FMO DATABASE

FMODB ID: M8G6Z

Calculation Name: 6TTB-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: 6TTB

Chain ID: A

ChEMBL ID:

UniProt ID:

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	331
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5006445.846392
FMO2-HF: Nuclear repulsion	4877289.976431
FMO2-HF: Total energy	-129155.869961
FMO2-MP2: Total energy	-129535.940692

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:33:MET)

Summations of interaction energy for fragment #1(A:33: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.
-318.002	-306.409	12.606	-9.825	-14.372	-0.09

Interaction energy analysis for fragmet #1(A:33:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.774 / q_NPA : 0.880

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	35	ILE	0	-0.005	-0.002	2.690	2.378	4.457	0.254	-0.756	-1.576	-0.003
36	A	68	HIS	1	0.740	0.878	3.091	41.418	43.359	0.153	-0.613	-1.481	-0.006
37	A	69	GLU	-1	-0.835	-0.917	3.973	-32.010	-31.529	-0.001	-0.116	-0.364	0.000
56	A	88	ASP	-1	-0.785	-0.874	2.069	-87.388	-83.811	9.618	-6.855	-6.340	-0.072
57	A	89	VAL	0	-0.026	-0.015	3.850	4.215	4.707	0.026	-0.098	-0.420	0.000
80	A	112	LYS	1	0.826	0.879	2.699	44.292	44.922	0.161	-0.109	-0.682	0.000
315	A	347	PHE	0	0.010	0.002	2.942	-3.881	-2.694	1.728	-0.914	-2.001	-0.009
316	A	348	PHE	0	-0.031	-0.037	3.398	-6.113	-4.933	0.668	-0.360	-1.487	0.000
317	A	349	ASN	0	-0.071	-0.038	4.893	-0.250	-0.224	-0.001	-0.004	-0.021	0.000
4	A	36	VAL	0	0.035	0.016	5.419	1.870	1.870	0.000	0.000	0.000	0.000
5	A	37	ALA	0	-0.003	-0.005	8.998	0.885	0.885	0.000	0.000	0.000	0.000
6	A	38	LEU	0	-0.032	0.003	12.048	0.570	0.570	0.000	0.000	0.000	0.000
7	A	39	PHE	0	-0.024	-0.027	14.133	0.235	0.235	0.000	0.000	0.000	0.000
8	A	40	PRO	0	0.028	0.014	18.463	0.131	0.131	0.000	0.000	0.000	0.000
9	A	41	GLU	-1	-0.793	-0.885	21.677	-14.289	-14.289	0.000	0.000	0.000	0.000
10	A	42	ALA	0	-0.087	-0.037	22.981	0.423	0.423	0.000	0.000	0.000	0.000
11	A	43	VAL	0	0.028	0.008	24.652	0.191	0.191	0.000	0.000	0.000	0.000
12	A	44	GLU	-1	-0.862	-0.932	28.441	-10.825	-10.825	0.000	0.000	0.000	0.000
13	A	45	GLY	0	-0.028	-0.018	30.330	0.308	0.308	0.000	0.000	0.000	0.000
14	A	46	GLN	0	-0.072	-0.025	28.135	0.126	0.126	0.000	0.000	0.000	0.000
15	A	47	GLU	-1	-0.819	-0.903	27.190	-11.965	-11.965	0.000	0.000	0.000	0.000
16	A	48	ASN	0	-0.034	-0.025	27.047	-0.355	-0.355	0.000	0.000	0.000	0.000
17	A	49	GLN	0	-0.008	0.013	23.431	0.158	0.158	0.000	0.000	0.000	0.000
18	A	50	LEU	0	-0.012	-0.013	20.827	-0.169	-0.169	0.000	0.000	0.000	0.000
19	A	51	LEU	0	0.006	0.004	18.144	-0.800	-0.800	0.000	0.000	0.000	0.000
20	A	52	ASN	0	0.037	0.012	19.858	0.131	0.131	0.000	0.000	0.000	0.000
21	A	53	THR	0	0.059	0.006	18.447	-0.579	-0.579	0.000	0.000	0.000	0.000
22	A	54	LYS	1	0.839	0.918	18.742	11.392	11.392	0.000	0.000	0.000	0.000
23	A	55	LYS	1	0.841	0.910	19.462	11.931	11.931	0.000	0.000	0.000	0.000
24	A	56	ALA	0	-0.002	0.014	14.957	-0.590	-0.590	0.000	0.000	0.000	0.000
25	A	57	ILE	0	-0.001	-0.004	14.758	-1.122	-1.122	0.000	0.000	0.000	0.000
26	A	58	GLY	0	0.041	0.012	15.923	-0.376	-0.376	0.000	0.000	0.000	0.000
27	A	59	LEU	0	-0.016	-0.016	10.714	-0.420	-0.420	0.000	0.000	0.000	0.000
28	A	60	LYS	1	0.923	0.974	10.993	16.783	16.783	0.000	0.000	0.000	0.000
29	A	61	THR	0	0.061	0.028	11.321	-1.709	-1.709	0.000	0.000	0.000	0.000
30	A	62	PHE	0	0.015	0.016	9.348	-1.384	-1.384	0.000	0.000	0.000	0.000
31	A	63	LEU	0	0.021	0.012	5.769	-1.876	-1.876	0.000	0.000	0.000	0.000
32	A	64	GLU	-1	-0.911	-0.967	7.388	-29.176	-29.176	0.000	0.000	0.000	0.000
33	A	65	GLU	-1	-0.999	-0.999	9.266	-20.295	-20.295	0.000	0.000	0.000	0.000
34	A	66	ARG	1	0.751	0.856	7.220	26.025	26.025	0.000	0.000	0.000	0.000
35	A	67	GLY	0	-0.022	0.000	6.021	-4.685	-4.685	0.000	0.000	0.000	0.000
38	A	70	PHE	0	-0.006	-0.018	6.005	-2.664	-2.664	0.000	0.000	0.000	0.000
39	A	71	ILE	0	0.001	0.017	8.687	2.958	2.958	0.000	0.000	0.000	0.000
40	A	72	ILE	0	-0.052	-0.019	10.856	0.217	0.217	0.000	0.000	0.000	0.000
41	A	73	LEU	0	-0.030	-0.016	13.604	0.391	0.391	0.000	0.000	0.000	0.000
42	A	74	ALA	0	-0.002	0.000	15.970	0.482	0.482	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.843	-0.924	18.122	-16.110	-16.110	0.000	0.000	0.000	0.000
44	A	76	ASN	0	0.013	0.005	18.993	0.520	0.520	0.000	0.000	0.000	0.000
45	A	77	GLY	0	-0.059	-0.040	19.183	-0.378	-0.378	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.909	-0.958	20.857	-13.536	-13.536	0.000	0.000	0.000	0.000
47	A	79	ASP	-1	-0.787	-0.868	16.426	-19.179	-19.179	0.000	0.000	0.000	0.000
48	A	80	LEU	0	-0.015	-0.011	13.630	-1.035	-1.035	0.000	0.000	0.000	0.000
49	A	81	ASP	-1	-0.876	-0.946	14.669	-17.577	-17.577	0.000	0.000	0.000	0.000
50	A	82	LYS	1	0.823	0.888	15.261	18.411	18.411	0.000	0.000	0.000	0.000
51	A	83	HIS	0	-0.001	-0.008	10.232	-3.013	-3.013	0.000	0.000	0.000	0.000
52	A	84	LEU	0	-0.011	0.006	10.126	-2.203	-2.203	0.000	0.000	0.000	0.000
53	A	85	PRO	0	-0.011	-0.006	11.156	-1.085	-1.085	0.000	0.000	0.000	0.000
54	A	86	ASP	-1	-0.840	-0.913	7.382	-32.574	-32.574	0.000	0.000	0.000	0.000
55	A	87	MET	0	-0.049	0.003	5.724	-6.439	-6.439	0.000	0.000	0.000	0.000
58	A	90	ILE	0	0.007	0.011	6.190	-0.542	-0.542	0.000	0.000	0.000	0.000
59	A	91	ILE	0	0.004	0.002	8.785	1.269	1.269	0.000	0.000	0.000	0.000
60	A	92	SER	0	0.000	0.011	11.868	0.715	0.715	0.000	0.000	0.000	0.000
61	A	93	ALA	0	0.035	0.027	15.644	0.046	0.046	0.000	0.000	0.000	0.000
62	A	94	PRO	0	0.001	0.014	18.970	0.198	0.198	0.000	0.000	0.000	0.000
63	A	95	PHE	0	0.002	-0.007	21.900	0.258	0.258	0.000	0.000	0.000	0.000
64	A	96	TYR	0	-0.099	-0.063	19.972	0.793	0.793	0.000	0.000	0.000	0.000
65	A	97	PRO	0	0.016	0.031	19.343	-0.721	-0.721	0.000	0.000	0.000	0.000
66	A	98	ALA	0	0.045	0.002	15.596	0.294	0.294	0.000	0.000	0.000	0.000
67	A	99	TYR	0	-0.097	-0.068	17.055	-0.333	-0.333	0.000	0.000	0.000	0.000
68	A	100	MET	0	-0.016	0.010	13.632	-0.316	-0.316	0.000	0.000	0.000	0.000
69	A	101	THR	0	0.023	-0.001	17.427	0.099	0.099	0.000	0.000	0.000	0.000
70	A	102	ARG	1	0.831	0.885	19.037	12.371	12.371	0.000	0.000	0.000	0.000
71	A	103	GLU	-1	-0.867	-0.920	19.631	-14.577	-14.577	0.000	0.000	0.000	0.000
72	A	104	ARG	1	0.922	0.954	16.363	15.046	15.046	0.000	0.000	0.000	0.000
73	A	105	ILE	0	-0.007	0.001	15.081	-1.209	-1.209	0.000	0.000	0.000	0.000
74	A	106	GLU	-1	-0.856	-0.930	15.289	-14.593	-14.593	0.000	0.000	0.000	0.000
75	A	107	LYS	1	0.770	0.871	15.825	15.267	15.267	0.000	0.000	0.000	0.000
76	A	108	ALA	0	-0.031	-0.004	11.618	-0.827	-0.827	0.000	0.000	0.000	0.000
77	A	109	PRO	0	-0.011	0.001	11.449	-0.649	-0.649	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.013	-0.009	5.869	2.467	2.467	0.000	0.000	0.000	0.000
79	A	111	LEU	0	-0.024	0.016	6.608	-4.241	-4.241	0.000	0.000	0.000	0.000
81	A	113	LEU	0	-0.024	0.001	6.874	2.008	2.008	0.000	0.000	0.000	0.000
82	A	114	ALA	0	0.029	0.010	8.565	-1.290	-1.290	0.000	0.000	0.000	0.000
83	A	115	ILE	0	-0.014	-0.013	8.810	0.994	0.994	0.000	0.000	0.000	0.000
84	A	116	THR	0	-0.013	-0.030	12.757	-0.123	-0.123	0.000	0.000	0.000	0.000
85	A	117	ALA	0	0.012	-0.012	15.445	0.286	0.286	0.000	0.000	0.000	0.000
86	A	118	GLY	0	-0.007	-0.035	17.055	0.680	0.680	0.000	0.000	0.000	0.000
87	A	119	VAL	0	-0.061	-0.017	20.006	-0.231	-0.231	0.000	0.000	0.000	0.000
88	A	120	GLY	0	-0.004	-0.010	21.841	0.481	0.481	0.000	0.000	0.000	0.000
89	A	121	SER	0	0.052	0.003	18.715	-0.580	-0.580	0.000	0.000	0.000	0.000
90	A	122	ASP	-1	-0.887	-0.922	20.394	-11.896	-11.896	0.000	0.000	0.000	0.000
91	A	123	HIS	0	-0.025	-0.006	17.033	0.990	0.990	0.000	0.000	0.000	0.000
92	A	124	VAL	0	-0.011	-0.014	16.268	-0.508	-0.508	0.000	0.000	0.000	0.000
93	A	125	ASP	-1	-0.847	-0.927	19.112	-12.477	-12.477	0.000	0.000	0.000	0.000
94	A	126	LEU	0	0.014	-0.008	18.748	-0.485	-0.485	0.000	0.000	0.000	0.000
95	A	127	ALA	0	-0.016	0.009	19.275	-0.153	-0.153	0.000	0.000	0.000	0.000
96	A	128	ALA	0	0.037	0.017	19.437	-0.222	-0.222	0.000	0.000	0.000	0.000
97	A	129	ALA	0	0.032	0.010	15.174	-0.587	-0.587	0.000	0.000	0.000	0.000
98	A	130	SER	0	-0.010	-0.001	15.261	-0.737	-0.737	0.000	0.000	0.000	0.000
99	A	131	GLU	-1	-0.889	-0.923	16.895	-13.111	-13.111	0.000	0.000	0.000	0.000
100	A	132	HIS	0	-0.082	-0.045	13.961	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	133	ASN	0	-0.028	-0.007	11.821	-0.716	-0.716	0.000	0.000	0.000	0.000
102	A	134	ILE	0	-0.024	0.016	10.657	-1.309	-1.309	0.000	0.000	0.000	0.000
103	A	135	GLY	0	0.039	0.026	10.033	1.293	1.293	0.000	0.000	0.000	0.000
104	A	136	VAL	0	-0.039	-0.026	11.411	-0.887	-0.887	0.000	0.000	0.000	0.000
105	A	137	VAL	0	0.044	0.021	11.673	0.820	0.820	0.000	0.000	0.000	0.000
106	A	138	GLU	-1	-0.806	-0.881	14.566	-13.537	-13.537	0.000	0.000	0.000	0.000
107	A	139	VAL	0	0.004	0.020	16.450	0.126	0.126	0.000	0.000	0.000	0.000
108	A	140	THR	0	0.031	0.007	18.775	0.747	0.747	0.000	0.000	0.000	0.000
109	A	141	GLY	0	-0.035	-0.026	21.657	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	142	SER	0	-0.037	-0.024	21.812	0.570	0.570	0.000	0.000	0.000	0.000
111	A	143	ASN	0	0.021	0.006	23.959	0.420	0.420	0.000	0.000	0.000	0.000
112	A	144	THR	0	-0.011	-0.006	26.557	0.439	0.439	0.000	0.000	0.000	0.000
113	A	145	VAL	0	-0.012	-0.012	29.039	0.274	0.274	0.000	0.000	0.000	0.000
114	A	146	SER	0	0.004	0.010	29.620	0.311	0.311	0.000	0.000	0.000	0.000
115	A	147	VAL	0	0.031	0.016	28.736	0.221	0.221	0.000	0.000	0.000	0.000
116	A	148	ALA	0	-0.005	-0.012	31.832	0.248	0.248	0.000	0.000	0.000	0.000
117	A	149	GLU	-1	-0.930	-0.983	34.723	-8.409	-8.409	0.000	0.000	0.000	0.000
118	A	150	HIS	0	0.012	0.008	33.979	0.082	0.082	0.000	0.000	0.000	0.000
119	A	151	ALA	0	0.027	0.021	36.013	0.181	0.181	0.000	0.000	0.000	0.000
120	A	152	VAL	0	-0.009	-0.017	37.731	0.223	0.223	0.000	0.000	0.000	0.000
121	A	153	MET	0	-0.041	-0.007	37.361	0.227	0.227	0.000	0.000	0.000	0.000
122	A	154	ASP	-1	-0.800	-0.914	37.817	-7.853	-7.853	0.000	0.000	0.000	0.000
123	A	155	LEU	0	-0.028	-0.018	41.110	0.194	0.194	0.000	0.000	0.000	0.000
124	A	156	LEU	0	-0.071	-0.030	43.924	0.223	0.223	0.000	0.000	0.000	0.000
125	A	157	ILE	0	-0.008	-0.004	41.432	0.193	0.193	0.000	0.000	0.000	0.000
126	A	158	LEU	0	0.001	0.005	43.135	0.160	0.160	0.000	0.000	0.000	0.000
127	A	159	LEU	0	-0.005	0.006	46.575	0.164	0.164	0.000	0.000	0.000	0.000
128	A	160	ARG	1	0.897	0.948	48.906	6.170	6.170	0.000	0.000	0.000	0.000
129	A	161	ASN	0	-0.042	-0.019	49.919	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	162	TYR	0	-0.028	-0.007	44.383	0.053	0.053	0.000	0.000	0.000	0.000
131	A	163	GLU	-1	-0.874	-0.946	44.143	-6.957	-6.957	0.000	0.000	0.000	0.000
132	A	164	GLU	-1	-0.772	-0.866	47.792	-5.756	-5.756	0.000	0.000	0.000	0.000
133	A	165	GLY	0	0.001	0.002	51.546	0.080	0.080	0.000	0.000	0.000	0.000
134	A	166	HIS	0	-0.026	-0.019	45.767	0.140	0.140	0.000	0.000	0.000	0.000
135	A	167	ARG	1	0.752	0.841	49.610	5.869	5.869	0.000	0.000	0.000	0.000
136	A	168	GLN	0	-0.063	-0.042	50.621	0.129	0.129	0.000	0.000	0.000	0.000
137	A	169	SER	0	-0.048	-0.019	51.529	0.095	0.095	0.000	0.000	0.000	0.000
138	A	170	VAL	0	-0.047	-0.022	48.061	0.033	0.033	0.000	0.000	0.000	0.000
139	A	171	GLU	-1	-0.894	-0.941	51.014	-6.048	-6.048	0.000	0.000	0.000	0.000
140	A	172	GLY	0	-0.042	-0.005	54.014	0.106	0.106	0.000	0.000	0.000	0.000
141	A	173	GLU	-1	-0.904	-0.933	56.631	-5.405	-5.405	0.000	0.000	0.000	0.000
142	A	174	TRP	0	-0.015	-0.024	57.863	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	175	ASN	0	-0.022	-0.013	59.304	0.164	0.164	0.000	0.000	0.000	0.000
144	A	176	LEU	0	0.082	0.024	59.546	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	177	SER	0	-0.036	-0.009	60.216	-0.029	-0.029	0.000	0.000	0.000	0.000
146	A	178	GLN	0	-0.022	-0.005	56.243	-0.065	-0.065	0.000	0.000	0.000	0.000
147	A	179	VAL	0	0.024	0.022	54.145	-0.058	-0.058	0.000	0.000	0.000	0.000
148	A	180	GLY	0	0.018	-0.004	55.988	-0.068	-0.068	0.000	0.000	0.000	0.000
149	A	181	ASN	0	-0.092	-0.042	58.389	-0.052	-0.052	0.000	0.000	0.000	0.000
150	A	182	HIS	0	0.058	0.028	53.487	0.011	0.011	0.000	0.000	0.000	0.000
151	A	183	ALA	0	-0.035	0.008	53.570	-0.122	-0.122	0.000	0.000	0.000	0.000
152	A	184	HIS	0	-0.020	-0.014	52.775	0.200	0.200	0.000	0.000	0.000	0.000
153	A	185	GLU	-1	-0.952	-0.974	52.980	-5.617	-5.617	0.000	0.000	0.000	0.000
154	A	186	LEU	0	0.023	0.000	46.355	0.008	0.008	0.000	0.000	0.000	0.000
155	A	187	GLN	0	0.000	-0.005	50.618	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	188	HIS	0	-0.065	-0.047	53.057	0.019	0.019	0.000	0.000	0.000	0.000
157	A	189	LYS	1	0.871	0.969	50.317	5.845	5.845	0.000	0.000	0.000	0.000
158	A	190	THR	0	0.002	-0.005	49.390	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	191	ILE	0	-0.028	-0.016	43.887	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	192	GLY	0	0.066	0.030	44.472	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	193	ILE	0	-0.047	-0.031	38.546	-0.164	-0.164	0.000	0.000	0.000	0.000
162	A	194	PHE	0	0.030	0.007	36.123	0.066	0.066	0.000	0.000	0.000	0.000
163	A	195	GLY	0	0.034	0.020	34.913	-0.243	-0.243	0.000	0.000	0.000	0.000
164	A	196	PHE	0	-0.020	-0.033	35.727	-0.015	-0.015	0.000	0.000	0.000	0.000
165	A	197	GLY	0	0.085	0.051	31.885	0.014	0.014	0.000	0.000	0.000	0.000
166	A	198	ARG	1	0.806	0.863	30.017	8.700	8.700	0.000	0.000	0.000	0.000
167	A	199	ILE	0	0.042	0.022	28.791	0.131	0.131	0.000	0.000	0.000	0.000
168	A	200	GLY	0	0.104	0.046	32.810	0.183	0.183	0.000	0.000	0.000	0.000
169	A	201	GLN	0	-0.079	-0.034	35.113	0.179	0.179	0.000	0.000	0.000	0.000
170	A	202	LEU	0	-0.027	-0.010	31.726	0.167	0.167	0.000	0.000	0.000	0.000
171	A	203	VAL	0	0.021	0.027	36.172	0.122	0.122	0.000	0.000	0.000	0.000
172	A	204	ALA	0	0.030	0.012	38.513	0.202	0.202	0.000	0.000	0.000	0.000
173	A	205	GLU	-1	-0.876	-0.933	37.543	-7.816	-7.816	0.000	0.000	0.000	0.000
174	A	206	ARG	1	0.843	0.931	36.098	8.315	8.315	0.000	0.000	0.000	0.000
175	A	207	LEU	0	0.049	0.020	41.789	0.129	0.129	0.000	0.000	0.000	0.000
176	A	208	ALA	0	0.007	0.012	44.397	0.163	0.163	0.000	0.000	0.000	0.000
177	A	209	PRO	0	-0.056	-0.038	45.266	0.166	0.166	0.000	0.000	0.000	0.000
178	A	210	PHE	0	-0.030	-0.008	44.662	0.124	0.124	0.000	0.000	0.000	0.000
179	A	211	ASN	0	-0.066	-0.032	49.436	0.081	0.081	0.000	0.000	0.000	0.000
180	A	212	VAL	0	0.042	0.022	47.260	0.082	0.082	0.000	0.000	0.000	0.000
181	A	213	THR	0	-0.032	-0.002	49.859	0.018	0.018	0.000	0.000	0.000	0.000
182	A	214	LEU	0	-0.018	-0.004	43.496	-0.092	-0.092	0.000	0.000	0.000	0.000
183	A	215	GLN	0	0.024	-0.001	45.837	0.022	0.022	0.000	0.000	0.000	0.000
184	A	216	HIS	0	-0.019	0.021	40.496	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	217	TYR	0	0.038	0.021	38.494	0.168	0.168	0.000	0.000	0.000	0.000
186	A	218	ASP	-1	-0.798	-0.912	35.120	-8.476	-8.476	0.000	0.000	0.000	0.000
187	A	219	PRO	0	0.025	0.026	34.436	0.171	0.171	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.002	-0.009	32.305	0.119	0.119	0.000	0.000	0.000	0.000
189	A	221	ASN	0	-0.075	-0.043	34.568	0.169	0.169	0.000	0.000	0.000	0.000
190	A	222	GLN	0	-0.035	-0.016	38.131	0.155	0.155	0.000	0.000	0.000	0.000
191	A	223	GLN	0	-0.034	-0.019	39.071	0.223	0.223	0.000	0.000	0.000	0.000
192	A	224	ASP	-1	-0.843	-0.918	42.908	-6.347	-6.347	0.000	0.000	0.000	0.000
193	A	225	HIS	0	0.014	0.002	39.558	0.051	0.051	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.898	0.941	43.900	6.549	6.549	0.000	0.000	0.000	0.000
195	A	227	LEU	0	-0.026	-0.020	42.448	0.112	0.112	0.000	0.000	0.000	0.000
196	A	228	SER	0	0.013	-0.003	43.195	0.044	0.044	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.920	0.980	45.307	5.999	5.999	0.000	0.000	0.000	0.000
198	A	230	PHE	0	0.012	0.012	42.009	-0.075	-0.075	0.000	0.000	0.000	0.000
199	A	231	VAL	0	-0.043	-0.025	44.727	0.213	0.213	0.000	0.000	0.000	0.000
200	A	232	SER	0	0.038	0.020	44.409	-0.156	-0.156	0.000	0.000	0.000	0.000
201	A	233	PHE	0	0.054	0.015	41.374	0.056	0.056	0.000	0.000	0.000	0.000
202	A	234	ASP	-1	-0.818	-0.901	44.062	-6.295	-6.295	0.000	0.000	0.000	0.000
203	A	235	GLU	-1	-0.899	-0.926	47.487	-5.790	-5.790	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.048	0.001	42.210	0.037	0.037	0.000	0.000	0.000	0.000
205	A	237	VAL	0	-0.013	-0.002	44.584	0.009	0.009	0.000	0.000	0.000	0.000
206	A	238	SER	0	-0.009	-0.014	46.947	0.086	0.086	0.000	0.000	0.000	0.000
207	A	239	SER	0	-0.036	-0.023	50.125	0.111	0.111	0.000	0.000	0.000	0.000
208	A	240	SER	0	-0.021	-0.025	47.189	0.066	0.066	0.000	0.000	0.000	0.000
209	A	241	ASP	-1	-0.827	-0.896	49.368	-5.813	-5.813	0.000	0.000	0.000	0.000
210	A	242	ALA	0	-0.003	-0.010	45.744	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	243	ILE	0	-0.018	0.010	41.515	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	244	THR	0	-0.003	-0.019	38.323	-0.083	-0.083	0.000	0.000	0.000	0.000
213	A	245	ILE	0	-0.025	0.000	34.664	0.004	0.004	0.000	0.000	0.000	0.000
214	A	246	HIS	0	-0.018	-0.013	33.366	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	247	ALA	0	0.012	0.016	32.457	-0.154	-0.154	0.000	0.000	0.000	0.000
216	A	248	PRO	0	0.014	-0.002	27.381	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	249	LEU	0	0.021	0.042	27.749	0.305	0.305	0.000	0.000	0.000	0.000
218	A	250	THR	0	-0.003	-0.005	27.957	-0.301	-0.301	0.000	0.000	0.000	0.000
219	A	251	PRO	0	0.023	-0.013	29.425	0.133	0.133	0.000	0.000	0.000	0.000
220	A	252	GLU	-1	-0.950	-0.956	32.412	-7.984	-7.984	0.000	0.000	0.000	0.000
221	A	253	THR	0	-0.028	-0.043	32.129	0.156	0.156	0.000	0.000	0.000	0.000
222	A	254	ASP	-1	-0.805	-0.902	32.216	-9.125	-9.125	0.000	0.000	0.000	0.000
223	A	255	ASN	0	-0.007	0.005	34.005	0.160	0.160	0.000	0.000	0.000	0.000
224	A	256	LEU	0	-0.012	0.020	37.041	0.219	0.219	0.000	0.000	0.000	0.000
225	A	257	PHE	0	0.010	-0.011	38.960	0.233	0.233	0.000	0.000	0.000	0.000
226	A	258	ASP	-1	-0.831	-0.925	40.978	-7.150	-7.150	0.000	0.000	0.000	0.000
227	A	259	LYS	1	0.868	0.901	42.707	6.313	6.313	0.000	0.000	0.000	0.000
228	A	260	ASP	-1	-0.904	-0.939	46.096	-6.308	-6.308	0.000	0.000	0.000	0.000
229	A	261	VAL	0	-0.045	-0.022	42.784	0.131	0.131	0.000	0.000	0.000	0.000
230	A	262	LEU	0	-0.006	-0.004	43.020	0.090	0.090	0.000	0.000	0.000	0.000
231	A	263	SER	0	-0.044	-0.030	46.542	0.130	0.130	0.000	0.000	0.000	0.000
232	A	264	ARG	1	0.810	0.896	46.414	6.521	6.521	0.000	0.000	0.000	0.000
233	A	265	MET	0	-0.016	0.009	45.266	-0.024	-0.024	0.000	0.000	0.000	0.000
234	A	266	LYS	1	0.795	0.891	49.337	5.933	5.933	0.000	0.000	0.000	0.000
235	A	267	LYS	1	0.805	0.922	51.618	5.392	5.392	0.000	0.000	0.000	0.000
236	A	268	HIS	-1	-0.843	-0.929	52.786	-5.453	-5.453	0.000	0.000	0.000	0.000
237	A	269	SER	0	-0.023	-0.011	49.032	-0.074	-0.074	0.000	0.000	0.000	0.000
238	A	270	TYR	0	0.013	-0.008	45.973	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	271	LEU	0	-0.023	-0.009	40.902	-0.019	-0.019	0.000	0.000	0.000	0.000
240	A	272	VAL	0	0.016	0.010	38.020	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	273	ASN	0	0.013	-0.022	34.131	-0.169	-0.169	0.000	0.000	0.000	0.000
242	A	274	THR	0	0.027	0.010	32.660	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	275	ALA	0	-0.030	0.012	30.629	-0.298	-0.298	0.000	0.000	0.000	0.000
244	A	276	ARG	1	0.919	0.920	24.660	10.924	10.924	0.000	0.000	0.000	0.000
245	A	277	GLY	0	0.051	0.047	30.270	0.295	0.295	0.000	0.000	0.000	0.000
246	A	278	LYS	1	0.790	0.873	30.367	9.560	9.560	0.000	0.000	0.000	0.000
247	A	279	ILE	0	0.009	0.025	31.878	0.145	0.145	0.000	0.000	0.000	0.000
248	A	280	VAL	0	-0.034	-0.003	34.982	0.256	0.256	0.000	0.000	0.000	0.000
249	A	281	ASN	0	-0.019	-0.016	37.003	-0.047	-0.047	0.000	0.000	0.000	0.000
250	A	282	ARG	1	0.806	0.856	36.614	8.132	8.132	0.000	0.000	0.000	0.000
251	A	283	ASP	-1	-0.768	-0.847	38.943	-7.501	-7.501	0.000	0.000	0.000	0.000
252	A	284	ALA	0	0.027	0.006	42.509	0.168	0.168	0.000	0.000	0.000	0.000
253	A	285	LEU	0	0.037	0.024	40.003	0.156	0.156	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.012	0.003	42.516	0.117	0.117	0.000	0.000	0.000	0.000
255	A	287	GLU	-1	-0.875	-0.924	45.076	-6.172	-6.172	0.000	0.000	0.000	0.000
256	A	288	ALA	0	0.002	0.026	46.264	0.163	0.163	0.000	0.000	0.000	0.000
257	A	289	LEU	0	-0.007	0.011	44.142	0.096	0.096	0.000	0.000	0.000	0.000
258	A	290	ALA	0	-0.038	-0.028	48.245	0.132	0.132	0.000	0.000	0.000	0.000
259	A	291	SER	0	-0.096	-0.068	50.545	0.136	0.136	0.000	0.000	0.000	0.000
260	A	292	GLU	-1	-0.906	-0.949	51.827	-5.596	-5.596	0.000	0.000	0.000	0.000
261	A	293	HIS	0	-0.024	0.013	49.732	0.130	0.130	0.000	0.000	0.000	0.000
262	A	294	LEU	0	-0.007	-0.010	45.376	-0.028	-0.028	0.000	0.000	0.000	0.000
263	A	295	GLN	0	0.040	0.023	49.348	0.018	0.018	0.000	0.000	0.000	0.000
264	A	296	GLY	0	0.028	-0.003	46.639	0.023	0.023	0.000	0.000	0.000	0.000
265	A	297	TYR	0	-0.004	-0.009	36.639	-0.020	-0.020	0.000	0.000	0.000	0.000
266	A	298	ALA	0	0.029	0.019	39.890	0.026	0.026	0.000	0.000	0.000	0.000
267	A	299	GLY	0	0.085	0.045	36.188	-0.045	-0.045	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.794	-0.888	30.885	-9.718	-9.718	0.000	0.000	0.000	0.000
269	A	301	VAL	0	-0.048	0.004	28.956	-0.343	-0.343	0.000	0.000	0.000	0.000
270	A	302	TRP	0	-0.014	-0.033	30.236	0.380	0.380	0.000	0.000	0.000	0.000
271	A	303	TYR	0	-0.007	-0.002	28.588	-0.183	-0.183	0.000	0.000	0.000	0.000
272	A	304	PRO	0	-0.007	-0.010	28.023	0.353	0.353	0.000	0.000	0.000	0.000
273	A	305	GLN	0	0.042	0.009	25.566	0.668	0.668	0.000	0.000	0.000	0.000
274	A	306	PRO	0	0.101	0.041	24.440	-0.341	-0.341	0.000	0.000	0.000	0.000
275	A	307	ALA	0	0.021	0.031	27.458	0.105	0.105	0.000	0.000	0.000	0.000
276	A	308	PRO	0	0.016	0.006	31.122	0.065	0.065	0.000	0.000	0.000	0.000
277	A	309	ALA	0	0.013	0.014	32.969	0.136	0.136	0.000	0.000	0.000	0.000
278	A	310	ASP	-1	-0.893	-0.950	35.560	-7.982	-7.982	0.000	0.000	0.000	0.000
279	A	311	HIS	0	-0.060	-0.022	33.897	0.286	0.286	0.000	0.000	0.000	0.000
280	A	312	PRO	0	0.056	0.015	37.175	0.062	0.062	0.000	0.000	0.000	0.000
281	A	313	TRP	0	-0.048	-0.051	34.843	0.087	0.087	0.000	0.000	0.000	0.000
282	A	314	ARG	1	0.818	0.910	32.994	8.851	8.851	0.000	0.000	0.000	0.000
283	A	315	THR	0	0.000	-0.003	39.431	0.051	0.051	0.000	0.000	0.000	0.000
284	A	316	MET	0	-0.058	0.018	40.619	0.190	0.190	0.000	0.000	0.000	0.000
285	A	317	PRO	0	0.036	0.002	44.658	-0.043	-0.043	0.000	0.000	0.000	0.000
286	A	318	ARG	1	0.777	0.881	46.501	6.052	6.052	0.000	0.000	0.000	0.000
287	A	319	ASN	0	-0.043	-0.015	41.133	-0.174	-0.174	0.000	0.000	0.000	0.000
288	A	320	ALA	0	0.035	0.014	41.721	0.093	0.093	0.000	0.000	0.000	0.000
289	A	321	MET	0	-0.029	0.007	35.205	-0.102	-0.102	0.000	0.000	0.000	0.000
290	A	322	THR	0	-0.016	-0.005	33.324	0.061	0.061	0.000	0.000	0.000	0.000
291	A	323	VAL	0	-0.001	-0.013	30.384	-0.097	-0.097	0.000	0.000	0.000	0.000
292	A	324	HIS	0	0.019	0.023	25.783	-0.209	-0.209	0.000	0.000	0.000	0.000
293	A	325	TYR	0	-0.013	-0.022	27.503	-0.377	-0.377	0.000	0.000	0.000	0.000
294	A	326	SER	0	0.022	0.015	28.849	-0.204	-0.204	0.000	0.000	0.000	0.000
295	A	327	GLY	0	-0.015	-0.007	26.513	0.011	0.011	0.000	0.000	0.000	0.000
296	A	328	MET	0	-0.026	-0.013	23.457	-0.683	-0.683	0.000	0.000	0.000	0.000
297	A	329	THR	0	0.074	0.028	25.872	-0.166	-0.166	0.000	0.000	0.000	0.000
298	A	330	LEU	0	0.017	0.004	26.563	-0.397	-0.397	0.000	0.000	0.000	0.000
299	A	331	GLU	-1	-0.892	-0.956	25.964	-10.428	-10.428	0.000	0.000	0.000	0.000
300	A	332	ALA	0	-0.022	-0.007	25.505	-0.306	-0.306	0.000	0.000	0.000	0.000
301	A	333	GLN	0	0.001	-0.015	22.219	-0.946	-0.946	0.000	0.000	0.000	0.000
302	A	334	LYS	1	0.816	0.903	20.047	13.635	13.635	0.000	0.000	0.000	0.000
303	A	335	ARG	1	0.860	0.914	21.256	10.572	10.572	0.000	0.000	0.000	0.000
304	A	336	ILE	0	-0.028	-0.002	18.269	-0.416	-0.416	0.000	0.000	0.000	0.000
305	A	337	GLU	-1	-0.815	-0.903	16.983	-16.244	-16.244	0.000	0.000	0.000	0.000
306	A	338	ASP	-1	-0.842	-0.920	16.192	-15.648	-15.648	0.000	0.000	0.000	0.000
307	A	339	GLY	0	0.007	0.013	16.449	-0.462	-0.462	0.000	0.000	0.000	0.000
308	A	340	VAL	0	0.007	-0.003	12.148	-0.726	-0.726	0.000	0.000	0.000	0.000
309	A	341	LYS	1	0.791	0.902	11.846	16.682	16.682	0.000	0.000	0.000	0.000
310	A	342	ASP	-1	-0.848	-0.899	11.926	-18.131	-18.131	0.000	0.000	0.000	0.000
311	A	343	ILE	0	0.005	0.000	9.991	-0.821	-0.821	0.000	0.000	0.000	0.000
312	A	344	LEU	0	-0.007	-0.017	6.875	-1.543	-1.543	0.000	0.000	0.000	0.000
313	A	345	GLU	-1	-0.841	-0.905	7.266	-26.884	-26.884	0.000	0.000	0.000	0.000
314	A	346	ARG	1	0.819	0.896	8.431	15.987	15.987	0.000	0.000	0.000	0.000
318	A	350	HIS	0	-0.005	0.006	4.990	2.602	2.602	0.000	0.000	0.000	0.000
319	A	351	GLU	-1	-0.906	-0.934	7.907	-15.881	-15.881	0.000	0.000	0.000	0.000
320	A	352	PRO	0	-0.041	-0.016	10.361	-0.573	-0.573	0.000	0.000	0.000	0.000
321	A	353	PHE	0	0.042	0.007	8.079	0.526	0.526	0.000	0.000	0.000	0.000
322	A	354	GLN	0	-0.032	-0.020	13.525	1.160	1.160	0.000	0.000	0.000	0.000
323	A	355	ASP	-1	-0.897	-0.951	17.116	-12.583	-12.583	0.000	0.000	0.000	0.000
324	A	356	LYS	1	0.787	0.883	18.847	13.284	13.284	0.000	0.000	0.000	0.000
325	A	357	ASP	-1	-0.785	-0.869	16.094	-13.945	-13.945	0.000	0.000	0.000	0.000
326	A	358	ILE	0	-0.007	0.001	14.333	-0.808	-0.808	0.000	0.000	0.000	0.000
327	A	359	ILE	0	-0.056	-0.013	16.569	0.741	0.741	0.000	0.000	0.000	0.000
328	A	360	VAL	0	-0.039	-0.022	15.303	0.678	0.678	0.000	0.000	0.000	0.000
329	A	361	ALA	0	0.000	-0.008	14.198	-0.888	-0.888	0.000	0.000	0.000	0.000
330	A	362	SER	0	-0.032	-0.035	10.194	-0.311	-0.311	0.000	0.000	0.000	0.000
331	A	363	GLY	-1	-0.970	-0.971	9.096	-21.129	-21.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:MET)