FMO DATABASE

FMODB ID: Y1VV2

Calculation Name: 3HMQ-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: 3HMQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZPU5

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	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3345547.80258
FMO2-HF: Nuclear repulsion	3244173.638398
FMO2-HF: Total energy	-101374.164182
FMO2-MP2: Total energy	-101672.465232

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.
-130.081	-118.159	7.6	-7.592	-11.929	-0.083

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 : 0.776 / q_NPA : 0.901

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	LEU	0	0.102	0.046	2.754	-2.679	0.403	0.385	-1.590	-1.877	-0.014
4	A	4	GLN	0	-0.023	-0.009	5.378	1.366	1.508	-0.001	-0.006	-0.135	0.000
5	A	5	GLN	0	0.019	0.011	2.178	-11.676	-10.098	3.216	-1.536	-3.257	-0.012
6	A	6	GLU	-1	-0.883	-0.954	2.205	-63.683	-58.703	2.962	-3.310	-4.632	-0.039
7	A	7	ILE	0	-0.031	-0.012	4.199	4.044	4.119	0.014	0.061	-0.150	-0.001
9	A	9	GLN	0	-0.019	-0.018	2.638	-4.569	-2.504	1.024	-1.211	-1.878	-0.017
8	A	8	ILE	0	-0.020	-0.002	6.911	2.052	2.052	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.050	-0.026	6.530	1.721	1.721	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.018	-0.004	8.567	1.829	1.829	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.008	0.002	10.012	1.415	1.415	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.016	0.001	10.851	1.016	1.016	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.937	0.967	11.230	14.227	14.227	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.004	0.001	11.994	0.774	0.774	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.019	0.008	15.016	0.585	0.585	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.018	-0.008	17.414	-0.432	-0.432	0.000	0.000	0.000	0.000
18	A	18	ASN	0	0.043	0.023	20.006	0.540	0.540	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.049	0.005	23.455	-0.088	-0.088	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.835	-0.921	25.567	-9.307	-9.307	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.925	-0.942	20.646	-12.711	-12.711	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.771	-0.850	19.168	-13.645	-13.645	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.019	0.014	23.049	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.762	0.840	26.543	9.191	9.191	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.740	0.829	18.987	13.181	13.181	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.021	-0.028	23.427	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.017	-0.003	24.695	0.128	0.128	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.791	-0.908	26.658	-9.225	-9.225	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.063	-0.019	22.369	0.055	0.055	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.011	0.004	25.282	0.117	0.117	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.815	0.899	28.171	8.722	8.722	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.011	-0.003	26.689	0.232	0.232	0.000	0.000	0.000	0.000
33	A	33	TYR	0	0.012	0.014	25.604	0.059	0.059	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.024	0.002	28.607	0.179	0.179	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.910	0.952	31.920	8.215	8.215	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.070	-0.029	28.451	0.088	0.088	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.056	-0.019	27.532	0.162	0.162	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.045	0.029	33.473	0.104	0.104	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.031	-0.027	34.065	0.212	0.212	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.029	-0.009	32.229	0.114	0.114	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.784	0.885	36.646	7.252	7.252	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.011	-0.007	37.320	0.075	0.075	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.010	0.012	31.265	-0.222	-0.222	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.014	-0.011	33.702	0.210	0.210	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.019	0.022	30.059	-0.275	-0.275	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.006	-0.003	32.887	0.291	0.291	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.053	-0.030	32.844	-0.237	-0.237	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.010	-0.029	33.027	0.115	0.115	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.058	0.031	35.411	0.142	0.142	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.031	0.026	32.123	-0.037	-0.037	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.040	0.011	25.215	0.045	0.045	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.796	-0.879	25.330	-11.197	-11.197	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.005	-0.005	27.664	0.091	0.091	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.020	0.008	30.614	0.186	0.186	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.001	0.007	25.545	0.131	0.131	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.022	0.005	27.284	0.060	0.060	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.037	0.016	28.835	0.106	0.106	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.849	0.940	32.179	8.077	8.077	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.015	-0.002	26.475	0.115	0.115	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.003	-0.018	30.567	0.012	0.012	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.004	0.000	32.014	0.193	0.193	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.021	-0.006	32.169	0.142	0.142	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.006	0.005	30.808	0.114	0.114	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.004	-0.009	32.857	0.113	0.113	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.031	-0.013	36.119	0.185	0.185	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.729	-0.820	33.462	-8.408	-8.408	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.005	0.009	34.069	0.122	0.122	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.786	0.870	36.904	7.177	7.177	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.969	-0.973	40.228	-6.682	-6.682	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.914	-0.957	35.619	-7.939	-7.939	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.099	-0.078	38.961	0.089	0.089	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.015	0.024	41.738	0.134	0.134	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.826	-0.904	41.406	-6.793	-6.793	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.018	-0.033	42.660	-0.186	-0.186	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.045	-0.011	43.742	0.043	0.043	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.014	0.013	37.204	-0.113	-0.113	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.053	-0.030	39.256	0.186	0.186	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.011	0.007	33.630	-0.228	-0.228	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.041	-0.029	37.207	0.235	0.235	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.047	0.034	36.934	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.027	-0.030	37.036	0.265	0.265	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.889	0.931	37.452	6.651	6.651	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.009	0.006	35.462	0.129	0.129	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.075	0.053	38.500	-0.200	-0.200	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.037	-0.007	39.672	0.033	0.033	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.017	-0.028	41.648	0.058	0.058	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.016	-0.010	45.182	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.022	-0.015	41.614	0.212	0.212	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.005	0.004	45.445	-0.066	-0.066	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.851	-0.917	45.070	-6.704	-6.704	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.925	-0.953	39.994	-7.499	-7.499	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.043	-0.036	42.362	0.042	0.042	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.806	-0.907	37.454	-7.784	-7.784	0.000	0.000	0.000	0.000
94	A	94	CYS	0	-0.051	-0.029	38.465	-0.160	-0.160	0.000	0.000	0.000	0.000
95	A	95	GLN	0	-0.009	-0.004	39.474	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.780	-0.871	40.363	-7.028	-7.028	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.002	-0.001	36.260	-0.051	-0.051	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.045	-0.020	38.070	-0.053	-0.053	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.012	0.005	40.472	0.023	0.023	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.007	0.011	33.742	0.013	0.013	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.054	-0.032	34.763	-0.080	-0.080	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.034	-0.022	37.991	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	PRO	0	-0.034	-0.007	38.921	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.739	-0.829	40.264	-7.088	-7.088	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.944	0.972	41.497	6.925	6.925	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.036	0.026	41.168	-0.188	-0.188	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.033	-0.012	41.275	0.193	0.193	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.005	-0.002	42.034	-0.124	-0.124	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.007	0.006	41.127	0.149	0.149	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.034	0.020	41.689	-0.270	-0.270	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.036	0.020	37.644	0.093	0.093	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.934	0.969	41.638	6.723	6.723	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.011	0.010	43.694	0.028	0.028	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.030	0.022	42.307	0.055	0.055	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.011	0.000	39.094	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.014	-0.010	41.719	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.007	0.009	44.924	0.070	0.070	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.038	-0.016	40.765	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.757	-0.860	42.179	-7.191	-7.191	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.056	-0.031	43.152	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.011	0.003	44.624	0.077	0.077	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.044	-0.023	39.539	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.802	0.875	43.791	6.742	6.742	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.912	-0.941	46.436	-6.057	-6.057	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.063	-0.020	44.715	0.081	0.081	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.015	-0.004	45.818	-0.069	-0.069	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.093	-0.051	40.021	-0.122	-0.122	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.782	-0.867	43.237	-6.780	-6.780	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.035	-0.012	37.947	-0.241	-0.241	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.024	0.009	35.834	0.082	0.082	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.834	-0.925	37.268	-7.862	-7.862	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.010	-0.003	27.715	-0.088	-0.088	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.003	0.002	32.791	-0.262	-0.262	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.840	0.882	34.400	7.425	7.425	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.019	-0.011	33.517	0.077	0.077	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.015	-0.006	29.078	-0.339	-0.339	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.862	-0.940	32.038	-7.949	-7.949	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.903	0.953	35.384	8.038	8.038	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.010	0.014	30.496	0.097	0.097	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.897	0.943	28.721	9.858	9.858	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.839	-0.894	33.386	-7.550	-7.550	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.886	0.923	33.729	8.561	8.561	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.022	0.036	30.459	0.140	0.140	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.886	0.919	33.060	7.708	7.708	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.017	-0.003	36.285	0.159	0.159	0.000	0.000	0.000	0.000
146	A	146	GLN	0	0.013	-0.007	31.725	0.099	0.099	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.021	-0.028	29.439	0.117	0.117	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.067	-0.030	35.591	0.174	0.174	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.032	-0.018	38.440	0.177	0.177	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.009	0.031	35.439	0.128	0.128	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.018	0.012	37.429	0.078	0.078	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.063	-0.030	39.327	0.149	0.149	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.089	-0.069	39.944	0.131	0.131	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.025	0.031	38.901	-0.130	-0.130	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.011	0.006	36.196	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	156	VAL	0	-0.002	-0.001	30.529	-0.073	-0.073	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.038	-0.022	30.160	0.138	0.138	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.001	-0.006	27.812	-0.373	-0.373	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.006	0.000	25.379	0.147	0.147	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.030	-0.042	25.163	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.855	-0.927	18.954	-14.473	-14.473	0.000	0.000	0.000	0.000
162	A	162	HIS	0	-0.011	-0.014	18.814	-0.564	-0.564	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.026	0.016	14.096	-0.307	-0.307	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.005	-0.019	15.669	-0.692	-0.692	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.954	-0.963	17.992	-11.786	-11.786	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.033	0.006	15.876	-0.242	-0.242	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.053	-0.010	12.288	-0.581	-0.581	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.015	-0.009	14.719	-0.740	-0.740	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.052	0.035	17.361	0.276	0.276	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.107	-0.063	19.017	0.550	0.550	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.135	0.089	19.207	0.376	0.376	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.073	-0.057	24.327	-0.178	-0.178	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.861	0.937	22.552	12.918	12.918	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.067	0.005	24.226	0.400	0.400	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.008	0.000	27.678	0.403	0.403	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.778	-0.893	26.708	-10.756	-10.756	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.023	0.013	24.208	-0.134	-0.134	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.095	-0.047	24.392	-0.274	-0.274	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.035	-0.034	24.909	0.324	0.324	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.792	-0.858	25.821	-9.853	-9.853	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.037	-0.011	24.482	-0.294	-0.294	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.082	0.057	21.156	0.706	0.706	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.023	0.013	21.665	-0.524	-0.524	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.012	0.013	21.985	-0.063	-0.063	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.045	0.032	13.843	-0.713	-0.713	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.757	0.861	14.801	13.672	13.672	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.016	0.006	15.691	-0.443	-0.443	0.000	0.000	0.000	0.000
188	A	188	ASN	0	0.004	0.001	16.777	0.383	0.383	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.869	0.910	18.554	12.129	12.129	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.758	0.828	19.369	14.509	14.509	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.008	0.005	16.969	0.494	0.494	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.013	0.001	22.337	0.425	0.425	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.883	0.949	24.410	11.069	11.069	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.002	-0.004	23.033	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.014	-0.002	23.536	0.308	0.308	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.011	-0.002	27.378	0.323	0.323	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.011	0.004	30.034	0.314	0.314	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.041	-0.016	29.596	0.258	0.258	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.036	-0.025	29.995	0.240	0.240	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.009	0.013	33.187	0.233	0.233	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.089	-0.033	33.628	0.195	0.195	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.012	-0.003	35.561	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.892	-0.950	35.133	-8.303	-8.303	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.056	-0.039	34.752	-0.330	-0.330	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.004	0.013	34.774	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.043	-0.045	29.854	-0.410	-0.410	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.846	0.924	30.170	8.961	8.961	0.000	0.000	0.000	0.000
208	A	208	LYS	-1	-0.868	-0.920	27.591	-8.968	-8.968	0.000	0.000	0.000	0.000
209	A	222	PRO	1	0.809	0.880	29.996	9.446	9.446	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.838	-0.900	29.030	-10.044	-10.044	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.897	-0.959	25.210	-11.138	-11.138	0.000	0.000	0.000	0.000
212	A	225	ALA	0	-0.014	0.008	21.439	0.184	0.184	0.000	0.000	0.000	0.000
213	A	226	ALA	0	-0.016	-0.025	21.210	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.009	0.003	23.181	0.079	0.079	0.000	0.000	0.000	0.000
215	A	228	GLY	0	-0.011	-0.005	23.408	-0.434	-0.434	0.000	0.000	0.000	0.000
216	A	229	VAL	0	-0.057	-0.025	18.664	-0.585	-0.585	0.000	0.000	0.000	0.000
217	A	230	THR	0	0.056	0.015	21.718	0.237	0.237	0.000	0.000	0.000	0.000
218	A	231	TYR	0	0.085	0.012	20.982	-0.694	-0.694	0.000	0.000	0.000	0.000
219	A	232	ASP	-1	-0.811	-0.881	20.236	-12.743	-12.743	0.000	0.000	0.000	0.000
220	A	233	ASN	0	-0.025	0.000	18.548	-0.167	-0.167	0.000	0.000	0.000	0.000
221	A	234	ILE	0	0.045	0.022	16.042	-1.083	-1.083	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.757	-0.876	15.366	-15.111	-15.111	0.000	0.000	0.000	0.000
223	A	236	ASP	-1	-0.827	-0.923	15.950	-15.569	-15.569	0.000	0.000	0.000	0.000
224	A	237	TYR	0	-0.050	-0.037	9.318	-1.438	-1.438	0.000	0.000	0.000	0.000
225	A	238	LEU	0	0.005	-0.005	11.168	-1.996	-1.996	0.000	0.000	0.000	0.000
226	A	239	GLU	-1	-0.875	-0.916	12.073	-15.777	-15.777	0.000	0.000	0.000	0.000
227	A	240	GLY	0	-0.029	-0.010	10.095	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	241	LYS	1	0.832	0.928	10.985	15.597	15.597	0.000	0.000	0.000	0.000
229	A	242	THR	0	0.001	0.003	12.566	-0.622	-0.622	0.000	0.000	0.000	0.000
230	A	243	LEU	0	-0.012	-0.004	13.986	1.352	1.352	0.000	0.000	0.000	0.000
231	A	244	ASP	-1	-0.812	-0.912	16.253	-15.502	-15.502	0.000	0.000	0.000	0.000
232	A	245	PRO	0	0.007	-0.008	15.762	-0.518	-0.518	0.000	0.000	0.000	0.000
233	A	246	ALA	0	-0.003	0.008	16.713	-0.567	-0.567	0.000	0.000	0.000	0.000
234	A	247	ILE	0	0.033	0.027	17.383	-0.162	-0.162	0.000	0.000	0.000	0.000
235	A	248	ALA	0	0.002	0.003	12.843	-0.242	-0.242	0.000	0.000	0.000	0.000
236	A	249	LYS	1	0.872	0.916	12.101	23.811	23.811	0.000	0.000	0.000	0.000
237	A	250	THR	0	-0.026	-0.007	15.391	0.156	0.156	0.000	0.000	0.000	0.000
238	A	251	ILE	0	-0.003	-0.002	12.789	0.285	0.285	0.000	0.000	0.000	0.000
239	A	252	GLU	-1	-0.826	-0.896	10.043	-27.428	-27.428	0.000	0.000	0.000	0.000
240	A	253	GLY	0	-0.003	0.000	12.692	-0.242	-0.242	0.000	0.000	0.000	0.000
241	A	254	TRP	0	-0.003	-0.009	15.882	0.722	0.722	0.000	0.000	0.000	0.000
242	A	255	TYR	0	0.070	0.066	9.538	0.775	0.775	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.006	0.006	11.627	0.397	0.397	0.000	0.000	0.000	0.000
244	A	257	LYS	1	0.891	0.959	13.984	14.112	14.112	0.000	0.000	0.000	0.000
245	A	258	THR	0	-0.056	-0.046	16.595	0.807	0.807	0.000	0.000	0.000	0.000
246	A	259	GLU	-1	-0.790	-0.886	11.989	-22.278	-22.278	0.000	0.000	0.000	0.000
247	A	260	HIS	0	-0.007	-0.003	15.625	0.607	0.607	0.000	0.000	0.000	0.000
248	A	261	LYS	1	0.735	0.856	18.698	13.697	13.697	0.000	0.000	0.000	0.000
249	A	262	ARG	1	0.849	0.922	12.970	19.333	19.333	0.000	0.000	0.000	0.000
250	A	263	ARG	1	0.862	0.937	11.102	20.660	20.660	0.000	0.000	0.000	0.000
251	A	264	LEU	0	0.030	0.020	17.655	0.694	0.694	0.000	0.000	0.000	0.000
252	A	265	PRO	0	-0.054	-0.038	20.872	-0.296	-0.296	0.000	0.000	0.000	0.000
253	A	266	ILE	0	-0.008	0.009	19.904	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	267	THR	0	-0.033	-0.026	21.723	0.717	0.717	0.000	0.000	0.000	0.000
255	A	268	VAL	0	-0.018	-0.028	22.442	-0.372	-0.372	0.000	0.000	0.000	0.000
256	A	269	PHE	0	-0.022	-0.014	21.487	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	270	ASP	-1	-0.837	-0.879	17.986	-15.939	-15.939	0.000	0.000	0.000	0.000
258	A	271	ASP	-1	-0.808	-0.915	14.998	-17.123	-17.123	0.000	0.000	0.000	0.000
259	A	272	PHE	0	-0.063	-0.046	12.631	-0.217	-0.217	0.000	0.000	0.000	0.000
260	A	273	TRP	0	-0.004	0.004	13.222	-0.720	-0.720	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.771	0.890	15.505	16.771	16.771	0.000	0.000	0.000	0.000
262	A	275	ARG	0	0.053	0.038	14.634	-4.665	-4.665	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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