FMO DATABASE

FMODB ID: 2MLYR

Calculation Name: 2D1Y-B-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide

Ligand 3-letter code: NAD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D1Y

Chain ID: B

ChEMBL ID:

UniProt ID: Q5SLC4

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2934174.407888
FMO2-HF: Nuclear repulsion	2843106.493089
FMO2-HF: Total energy	-91067.914799
FMO2-MP2: Total energy	-91336.634864

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:2:GLY)

Summations of interaction energy for fragment #1(A:2:GLY)

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.
-137.864	-131.799	14.775	-11.477	-9.361	-0.136

Interaction energy analysis for fragmet #1(A:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.769 / q_NPA : 0.874

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	4	PHE	0	0.001	-0.003	3.383	11.701	13.000	-0.003	-0.593	-0.704	-0.002
4	A	5	ALA	0	-0.003	0.009	2.008	2.706	2.861	2.064	-0.995	-1.224	-0.007
5	A	6	GLY	0	0.007	0.010	3.710	8.247	8.473	0.012	-0.083	-0.154	-0.001
28	A	29	GLU	-1	-0.838	-0.915	2.380	-86.255	-82.778	2.704	-3.242	-2.939	-0.032
29	A	30	GLY	0	-0.012	-0.008	1.832	-48.661	-47.803	9.996	-6.561	-4.292	-0.094
30	A	31	ALA	0	-0.011	0.000	3.540	4.526	4.576	0.002	-0.003	-0.048	0.000
6	A	7	LYS	1	0.836	0.930	6.713	40.565	40.565	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.044	0.035	8.698	-1.328	-1.328	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.040	-0.029	9.121	0.586	0.586	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.034	0.026	12.166	0.723	0.723	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.005	-0.009	13.918	-0.211	-0.211	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.066	0.033	16.765	0.572	0.572	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.002	0.006	20.553	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.006	-0.005	18.981	-0.218	-0.218	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.036	0.018	19.382	-0.497	-0.497	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.941	0.955	21.915	11.579	11.579	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.008	-0.005	21.544	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.051	0.017	18.087	-0.727	-0.727	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.051	0.029	17.029	-1.101	-1.101	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.847	0.939	16.464	13.584	13.584	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.041	0.019	14.836	-1.252	-1.252	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.009	-0.014	12.724	-2.062	-2.062	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.016	0.014	11.502	-2.503	-2.503	0.000	0.000	0.000	0.000
23	A	24	GLN	0	0.026	0.007	11.039	-1.971	-1.971	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.007	0.005	8.792	-2.861	-2.861	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.020	-0.015	6.887	-5.292	-5.292	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.023	0.022	6.104	-6.845	-6.845	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.757	0.856	5.686	32.342	32.342	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.004	0.009	6.409	2.028	2.028	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.002	-0.002	9.279	1.446	1.446	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.015	0.016	11.712	1.289	1.289	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.039	-0.015	15.490	-0.166	-0.166	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.023	-0.002	17.619	0.606	0.606	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.795	-0.924	21.381	-13.232	-13.232	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.038	0.049	24.256	0.129	0.129	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.845	0.934	25.865	11.476	11.476	0.000	0.000	0.000	0.000
39	A	40	PRO	0	0.038	0.021	25.644	-0.510	-0.510	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.788	-0.904	25.437	-11.819	-11.819	0.000	0.000	0.000	0.000
41	A	42	GLY	0	-0.013	-0.028	21.715	-0.611	-0.611	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.816	0.903	20.552	13.274	13.274	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.861	-0.935	20.659	-13.256	-13.256	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.067	-0.029	16.749	-0.792	-0.792	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.010	-0.002	16.094	-1.222	-1.222	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.850	-0.919	15.912	-15.171	-15.171	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.037	-0.017	16.905	-0.591	-0.591	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.080	-0.044	11.656	-1.129	-1.129	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.022	0.005	11.726	-2.100	-2.100	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.015	0.004	13.393	-0.843	-0.843	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.023	-0.017	14.041	1.428	1.428	0.000	0.000	0.000	0.000
52	A	53	PHE	0	-0.019	-0.027	17.112	-0.421	-0.421	0.000	0.000	0.000	0.000
53	A	54	PHE	0	-0.004	0.001	18.929	0.331	0.331	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.039	-0.030	22.889	-0.096	-0.096	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.018	-0.022	24.471	0.181	0.181	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.860	-0.929	27.174	-10.146	-10.146	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.024	-0.026	24.382	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.881	-0.941	28.788	-8.894	-8.894	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.830	-0.902	31.911	-9.282	-9.282	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.935	-0.978	30.941	-9.470	-9.470	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.920	0.944	30.992	8.879	8.879	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.881	-0.939	28.971	-10.679	-10.679	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.772	0.857	26.569	9.987	9.987	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.041	-0.023	25.928	-0.482	-0.482	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.956	0.993	26.203	10.048	10.048	0.000	0.000	0.000	0.000
66	A	67	PHE	0	0.049	0.020	18.926	-0.416	-0.416	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.014	-0.011	20.982	-0.717	-0.717	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.947	-0.971	21.726	-11.782	-11.782	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.912	-0.975	22.898	-12.385	-12.385	0.000	0.000	0.000	0.000
70	A	71	ALA	0	0.002	0.002	18.158	-0.526	-0.526	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.016	-0.009	18.038	-1.020	-1.020	0.000	0.000	0.000	0.000
72	A	73	TYR	0	-0.070	-0.029	18.871	-0.384	-0.384	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.037	-0.021	18.788	-0.344	-0.344	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.050	-0.020	13.133	-0.877	-0.877	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.025	0.004	14.548	-1.264	-1.264	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.779	0.846	11.667	25.383	25.383	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.025	0.004	14.629	-0.541	-0.541	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.760	-0.842	11.454	-25.377	-25.377	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.038	-0.025	10.803	0.293	0.293	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.003	0.017	13.777	0.226	0.226	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.014	-0.010	14.067	0.057	0.057	0.000	0.000	0.000	0.000
82	A	83	ASN	0	-0.011	-0.012	17.212	0.434	0.434	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.013	-0.034	18.848	0.260	0.260	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.036	-0.003	20.846	0.491	0.491	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.014	-0.020	24.033	0.176	0.176	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.031	0.000	27.139	0.054	0.054	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.029	0.011	30.667	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	89	ALA	0	0.000	-0.010	33.511	0.065	0.065	0.000	0.000	0.000	0.000
89	A	90	PRO	0	-0.024	-0.001	37.053	0.068	0.068	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.060	0.027	39.405	0.166	0.166	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.033	0.021	41.273	-0.142	-0.142	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.000	-0.019	43.778	0.009	0.009	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.026	-0.008	45.085	0.092	0.092	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.020	-0.008	45.588	0.055	0.055	0.000	0.000	0.000	0.000
95	A	96	VAL	0	-0.016	0.014	40.479	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.873	0.893	42.048	7.599	7.599	0.000	0.000	0.000	0.000
97	A	98	LEU	0	0.042	0.003	42.941	-0.195	-0.195	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.023	-0.027	42.424	-0.155	-0.155	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.779	-0.842	39.278	-7.941	-7.941	0.000	0.000	0.000	0.000
100	A	101	TRP	0	0.047	0.021	38.009	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.938	0.963	37.784	7.216	7.216	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.938	0.977	34.816	8.410	8.410	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.003	0.002	33.159	-0.297	-0.297	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.018	-0.011	32.713	-0.333	-0.333	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.806	-0.876	32.744	-9.891	-9.891	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.012	-0.005	28.767	-0.334	-0.334	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.021	-0.026	28.272	-0.712	-0.712	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.038	-0.018	28.414	-0.291	-0.291	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.024	-0.016	29.550	-0.269	-0.269	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.027	0.024	27.330	-0.216	-0.216	0.000	0.000	0.000	0.000
111	A	112	PRO	0	-0.001	0.002	24.693	-0.373	-0.373	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.010	0.031	25.133	-0.478	-0.478	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.022	0.018	27.040	-0.284	-0.284	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.025	0.005	22.719	-0.146	-0.146	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.006	-0.026	22.339	-0.791	-0.791	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.006	-0.004	23.341	-0.263	-0.263	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.071	-0.024	24.519	0.079	0.079	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.064	0.027	19.192	-0.137	-0.137	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.039	0.015	20.399	-0.543	-0.543	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.869	0.927	22.221	11.500	11.500	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.801	-0.881	19.388	-14.110	-14.110	0.000	0.000	0.000	0.000
122	A	123	MET	0	0.008	0.019	16.197	-0.041	-0.041	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.927	0.966	18.670	12.511	12.511	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.736	0.850	19.963	14.482	14.482	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.028	-0.004	15.087	0.015	0.015	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.023	0.001	16.647	-0.781	-0.781	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.020	-0.015	18.131	0.308	0.308	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.017	0.001	14.935	-0.673	-0.673	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.063	-0.019	14.030	0.488	0.488	0.000	0.000	0.000	0.000
130	A	131	ILE	0	0.035	0.014	16.009	-0.334	-0.334	0.000	0.000	0.000	0.000
131	A	132	VAL	0	-0.030	-0.010	14.898	0.314	0.314	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.017	-0.007	17.929	-0.192	-0.192	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.017	0.014	19.189	-0.183	-0.183	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.010	0.015	21.652	0.708	0.708	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.003	-0.017	24.624	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.043	0.024	26.359	0.164	0.164	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.012	-0.018	28.652	0.447	0.447	0.000	0.000	0.000	0.000
138	A	139	GLY	0	0.025	0.007	29.475	0.202	0.202	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.099	-0.046	27.494	0.026	0.026	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.005	0.002	31.598	0.313	0.313	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.028	-0.018	33.860	-0.176	-0.176	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.811	-0.890	34.937	-9.037	-9.037	0.000	0.000	0.000	0.000
143	A	144	GLN	0	-0.041	-0.031	37.764	0.242	0.242	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.957	-0.985	39.741	-7.304	-7.304	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.046	0.024	33.597	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.024	0.013	36.622	-0.215	-0.215	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.014	0.000	37.061	-0.083	-0.083	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.006	0.027	27.887	-0.390	-0.390	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.004	-0.007	32.625	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.007	0.004	33.872	-0.152	-0.152	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.017	-0.020	32.187	-0.245	-0.245	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.884	0.949	25.372	11.825	11.825	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.038	0.023	29.481	-0.307	-0.307	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.025	-0.013	31.702	-0.050	-0.050	0.000	0.000	0.000	0.000
155	A	156	LEU	0	-0.005	0.002	24.726	-0.149	-0.149	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.003	0.007	27.018	-0.452	-0.452	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.005	0.002	28.028	-0.292	-0.292	0.000	0.000	0.000	0.000
158	A	159	LEU	0	0.016	0.011	27.366	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.014	-0.018	23.064	-0.411	-0.411	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.912	0.953	25.374	10.449	10.449	0.000	0.000	0.000	0.000
161	A	162	SER	0	-0.033	-0.007	27.808	0.115	0.115	0.000	0.000	0.000	0.000
162	A	163	LEU	0	0.021	0.002	24.572	-0.090	-0.090	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.014	0.004	23.985	-0.329	-0.329	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.038	-0.015	24.969	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.861	-0.939	28.191	-10.607	-10.607	0.000	0.000	0.000	0.000
166	A	167	LEU	0	-0.045	-0.028	23.093	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.055	0.044	23.458	-0.524	-0.524	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.042	-0.027	24.255	-0.326	-0.326	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.061	-0.025	23.163	0.040	0.040	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.909	0.955	18.616	15.384	15.384	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.025	0.006	18.813	-1.116	-1.116	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.783	0.907	13.843	21.383	21.383	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.002	-0.004	18.801	-0.668	-0.668	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.005	-0.014	17.748	1.244	1.244	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.013	0.009	20.473	-0.095	-0.095	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.012	0.024	17.132	-0.079	-0.079	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.001	-0.015	20.306	0.419	0.419	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.020	-0.005	20.950	0.248	0.248	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.050	0.027	23.458	0.545	0.545	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.023	-0.001	26.097	-0.124	-0.124	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.016	-0.004	21.307	-0.255	-0.255	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.040	0.021	23.958	0.331	0.331	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.051	-0.034	22.299	-0.392	-0.392	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.835	-0.921	24.540	-12.336	-12.336	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.015	0.013	27.059	0.364	0.364	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.010	0.007	27.754	0.380	0.380	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.003	-0.006	26.328	0.363	0.363	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.923	-0.972	30.312	-9.922	-9.922	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.022	-0.003	32.655	0.324	0.324	0.000	0.000	0.000	0.000
190	A	191	ILE	0	-0.040	-0.038	30.950	0.280	0.280	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.005	-0.012	31.858	0.061	0.061	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.049	-0.014	33.835	0.146	0.146	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.007	-0.006	35.738	0.250	0.250	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.005	0.013	37.232	0.091	0.091	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.876	-0.960	34.381	-9.088	-9.088	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.015	0.005	37.265	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.907	-0.930	40.191	-7.115	-7.115	0.000	0.000	0.000	0.000
198	A	199	ARG	1	0.853	0.911	40.267	7.754	7.754	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.045	0.013	36.876	-0.099	-0.099	0.000	0.000	0.000	0.000
200	A	201	ARG	1	0.776	0.925	30.604	9.549	9.549	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.882	0.922	33.572	7.665	7.665	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.853	-0.907	35.021	-8.110	-8.110	0.000	0.000	0.000	0.000
203	A	204	TRP	0	0.028	-0.009	31.814	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.858	-0.920	30.042	-10.403	-10.403	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.827	-0.912	31.408	-8.912	-8.912	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.025	0.009	32.151	0.070	0.070	0.000	0.000	0.000	0.000
207	A	208	HIS	0	-0.021	-0.009	26.655	-0.538	-0.538	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.056	0.034	29.324	0.185	0.185	0.000	0.000	0.000	0.000
209	A	210	LEU	0	-0.083	-0.054	23.923	0.036	0.036	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.780	0.876	28.270	8.879	8.879	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.793	0.862	21.087	13.412	13.412	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.036	0.029	26.370	-0.114	-0.114	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.028	0.025	22.705	-0.318	-0.318	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.937	0.960	17.374	16.760	16.760	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.025	-0.004	18.345	-0.341	-0.341	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.850	-0.949	14.054	-17.797	-17.797	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.806	-0.864	14.184	-16.109	-16.109	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.007	0.007	16.116	-0.220	-0.220	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.010	0.013	12.328	-0.555	-0.555	0.000	0.000	0.000	0.000
220	A	221	GLU	-1	-0.772	-0.860	9.362	-31.106	-31.106	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.009	0.008	11.763	-0.826	-0.826	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.004	-0.011	12.877	0.093	0.093	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.011	0.004	6.961	-1.092	-1.092	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.000	-0.008	9.982	-1.114	-1.114	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.023	0.018	11.512	-0.228	-0.228	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.050	0.030	11.088	0.948	0.948	0.000	0.000	0.000	0.000
227	A	228	SER	0	-0.056	-0.036	8.761	-0.899	-0.899	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.894	-0.962	9.754	-29.018	-29.018	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.906	0.947	7.791	35.030	35.030	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.013	0.026	12.302	1.786	1.786	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.002	-0.008	14.902	1.547	1.547	0.000	0.000	0.000	0.000
232	A	233	PHE	0	-0.033	-0.018	16.275	0.807	0.807	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.018	0.003	17.025	0.808	0.808	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.053	0.026	18.982	-1.039	-1.039	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.016	0.008	21.691	0.537	0.537	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.041	-0.011	21.141	0.553	0.553	0.000	0.000	0.000	0.000
237	A	238	ILE	0	-0.013	-0.018	22.307	-0.326	-0.326	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.007	0.007	17.663	0.292	0.292	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.033	0.014	21.620	-0.370	-0.370	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.042	-0.022	18.686	-0.523	-0.523	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.736	-0.870	21.701	-11.689	-11.689	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.010	0.017	23.926	0.427	0.427	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.030	0.000	25.482	0.324	0.324	0.000	0.000	0.000	0.000
244	A	245	MET	0	-0.022	0.004	27.816	0.333	0.333	0.000	0.000	0.000	0.000
245	A	246	THR	0	-0.086	-0.074	28.174	0.282	0.282	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.054	-0.017	30.178	0.134	0.134	0.000	0.000	0.000	0.000
247	A	248	SER	0	-0.053	-0.055	31.995	0.328	0.328	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.032	-0.019	35.055	-0.112	-0.112	0.000	0.000	0.000	0.000
249	A	250	MET	-1	-0.938	-0.920	37.141	-8.148	-8.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLY)