FMO DATABASE

FMODB ID: Y1L22

Calculation Name: 7DJS-D-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 7DJS

Chain ID: D

ChEMBL ID:

UniProt ID:

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	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2832735.665844
FMO2-HF: Nuclear repulsion	2742077.850545
FMO2-HF: Total energy	-90657.815299
FMO2-MP2: Total energy	-90918.66091

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-227.674	-220.588	4.887	-6.605	-5.37	-0.082

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.776 / q_NPA : 1.877

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	5	LEU	0	0.057	0.050	2.831	14.217	16.506	0.035	-1.042	-1.282	-0.002
4	A	6	SER	0	-0.091	-0.080	1.936	-45.360	-41.026	4.855	-5.466	-3.724	-0.080
5	A	7	GLY	0	0.018	0.013	4.229	7.523	7.670	-0.001	-0.052	-0.095	0.000
29	A	31	GLY	0	-0.047	-0.020	4.171	-17.990	-17.831	-0.001	-0.038	-0.120	0.000
232	A	234	ASP	-1	-0.785	-0.873	5.049	-82.267	-82.110	-0.001	-0.007	-0.149	0.000
6	A	8	GLN	0	-0.004	-0.013	6.635	-1.743	-1.743	0.000	0.000	0.000	0.000
7	A	9	VAL	0	-0.015	0.001	8.853	0.858	0.858	0.000	0.000	0.000	0.000
8	A	10	ALA	0	-0.005	-0.001	10.883	-0.475	-0.475	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.002	0.011	12.608	1.798	1.798	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.046	-0.014	15.490	-0.637	-0.637	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.034	0.015	17.984	1.082	1.082	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.041	0.019	21.761	-0.297	-0.297	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.000	-0.003	20.916	-0.499	-0.499	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.009	0.012	21.606	-0.616	-0.616	0.000	0.000	0.000	0.000
15	A	17	ALA	0	-0.006	-0.012	24.243	0.248	0.248	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.007	-0.004	23.222	-0.621	-0.621	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.083	0.032	19.935	-1.007	-1.007	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.032	0.037	19.034	-1.716	-1.716	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.863	0.927	18.393	23.022	23.022	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.046	0.016	17.620	-1.396	-1.396	0.000	0.000	0.000	0.000
21	A	23	THR	0	-0.011	-0.029	14.222	-2.519	-2.519	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.017	0.001	13.550	-2.806	-2.806	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.026	-0.003	13.546	-1.342	-1.342	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.003	0.007	11.408	-2.285	-2.285	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.011	-0.017	8.976	-4.565	-4.565	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.031	0.021	8.524	-4.886	-4.886	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.023	-0.004	9.244	-2.827	-2.827	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.080	-0.036	5.122	-4.710	-4.710	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.078	-0.025	6.005	0.880	0.880	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.826	0.903	7.999	46.699	46.699	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.021	-0.017	11.699	0.232	0.232	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.012	0.001	14.143	1.901	1.901	0.000	0.000	0.000	0.000
34	A	36	VAL	0	-0.011	-0.002	17.565	-0.525	-0.525	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.031	0.010	19.766	1.029	1.029	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.813	-0.910	22.788	-22.408	-22.408	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.013	0.009	26.018	0.395	0.395	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.844	-0.929	28.537	-19.616	-19.616	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.025	-0.015	27.606	-0.675	-0.675	0.000	0.000	0.000	0.000
40	A	42	ALA	0	-0.010	0.012	28.087	-0.361	-0.361	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.013	-0.005	27.019	-0.498	-0.498	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.004	-0.001	23.973	-1.009	-1.009	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.890	-0.958	23.094	-23.731	-23.731	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.003	0.006	23.846	-0.629	-0.629	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.073	-0.043	19.026	-0.456	-0.456	0.000	0.000	0.000	0.000
46	A	48	VAL	0	0.007	0.006	19.272	-1.470	-1.470	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.862	-0.923	19.641	-26.007	-26.007	0.000	0.000	0.000	0.000
48	A	50	ALA	0	-0.024	-0.014	20.168	-0.502	-0.502	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.046	-0.019	14.556	-1.308	-1.308	0.000	0.000	0.000	0.000
50	A	52	ARG	1	0.873	0.947	16.260	25.482	25.482	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.053	-0.040	18.468	-0.551	-0.551	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.070	-0.018	15.217	0.047	0.047	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.013	-0.003	14.618	-2.187	-2.187	0.000	0.000	0.000	0.000
54	A	56	GLY	0	-0.007	0.002	12.775	-2.206	-2.206	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.839	-0.914	12.194	-38.774	-38.774	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.029	0.010	14.084	-1.382	-1.382	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.004	-0.001	16.797	1.596	1.596	0.000	0.000	0.000	0.000
58	A	60	PHE	0	0.041	0.032	19.901	-0.598	-0.598	0.000	0.000	0.000	0.000
59	A	61	ILE	0	-0.003	-0.004	22.113	0.594	0.594	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.852	0.920	24.576	18.444	18.444	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.075	-0.042	26.174	0.245	0.245	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.832	-0.897	28.128	-18.087	-18.087	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.041	-0.005	25.931	0.144	0.144	0.000	0.000	0.000	0.000
64	A	66	THR	0	-0.054	-0.040	28.851	0.155	0.155	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.874	0.945	31.691	17.030	17.030	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.810	-0.897	31.133	-19.093	-19.093	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.035	0.010	30.600	-0.479	-0.479	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.781	-0.875	30.050	-18.515	-18.515	0.000	0.000	0.000	0.000
69	A	71	VAL	0	0.012	0.010	25.455	-0.742	-0.742	0.000	0.000	0.000	0.000
70	A	72	LYS	1	0.846	0.926	25.894	18.911	18.911	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.030	0.012	26.529	-0.609	-0.609	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.009	0.014	21.870	-0.550	-0.550	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.004	-0.005	20.885	-1.146	-1.146	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.868	-0.927	21.975	-21.120	-21.120	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.023	0.011	23.620	-0.274	-0.274	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.066	-0.035	18.167	-0.895	-0.895	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.004	0.005	18.885	-1.131	-1.131	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.042	-0.023	20.507	-0.258	-0.258	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.038	-0.005	19.382	0.109	0.109	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.002	-0.021	14.936	-0.922	-0.922	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.001	0.009	15.939	-1.743	-1.743	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.797	0.875	12.201	40.779	40.779	0.000	0.000	0.000	0.000
83	A	85	LEU	0	0.014	-0.012	14.561	0.093	0.093	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.788	-0.841	10.351	-45.350	-45.350	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.027	0.006	6.669	-2.485	-2.485	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.022	0.009	12.575	1.308	1.308	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.001	-0.006	15.497	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	90	ASN	0	-0.010	-0.010	17.267	1.000	1.000	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.009	-0.002	20.395	0.521	0.521	0.000	0.000	0.000	0.000
90	A	92	ALA	0	-0.016	0.004	22.233	0.695	0.695	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.010	-0.024	25.462	0.011	0.011	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.058	-0.019	28.549	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.846	-0.950	31.852	-17.120	-17.120	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.019	-0.007	33.998	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.728	-0.829	37.617	-15.434	-15.434	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.026	-0.011	40.148	0.214	0.214	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.019	-0.010	43.349	0.234	0.234	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.831	0.889	43.835	12.472	12.472	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.056	0.023	43.247	0.121	0.121	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.026	-0.022	45.454	0.029	0.029	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.870	-0.910	47.678	-12.477	-12.477	0.000	0.000	0.000	0.000
102	A	104	GLY	0	-0.026	0.012	45.012	0.004	0.004	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.024	-0.031	44.986	0.260	0.260	0.000	0.000	0.000	0.000
104	A	106	GLU	-1	-0.893	-0.957	44.224	-13.313	-13.313	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.027	0.016	43.212	-0.291	-0.291	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.859	-0.939	40.549	-14.648	-14.648	0.000	0.000	0.000	0.000
107	A	109	PHE	0	-0.013	-0.008	39.231	-0.555	-0.555	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.860	-0.936	38.699	-14.984	-14.984	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.038	-0.018	37.373	-0.489	-0.489	0.000	0.000	0.000	0.000
110	A	112	ILE	0	-0.006	-0.006	34.300	-0.638	-0.638	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.003	0.000	33.664	-0.848	-0.848	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.035	-0.009	33.813	-0.473	-0.473	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.003	-0.003	29.367	-0.532	-0.532	0.000	0.000	0.000	0.000
114	A	116	ASN	0	-0.038	-0.020	29.214	-1.065	-1.065	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.002	0.008	29.017	-0.584	-0.584	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.939	0.976	30.004	16.247	16.247	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.061	0.036	28.883	-0.271	-0.271	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.020	0.015	24.301	-0.727	-0.727	0.000	0.000	0.000	0.000
119	A	121	TRP	0	0.013	-0.001	25.615	-0.449	-0.449	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.031	-0.016	27.486	-0.207	-0.207	0.000	0.000	0.000	0.000
121	A	123	CYS	0	-0.043	-0.023	22.836	-0.326	-0.326	0.000	0.000	0.000	0.000
122	A	124	MET	0	-0.005	0.015	22.455	-0.535	-0.535	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.843	0.923	23.810	18.788	18.788	0.000	0.000	0.000	0.000
124	A	126	HIS	0	-0.042	-0.036	25.213	0.026	0.026	0.000	0.000	0.000	0.000
125	A	127	GLN	0	0.007	-0.005	19.670	-0.534	-0.534	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.010	0.013	20.588	-0.910	-0.910	0.000	0.000	0.000	0.000
127	A	129	PRO	0	-0.008	-0.012	21.880	-0.569	-0.569	0.000	0.000	0.000	0.000
128	A	130	LEU	0	0.010	0.022	18.695	0.131	0.131	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.020	-0.005	15.151	-0.523	-0.523	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.057	-0.030	18.611	-0.506	-0.506	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.028	-0.008	21.471	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	134	GLN	0	-0.048	-0.028	15.331	0.292	0.292	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.033	-0.003	17.060	-1.263	-1.263	0.000	0.000	0.000	0.000
134	A	136	GLY	0	-0.002	-0.011	15.854	-0.853	-0.853	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.021	0.003	13.323	-0.255	-0.255	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.054	-0.021	12.372	0.624	0.624	0.000	0.000	0.000	0.000
137	A	139	ILE	0	0.021	0.009	14.274	-0.270	-0.270	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.027	-0.014	14.855	0.134	0.134	0.000	0.000	0.000	0.000
139	A	141	ASN	0	0.030	-0.021	17.707	0.108	0.108	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.007	-0.015	21.252	-0.762	-0.762	0.000	0.000	0.000	0.000
141	A	143	ALA	0	0.022	0.019	22.826	1.227	1.227	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.019	-0.024	25.696	0.365	0.365	0.000	0.000	0.000	0.000
143	A	145	VAL	0	0.064	0.027	27.456	0.060	0.060	0.000	0.000	0.000	0.000
144	A	146	ALA	0	0.002	0.003	29.579	0.514	0.514	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.023	-0.023	29.750	0.471	0.471	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.061	-0.042	26.881	-0.194	-0.194	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.055	0.032	31.375	0.298	0.298	0.000	0.000	0.000	0.000
148	A	150	ALA	0	-0.023	-0.010	34.841	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	151	ALA	0	0.050	0.023	35.087	-0.213	-0.213	0.000	0.000	0.000	0.000
150	A	152	PRO	0	-0.015	-0.018	37.166	0.318	0.318	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.881	0.937	40.038	13.895	13.895	0.000	0.000	0.000	0.000
152	A	154	MET	0	0.023	0.037	35.823	-0.227	-0.227	0.000	0.000	0.000	0.000
153	A	155	SER	0	-0.027	-0.015	37.195	-0.252	-0.252	0.000	0.000	0.000	0.000
154	A	156	ILE	0	0.010	-0.002	37.478	-0.196	-0.196	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.020	0.004	29.236	-0.617	-0.617	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.042	0.027	33.395	-0.586	-0.586	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.008	0.016	33.859	-0.444	-0.444	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.026	-0.036	32.670	-0.502	-0.502	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.884	0.936	26.606	21.148	21.148	0.000	0.000	0.000	0.000
160	A	162	HIS	0	-0.038	-0.015	29.334	-0.660	-0.660	0.000	0.000	0.000	0.000
161	A	163	ALA	0	-0.022	-0.003	30.906	-0.376	-0.376	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.002	0.009	25.517	-0.385	-0.385	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.011	0.020	26.144	-0.979	-0.979	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.006	0.009	27.547	-0.341	-0.341	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.017	-0.009	27.149	-0.154	-0.154	0.000	0.000	0.000	0.000
166	A	168	THR	0	-0.015	-0.020	22.227	-0.740	-0.740	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.924	0.964	24.327	21.701	21.701	0.000	0.000	0.000	0.000
168	A	170	SER	0	-0.014	-0.001	26.376	0.114	0.114	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.047	0.020	24.120	-0.139	-0.139	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.030	-0.008	22.311	-0.614	-0.614	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.030	-0.016	23.286	-0.634	-0.634	0.000	0.000	0.000	0.000
172	A	174	GLU	-1	-0.947	-0.974	26.104	-21.059	-21.059	0.000	0.000	0.000	0.000
173	A	175	TYR	0	-0.028	-0.025	22.250	0.121	0.121	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.086	0.067	21.157	-1.155	-1.155	0.000	0.000	0.000	0.000
175	A	177	LYS	1	0.862	0.912	21.139	23.834	23.834	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.895	0.943	22.089	23.749	23.749	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.052	0.045	17.961	-0.335	-0.335	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.025	-0.003	16.481	-1.917	-1.917	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.777	0.904	11.320	45.004	45.004	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.018	0.009	17.268	-0.449	-0.449	0.000	0.000	0.000	0.000
181	A	183	ASN	0	-0.012	-0.024	16.537	1.718	1.718	0.000	0.000	0.000	0.000
182	A	184	ALA	0	0.010	0.009	19.705	0.305	0.305	0.000	0.000	0.000	0.000
183	A	185	VAL	0	0.022	0.025	18.912	-0.671	-0.671	0.000	0.000	0.000	0.000
184	A	186	CYS	0	-0.041	-0.018	20.953	1.015	1.015	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.029	0.020	22.699	0.191	0.191	0.000	0.000	0.000	0.000
186	A	188	ALA	0	0.035	0.040	24.989	0.905	0.905	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.011	0.004	27.698	-0.233	-0.233	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.042	-0.009	23.160	-0.574	-0.574	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.846	-0.921	26.205	-20.548	-20.548	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.003	-0.004	24.820	-0.786	-0.786	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.825	-0.909	26.598	-21.631	-21.631	0.000	0.000	0.000	0.000
192	A	194	MET	0	-0.048	-0.019	28.845	0.901	0.901	0.000	0.000	0.000	0.000
193	A	195	PHE	0	-0.004	0.004	29.934	0.639	0.639	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.896	0.936	27.697	21.061	21.061	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.978	0.998	32.100	18.136	18.136	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.032	-0.022	34.519	0.629	0.629	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.063	-0.045	30.425	0.714	0.714	0.000	0.000	0.000	0.000
198	A	200	GLU	-1	-0.931	-0.981	33.804	-17.663	-17.663	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.040	-0.011	37.593	0.438	0.438	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.814	-0.883	39.497	-14.187	-14.187	0.000	0.000	0.000	0.000
201	A	203	PRO	0	0.070	0.032	38.855	-0.299	-0.299	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.877	0.905	39.116	13.753	13.753	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.884	0.950	36.860	15.540	15.540	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.013	0.010	34.813	-0.394	-0.394	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.960	-0.970	35.518	-15.269	-15.269	0.000	0.000	0.000	0.000
206	A	208	PHE	0	0.003	-0.012	37.693	-0.164	-0.164	0.000	0.000	0.000	0.000
207	A	209	ALA	0	0.003	-0.007	33.036	-0.208	-0.208	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.044	-0.024	33.020	-0.559	-0.559	0.000	0.000	0.000	0.000
209	A	211	ALA	0	0.001	-0.006	34.097	-0.258	-0.258	0.000	0.000	0.000	0.000
210	A	212	MET	0	-0.063	-0.014	34.320	0.209	0.209	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.008	-0.004	30.289	-0.527	-0.527	0.000	0.000	0.000	0.000
212	A	214	PRO	0	0.022	0.020	31.667	0.169	0.169	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.075	-0.024	26.078	0.038	0.038	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.007	0.012	30.605	-0.135	-0.135	0.000	0.000	0.000	0.000
215	A	217	ARG	1	0.722	0.817	23.286	25.010	25.010	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.031	0.032	28.202	-0.132	-0.132	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.052	0.021	24.712	-0.558	-0.558	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.839	0.896	21.452	26.242	26.242	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.026	0.003	20.052	-0.744	-0.744	0.000	0.000	0.000	0.000
220	A	222	GLU	-1	-0.768	-0.881	16.711	-29.684	-29.684	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.783	-0.852	16.112	-29.488	-29.488	0.000	0.000	0.000	0.000
222	A	224	ILE	0	-0.011	-0.006	17.439	-1.019	-1.019	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.027	0.023	14.205	-1.350	-1.350	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.010	0.003	12.492	-2.896	-2.896	0.000	0.000	0.000	0.000
225	A	227	ALA	0	0.006	0.007	12.930	-2.571	-2.571	0.000	0.000	0.000	0.000
226	A	228	VAL	0	0.001	-0.003	13.506	-0.764	-0.764	0.000	0.000	0.000	0.000
227	A	229	LEU	0	0.037	0.014	8.198	-1.840	-1.840	0.000	0.000	0.000	0.000
228	A	230	TYR	0	-0.027	-0.005	9.706	-4.819	-4.819	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.002	0.007	11.578	-1.613	-1.613	0.000	0.000	0.000	0.000
230	A	232	CYS	0	-0.038	-0.008	9.873	1.876	1.876	0.000	0.000	0.000	0.000
231	A	233	SER	0	-0.085	-0.044	7.343	-2.643	-2.643	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.019	-0.027	6.204	6.915	6.915	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.006	0.024	9.367	4.630	4.630	0.000	0.000	0.000	0.000
235	A	237	GLY	0	0.025	0.005	11.835	3.420	3.420	0.000	0.000	0.000	0.000
236	A	238	PHE	0	-0.036	-0.024	13.450	2.686	2.686	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.032	-0.005	15.756	2.176	2.176	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.037	0.017	16.904	-1.397	-1.397	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.034	0.015	19.670	0.868	0.868	0.000	0.000	0.000	0.000
240	A	242	ILE	0	-0.042	-0.019	18.879	1.285	1.285	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.001	-0.015	21.878	-0.382	-0.382	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.006	0.006	17.848	0.537	0.537	0.000	0.000	0.000	0.000
243	A	245	PRO	0	0.026	0.012	21.865	-0.321	-0.321	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.026	-0.017	19.859	-1.027	-1.027	0.000	0.000	0.000	0.000
245	A	247	ASP	-1	-0.772	-0.891	23.151	-22.508	-22.508	0.000	0.000	0.000	0.000
246	A	248	GLY	0	0.028	0.015	25.879	0.863	0.863	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.033	0.005	27.556	0.610	0.610	0.000	0.000	0.000	0.000
248	A	250	ALA	0	-0.004	-0.013	29.269	0.574	0.574	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.089	-0.071	28.738	0.391	0.391	0.000	0.000	0.000	0.000
250	A	252	ALA	0	-0.076	-0.036	30.314	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	ILE	-1	-0.956	-0.956	32.269	-17.103	-17.103	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)