FMO DATABASE

FMODB ID: JV7R9

Calculation Name: 3LT4-B-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | 2-(2-amino-4-chlorophenoxy)-5-chlorophenol

Ligand 3-letter code: NAD | FB4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LT4

Chain ID: B

ChEMBL ID:

UniProt ID: Q9BJJ9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4187936.085252
FMO2-HF: Nuclear repulsion	4073665.077391
FMO2-HF: Total energy	-114271.007861
FMO2-MP2: Total energy	-114603.086675

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:96:ASN)

Summations of interaction energy for fragment #1(A:96:ASN)

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.
14.438	17.524	14.225	-9.945	-7.366	-0.112

Interaction energy analysis for fragmet #1(A:96:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.752 / q_NPA : 0.859

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	98	ASP	-1	-0.821	-0.882	1.884	-136.471	-133.874	14.222	-9.767	-7.052	-0.111
4	A	99	ILE	0	0.012	0.007	3.810	7.605	7.888	0.004	-0.094	-0.194	-0.001
115	A	210	ASN	0	-0.048	-0.056	3.578	4.054	4.260	-0.001	-0.084	-0.120	0.000
5	A	100	CYS	0	-0.034	-0.005	7.621	1.373	1.373	0.000	0.000	0.000	0.000
6	A	101	PHE	0	0.024	0.028	10.380	1.421	1.421	0.000	0.000	0.000	0.000
7	A	102	ILE	0	0.012	-0.009	13.960	0.191	0.191	0.000	0.000	0.000	0.000
8	A	103	ALA	0	0.035	0.038	16.561	0.849	0.849	0.000	0.000	0.000	0.000
9	A	104	GLY	0	-0.008	-0.008	19.933	0.237	0.237	0.000	0.000	0.000	0.000
10	A	105	ILE	0	-0.022	-0.009	18.006	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	106	GLY	0	0.045	0.005	22.646	0.240	0.240	0.000	0.000	0.000	0.000
12	A	107	ASP	-1	-0.898	-0.929	24.921	-11.002	-11.002	0.000	0.000	0.000	0.000
13	A	108	THR	0	-0.006	-0.023	23.215	-0.408	-0.408	0.000	0.000	0.000	0.000
14	A	109	ASN	0	-0.020	-0.013	24.373	-0.122	-0.122	0.000	0.000	0.000	0.000
15	A	110	GLY	0	0.004	0.007	24.796	0.253	0.253	0.000	0.000	0.000	0.000
16	A	111	TYR	0	0.034	-0.025	21.628	-0.641	-0.641	0.000	0.000	0.000	0.000
17	A	112	GLY	0	0.049	0.029	19.142	-0.749	-0.749	0.000	0.000	0.000	0.000
18	A	113	TRP	0	0.005	0.004	18.115	-1.264	-1.264	0.000	0.000	0.000	0.000
19	A	114	GLY	0	0.044	0.022	18.294	-0.612	-0.612	0.000	0.000	0.000	0.000
20	A	115	ILE	0	0.021	-0.001	14.783	-0.949	-0.949	0.000	0.000	0.000	0.000
21	A	116	ALA	0	0.008	0.003	14.080	-1.719	-1.719	0.000	0.000	0.000	0.000
22	A	117	LYS	1	0.850	0.920	13.578	13.522	13.522	0.000	0.000	0.000	0.000
23	A	118	GLU	-1	-0.812	-0.877	14.181	-20.335	-20.335	0.000	0.000	0.000	0.000
24	A	119	LEU	0	0.037	0.012	9.416	-1.942	-1.942	0.000	0.000	0.000	0.000
25	A	120	SER	0	0.025	0.022	9.261	-2.780	-2.780	0.000	0.000	0.000	0.000
26	A	121	LYS	1	0.871	0.923	10.412	18.097	18.097	0.000	0.000	0.000	0.000
27	A	122	ARG	1	0.802	0.879	7.198	25.891	25.891	0.000	0.000	0.000	0.000
28	A	123	ASN	0	-0.025	-0.016	5.866	-2.992	-2.992	0.000	0.000	0.000	0.000
29	A	124	VAL	0	-0.020	0.007	5.497	-4.019	-4.019	0.000	0.000	0.000	0.000
30	A	125	LYS	1	0.859	0.906	6.467	39.627	39.627	0.000	0.000	0.000	0.000
31	A	126	ILE	0	0.002	-0.004	8.616	-0.038	-0.038	0.000	0.000	0.000	0.000
32	A	127	ILE	0	0.037	0.025	11.855	1.337	1.337	0.000	0.000	0.000	0.000
33	A	128	PHE	0	-0.020	-0.019	14.638	0.149	0.149	0.000	0.000	0.000	0.000
34	A	129	GLY	0	0.046	0.018	18.048	0.283	0.283	0.000	0.000	0.000	0.000
35	A	130	ILE	0	-0.048	-0.017	20.661	0.345	0.345	0.000	0.000	0.000	0.000
36	A	131	TRP	0	0.035	0.010	23.828	0.331	0.331	0.000	0.000	0.000	0.000
37	A	132	PRO	0	0.040	0.014	27.294	0.188	0.188	0.000	0.000	0.000	0.000
38	A	133	PRO	0	-0.024	0.003	29.793	0.199	0.199	0.000	0.000	0.000	0.000
39	A	134	VAL	0	0.034	0.003	27.825	0.273	0.273	0.000	0.000	0.000	0.000
40	A	135	TYR	0	0.022	0.025	24.008	0.257	0.257	0.000	0.000	0.000	0.000
41	A	136	ASN	0	0.015	-0.021	28.035	-0.305	-0.305	0.000	0.000	0.000	0.000
42	A	137	ILE	0	-0.053	-0.025	30.539	0.136	0.136	0.000	0.000	0.000	0.000
43	A	138	PHE	0	0.040	0.029	21.920	0.088	0.088	0.000	0.000	0.000	0.000
44	A	139	MET	0	0.007	0.007	23.308	-0.303	-0.303	0.000	0.000	0.000	0.000
45	A	140	LYS	1	0.938	0.976	26.838	9.246	9.246	0.000	0.000	0.000	0.000
46	A	141	ASN	0	-0.021	-0.026	28.412	0.368	0.368	0.000	0.000	0.000	0.000
47	A	142	TYR	0	0.029	0.014	19.320	0.210	0.210	0.000	0.000	0.000	0.000
48	A	143	LYS	1	0.966	0.982	25.604	11.697	11.697	0.000	0.000	0.000	0.000
49	A	144	ASN	0	-0.053	-0.008	27.420	0.276	0.276	0.000	0.000	0.000	0.000
50	A	145	GLY	0	0.126	0.066	26.483	0.351	0.351	0.000	0.000	0.000	0.000
51	A	146	LYS	1	0.792	0.882	27.550	9.828	9.828	0.000	0.000	0.000	0.000
52	A	147	PHE	0	0.023	0.010	23.723	0.143	0.143	0.000	0.000	0.000	0.000
53	A	148	ASP	-1	-0.805	-0.891	23.576	-13.244	-13.244	0.000	0.000	0.000	0.000
54	A	149	ASN	0	0.009	-0.013	23.538	-0.350	-0.350	0.000	0.000	0.000	0.000
55	A	150	ASP	-1	-0.822	-0.876	23.533	-12.427	-12.427	0.000	0.000	0.000	0.000
56	A	151	MET	0	-0.033	-0.017	19.438	-0.914	-0.914	0.000	0.000	0.000	0.000
57	A	152	ILE	0	-0.015	0.015	19.104	-0.877	-0.877	0.000	0.000	0.000	0.000
58	A	153	ILE	0	-0.087	-0.047	15.502	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	154	ASP	-1	-0.819	-0.927	18.582	-16.122	-16.122	0.000	0.000	0.000	0.000
60	A	155	LYS	1	0.898	0.946	20.978	11.775	11.775	0.000	0.000	0.000	0.000
61	A	156	ASP	-1	-0.921	-0.922	17.583	-16.345	-16.345	0.000	0.000	0.000	0.000
62	A	157	LYS	1	0.875	0.940	10.611	25.626	25.626	0.000	0.000	0.000	0.000
63	A	158	LYS	1	0.834	0.892	16.913	15.102	15.102	0.000	0.000	0.000	0.000
64	A	159	MET	0	-0.062	-0.016	14.804	-0.971	-0.971	0.000	0.000	0.000	0.000
65	A	160	ASN	0	-0.009	0.004	12.431	2.044	2.044	0.000	0.000	0.000	0.000
66	A	161	ILE	0	-0.048	-0.034	12.919	-1.368	-1.368	0.000	0.000	0.000	0.000
67	A	162	LEU	0	-0.038	-0.002	10.670	0.173	0.173	0.000	0.000	0.000	0.000
68	A	163	ASP	-1	-0.730	-0.839	13.865	-15.874	-15.874	0.000	0.000	0.000	0.000
69	A	164	MET	0	-0.060	-0.035	16.939	-0.375	-0.375	0.000	0.000	0.000	0.000
70	A	165	LEU	0	0.039	0.030	18.425	0.767	0.767	0.000	0.000	0.000	0.000
71	A	166	PRO	0	-0.031	0.001	21.838	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	167	PHE	0	0.047	-0.006	22.347	-0.287	-0.287	0.000	0.000	0.000	0.000
73	A	168	ASP	-1	-0.770	-0.869	24.698	-10.476	-10.476	0.000	0.000	0.000	0.000
74	A	169	ALA	0	0.004	0.008	25.108	0.018	0.018	0.000	0.000	0.000	0.000
75	A	170	SER	0	-0.085	-0.067	26.686	0.229	0.229	0.000	0.000	0.000	0.000
76	A	171	PHE	0	-0.009	0.000	28.896	0.299	0.299	0.000	0.000	0.000	0.000
77	A	172	ASP	-1	-0.751	-0.834	27.308	-11.825	-11.825	0.000	0.000	0.000	0.000
78	A	173	THR	0	-0.013	-0.031	26.895	-0.415	-0.415	0.000	0.000	0.000	0.000
79	A	174	ALA	0	0.049	0.011	29.225	0.289	0.289	0.000	0.000	0.000	0.000
80	A	175	ASN	0	-0.053	-0.031	31.131	0.479	0.479	0.000	0.000	0.000	0.000
81	A	176	ASP	-1	-0.837	-0.887	31.662	-9.817	-9.817	0.000	0.000	0.000	0.000
82	A	177	ILE	0	-0.078	-0.022	30.956	0.131	0.131	0.000	0.000	0.000	0.000
83	A	178	ASP	-1	-0.777	-0.853	34.644	-8.352	-8.352	0.000	0.000	0.000	0.000
84	A	179	GLU	-1	-0.912	-0.972	38.064	-7.522	-7.522	0.000	0.000	0.000	0.000
85	A	180	GLU	-1	-0.932	-0.949	40.675	-7.644	-7.644	0.000	0.000	0.000	0.000
86	A	181	THR	0	-0.074	-0.092	34.214	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	182	LYS	1	0.852	0.921	35.409	8.662	8.662	0.000	0.000	0.000	0.000
88	A	183	ASN	0	-0.007	-0.002	36.969	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	184	ASN	0	0.031	0.039	37.248	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	185	LYS	1	0.978	0.982	37.651	8.057	8.057	0.000	0.000	0.000	0.000
91	A	186	ARG	1	0.784	0.869	33.409	9.148	9.148	0.000	0.000	0.000	0.000
92	A	187	TYR	0	-0.008	-0.032	31.417	-0.261	-0.261	0.000	0.000	0.000	0.000
93	A	188	ASN	0	0.055	0.039	33.503	-0.126	-0.126	0.000	0.000	0.000	0.000
94	A	189	MET	0	-0.075	-0.012	32.738	0.072	0.072	0.000	0.000	0.000	0.000
95	A	190	LEU	0	-0.055	-0.020	28.681	-0.326	-0.326	0.000	0.000	0.000	0.000
96	A	191	GLN	0	0.032	0.003	28.839	0.015	0.015	0.000	0.000	0.000	0.000
97	A	192	ASN	0	-0.027	-0.022	25.074	-0.219	-0.219	0.000	0.000	0.000	0.000
98	A	193	TYR	0	0.046	0.027	24.820	-0.505	-0.505	0.000	0.000	0.000	0.000
99	A	194	THR	0	-0.024	-0.035	26.316	-0.119	-0.119	0.000	0.000	0.000	0.000
100	A	195	ILE	0	-0.033	-0.019	22.230	-0.720	-0.720	0.000	0.000	0.000	0.000
101	A	196	GLU	-1	-0.894	-0.950	22.212	-12.626	-12.626	0.000	0.000	0.000	0.000
102	A	197	ASP	-1	-0.864	-0.898	22.890	-12.292	-12.292	0.000	0.000	0.000	0.000
103	A	198	VAL	0	-0.009	-0.009	19.204	-0.514	-0.514	0.000	0.000	0.000	0.000
104	A	199	ALA	0	0.004	0.014	18.210	-0.985	-0.985	0.000	0.000	0.000	0.000
105	A	200	ASN	0	0.025	0.001	18.338	-1.234	-1.234	0.000	0.000	0.000	0.000
106	A	201	LEU	0	-0.023	-0.010	20.100	-0.311	-0.311	0.000	0.000	0.000	0.000
107	A	202	ILE	0	-0.018	-0.012	14.149	-0.589	-0.589	0.000	0.000	0.000	0.000
108	A	203	HIS	0	0.007	0.001	15.349	-1.863	-1.863	0.000	0.000	0.000	0.000
109	A	204	GLN	0	-0.058	-0.030	16.409	-0.771	-0.771	0.000	0.000	0.000	0.000
110	A	205	LYS	1	0.851	0.919	17.131	16.250	16.250	0.000	0.000	0.000	0.000
111	A	206	TYR	0	-0.056	-0.068	11.890	-0.392	-0.392	0.000	0.000	0.000	0.000
112	A	207	GLY	0	0.013	0.033	11.700	-2.339	-2.339	0.000	0.000	0.000	0.000
113	A	208	LYS	1	0.857	0.932	10.529	21.340	21.340	0.000	0.000	0.000	0.000
114	A	209	ILE	0	0.027	0.015	8.810	-3.694	-3.694	0.000	0.000	0.000	0.000
116	A	211	MET	0	-0.011	0.005	5.441	1.808	1.808	0.000	0.000	0.000	0.000
117	A	212	LEU	0	0.032	0.016	9.784	1.059	1.059	0.000	0.000	0.000	0.000
118	A	213	VAL	0	0.001	-0.009	13.555	0.370	0.370	0.000	0.000	0.000	0.000
119	A	214	HIS	0	-0.010	-0.006	16.240	0.144	0.144	0.000	0.000	0.000	0.000
120	A	215	SER	0	-0.010	-0.029	19.873	0.187	0.187	0.000	0.000	0.000	0.000
121	A	216	LEU	0	-0.038	-0.011	21.573	0.488	0.488	0.000	0.000	0.000	0.000
122	A	217	ALA	0	-0.004	-0.013	24.927	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	218	ASN	0	-0.045	-0.024	28.478	0.306	0.306	0.000	0.000	0.000	0.000
124	A	219	ALA	0	0.095	0.037	31.819	-0.033	-0.033	0.000	0.000	0.000	0.000
125	A	220	LYS	1	0.856	0.928	35.417	8.662	8.662	0.000	0.000	0.000	0.000
126	A	221	GLU	-1	-0.743	-0.826	38.625	-7.250	-7.250	0.000	0.000	0.000	0.000
127	A	222	VAL	0	0.005	0.005	35.606	0.144	0.144	0.000	0.000	0.000	0.000
128	A	223	GLN	0	-0.011	-0.002	38.692	0.092	0.092	0.000	0.000	0.000	0.000
129	A	224	LYS	1	0.828	0.918	41.737	7.326	7.326	0.000	0.000	0.000	0.000
130	A	225	ASP	-1	-0.810	-0.889	42.289	-7.149	-7.149	0.000	0.000	0.000	0.000
131	A	226	LEU	0	0.002	-0.009	40.625	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	227	LEU	0	0.010	0.012	43.584	0.006	0.006	0.000	0.000	0.000	0.000
133	A	228	ASN	0	-0.035	-0.032	46.922	0.192	0.192	0.000	0.000	0.000	0.000
134	A	229	THR	0	-0.090	-0.045	41.071	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	230	SER	0	-0.021	-0.047	44.209	0.063	0.063	0.000	0.000	0.000	0.000
136	A	231	ARG	1	1.004	0.983	43.039	6.899	6.899	0.000	0.000	0.000	0.000
137	A	232	LYS	1	0.975	0.987	40.286	7.762	7.762	0.000	0.000	0.000	0.000
138	A	233	GLY	0	0.027	0.013	40.098	-0.212	-0.212	0.000	0.000	0.000	0.000
139	A	234	TYR	0	0.038	0.020	38.451	-0.272	-0.272	0.000	0.000	0.000	0.000
140	A	235	LEU	0	-0.009	-0.012	37.243	-0.241	-0.241	0.000	0.000	0.000	0.000
141	A	236	ASP	-1	-0.863	-0.919	35.939	-9.272	-9.272	0.000	0.000	0.000	0.000
142	A	237	ALA	0	0.046	0.018	34.081	-0.335	-0.335	0.000	0.000	0.000	0.000
143	A	238	LEU	0	-0.003	-0.009	32.514	-0.368	-0.368	0.000	0.000	0.000	0.000
144	A	239	SER	0	-0.041	-0.001	31.578	-0.360	-0.360	0.000	0.000	0.000	0.000
145	A	240	LYS	1	0.896	0.944	29.724	9.410	9.410	0.000	0.000	0.000	0.000
146	A	241	SER	0	0.015	0.013	28.116	-0.596	-0.596	0.000	0.000	0.000	0.000
147	A	242	SER	0	-0.022	-0.014	27.680	-0.213	-0.213	0.000	0.000	0.000	0.000
148	A	243	TYR	0	-0.026	-0.022	26.989	-0.486	-0.486	0.000	0.000	0.000	0.000
149	A	244	SER	0	0.033	0.004	25.574	-0.504	-0.504	0.000	0.000	0.000	0.000
150	A	245	LEU	0	-0.006	0.005	20.368	-0.618	-0.618	0.000	0.000	0.000	0.000
151	A	246	ILE	0	0.043	0.021	22.378	-0.665	-0.665	0.000	0.000	0.000	0.000
152	A	247	SER	0	-0.054	-0.049	23.892	-0.532	-0.532	0.000	0.000	0.000	0.000
153	A	248	LEU	0	-0.006	-0.013	18.917	-0.356	-0.356	0.000	0.000	0.000	0.000
154	A	249	CYS	0	-0.065	-0.019	19.229	-0.945	-0.945	0.000	0.000	0.000	0.000
155	A	250	LYS	1	0.932	0.968	20.110	11.284	11.284	0.000	0.000	0.000	0.000
156	A	251	TYR	0	0.019	0.010	21.399	0.072	0.072	0.000	0.000	0.000	0.000
157	A	252	PHE	0	0.033	-0.004	15.292	-0.528	-0.528	0.000	0.000	0.000	0.000
158	A	253	VAL	0	-0.008	0.002	15.942	-1.401	-1.401	0.000	0.000	0.000	0.000
159	A	254	ASN	0	-0.033	-0.006	15.955	-0.693	-0.693	0.000	0.000	0.000	0.000
160	A	255	ILE	0	-0.058	-0.021	14.374	-0.331	-0.331	0.000	0.000	0.000	0.000
161	A	256	MET	0	-0.037	0.001	11.285	-1.341	-1.341	0.000	0.000	0.000	0.000
162	A	257	LYS	1	0.927	0.976	5.383	45.985	45.985	0.000	0.000	0.000	0.000
163	A	258	PRO	0	0.077	0.048	9.668	0.157	0.157	0.000	0.000	0.000	0.000
164	A	259	GLN	0	-0.045	-0.023	7.915	-2.110	-2.110	0.000	0.000	0.000	0.000
165	A	260	SER	0	-0.014	-0.019	9.310	-3.183	-3.183	0.000	0.000	0.000	0.000
166	A	261	SER	0	-0.089	-0.041	10.312	2.971	2.971	0.000	0.000	0.000	0.000
167	A	262	ILE	0	0.049	0.017	12.016	-0.912	-0.912	0.000	0.000	0.000	0.000
168	A	263	ILE	0	-0.007	-0.003	14.803	0.617	0.617	0.000	0.000	0.000	0.000
169	A	264	SER	0	0.049	0.038	17.160	0.142	0.142	0.000	0.000	0.000	0.000
170	A	265	LEU	0	-0.005	0.014	20.253	-0.160	-0.160	0.000	0.000	0.000	0.000
171	A	266	THR	0	-0.007	-0.041	22.994	0.580	0.580	0.000	0.000	0.000	0.000
172	A	267	TYR	0	0.003	-0.005	26.438	-0.100	-0.100	0.000	0.000	0.000	0.000
173	A	268	HIS	0	0.105	0.064	29.540	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	269	ALA	0	-0.016	0.002	32.166	0.262	0.262	0.000	0.000	0.000	0.000
175	A	270	SER	0	-0.072	-0.055	30.646	0.359	0.359	0.000	0.000	0.000	0.000
176	A	271	GLN	0	-0.043	-0.027	31.490	0.444	0.444	0.000	0.000	0.000	0.000
177	A	272	LYS	1	0.907	0.953	35.066	8.837	8.837	0.000	0.000	0.000	0.000
178	A	273	VAL	0	0.016	0.008	37.386	-0.139	-0.139	0.000	0.000	0.000	0.000
179	A	274	VAL	0	0.028	0.024	35.913	0.060	0.060	0.000	0.000	0.000	0.000
180	A	275	PRO	0	0.007	-0.008	39.105	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	276	GLY	0	0.037	0.014	40.863	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	277	TYR	0	-0.024	-0.007	30.804	-0.196	-0.196	0.000	0.000	0.000	0.000
183	A	278	GLY	0	0.049	0.022	37.581	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	279	GLY	0	-0.004	-0.006	37.721	-0.267	-0.267	0.000	0.000	0.000	0.000
185	A	280	GLY	0	0.003	-0.013	38.122	-0.078	-0.078	0.000	0.000	0.000	0.000
186	A	281	MET	0	-0.032	-0.008	30.723	-0.258	-0.258	0.000	0.000	0.000	0.000
187	A	282	SER	0	0.034	0.022	33.337	-0.318	-0.318	0.000	0.000	0.000	0.000
188	A	283	SER	0	0.043	0.010	34.137	-0.213	-0.213	0.000	0.000	0.000	0.000
189	A	284	ALA	0	0.014	0.011	31.906	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	285	LYS	1	0.852	0.944	26.425	11.456	11.456	0.000	0.000	0.000	0.000
191	A	286	ALA	0	0.057	0.020	29.739	-0.302	-0.302	0.000	0.000	0.000	0.000
192	A	287	ALA	0	-0.045	-0.012	31.448	-0.108	-0.108	0.000	0.000	0.000	0.000
193	A	288	LEU	0	0.030	0.023	24.335	-0.271	-0.271	0.000	0.000	0.000	0.000
194	A	289	GLU	-1	-0.756	-0.816	26.084	-11.575	-11.575	0.000	0.000	0.000	0.000
195	A	290	SER	0	-0.036	-0.030	27.293	-0.178	-0.178	0.000	0.000	0.000	0.000
196	A	291	ASP	-1	-0.871	-0.939	26.637	-11.343	-11.343	0.000	0.000	0.000	0.000
197	A	292	THR	0	-0.052	-0.040	21.687	-0.643	-0.643	0.000	0.000	0.000	0.000
198	A	293	ARG	1	0.928	0.970	23.142	10.707	10.707	0.000	0.000	0.000	0.000
199	A	294	VAL	0	-0.002	0.001	25.348	-0.188	-0.188	0.000	0.000	0.000	0.000
200	A	295	LEU	0	0.002	-0.015	21.780	-0.134	-0.134	0.000	0.000	0.000	0.000
201	A	296	ALA	0	0.011	0.016	20.662	-0.514	-0.514	0.000	0.000	0.000	0.000
202	A	297	TYR	0	-0.028	-0.004	21.384	-0.366	-0.366	0.000	0.000	0.000	0.000
203	A	298	HIS	0	0.030	0.001	22.974	-0.434	-0.434	0.000	0.000	0.000	0.000
204	A	299	LEU	0	-0.010	-0.003	18.028	-0.199	-0.199	0.000	0.000	0.000	0.000
205	A	300	GLY	0	0.037	0.027	18.160	-0.830	-0.830	0.000	0.000	0.000	0.000
206	A	301	ARG	1	0.873	0.931	18.737	12.102	12.102	0.000	0.000	0.000	0.000
207	A	302	ASN	0	0.002	0.001	20.791	0.238	0.238	0.000	0.000	0.000	0.000
208	A	303	TYR	0	0.013	0.006	16.197	0.104	0.104	0.000	0.000	0.000	0.000
209	A	304	ASN	0	-0.051	-0.011	13.015	-1.516	-1.516	0.000	0.000	0.000	0.000
210	A	305	ILE	0	-0.031	-0.013	13.009	-2.046	-2.046	0.000	0.000	0.000	0.000
211	A	306	ARG	1	0.812	0.908	11.196	25.986	25.986	0.000	0.000	0.000	0.000
212	A	307	ILE	0	0.018	0.004	15.440	-0.680	-0.680	0.000	0.000	0.000	0.000
213	A	308	ASN	0	-0.032	-0.023	16.526	1.502	1.502	0.000	0.000	0.000	0.000
214	A	309	THR	0	-0.007	-0.006	19.412	-0.087	-0.087	0.000	0.000	0.000	0.000
215	A	310	ILE	0	0.016	0.010	17.827	0.067	0.067	0.000	0.000	0.000	0.000
216	A	311	SER	0	-0.034	-0.010	22.210	0.353	0.353	0.000	0.000	0.000	0.000
217	A	312	ALA	0	0.026	0.012	24.190	0.011	0.011	0.000	0.000	0.000	0.000
218	A	313	GLY	0	0.054	0.021	25.929	0.505	0.505	0.000	0.000	0.000	0.000
219	A	314	PRO	0	-0.036	0.011	28.396	-0.338	-0.338	0.000	0.000	0.000	0.000
220	A	315	LEU	0	0.039	0.018	25.402	-0.049	-0.049	0.000	0.000	0.000	0.000
221	A	316	LYS	1	0.860	0.910	29.591	8.823	8.823	0.000	0.000	0.000	0.000
222	A	317	SER	0	0.017	0.014	28.085	0.016	0.016	0.000	0.000	0.000	0.000
223	A	318	ARG	1	0.880	0.901	28.628	11.020	11.020	0.000	0.000	0.000	0.000
224	A	319	ALA	0	0.005	-0.005	29.709	0.308	0.308	0.000	0.000	0.000	0.000
225	A	320	ALA	0	0.026	0.010	31.161	0.249	0.249	0.000	0.000	0.000	0.000
226	A	321	THR	0	-0.012	-0.012	32.886	0.339	0.339	0.000	0.000	0.000	0.000
227	A	322	ALA	0	-0.043	-0.022	35.114	0.282	0.282	0.000	0.000	0.000	0.000
228	A	323	ILE	0	-0.017	0.008	33.490	0.128	0.128	0.000	0.000	0.000	0.000
229	A	324	ASN	0	0.008	0.012	37.621	0.152	0.152	0.000	0.000	0.000	0.000
230	A	325	LYS	1	0.934	0.979	40.823	6.808	6.808	0.000	0.000	0.000	0.000
231	A	326	LEU	-1	-0.896	-0.939	44.311	-6.956	-6.956	0.000	0.000	0.000	0.000
232	A	367	THR	0	-0.014	-0.039	39.496	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	368	PHE	0	-0.033	-0.026	35.095	-0.089	-0.089	0.000	0.000	0.000	0.000
234	A	369	ILE	0	-0.006	-0.003	32.531	-0.100	-0.100	0.000	0.000	0.000	0.000
235	A	370	ASP	-1	-0.777	-0.839	36.297	-8.595	-8.595	0.000	0.000	0.000	0.000
236	A	371	TYR	0	0.030	0.022	38.543	0.016	0.016	0.000	0.000	0.000	0.000
237	A	372	ALA	0	0.005	-0.001	35.360	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	373	ILE	0	-0.040	-0.025	32.895	-0.200	-0.200	0.000	0.000	0.000	0.000
239	A	374	GLU	-1	-0.882	-0.937	35.685	-7.909	-7.909	0.000	0.000	0.000	0.000
240	A	375	TYR	0	0.006	-0.004	37.838	0.062	0.062	0.000	0.000	0.000	0.000
241	A	376	SER	0	-0.029	-0.017	32.376	-0.051	-0.051	0.000	0.000	0.000	0.000
242	A	377	GLU	-1	-0.883	-0.957	33.628	-9.524	-9.524	0.000	0.000	0.000	0.000
243	A	378	LYS	1	0.861	0.956	36.223	7.389	7.389	0.000	0.000	0.000	0.000
244	A	379	TYR	0	-0.040	-0.061	38.343	0.111	0.111	0.000	0.000	0.000	0.000
245	A	380	ALA	0	-0.028	-0.008	33.000	-0.058	-0.058	0.000	0.000	0.000	0.000
246	A	381	PRO	0	-0.019	-0.017	33.056	0.078	0.078	0.000	0.000	0.000	0.000
247	A	382	LEU	0	-0.061	-0.014	28.491	0.013	0.013	0.000	0.000	0.000	0.000
248	A	383	ARG	1	0.922	0.940	32.468	8.207	8.207	0.000	0.000	0.000	0.000
249	A	384	GLN	0	-0.056	-0.010	27.360	0.237	0.237	0.000	0.000	0.000	0.000
250	A	385	LYS	1	0.998	0.998	29.884	10.149	10.149	0.000	0.000	0.000	0.000
251	A	386	LEU	0	-0.040	0.001	25.662	-0.314	-0.314	0.000	0.000	0.000	0.000
252	A	387	LEU	0	-0.022	-0.015	24.198	0.231	0.231	0.000	0.000	0.000	0.000
253	A	388	SER	0	-0.009	-0.017	22.203	-0.463	-0.463	0.000	0.000	0.000	0.000
254	A	389	THR	0	0.029	0.000	19.170	-0.577	-0.577	0.000	0.000	0.000	0.000
255	A	390	ASP	-1	-0.805	-0.884	19.189	-14.430	-14.430	0.000	0.000	0.000	0.000
256	A	391	ILE	0	0.029	0.014	19.811	-0.743	-0.743	0.000	0.000	0.000	0.000
257	A	392	GLY	0	0.009	0.001	16.991	-0.870	-0.870	0.000	0.000	0.000	0.000
258	A	393	SER	0	-0.062	-0.033	15.295	-1.689	-1.689	0.000	0.000	0.000	0.000
259	A	394	VAL	0	0.043	0.022	15.301	-1.358	-1.358	0.000	0.000	0.000	0.000
260	A	395	ALA	0	0.008	-0.003	15.187	-0.773	-0.773	0.000	0.000	0.000	0.000
261	A	396	SER	0	-0.036	-0.017	10.386	-1.451	-1.451	0.000	0.000	0.000	0.000
262	A	397	PHE	0	0.050	0.024	10.947	-2.472	-2.472	0.000	0.000	0.000	0.000
263	A	398	LEU	0	0.012	0.021	12.453	-1.411	-1.411	0.000	0.000	0.000	0.000
264	A	399	LEU	0	-0.017	0.000	9.866	-0.129	-0.129	0.000	0.000	0.000	0.000
265	A	400	SER	0	-0.036	-0.015	7.716	-3.333	-3.333	0.000	0.000	0.000	0.000
266	A	401	ARG	1	0.896	0.918	6.343	36.034	36.034	0.000	0.000	0.000	0.000
267	A	402	GLU	-1	-0.861	-0.929	9.268	-27.206	-27.206	0.000	0.000	0.000	0.000
268	A	403	SER	0	-0.040	-0.026	12.084	2.122	2.122	0.000	0.000	0.000	0.000
269	A	404	ARG	1	0.934	0.966	11.821	22.751	22.751	0.000	0.000	0.000	0.000
270	A	405	ALA	0	0.000	-0.004	14.145	0.455	0.455	0.000	0.000	0.000	0.000
271	A	406	ILE	0	-0.010	0.009	16.890	1.104	1.104	0.000	0.000	0.000	0.000
272	A	407	THR	0	0.040	0.021	17.054	-1.357	-1.357	0.000	0.000	0.000	0.000
273	A	408	GLY	0	0.028	0.009	19.362	0.770	0.770	0.000	0.000	0.000	0.000
274	A	409	GLN	0	-0.068	-0.037	21.367	1.097	1.097	0.000	0.000	0.000	0.000
275	A	410	THR	0	0.002	-0.004	22.341	-0.311	-0.311	0.000	0.000	0.000	0.000
276	A	411	ILE	0	-0.020	-0.010	20.132	0.358	0.358	0.000	0.000	0.000	0.000
277	A	412	TYR	0	0.023	-0.012	23.261	-0.208	-0.208	0.000	0.000	0.000	0.000
278	A	413	VAL	0	-0.049	-0.024	21.304	-0.345	-0.345	0.000	0.000	0.000	0.000
279	A	414	ASP	-1	-0.741	-0.878	24.788	-11.040	-11.040	0.000	0.000	0.000	0.000
280	A	415	ASN	0	0.013	0.016	27.670	0.009	0.009	0.000	0.000	0.000	0.000
281	A	416	GLY	0	0.050	0.027	29.471	0.261	0.261	0.000	0.000	0.000	0.000
282	A	417	LEU	0	-0.010	-0.003	30.982	0.267	0.267	0.000	0.000	0.000	0.000
283	A	418	ASN	0	-0.095	-0.081	29.984	0.396	0.396	0.000	0.000	0.000	0.000
284	A	419	ILE	0	-0.013	-0.003	32.503	0.160	0.160	0.000	0.000	0.000	0.000
285	A	420	MET	0	-0.023	0.011	35.118	0.164	0.164	0.000	0.000	0.000	0.000
286	A	421	PHE	0	-0.057	-0.026	38.258	0.032	0.032	0.000	0.000	0.000	0.000
287	A	422	LEU	0	-0.032	-0.029	41.377	0.117	0.117	0.000	0.000	0.000	0.000
288	A	423	PRO	0	-0.034	-0.002	42.578	-0.124	-0.124	0.000	0.000	0.000	0.000
289	A	424	ASP	-2	-1.783	-1.865	42.887	-14.516	-14.516	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:96:ASN)