FMO DATABASE

FMODB ID: VNGM1

Calculation Name: 5WJS-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1,4-dihydronicotinamide adenine dinucleotide

Ligand 3-letter code: NAI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5WJS

Chain ID: A

ChEMBL ID:

UniProt ID: Q2SZC0

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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3184589.906654
FMO2-HF: Nuclear repulsion	3088821.140356
FMO2-HF: Total energy	-95768.766299
FMO2-MP2: Total energy	-96048.521118

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:14:ARG)

Summations of interaction energy for fragment #1(A:14:ARG)

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.
-196.555	-196.758	30.935	-15.715	-15.014	-0.173

Interaction energy analysis for fragmet #1(A:14:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.720 / q_NPA : 1.811

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	16	ALA	0	0.004	0.010	2.896	8.808	10.767	0.078	-0.774	-1.262	-0.002
4	A	17	GLN	0	0.025	0.007	2.746	-5.345	-2.868	0.238	-0.944	-1.771	-0.007
5	A	18	ASP	-1	-0.829	-0.899	4.255	-69.307	-68.937	-0.001	-0.040	-0.329	0.000
34	A	47	GLU	-1	-0.747	-0.828	1.738	-199.704	-206.726	30.300	-13.191	-10.086	-0.164
38	A	51	ARG	1	0.731	0.834	4.578	76.563	76.711	-0.001	-0.002	-0.144	0.000
59	A	72	ARG	1	0.779	0.884	2.710	101.498	103.363	0.321	-0.764	-1.422	0.000
6	A	19	GLU	-1	-0.836	-0.920	5.418	-54.458	-54.458	0.000	0.000	0.000	0.000
7	A	20	ARG	1	0.837	0.931	7.727	59.991	59.991	0.000	0.000	0.000	0.000
8	A	21	TYR	0	-0.045	-0.025	7.127	5.062	5.062	0.000	0.000	0.000	0.000
9	A	22	ALA	0	0.029	0.018	11.155	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	23	ARG	1	0.839	0.917	7.469	53.406	53.406	0.000	0.000	0.000	0.000
11	A	24	TYR	0	0.046	0.014	13.269	3.034	3.034	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.018	-0.002	16.229	-0.261	-0.261	0.000	0.000	0.000	0.000
13	A	26	SER	0	0.010	0.020	18.713	-0.104	-0.104	0.000	0.000	0.000	0.000
14	A	27	LEU	0	-0.012	-0.015	14.425	0.512	0.512	0.000	0.000	0.000	0.000
15	A	28	ALA	0	0.031	0.034	16.505	-0.739	-0.739	0.000	0.000	0.000	0.000
16	A	29	GLY	0	-0.014	-0.006	17.277	1.805	1.805	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.801	0.876	18.568	29.553	29.553	0.000	0.000	0.000	0.000
18	A	31	ALA	0	0.026	0.028	18.415	-1.524	-1.524	0.000	0.000	0.000	0.000
19	A	32	VAL	0	-0.012	-0.013	15.017	0.828	0.828	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.018	0.021	16.186	-1.347	-1.347	0.000	0.000	0.000	0.000
21	A	34	ILE	0	-0.016	-0.011	11.315	-0.341	-0.341	0.000	0.000	0.000	0.000
22	A	35	THR	0	0.031	0.012	15.314	-0.174	-0.174	0.000	0.000	0.000	0.000
23	A	36	GLY	0	0.009	0.010	14.985	-0.747	-0.747	0.000	0.000	0.000	0.000
24	A	37	GLY	0	0.011	-0.013	11.530	-1.961	-1.961	0.000	0.000	0.000	0.000
25	A	38	ALA	0	0.021	0.010	9.896	-3.925	-3.925	0.000	0.000	0.000	0.000
26	A	39	THR	0	-0.015	-0.011	8.097	-3.857	-3.857	0.000	0.000	0.000	0.000
27	A	40	GLY	0	0.004	-0.001	7.657	1.143	1.143	0.000	0.000	0.000	0.000
28	A	41	ILE	0	0.025	-0.001	6.901	-6.295	-6.295	0.000	0.000	0.000	0.000
29	A	42	GLY	0	0.057	0.042	9.025	-1.723	-1.723	0.000	0.000	0.000	0.000
30	A	43	ALA	0	0.037	0.017	5.708	-0.920	-0.920	0.000	0.000	0.000	0.000
31	A	44	SER	0	-0.061	-0.039	4.831	-10.970	-10.970	0.000	0.000	0.000	0.000
32	A	45	PHE	0	0.000	0.002	5.856	-1.967	-1.967	0.000	0.000	0.000	0.000
33	A	46	VAL	0	0.043	0.025	7.982	0.302	0.302	0.000	0.000	0.000	0.000
35	A	48	HIS	0	-0.033	-0.047	5.567	-2.104	-2.104	0.000	0.000	0.000	0.000
36	A	49	PHE	0	0.020	0.002	7.756	2.890	2.890	0.000	0.000	0.000	0.000
37	A	50	ALA	0	0.026	0.024	8.819	2.795	2.795	0.000	0.000	0.000	0.000
39	A	52	GLN	0	-0.021	-0.013	8.213	4.913	4.913	0.000	0.000	0.000	0.000
40	A	53	GLY	0	0.018	0.017	11.340	3.411	3.411	0.000	0.000	0.000	0.000
41	A	54	ALA	0	-0.011	0.006	13.367	3.136	3.136	0.000	0.000	0.000	0.000
42	A	55	ARG	1	0.808	0.886	15.059	26.685	26.685	0.000	0.000	0.000	0.000
43	A	56	VAL	0	-0.004	0.000	11.430	1.264	1.264	0.000	0.000	0.000	0.000
44	A	57	ALA	0	0.025	0.013	14.669	0.659	0.659	0.000	0.000	0.000	0.000
45	A	58	PHE	0	-0.042	-0.020	11.840	-0.881	-0.881	0.000	0.000	0.000	0.000
46	A	59	VAL	0	0.047	0.030	15.280	0.924	0.924	0.000	0.000	0.000	0.000
47	A	60	ASP	-1	-0.817	-0.911	13.871	-37.299	-37.299	0.000	0.000	0.000	0.000
48	A	61	LEU	0	0.033	0.013	16.866	1.270	1.270	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.879	-0.934	13.300	-36.597	-36.597	0.000	0.000	0.000	0.000
50	A	63	GLU	-1	-0.834	-0.944	14.282	-29.848	-29.848	0.000	0.000	0.000	0.000
51	A	64	GLN	0	-0.041	-0.005	14.560	-1.484	-1.484	0.000	0.000	0.000	0.000
52	A	65	ALA	0	0.007	0.000	9.871	-2.022	-2.022	0.000	0.000	0.000	0.000
53	A	66	ALA	0	0.009	0.002	10.344	-3.885	-3.885	0.000	0.000	0.000	0.000
54	A	67	ARG	1	0.877	0.936	12.190	29.527	29.527	0.000	0.000	0.000	0.000
55	A	68	ALA	0	0.010	0.011	10.196	-0.959	-0.959	0.000	0.000	0.000	0.000
56	A	69	LEU	0	-0.080	-0.035	5.953	-5.319	-5.319	0.000	0.000	0.000	0.000
57	A	70	ALA	0	0.026	0.008	8.656	-3.198	-3.198	0.000	0.000	0.000	0.000
58	A	71	ALA	0	0.043	0.017	11.447	-0.772	-0.772	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.039	-0.027	5.608	-8.353	-8.353	0.000	0.000	0.000	0.000
61	A	74	ALA	0	0.042	0.027	8.839	2.135	2.135	0.000	0.000	0.000	0.000
62	A	75	ASP	-1	-0.832	-0.874	7.768	-60.814	-60.814	0.000	0.000	0.000	0.000
63	A	76	ALA	0	-0.061	-0.032	9.421	-1.388	-1.388	0.000	0.000	0.000	0.000
64	A	77	ALA	0	-0.040	-0.014	10.830	2.722	2.722	0.000	0.000	0.000	0.000
65	A	78	HIS	0	0.006	-0.012	13.627	3.690	3.690	0.000	0.000	0.000	0.000
66	A	79	GLU	-1	-0.933	-0.948	13.250	-39.119	-39.119	0.000	0.000	0.000	0.000
67	A	80	PRO	0	-0.058	-0.032	10.050	2.063	2.063	0.000	0.000	0.000	0.000
68	A	81	VAL	0	-0.017	-0.005	13.328	0.821	0.821	0.000	0.000	0.000	0.000
69	A	82	PHE	0	0.004	0.001	14.512	-0.142	-0.142	0.000	0.000	0.000	0.000
70	A	83	VAL	0	-0.043	-0.021	16.362	1.497	1.497	0.000	0.000	0.000	0.000
71	A	84	ALA	0	0.016	0.015	19.179	-0.606	-0.606	0.000	0.000	0.000	0.000
72	A	85	CYS	0	-0.042	-0.029	20.295	1.201	1.201	0.000	0.000	0.000	0.000
73	A	86	ASP	-1	-0.770	-0.856	21.075	-24.022	-24.022	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.000	-0.016	18.904	0.564	0.564	0.000	0.000	0.000	0.000
75	A	88	THR	0	-0.076	-0.055	23.187	0.801	0.801	0.000	0.000	0.000	0.000
76	A	89	ASP	-1	-0.818	-0.899	26.317	-18.718	-18.718	0.000	0.000	0.000	0.000
77	A	90	ILE	0	-0.004	-0.017	27.126	-0.538	-0.538	0.000	0.000	0.000	0.000
78	A	91	ALA	0	-0.016	-0.007	29.012	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	92	ALA	0	0.008	0.007	26.133	-0.242	-0.242	0.000	0.000	0.000	0.000
80	A	93	LEU	0	-0.015	-0.004	22.832	-0.618	-0.618	0.000	0.000	0.000	0.000
81	A	94	ARG	1	0.914	0.947	24.810	18.186	18.186	0.000	0.000	0.000	0.000
82	A	95	GLY	0	0.025	0.022	27.123	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.001	-0.004	21.895	-0.216	-0.216	0.000	0.000	0.000	0.000
84	A	97	ILE	0	0.000	-0.002	22.179	-0.795	-0.795	0.000	0.000	0.000	0.000
85	A	98	GLU	-1	-0.836	-0.908	23.815	-20.661	-20.661	0.000	0.000	0.000	0.000
86	A	99	ALA	0	-0.042	-0.014	24.141	0.077	0.077	0.000	0.000	0.000	0.000
87	A	100	ILE	0	-0.021	-0.006	18.902	-0.581	-0.581	0.000	0.000	0.000	0.000
88	A	101	ARG	1	0.794	0.847	22.449	20.775	20.775	0.000	0.000	0.000	0.000
89	A	102	ALA	0	-0.036	-0.016	25.230	0.224	0.224	0.000	0.000	0.000	0.000
90	A	103	ARG	1	0.919	0.964	19.314	28.726	28.726	0.000	0.000	0.000	0.000
91	A	104	ILE	0	-0.042	-0.020	19.028	-0.660	-0.660	0.000	0.000	0.000	0.000
92	A	105	GLY	0	0.021	0.032	22.833	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	106	PRO	0	-0.024	-0.027	24.877	-0.467	-0.467	0.000	0.000	0.000	0.000
94	A	107	ILE	0	-0.007	-0.001	20.954	-0.843	-0.843	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.014	0.008	21.914	0.783	0.783	0.000	0.000	0.000	0.000
96	A	109	ALA	0	-0.025	-0.022	18.756	0.260	0.260	0.000	0.000	0.000	0.000
97	A	110	LEU	0	-0.027	0.000	18.970	-0.602	-0.602	0.000	0.000	0.000	0.000
98	A	111	VAL	0	-0.006	-0.004	14.166	0.237	0.237	0.000	0.000	0.000	0.000
99	A	112	ASN	0	0.014	-0.005	16.721	-1.031	-1.031	0.000	0.000	0.000	0.000
100	A	113	ASN	0	-0.017	-0.039	13.000	-0.515	-0.515	0.000	0.000	0.000	0.000
101	A	114	ALA	0	-0.028	0.008	16.293	-0.150	-0.150	0.000	0.000	0.000	0.000
102	A	115	ALA	0	0.007	-0.010	17.376	1.342	1.342	0.000	0.000	0.000	0.000
103	A	116	ASN	0	-0.020	-0.021	18.181	-1.187	-1.187	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.779	-0.862	18.684	-28.063	-28.063	0.000	0.000	0.000	0.000
105	A	118	VAL	0	0.020	0.019	21.156	0.323	0.323	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.846	0.912	20.248	26.165	26.165	0.000	0.000	0.000	0.000
107	A	120	HIS	0	0.004	-0.008	25.954	0.556	0.556	0.000	0.000	0.000	0.000
108	A	121	ALA	0	0.026	0.018	29.592	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	122	ILE	0	-0.009	-0.028	33.019	0.046	0.046	0.000	0.000	0.000	0.000
110	A	123	ALA	0	-0.020	-0.010	35.522	0.177	0.177	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.869	-0.924	33.743	-16.563	-16.563	0.000	0.000	0.000	0.000
112	A	125	VAL	0	-0.089	-0.034	32.671	-0.224	-0.224	0.000	0.000	0.000	0.000
113	A	126	THR	0	0.043	0.030	34.941	0.347	0.347	0.000	0.000	0.000	0.000
114	A	127	PRO	0	0.039	0.009	35.069	-0.462	-0.462	0.000	0.000	0.000	0.000
115	A	128	ASP	-1	-0.832	-0.907	34.129	-16.481	-16.481	0.000	0.000	0.000	0.000
116	A	129	SER	0	-0.066	-0.042	31.094	-0.671	-0.671	0.000	0.000	0.000	0.000
117	A	130	PHE	0	0.010	-0.002	30.263	-0.778	-0.778	0.000	0.000	0.000	0.000
118	A	131	ASP	-1	-0.860	-0.939	30.694	-17.521	-17.521	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.017	-0.010	28.179	-0.585	-0.585	0.000	0.000	0.000	0.000
120	A	133	CYS	0	-0.042	-0.005	26.241	-1.221	-1.221	0.000	0.000	0.000	0.000
121	A	134	ILE	0	0.037	0.008	25.974	-0.951	-0.951	0.000	0.000	0.000	0.000
122	A	135	ALA	0	-0.043	-0.021	26.967	-0.582	-0.582	0.000	0.000	0.000	0.000
123	A	136	VAL	0	0.028	0.004	21.085	-0.613	-0.613	0.000	0.000	0.000	0.000
124	A	137	ASN	0	-0.049	-0.033	21.673	-2.370	-2.370	0.000	0.000	0.000	0.000
125	A	138	LEU	0	0.003	0.013	23.017	-0.594	-0.594	0.000	0.000	0.000	0.000
126	A	139	ARG	1	0.880	0.939	25.530	19.128	19.128	0.000	0.000	0.000	0.000
127	A	140	HIS	0	0.003	-0.001	20.074	0.411	0.411	0.000	0.000	0.000	0.000
128	A	141	GLN	0	0.001	0.004	21.768	-0.240	-0.240	0.000	0.000	0.000	0.000
129	A	142	PHE	0	0.016	0.012	23.933	0.015	0.015	0.000	0.000	0.000	0.000
130	A	143	PHE	0	-0.022	-0.022	27.198	0.441	0.441	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.027	0.016	22.376	0.219	0.219	0.000	0.000	0.000	0.000
132	A	145	ALA	0	0.019	0.005	24.516	-0.066	-0.066	0.000	0.000	0.000	0.000
133	A	146	GLN	0	0.010	-0.002	26.004	0.320	0.320	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.023	-0.004	26.106	0.491	0.491	0.000	0.000	0.000	0.000
135	A	148	VAL	0	0.020	0.011	23.218	-0.233	-0.233	0.000	0.000	0.000	0.000
136	A	149	ILE	0	0.006	0.013	26.653	0.103	0.103	0.000	0.000	0.000	0.000
137	A	150	ASP	-1	-0.836	-0.931	29.333	-17.744	-17.744	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.808	-0.864	27.252	-20.922	-20.922	0.000	0.000	0.000	0.000
139	A	152	MET	0	-0.002	0.010	23.080	0.178	0.178	0.000	0.000	0.000	0.000
140	A	153	LYS	1	0.847	0.935	28.285	17.900	17.900	0.000	0.000	0.000	0.000
141	A	154	ARG	1	0.846	0.915	31.000	19.162	19.162	0.000	0.000	0.000	0.000
142	A	155	LEU	0	-0.050	-0.011	25.878	0.121	0.121	0.000	0.000	0.000	0.000
143	A	156	GLY	0	-0.023	0.005	30.023	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	157	GLY	0	0.000	-0.005	29.142	0.202	0.202	0.000	0.000	0.000	0.000
145	A	158	GLY	0	0.011	-0.006	25.007	-0.383	-0.383	0.000	0.000	0.000	0.000
146	A	159	SER	0	-0.101	-0.058	21.444	0.549	0.549	0.000	0.000	0.000	0.000
147	A	160	ILE	0	0.025	0.016	21.686	-0.838	-0.838	0.000	0.000	0.000	0.000
148	A	161	VAL	0	-0.004	-0.004	17.243	0.465	0.465	0.000	0.000	0.000	0.000
149	A	162	ASN	0	0.035	0.007	19.026	-1.345	-1.345	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.002	0.012	15.307	-0.202	-0.202	0.000	0.000	0.000	0.000
151	A	164	GLY	0	0.051	0.023	19.177	1.233	1.233	0.000	0.000	0.000	0.000
152	A	165	SER	0	-0.031	-0.056	19.736	-1.670	-1.670	0.000	0.000	0.000	0.000
153	A	166	ILE	0	0.077	0.045	20.862	1.072	1.072	0.000	0.000	0.000	0.000
154	A	167	SER	0	-0.051	0.007	22.707	0.801	0.801	0.000	0.000	0.000	0.000
155	A	168	TRP	0	0.020	0.004	24.290	1.030	1.030	0.000	0.000	0.000	0.000
156	A	169	MET	0	-0.022	0.010	25.897	0.412	0.412	0.000	0.000	0.000	0.000
157	A	170	LEU	0	0.026	0.011	23.838	0.790	0.790	0.000	0.000	0.000	0.000
158	A	171	LYS	1	0.854	0.936	27.957	19.621	19.621	0.000	0.000	0.000	0.000
159	A	172	ASN	0	-0.004	0.000	23.848	0.847	0.847	0.000	0.000	0.000	0.000
160	A	173	ALA	0	0.024	0.008	27.897	0.186	0.186	0.000	0.000	0.000	0.000
161	A	174	GLY	0	0.013	0.002	27.769	-0.626	-0.626	0.000	0.000	0.000	0.000
162	A	175	TYR	0	0.024	0.006	22.077	-0.313	-0.313	0.000	0.000	0.000	0.000
163	A	176	PRO	0	0.035	0.030	27.537	-0.409	-0.409	0.000	0.000	0.000	0.000
164	A	177	VAL	0	0.041	0.029	29.214	0.014	0.014	0.000	0.000	0.000	0.000
165	A	178	TYR	0	0.021	0.007	19.884	-0.442	-0.442	0.000	0.000	0.000	0.000
166	A	179	ALA	0	-0.030	-0.014	25.553	-0.455	-0.455	0.000	0.000	0.000	0.000
167	A	180	SER	0	-0.001	-0.017	27.082	0.129	0.129	0.000	0.000	0.000	0.000
168	A	181	ALA	0	-0.003	-0.005	25.872	0.094	0.094	0.000	0.000	0.000	0.000
169	A	182	LYS	1	0.838	0.916	19.349	27.413	27.413	0.000	0.000	0.000	0.000
170	A	183	ALA	0	0.014	0.029	24.982	-0.353	-0.353	0.000	0.000	0.000	0.000
171	A	184	ALA	0	-0.002	-0.006	28.122	0.148	0.148	0.000	0.000	0.000	0.000
172	A	185	VAL	0	-0.021	-0.006	23.198	0.277	0.277	0.000	0.000	0.000	0.000
173	A	186	GLN	0	-0.029	-0.020	26.603	0.367	0.367	0.000	0.000	0.000	0.000
174	A	187	GLY	0	-0.008	-0.004	28.539	0.297	0.297	0.000	0.000	0.000	0.000
175	A	188	LEU	0	-0.008	-0.001	25.656	0.346	0.346	0.000	0.000	0.000	0.000
176	A	189	THR	0	0.007	-0.013	25.263	0.057	0.057	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.915	0.959	27.711	19.532	19.532	0.000	0.000	0.000	0.000
178	A	191	ALA	0	-0.018	0.008	31.096	0.469	0.469	0.000	0.000	0.000	0.000
179	A	192	LEU	0	0.045	0.016	27.848	0.280	0.280	0.000	0.000	0.000	0.000
180	A	193	ALA	0	0.000	0.000	29.303	0.148	0.148	0.000	0.000	0.000	0.000
181	A	194	ARG	1	0.882	0.947	30.819	17.011	17.011	0.000	0.000	0.000	0.000
182	A	195	GLU	-1	-0.930	-0.967	34.006	-16.643	-16.643	0.000	0.000	0.000	0.000
183	A	196	LEU	0	-0.013	-0.016	29.194	0.179	0.179	0.000	0.000	0.000	0.000
184	A	197	GLY	0	0.038	0.035	31.685	-0.171	-0.171	0.000	0.000	0.000	0.000
185	A	198	PRO	0	-0.063	-0.044	32.627	-0.042	-0.042	0.000	0.000	0.000	0.000
186	A	199	PHE	0	-0.024	-0.010	32.781	0.405	0.405	0.000	0.000	0.000	0.000
187	A	200	GLY	0	0.052	0.035	31.371	-0.331	-0.331	0.000	0.000	0.000	0.000
188	A	201	ILE	0	-0.079	-0.031	26.946	-0.927	-0.927	0.000	0.000	0.000	0.000
189	A	202	ARG	1	0.832	0.917	23.069	25.804	25.804	0.000	0.000	0.000	0.000
190	A	203	VAL	0	0.011	-0.002	24.970	-0.562	-0.562	0.000	0.000	0.000	0.000
191	A	204	ASN	0	-0.035	-0.042	22.559	1.389	1.389	0.000	0.000	0.000	0.000
192	A	205	THR	0	0.002	0.013	22.255	-0.625	-0.625	0.000	0.000	0.000	0.000
193	A	206	LEU	0	-0.019	0.006	14.936	-0.256	-0.256	0.000	0.000	0.000	0.000
194	A	207	VAL	0	0.006	-0.010	19.477	0.051	0.051	0.000	0.000	0.000	0.000
195	A	208	PRO	0	-0.019	-0.006	15.208	-0.366	-0.366	0.000	0.000	0.000	0.000
196	A	209	GLY	0	0.081	0.036	17.344	1.790	1.790	0.000	0.000	0.000	0.000
197	A	210	TRP	0	-0.054	-0.032	16.028	-0.964	-0.964	0.000	0.000	0.000	0.000
198	A	211	VAL	0	0.004	0.004	10.316	-1.203	-1.203	0.000	0.000	0.000	0.000
199	A	212	MET	0	0.033	0.028	11.372	0.213	0.213	0.000	0.000	0.000	0.000
200	A	213	THR	0	-0.070	-0.054	8.151	-4.492	-4.492	0.000	0.000	0.000	0.000
201	A	214	ASP	-1	-0.878	-0.942	6.654	-60.401	-60.401	0.000	0.000	0.000	0.000
202	A	215	LYS	1	0.904	0.942	9.567	35.268	35.268	0.000	0.000	0.000	0.000
203	A	216	GLN	0	0.005	0.016	12.304	3.483	3.483	0.000	0.000	0.000	0.000
204	A	217	ARG	1	0.828	0.871	9.149	51.034	51.034	0.000	0.000	0.000	0.000
205	A	218	ARG	1	0.924	0.966	13.433	35.134	35.134	0.000	0.000	0.000	0.000
206	A	219	LEU	0	-0.049	-0.015	15.104	1.449	1.449	0.000	0.000	0.000	0.000
207	A	220	TRP	0	-0.005	-0.017	17.202	1.968	1.968	0.000	0.000	0.000	0.000
208	A	221	LEU	0	-0.006	0.020	14.879	0.784	0.784	0.000	0.000	0.000	0.000
209	A	222	ASP	-1	-0.816	-0.899	18.256	-25.002	-25.002	0.000	0.000	0.000	0.000
210	A	223	ASP	-1	-0.819	-0.915	21.258	-25.771	-25.771	0.000	0.000	0.000	0.000
211	A	224	ALA	0	-0.005	0.008	23.601	0.270	0.270	0.000	0.000	0.000	0.000
212	A	225	GLY	0	0.010	-0.012	21.356	0.077	0.077	0.000	0.000	0.000	0.000
213	A	226	ARG	1	0.815	0.883	18.073	28.289	28.289	0.000	0.000	0.000	0.000
214	A	227	ALA	0	0.001	0.004	21.391	-0.115	-0.115	0.000	0.000	0.000	0.000
215	A	228	ALA	0	-0.017	-0.011	23.667	0.339	0.339	0.000	0.000	0.000	0.000
216	A	229	ILE	0	-0.022	-0.011	17.740	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	230	LYS	0	-0.038	0.002	21.338	0.351	0.351	0.000	0.000	0.000	0.000
218	A	231	ALA	0	-0.033	-0.011	24.067	0.475	0.475	0.000	0.000	0.000	0.000
219	A	232	GLY	0	-0.010	0.008	24.791	0.741	0.741	0.000	0.000	0.000	0.000
220	A	233	GLN	0	-0.103	-0.063	18.400	-0.447	-0.447	0.000	0.000	0.000	0.000
221	A	234	CYS	0	-0.020	-0.004	23.445	0.617	0.617	0.000	0.000	0.000	0.000
222	A	235	ILE	0	-0.052	-0.022	18.469	0.005	0.005	0.000	0.000	0.000	0.000
223	A	236	ASP	0	-0.006	-0.026	20.411	-1.318	-1.318	0.000	0.000	0.000	0.000
224	A	237	ALA	0	0.002	-0.006	15.407	-0.634	-0.634	0.000	0.000	0.000	0.000
225	A	238	GLU	-1	-0.816	-0.871	12.268	-44.011	-44.011	0.000	0.000	0.000	0.000
226	A	239	LEU	0	0.025	0.041	13.498	-2.451	-2.451	0.000	0.000	0.000	0.000
227	A	240	LEU	0	0.029	0.005	7.929	-2.862	-2.862	0.000	0.000	0.000	0.000
228	A	241	PRO	0	0.029	-0.011	6.175	1.460	1.460	0.000	0.000	0.000	0.000
229	A	242	GLY	0	-0.001	0.010	7.728	0.073	0.073	0.000	0.000	0.000	0.000
230	A	243	ASP	-1	-0.824	-0.892	8.232	-48.063	-48.063	0.000	0.000	0.000	0.000
231	A	244	LEU	0	0.036	0.013	11.522	2.265	2.265	0.000	0.000	0.000	0.000
232	A	245	ALA	0	-0.003	0.001	8.554	2.432	2.432	0.000	0.000	0.000	0.000
233	A	246	ARG	1	0.866	0.918	8.902	56.763	56.763	0.000	0.000	0.000	0.000
234	A	247	MET	0	0.009	0.024	11.753	2.515	2.515	0.000	0.000	0.000	0.000
235	A	248	ALA	0	0.021	-0.005	13.070	2.240	2.240	0.000	0.000	0.000	0.000
236	A	249	LEU	0	-0.048	-0.013	10.068	1.324	1.324	0.000	0.000	0.000	0.000
237	A	250	PHE	0	0.039	0.022	14.435	2.322	2.322	0.000	0.000	0.000	0.000
238	A	251	LEU	0	-0.016	-0.001	17.452	1.952	1.952	0.000	0.000	0.000	0.000
239	A	252	ALA	0	0.000	0.026	17.128	1.527	1.527	0.000	0.000	0.000	0.000
240	A	253	ALA	0	0.011	0.026	17.741	0.996	0.996	0.000	0.000	0.000	0.000
241	A	254	ASP	-1	-0.826	-0.898	19.678	-24.778	-24.778	0.000	0.000	0.000	0.000
242	A	255	ASP	-1	-0.894	-0.958	20.528	-28.439	-28.439	0.000	0.000	0.000	0.000
243	A	256	SER	0	-0.022	-0.019	21.233	1.185	1.185	0.000	0.000	0.000	0.000
244	A	257	ARG	1	0.950	0.964	23.610	21.121	21.121	0.000	0.000	0.000	0.000
245	A	258	MET	0	-0.036	-0.018	26.745	0.725	0.725	0.000	0.000	0.000	0.000
246	A	259	ILE	0	-0.014	0.006	23.473	0.523	0.523	0.000	0.000	0.000	0.000
247	A	260	THR	0	0.071	0.033	26.127	-0.789	-0.789	0.000	0.000	0.000	0.000
248	A	261	ALA	0	-0.009	-0.001	28.054	0.570	0.570	0.000	0.000	0.000	0.000
249	A	262	GLN	0	-0.065	-0.030	25.579	0.467	0.467	0.000	0.000	0.000	0.000
250	A	263	ASP	-1	-0.792	-0.886	24.627	-22.853	-22.853	0.000	0.000	0.000	0.000
251	A	264	VAL	0	-0.007	-0.013	19.975	0.141	0.141	0.000	0.000	0.000	0.000
252	A	265	VAL	0	0.030	0.019	20.473	-1.335	-1.335	0.000	0.000	0.000	0.000
253	A	266	VAL	0	-0.049	-0.026	15.528	-0.550	-0.550	0.000	0.000	0.000	0.000
254	A	267	ASP	-1	-0.768	-0.902	17.243	-29.410	-29.410	0.000	0.000	0.000	0.000
255	A	268	GLY	0	0.021	0.019	19.107	-0.024	-0.024	0.000	0.000	0.000	0.000
256	A	269	GLY	0	-0.015	-0.008	20.195	0.691	0.691	0.000	0.000	0.000	0.000
257	A	270	TRP	0	-0.039	-0.021	20.171	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	271	ALA	-1	-0.914	-0.960	24.229	-21.448	-21.448	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:14:ARG)