	311
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4527463.063965
FMO2-HF: Nuclear repulsion	4410576.742581
FMO2-HF: Total energy	-116886.321384
FMO2-MP2: Total energy	-117233.361069

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.
-158.563	-150.381	19.415	-8.558	-19.042	-0.079

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 : 0.799 / q_NPA : 0.906

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	VAL	0	0.031	0.017	2.566	2.584	4.407	0.686	-0.553	-1.956	-0.001
4	A	4	LEU	0	-0.006	0.008	4.866	3.594	3.635	-0.001	-0.005	-0.035	0.000
20	A	20	LEU	0	0.005	-0.008	5.069	-1.234	-1.098	-0.001	-0.016	-0.119	0.000
25	A	25	LEU	0	-0.050	-0.033	2.450	-5.221	-4.927	2.973	-0.607	-2.660	-0.002
26	A	26	GLU	-1	-0.910	-0.950	4.395	-43.152	-42.904	-0.001	-0.041	-0.206	0.000
27	A	27	VAL	0	-0.018	-0.016	4.484	-5.064	-5.029	-0.001	-0.022	-0.012	0.000
68	A	68	THR	0	0.024	-0.008	2.186	-10.867	-9.917	5.086	-3.213	-2.823	-0.030
69	A	69	HIS	0	0.013	0.030	2.548	-11.754	-7.958	3.812	-2.397	-5.211	-0.032
70	A	70	VAL	0	0.000	0.001	4.976	1.073	1.094	-0.001	-0.002	-0.017	0.000
110	A	110	GLU	-1	-0.881	-0.943	4.450	-53.692	-53.456	-0.001	-0.019	-0.216	0.000
231	A	231	LEU	0	-0.013	-0.012	2.479	-1.443	-2.533	3.958	-0.627	-2.243	0.000
232	A	232	PHE	0	0.000	-0.010	2.804	-6.668	-5.034	2.907	-1.054	-3.488	-0.014
233	A	233	SER	0	-0.090	-0.043	4.068	0.232	0.290	-0.001	-0.002	-0.056	0.000
5	A	5	VAL	0	0.007	-0.004	8.683	0.687	0.687	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.022	0.002	10.957	1.255	1.255	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.051	0.019	14.413	0.159	0.159	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.021	-0.014	14.156	0.323	0.323	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.001	-0.001	14.985	0.083	0.083	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.056	0.035	18.312	0.917	0.917	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.004	0.006	18.785	-0.579	-0.579	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.021	0.006	15.827	-0.316	-0.316	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.060	0.029	14.338	-0.742	-0.742	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.019	0.019	13.743	-0.976	-0.976	0.000	0.000	0.000	0.000
15	A	15	HIS	1	0.777	0.867	15.005	13.973	13.973	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.005	0.017	9.756	-0.425	-0.425	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.013	-0.009	10.297	-1.457	-1.457	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.782	-0.870	10.845	-16.131	-16.131	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.819	-0.870	9.551	-21.790	-21.790	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.015	-0.011	7.921	-1.593	-1.593	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.033	-0.005	10.209	0.014	0.014	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.737	0.827	7.511	22.204	22.204	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.006	0.010	8.302	-1.349	-1.349	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.012	0.013	7.044	2.326	2.326	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.031	-0.002	10.029	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	0.005	12.908	0.351	0.351	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.785	-0.926	15.466	-14.475	-14.475	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.001	-0.004	18.813	0.063	0.063	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.078	-0.042	21.282	0.543	0.543	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	0.013	23.773	0.471	0.471	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.007	-0.003	24.479	0.230	0.230	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.006	0.014	21.474	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.904	0.930	21.770	11.483	11.483	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.922	0.960	18.181	14.494	14.494	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.838	-0.922	20.724	-12.245	-12.245	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.048	-0.028	19.049	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.017	0.007	14.810	-0.796	-0.796	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.047	0.024	14.529	0.550	0.550	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.963	0.956	16.281	13.146	13.146	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.019	-0.001	15.103	0.179	0.179	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.004	0.020	11.342	-1.549	-1.549	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.014	0.007	11.427	1.696	1.696	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.004	-0.021	13.404	-0.555	-0.555	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.002	0.003	12.531	1.036	1.036	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.899	0.951	17.319	12.335	12.335	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.012	-0.006	18.674	0.698	0.698	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.764	-0.857	20.572	-12.535	-12.535	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.030	0.016	16.593	-0.227	-0.227	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.836	0.891	20.627	11.026	11.026	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.876	-0.929	23.318	-12.646	-12.646	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.920	0.935	21.982	12.159	12.159	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.932	-0.953	21.534	-12.442	-12.442	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.008	-0.007	21.349	-0.616	-0.616	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.039	-0.023	16.577	-0.996	-0.996	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.771	-0.841	16.758	-17.986	-17.986	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.910	0.944	16.816	14.681	14.681	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.001	0.009	14.952	-0.823	-0.823	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.008	-0.016	11.924	-2.128	-2.128	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.794	0.878	12.446	14.097	14.097	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.884	-0.942	14.107	-17.973	-17.973	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.003	-0.007	6.551	-1.175	-1.175	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.926	0.973	8.460	19.994	19.994	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.004	0.021	6.387	-5.585	-5.585	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.015	-0.006	8.023	1.674	1.674	0.000	0.000	0.000	0.000
72	A	72	HIS	0	0.018	0.005	9.973	-0.031	-0.031	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.063	0.029	12.289	1.898	1.898	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.052	-0.014	15.885	0.968	0.968	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.012	-0.021	18.519	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	76	GLN	0	-0.059	-0.029	21.714	0.196	0.196	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.003	-0.009	23.398	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.019	0.002	25.206	0.248	0.248	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.034	0.034	28.838	0.063	0.063	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.882	0.935	30.737	8.153	8.153	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.059	0.028	31.017	0.171	0.171	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.046	-0.023	29.873	0.068	0.068	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.042	-0.035	31.850	0.095	0.095	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.878	-0.918	35.413	-7.845	-7.845	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.831	-0.919	33.893	-8.809	-8.809	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.004	-0.005	32.443	-0.326	-0.326	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.026	-0.007	31.680	-0.257	-0.257	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.029	0.020	28.575	-0.409	-0.409	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.718	-0.862	27.556	-11.201	-11.201	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.020	0.010	26.583	-0.517	-0.517	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.862	-0.926	26.648	-10.532	-10.532	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.034	-0.028	23.410	-0.502	-0.502	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.061	-0.024	22.169	-1.094	-1.094	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.039	-0.008	21.927	-0.432	-0.432	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.027	0.007	23.123	-0.455	-0.455	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.036	-0.001	21.972	-0.346	-0.346	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.024	0.011	18.860	-0.819	-0.819	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.006	-0.003	18.686	-0.800	-0.800	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.033	-0.018	20.130	-0.156	-0.156	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.008	0.009	13.428	-0.737	-0.737	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.011	0.010	15.124	-1.298	-1.298	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.819	-0.879	16.653	-15.297	-15.297	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.025	0.015	15.258	-0.435	-0.435	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.052	-0.038	12.346	-1.738	-1.738	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.912	12.733	13.827	13.827	0.000	0.000	0.000	0.000
106	A	106	GLN	0	-0.049	-0.013	15.364	0.235	0.235	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.078	-0.076	11.266	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.016	0.013	10.767	-1.945	-1.945	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.056	-0.025	7.712	-2.447	-2.447	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.805	0.884	5.653	32.275	32.275	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.009	0.003	7.092	-2.029	-2.029	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.003	-0.006	7.146	1.166	1.166	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.003	-0.013	9.993	0.390	0.390	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.012	0.028	13.797	0.344	0.344	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.022	-0.028	16.427	0.843	0.843	0.000	0.000	0.000	0.000
117	A	117	THR	0	0.003	0.002	19.263	0.141	0.141	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.066	0.024	21.958	0.348	0.348	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.014	0.002	23.480	0.403	0.403	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.020	-0.004	25.984	0.422	0.422	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.043	-0.018	23.536	0.302	0.302	0.000	0.000	0.000	0.000
122	A	122	TYR	0	0.005	-0.022	23.090	0.109	0.109	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.013	0.027	28.803	0.265	0.265	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.826	-0.922	31.822	-8.118	-8.118	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	0.002	30.180	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.039	0.018	33.554	0.123	0.123	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.776	-0.897	35.894	-7.635	-7.635	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.042	-0.012	37.066	0.080	0.080	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.942	-0.965	33.658	-8.110	-8.110	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.828	0.889	28.604	8.862	8.862	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.047	0.037	27.431	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.923	-0.971	25.115	-10.110	-10.110	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.812	-0.916	19.940	-12.283	-12.283	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.040	-0.018	23.235	-0.124	-0.124	0.000	0.000	0.000	0.000
135	A	135	TRP	0	-0.030	0.002	26.068	0.255	0.255	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.016	-0.010	26.706	-0.327	-0.327	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.005	-0.007	26.212	0.127	0.127	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.902	0.939	28.128	8.820	8.820	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.000	0.017	28.688	0.126	0.126	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.882	0.934	30.649	8.105	8.105	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.014	0.009	30.698	0.115	0.115	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.031	0.008	30.508	-0.225	-0.225	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.046	0.028	23.265	-0.252	-0.252	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.019	-0.006	25.910	-0.434	-0.434	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.004	-0.008	26.254	-0.268	-0.268	0.000	0.000	0.000	0.000
146	A	146	SER	0	-0.045	-0.039	25.437	-0.335	-0.335	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.885	0.944	19.768	13.060	13.060	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.011	0.006	21.810	-0.442	-0.442	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.011	-0.009	23.662	-0.149	-0.149	0.000	0.000	0.000	0.000
150	A	150	PHE	0	0.017	0.008	15.919	-0.321	-0.321	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.750	-0.818	18.762	-13.608	-13.608	0.000	0.000	0.000	0.000
152	A	152	HIS	0	0.004	0.005	19.866	-0.508	-0.508	0.000	0.000	0.000	0.000
153	A	153	TYR	0	-0.006	-0.001	20.452	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.009	-0.011	14.569	-0.429	-0.429	0.000	0.000	0.000	0.000
155	A	155	SER	0	-0.018	0.003	16.893	-0.632	-0.632	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.000	-0.002	18.992	-0.227	-0.227	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.028	-0.046	16.968	0.198	0.198	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.019	0.017	15.811	-0.527	-0.527	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.084	-0.050	16.588	-0.104	-0.104	0.000	0.000	0.000	0.000
160	A	160	SER	0	-0.044	-0.022	20.051	0.535	0.535	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.029	-0.031	17.386	0.407	0.407	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.009	0.022	15.907	-0.788	-0.788	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.032	0.001	10.951	-1.085	-1.085	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.858	0.919	8.935	21.846	21.846	0.000	0.000	0.000	0.000
165	A	165	TRP	0	0.021	0.012	10.538	-0.789	-0.789	0.000	0.000	0.000	0.000
166	A	166	VAL	0	0.006	0.007	9.211	0.547	0.547	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.067	-0.046	12.088	-0.456	-0.456	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.014	0.007	11.635	0.387	0.387	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.844	0.891	15.694	12.395	12.395	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.023	-0.044	14.737	0.146	0.146	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.056	0.031	20.214	0.450	0.450	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.057	-0.053	23.232	-0.381	-0.381	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.034	-0.011	19.931	0.141	0.141	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.015	-0.002	23.093	0.215	0.215	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.039	0.003	23.434	-0.402	-0.402	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.026	0.016	22.571	0.126	0.126	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.799	0.868	17.728	13.759	13.759	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.004	0.020	23.540	-0.183	-0.183	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.856	-0.941	25.101	-10.590	-10.590	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.041	-0.025	27.919	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	181	HIS	0	0.007	-0.001	29.900	0.390	0.390	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.050	0.021	28.537	-0.218	-0.218	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.899	-0.932	28.979	-9.329	-9.329	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.086	0.020	26.317	0.226	0.226	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.008	0.009	28.423	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.007	0.005	29.349	0.127	0.127	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.031	0.021	29.133	0.215	0.215	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.023	0.019	29.092	0.152	0.152	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.050	-0.016	31.112	0.224	0.224	0.000	0.000	0.000	0.000
190	A	190	PHE	0	-0.019	-0.023	34.325	0.245	0.245	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.024	0.012	32.508	0.191	0.191	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.855	-0.919	33.368	-8.062	-8.062	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.864	0.932	35.226	7.736	7.736	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.024	0.008	38.352	0.205	0.205	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.023	-0.003	35.063	0.215	0.215	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.852	0.911	35.879	8.362	8.362	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.039	-0.015	41.274	0.164	0.164	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.032	-0.006	40.546	0.149	0.149	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.028	0.025	42.454	-0.096	-0.096	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.011	-0.003	39.217	-0.184	-0.184	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.011	-0.008	40.678	0.196	0.196	0.000	0.000	0.000	0.000
202	A	202	LEU	0	-0.021	-0.004	39.775	-0.220	-0.220	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.019	-0.018	37.510	0.092	0.092	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.005	0.010	39.729	-0.116	-0.116	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.808	0.881	39.246	7.185	7.185	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.774	0.870	40.702	6.782	6.782	0.000	0.000	0.000	0.000
207	A	207	THR	0	0.013	-0.003	44.183	0.117	0.117	0.000	0.000	0.000	0.000
208	A	208	PRO	0	-0.026	-0.014	46.074	-0.076	-0.076	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.052	0.019	45.913	0.139	0.139	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.717	-0.829	43.018	-6.876	-6.876	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.897	-0.963	41.235	-6.898	-6.898	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.018	0.003	39.483	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	213	CYS	0	-0.080	-0.030	35.242	0.095	0.095	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.014	0.012	33.744	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.767	0.869	29.276	8.832	8.832	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.748	-0.826	25.831	-10.393	-10.393	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.000	0.002	26.561	-0.225	-0.225	0.000	0.000	0.000	0.000
218	A	218	VAL	0	-0.006	-0.007	20.437	0.027	0.027	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.080	0.043	21.903	-0.084	-0.084	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.013	-0.011	18.054	-0.515	-0.515	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.014	0.003	17.407	-0.734	-0.734	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.795	-0.897	16.315	-13.619	-13.619	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.012	-0.008	15.809	-0.486	-0.486	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.002	0.010	13.056	-0.881	-0.881	0.000	0.000	0.000	0.000
225	A	225	GLU	-1	-0.812	-0.892	11.487	-19.099	-19.099	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.019	-0.005	11.349	-0.851	-0.851	0.000	0.000	0.000	0.000
227	A	227	HIS	0	0.049	0.031	7.560	-1.182	-1.182	0.000	0.000	0.000	0.000
228	A	228	ALA	0	-0.002	0.004	7.143	-1.906	-1.906	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.012	0.001	6.506	-2.079	-2.079	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.022	0.006	7.958	-0.988	-0.988	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.041	0.006	7.587	1.458	1.458	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.797	-0.890	9.435	-22.261	-22.261	0.000	0.000	0.000	0.000
236	A	236	GLY	0	-0.002	0.000	12.237	1.130	1.130	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.002	-0.008	14.788	-0.580	-0.580	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.010	-0.002	14.209	0.593	0.593	0.000	0.000	0.000	0.000
239	A	239	ASN	0	0.016	0.022	17.307	-0.348	-0.348	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.043	-0.021	15.940	-0.262	-0.262	0.000	0.000	0.000	0.000
241	A	241	GLY	0	0.017	-0.003	19.037	0.232	0.232	0.000	0.000	0.000	0.000
242	A	242	THR	0	-0.008	-0.042	22.278	-0.136	-0.136	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.015	0.001	25.010	0.107	0.107	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.923	-0.968	27.610	-8.682	-8.682	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.022	-0.012	29.925	-0.181	-0.181	0.000	0.000	0.000	0.000
246	A	246	HIS	1	0.868	0.944	31.124	8.820	8.820	0.000	0.000	0.000	0.000
247	A	247	THR	0	0.020	-0.018	33.744	-0.134	-0.134	0.000	0.000	0.000	0.000
248	A	248	THR	0	-0.020	-0.013	35.888	-0.115	-0.115	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.887	0.919	36.911	6.682	6.682	0.000	0.000	0.000	0.000
250	A	250	GLU	-1	-0.827	-0.887	36.533	-7.702	-7.702	0.000	0.000	0.000	0.000
251	A	251	VAL	0	-0.003	0.004	32.542	-0.061	-0.061	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.026	-0.004	35.135	-0.020	-0.020	0.000	0.000	0.000	0.000
253	A	253	MET	0	-0.005	-0.010	38.168	0.080	0.080	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.012	0.011	34.910	0.067	0.067	0.000	0.000	0.000	0.000
255	A	255	VAL	0	0.001	-0.002	33.890	-0.067	-0.067	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.021	-0.009	36.362	0.029	0.029	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.948	-0.976	37.043	-7.843	-7.843	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.036	0.026	34.922	0.047	0.047	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.023	-0.020	37.004	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.015	0.007	38.696	0.086	0.086	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.844	0.928	41.970	7.027	7.027	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.028	0.016	42.919	-0.095	-0.095	0.000	0.000	0.000	0.000
263	A	263	PRO	0	-0.020	-0.007	41.967	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	264	GLU	-1	-0.869	-0.930	43.976	-6.072	-6.072	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.037	-0.027	43.563	-0.182	-0.182	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.006	-0.005	44.423	0.261	0.261	0.000	0.000	0.000	0.000
267	A	267	PRO	0	-0.012	0.000	44.533	-0.174	-0.174	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.028	0.008	42.665	0.082	0.082	0.000	0.000	0.000	0.000
269	A	269	PRO	0	0.008	-0.004	44.016	-0.023	-0.023	0.000	0.000	0.000	0.000
270	A	270	PRO	0	0.018	0.024	40.731	-0.134	-0.134	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.838	0.913	33.388	8.584	8.584	0.000	0.000	0.000	0.000
272	A	272	PRO	0	0.015	-0.005	38.319	-0.085	-0.085	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.018	0.001	34.719	-0.174	-0.174	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.824	-0.891	33.721	-8.781	-8.781	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.041	0.003	30.880	0.215	0.215	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.766	-0.875	34.816	-7.071	-7.071	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.789	0.885	34.152	8.038	8.038	0.000	0.000	0.000	0.000
278	A	278	SER	0	-0.033	-0.006	28.569	-0.112	-0.112	0.000	0.000	0.000	0.000
279	A	279	VAL	0	0.004	-0.012	29.034	0.021	0.021	0.000	0.000	0.000	0.000
280	A	280	LEU	0	0.007	0.027	22.566	0.013	0.013	0.000	0.000	0.000	0.000
281	A	281	SER	0	0.050	0.018	25.542	0.191	0.191	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.012	0.002	21.405	-0.318	-0.318	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.004	-0.001	20.883	-0.448	-0.448	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.916	0.961	18.172	13.340	13.340	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.023	0.009	14.056	-0.515	-0.515	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.057	-0.025	17.043	-0.327	-0.327	0.000	0.000	0.000	0.000
287	A	287	ALA	0	-0.007	0.015	19.201	0.177	0.177	0.000	0.000	0.000	0.000
288	A	288	HIS	0	-0.016	-0.003	13.856	-0.178	-0.178	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.001	0.000	14.927	-0.657	-0.657	0.000	0.000	0.000	0.000
290	A	290	TRP	0	-0.029	-0.020	14.463	0.559	0.559	0.000	0.000	0.000	0.000
291	A	291	ARG	1	0.878	0.905	16.720	12.571	12.571	0.000	0.000	0.000	0.000
292	A	292	PRO	0	-0.016	0.012	19.143	-0.464	-0.464	0.000	0.000	0.000	0.000
293	A	293	LYS	1	0.872	0.926	15.953	15.232	15.232	0.000	0.000	0.000	0.000
294	A	294	VAL	0	-0.025	0.013	22.048	0.277	0.277	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.027	0.020	24.510	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	296	PHE	0	0.004	-0.004	27.749	-0.036	-0.036	0.000	0.000	0.000	0.000
297	A	297	GLN	0	0.033	-0.004	29.512	-0.078	-0.078	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.912	-0.947	27.567	-10.061	-10.061	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.075	0.029	26.892	-0.093	-0.093	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.011	0.004	27.584	-0.124	-0.124	0.000	0.000	0.000	0.000
301	A	301	ARG	1	0.966	0.982	30.673	8.694	8.694	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.031	0.024	25.341	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.057	-0.047	27.411	-0.278	-0.278	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.006	-0.012	28.696	0.023	0.023	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.844	-0.913	30.680	-8.654	-8.654	0.000	0.000	0.000	0.000
306	A	306	HIS	0	-0.035	-0.010	26.653	-0.124	-0.124	0.000	0.000	0.000	0.000
307	A	307	PHE	0	-0.016	-0.033	28.547	0.031	0.031	0.000	0.000	0.000	0.000
308	A	308	ARG	1	0.792	0.890	32.078	8.315	8.315	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.015	-0.003	32.282	0.212	0.212	0.000	0.000	0.000	0.000
310	A	310	ALA	0	-0.099	-0.033	30.310	-0.147	-0.147	0.000	0.000	0.000	0.000
311	A	311	VAL	-1	-0.961	-0.971	31.386	-8.943	-8.943	0.000	0.000	0.000	0.000

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