FMO DATABASE

FMODB ID: 5RMJZ

Calculation Name: 2C20-A-Xray547

Preferred Name:

Target Type:

Ligand Name: nicotinamide-adenine-dinucleotide | zinc ion

Ligand 3-letter code: NAD | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C20

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

Base Structure: X-ray

Registration Date: 2025-10-03

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	329
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5184040.186605
FMO2-HF: Nuclear repulsion	5054933.146949
FMO2-HF: Total energy	-129107.039656
FMO2-MP2: Total energy	-129484.498904

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:ASN)

Summations of interaction energy for fragment #1(A:2: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.
-272.04	-263.549	6.987	-6.984	-8.493	-0.079

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.881

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	ILE	0	0.011	0.022	3.799	-0.029	1.764	-0.029	-0.781	-0.983	-0.002
26	A	27	SER	0	-0.044	-0.026	4.348	5.966	6.226	-0.001	-0.076	-0.183	0.000
66	A	67	ASN	0	-0.023	-0.021	3.028	2.661	3.282	0.047	-0.206	-0.462	0.000
67	A	68	ILE	0	-0.014	-0.005	2.467	-20.887	-18.290	1.285	-1.901	-1.980	-0.023
68	A	69	GLU	-1	-0.859	-0.942	1.978	-80.904	-77.760	5.686	-4.012	-4.818	-0.054
69	A	70	ALA	0	-0.013	-0.013	4.541	4.860	4.936	-0.001	-0.008	-0.067	0.000
4	A	5	LEU	0	0.015	0.013	6.544	1.726	1.726	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.004	-0.003	9.660	1.477	1.477	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.013	0.001	12.999	0.594	0.594	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.054	0.018	15.804	0.656	0.656	0.000	0.000	0.000	0.000
8	A	9	GLY	0	-0.048	-0.031	16.315	0.497	0.497	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.022	0.020	17.286	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.051	0.032	20.458	0.884	0.884	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.028	-0.015	21.941	-0.535	-0.535	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.025	0.007	20.182	-0.273	-0.273	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.019	0.012	17.951	-0.590	-0.590	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.029	0.015	17.283	-1.028	-1.028	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.033	0.003	18.636	-0.134	-0.134	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.036	-0.016	14.957	-0.519	-0.519	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.018	-0.018	13.865	-1.566	-1.566	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.900	0.955	14.405	13.942	13.942	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.844	0.928	15.234	18.379	18.379	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.007	-0.015	9.749	-0.644	-0.644	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.005	0.008	11.376	-2.080	-2.080	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.910	-0.966	12.777	-17.718	-17.718	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.967	-0.975	13.044	-19.784	-19.784	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.021	-0.004	10.474	-1.695	-1.695	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.040	-0.019	6.767	-4.844	-4.844	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.029	0.013	6.323	-3.433	-3.433	0.000	0.000	0.000	0.000
28	A	29	VAL	0	0.004	0.005	7.345	1.379	1.379	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.009	0.009	9.942	0.646	0.646	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.005	0.013	13.338	0.365	0.365	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.793	-0.929	15.474	-14.836	-14.836	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.034	-0.025	19.161	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.025	-0.002	22.084	0.517	0.517	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.050	-0.001	24.501	0.422	0.422	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.055	-0.041	25.949	0.291	0.291	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.008	0.018	23.368	0.075	0.075	0.000	0.000	0.000	0.000
37	A	38	HIS	1	0.828	0.901	23.566	12.180	12.180	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.811	-0.905	21.278	-14.296	-14.296	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-0.837	-0.945	21.516	-12.851	-12.851	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.055	-0.026	22.303	0.028	0.028	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.062	-0.030	16.308	-0.798	-0.798	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.025	-0.010	16.390	0.461	0.461	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.921	-0.965	15.883	-17.119	-17.119	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.005	-0.001	13.276	-0.198	-0.198	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.029	-0.005	11.310	-2.578	-2.578	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.840	0.934	10.128	25.950	25.950	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.010	-0.012	12.084	-0.663	-0.663	0.000	0.000	0.000	0.000
48	A	49	TYR	0	-0.077	-0.071	11.155	0.948	0.948	0.000	0.000	0.000	0.000
49	A	50	ASN	0	0.010	0.000	16.058	0.205	0.205	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.045	0.001	19.673	0.272	0.272	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.794	-0.867	19.870	-13.271	-13.271	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.030	0.005	17.179	-0.410	-0.410	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.804	0.856	19.797	11.842	11.842	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.880	-0.923	21.341	-13.283	-13.283	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.829	0.892	19.269	13.613	13.613	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.090	-0.027	18.868	-0.520	-0.520	0.000	0.000	0.000	0.000
57	A	58	PHE	0	0.022	0.015	17.067	-0.794	-0.794	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.003	-0.002	14.029	-1.145	-1.145	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.845	0.899	13.946	14.140	14.140	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.891	-0.906	13.807	-19.720	-19.720	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.022	0.002	10.636	-1.495	-1.495	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.041	-0.041	9.344	-2.878	-2.878	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.084	-0.038	9.337	-0.882	-0.882	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.097	-0.064	10.076	-0.693	-0.693	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.817	-0.862	6.682	-33.700	-33.700	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.013	0.005	7.399	-1.331	-1.331	0.000	0.000	0.000	0.000
71	A	72	MET	0	-0.046	-0.012	10.555	1.332	1.332	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.013	-0.009	13.319	0.023	0.023	0.000	0.000	0.000	0.000
73	A	74	PHE	0	0.033	-0.009	15.616	0.632	0.632	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.018	-0.002	19.189	0.772	0.772	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.015	-0.009	21.039	0.103	0.103	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.826	-0.901	24.342	-10.854	-10.854	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.020	-0.044	27.131	0.153	0.153	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.006	0.019	29.526	0.235	0.235	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.043	0.014	33.176	0.198	0.198	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.021	0.025	35.183	0.126	0.126	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.074	0.032	35.118	0.125	0.125	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.060	-0.040	33.737	0.011	0.011	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.027	0.013	35.330	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.926	-0.952	38.966	-7.551	-7.551	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.885	0.945	35.805	8.298	8.298	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.042	0.028	35.209	-0.327	-0.327	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.027	-0.007	34.120	-0.284	-0.284	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.011	-0.011	32.571	0.004	0.004	0.000	0.000	0.000	0.000
89	A	90	TYR	0	0.091	0.053	30.438	-0.366	-0.366	0.000	0.000	0.000	0.000
90	A	91	TYR	0	0.027	0.000	29.235	-0.447	-0.447	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.047	-0.015	28.782	-0.625	-0.625	0.000	0.000	0.000	0.000
92	A	93	ASN	0	0.029	0.002	25.135	-0.446	-0.446	0.000	0.000	0.000	0.000
93	A	94	ASN	0	0.003	-0.005	24.816	-0.774	-0.774	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.001	0.000	24.126	-0.440	-0.440	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.001	-0.002	24.813	-0.289	-0.289	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.076	0.041	22.805	-0.313	-0.313	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.005	-0.001	20.155	-0.766	-0.766	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.007	-0.002	19.972	-0.581	-0.581	0.000	0.000	0.000	0.000
99	A	100	CYS	0	-0.052	-0.014	20.762	-0.291	-0.291	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.015	0.003	14.139	-0.604	-0.604	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.012	-0.005	16.068	-1.037	-1.037	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.859	-0.928	17.247	-13.651	-13.651	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.007	0.001	13.583	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.026	-0.008	11.056	-0.727	-0.727	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.809	-0.859	13.356	-17.252	-17.252	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.865	-0.915	15.314	-15.847	-15.847	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.031	-0.015	10.320	0.105	0.105	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.763	0.876	10.268	15.774	15.774	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.008	0.020	7.706	-1.045	-1.045	0.000	0.000	0.000	0.000
110	A	111	ASP	-1	-0.814	-0.900	8.353	-27.259	-27.259	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.816	0.912	5.674	37.923	37.923	0.000	0.000	0.000	0.000
112	A	113	PHE	0	0.055	0.017	10.533	-1.079	-1.079	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.009	-0.002	12.449	1.028	1.028	0.000	0.000	0.000	0.000
114	A	115	PHE	0	0.018	-0.007	15.002	0.077	0.077	0.000	0.000	0.000	0.000
115	A	116	SER	0	0.043	0.022	18.465	0.776	0.776	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.044	-0.034	20.927	0.439	0.439	0.000	0.000	0.000	0.000
117	A	118	THR	0	-0.019	-0.024	24.187	0.166	0.166	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.028	0.015	27.686	0.051	0.051	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.013	-0.014	30.551	0.318	0.318	0.000	0.000	0.000	0.000
120	A	121	THR	0	-0.024	-0.019	28.582	0.345	0.345	0.000	0.000	0.000	0.000
121	A	122	TYR	0	-0.042	-0.054	29.708	0.027	0.027	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.010	0.017	34.116	0.200	0.200	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.977	-0.988	36.839	-7.452	-7.452	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.037	-0.023	36.939	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.936	-0.962	40.352	-7.480	-7.480	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.026	-0.020	39.429	0.173	0.173	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.898	-0.961	40.725	-7.385	-7.385	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.068	-0.033	35.334	-0.115	-0.115	0.000	0.000	0.000	0.000
129	A	130	ILE	0	0.019	0.019	33.614	0.012	0.012	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.029	0.001	33.035	-0.321	-0.321	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.798	-0.896	27.955	-10.655	-10.655	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.949	-0.972	31.091	-9.282	-9.282	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.088	-0.041	34.097	0.338	0.338	0.000	0.000	0.000	0.000
134	A	135	MET	0	0.009	-0.006	34.032	-0.301	-0.301	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.025	-0.017	30.537	-0.107	-0.107	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.051	-0.022	33.956	0.104	0.104	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.024	0.025	32.939	0.170	0.170	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.020	0.013	35.599	0.082	0.082	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.012	-0.028	34.596	-0.080	-0.080	0.000	0.000	0.000	0.000
140	A	141	THR	0	0.030	-0.007	33.429	-0.144	-0.144	0.000	0.000	0.000	0.000
141	A	142	TYR	0	0.019	0.033	27.366	-0.432	-0.432	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.038	0.018	30.125	-0.348	-0.348	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.882	-0.951	30.437	-9.386	-9.386	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.065	-0.044	28.541	-0.372	-0.372	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.846	0.935	23.666	12.146	12.146	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.029	0.022	25.926	-0.446	-0.446	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.008	-0.017	27.485	-0.182	-0.182	0.000	0.000	0.000	0.000
148	A	149	ILE	0	0.000	0.006	21.552	-0.179	-0.179	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.759	-0.826	22.946	-12.130	-12.130	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.924	0.960	23.943	10.454	10.454	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.036	0.004	22.535	-0.136	-0.136	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.008	0.003	17.650	-0.314	-0.314	0.000	0.000	0.000	0.000
153	A	154	HIS	0	-0.015	0.021	20.699	-0.557	-0.557	0.000	0.000	0.000	0.000
154	A	155	TRP	0	0.013	-0.006	22.710	-0.094	-0.094	0.000	0.000	0.000	0.000
155	A	156	TYR	0	-0.019	-0.035	15.876	-0.073	-0.073	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.037	-0.015	18.478	-0.267	-0.267	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.032	-0.019	19.454	0.191	0.191	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.052	-0.020	21.466	0.435	0.435	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.046	-0.033	16.599	-0.541	-0.541	0.000	0.000	0.000	0.000
160	A	161	ASN	0	0.007	-0.006	12.661	1.173	1.173	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.054	0.004	13.421	-0.750	-0.750	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.804	0.891	10.567	23.343	23.343	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.010	-0.027	14.109	-1.231	-1.231	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.787	0.895	15.826	17.090	17.090	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.022	0.000	17.799	-0.348	-0.348	0.000	0.000	0.000	0.000
166	A	167	PHE	0	0.033	0.011	17.344	0.355	0.355	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.790	0.864	22.423	11.116	11.116	0.000	0.000	0.000	0.000
168	A	169	TYR	0	0.038	-0.004	22.635	0.265	0.265	0.000	0.000	0.000	0.000
169	A	170	PHE	0	0.032	0.005	28.101	0.052	0.052	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.051	-0.022	29.793	-0.195	-0.195	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.017	-0.002	25.197	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	173	ALA	0	0.043	0.025	28.567	0.263	0.263	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.032	0.012	28.666	-0.257	-0.257	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.010	0.004	26.718	-0.166	-0.166	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.005	0.012	23.346	0.129	0.129	0.000	0.000	0.000	0.000
176	A	177	PRO	0	-0.015	-0.009	25.353	0.325	0.325	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.030	-0.024	24.263	0.355	0.355	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.004	0.007	28.016	0.280	0.280	0.000	0.000	0.000	0.000
179	A	180	ILE	0	-0.036	-0.026	22.754	0.250	0.250	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.016	0.020	20.939	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.010	-0.032	25.206	0.195	0.195	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.870	-0.937	26.608	-10.804	-10.804	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.757	-0.851	28.715	-10.216	-10.216	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.069	-0.010	28.160	-0.655	-0.655	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.799	0.876	31.300	10.445	10.445	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.022	-0.025	33.959	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.708	-0.847	32.624	-10.124	-10.124	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.095	-0.066	34.057	0.291	0.291	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.025	-0.006	30.272	0.138	0.138	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.008	-0.012	34.874	0.114	0.114	0.000	0.000	0.000	0.000
191	A	192	ILE	0	0.054	0.018	34.264	0.147	0.147	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.006	0.019	33.280	0.228	0.228	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.027	-0.008	35.775	0.240	0.240	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.022	-0.019	38.986	0.242	0.242	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.002	0.006	35.688	0.157	0.157	0.000	0.000	0.000	0.000
196	A	197	GLN	0	0.056	0.015	36.595	0.286	0.286	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.056	-0.009	40.635	0.162	0.162	0.000	0.000	0.000	0.000
198	A	199	ALA	0	-0.025	-0.003	41.948	0.147	0.147	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.066	-0.032	37.923	0.085	0.085	0.000	0.000	0.000	0.000
200	A	201	GLY	0	-0.037	-0.008	42.666	0.058	0.058	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.055	-0.045	38.748	0.043	0.043	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.918	0.954	41.412	7.608	7.608	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.895	-0.942	45.465	-6.680	-6.680	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.809	0.886	47.471	6.361	6.361	0.000	0.000	0.000	0.000
205	A	206	ILE	0	-0.030	-0.004	41.894	-0.133	-0.133	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.043	-0.015	45.232	0.179	0.179	0.000	0.000	0.000	0.000
207	A	208	MET	0	-0.014	-0.003	45.146	-0.139	-0.139	0.000	0.000	0.000	0.000
208	A	209	PHE	0	0.015	-0.010	44.245	0.082	0.082	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.030	0.008	47.458	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.943	-0.970	49.026	-6.132	-6.132	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.832	-0.901	51.528	-6.082	-6.082	0.000	0.000	0.000	0.000
212	A	213	TYR	0	-0.087	-0.063	46.307	0.011	0.011	0.000	0.000	0.000	0.000
213	A	214	ASN	0	-0.023	-0.009	48.731	0.109	0.109	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.037	-0.041	45.317	-0.095	-0.095	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.002	0.000	45.368	0.126	0.126	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.776	-0.846	46.707	-6.830	-6.830	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.073	0.056	48.835	0.156	0.156	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.075	-0.049	45.911	-0.070	-0.070	0.000	0.000	0.000	0.000
219	A	220	CYS	0	-0.008	0.004	42.256	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.019	0.013	39.588	-0.082	-0.082	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.759	0.861	36.512	7.902	7.902	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.718	-0.864	32.366	-9.785	-9.785	0.000	0.000	0.000	0.000
223	A	224	TYR	0	-0.030	-0.017	32.185	0.003	0.003	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.022	0.002	26.268	0.040	0.040	0.000	0.000	0.000	0.000
225	A	226	HIS	0	0.022	0.005	26.617	-0.291	-0.291	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.035	0.023	22.690	-0.420	-0.420	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.800	-0.919	22.071	-15.040	-15.040	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.822	-0.912	21.748	-12.568	-12.568	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.012	-0.001	21.735	-0.412	-0.412	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.033	0.024	16.996	-0.616	-0.616	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.010	-0.006	17.496	-1.143	-1.143	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.011	0.013	18.242	-0.611	-0.611	0.000	0.000	0.000	0.000
233	A	234	HIS	0	0.017	0.015	15.953	-0.348	-0.348	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.023	0.007	12.622	-0.946	-0.946	0.000	0.000	0.000	0.000
235	A	236	LEU	0	-0.022	-0.008	13.815	-1.186	-1.186	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.022	0.005	15.851	-0.131	-0.131	0.000	0.000	0.000	0.000
237	A	238	LEU	0	0.017	0.006	8.231	-0.237	-0.237	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.933	0.965	11.195	19.761	19.761	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.829	-0.910	12.364	-17.736	-17.736	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.027	0.001	11.589	-0.254	-0.254	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.031	-0.024	5.682	2.583	2.583	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.123	-0.065	9.341	0.201	0.201	0.000	0.000	0.000	0.000
243	A	244	GLY	0	0.011	0.012	12.236	1.256	1.256	0.000	0.000	0.000	0.000
244	A	245	GLY	0	0.007	0.024	13.763	0.961	0.961	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.945	-0.972	15.547	-13.936	-13.936	0.000	0.000	0.000	0.000
246	A	247	SER	0	0.021	0.005	17.885	-0.889	-0.889	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.802	-0.876	18.862	-11.922	-11.922	0.000	0.000	0.000	0.000
248	A	249	PHE	0	-0.030	-0.025	20.854	-0.561	-0.561	0.000	0.000	0.000	0.000
249	A	250	TYR	0	0.028	0.011	19.779	0.126	0.126	0.000	0.000	0.000	0.000
250	A	251	ASN	0	0.028	0.045	24.736	-0.378	-0.378	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.071	-0.036	22.280	-0.278	-0.278	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.073	0.032	26.929	0.183	0.183	0.000	0.000	0.000	0.000
253	A	254	ASN	0	-0.092	-0.066	29.589	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.059	0.029	31.818	0.269	0.269	0.000	0.000	0.000	0.000
255	A	256	ASN	0	-0.046	-0.033	34.851	-0.167	-0.167	0.000	0.000	0.000	0.000
256	A	257	GLY	0	0.015	0.010	36.089	0.193	0.193	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.013	0.003	34.674	0.126	0.126	0.000	0.000	0.000	0.000
258	A	259	SER	0	-0.032	-0.049	39.305	-0.085	-0.085	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.014	-0.007	41.699	-0.099	-0.099	0.000	0.000	0.000	0.000
260	A	261	LYS	1	0.867	0.939	42.917	6.563	6.563	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.835	-0.915	42.240	-7.634	-7.634	0.000	0.000	0.000	0.000
262	A	263	ILE	0	-0.004	0.003	37.453	-0.068	-0.068	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.004	-0.009	41.080	-0.043	-0.043	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.856	-0.928	43.865	-6.653	-6.653	0.000	0.000	0.000	0.000
265	A	266	ALA	0	0.008	0.001	40.860	0.028	0.028	0.000	0.000	0.000	0.000
266	A	267	VAL	0	0.004	-0.008	39.600	-0.099	-0.099	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.806	0.932	42.024	6.697	6.697	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.879	-0.916	43.904	-7.191	-7.191	0.000	0.000	0.000	0.000
269	A	270	VAL	0	-0.063	-0.023	38.352	0.020	0.020	0.000	0.000	0.000	0.000
270	A	271	THR	0	-0.049	-0.058	40.922	0.015	0.015	0.000	0.000	0.000	0.000
271	A	272	ASN	0	-0.099	-0.049	42.937	0.202	0.202	0.000	0.000	0.000	0.000
272	A	273	HIS	0	0.019	0.025	45.607	0.174	0.174	0.000	0.000	0.000	0.000
273	A	274	GLU	-1	-0.929	-0.965	47.379	-6.336	-6.336	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.001	-0.004	44.376	0.008	0.008	0.000	0.000	0.000	0.000
275	A	276	PRO	0	0.051	0.038	47.720	0.068	0.068	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.002	-0.011	48.272	-0.161	-0.161	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.852	-0.905	49.573	-5.963	-5.963	0.000	0.000	0.000	0.000
278	A	279	VAL	0	-0.003	0.003	49.907	-0.157	-0.157	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.009	0.004	49.482	0.127	0.127	0.000	0.000	0.000	0.000
280	A	281	PRO	0	0.001	-0.017	51.274	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	282	ARG	1	0.857	0.936	48.761	6.268	6.268	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.888	0.962	40.270	7.676	7.676	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.003	-0.009	45.355	0.095	0.095	0.000	0.000	0.000	0.000
284	A	285	GLY	0	0.012	0.017	45.079	-0.139	-0.139	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.837	-0.931	41.485	-7.750	-7.750	0.000	0.000	0.000	0.000
286	A	287	PRO	0	0.053	0.049	41.501	0.178	0.178	0.000	0.000	0.000	0.000
287	A	288	ALA	0	0.022	0.002	43.323	-0.088	-0.088	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.894	0.948	40.509	7.192	7.192	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.009	0.004	36.391	0.010	0.010	0.000	0.000	0.000	0.000
290	A	291	VAL	0	-0.004	-0.001	34.801	-0.120	-0.120	0.000	0.000	0.000	0.000
291	A	292	ALA	0	0.008	0.010	30.789	0.145	0.145	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.019	-0.005	31.079	0.018	0.018	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.029	-0.015	28.560	-0.281	-0.281	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.074	-0.035	28.533	-0.158	-0.158	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.848	0.921	25.244	11.655	11.655	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.075	0.028	24.061	-0.363	-0.363	0.000	0.000	0.000	0.000
297	A	298	LYS	1	0.896	0.959	24.112	10.212	10.212	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.898	-0.949	26.007	-10.276	-10.276	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.889	0.951	22.595	11.770	11.770	0.000	0.000	0.000	0.000
300	A	301	LEU	0	-0.020	-0.002	18.282	-0.602	-0.602	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.002	0.010	21.149	-0.452	-0.452	0.000	0.000	0.000	0.000
302	A	303	TRP	0	-0.098	-0.055	22.041	0.287	0.287	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.916	-0.967	23.694	-10.725	-10.725	0.000	0.000	0.000	0.000
304	A	305	PRO	0	-0.090	-0.035	25.929	-0.139	-0.139	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.962	0.972	25.072	12.309	12.309	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.034	-0.020	26.154	0.453	0.453	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.006	0.007	30.611	0.048	0.048	0.000	0.000	0.000	0.000
308	A	309	ASN	0	0.042	0.018	33.092	0.384	0.384	0.000	0.000	0.000	0.000
309	A	310	VAL	0	0.024	0.015	34.991	-0.158	-0.158	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.875	0.930	35.923	7.539	7.539	0.000	0.000	0.000	0.000
311	A	312	THR	0	0.028	0.014	32.392	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.030	-0.004	30.606	-0.227	-0.227	0.000	0.000	0.000	0.000
313	A	314	ILE	0	0.008	-0.004	32.692	-0.185	-0.185	0.000	0.000	0.000	0.000
314	A	315	GLU	-1	-0.903	-0.959	35.137	-8.756	-8.756	0.000	0.000	0.000	0.000
315	A	316	HIS	0	-0.013	0.002	29.874	-0.254	-0.254	0.000	0.000	0.000	0.000
316	A	317	ALA	0	0.020	0.015	31.667	-0.168	-0.168	0.000	0.000	0.000	0.000
317	A	318	TRP	0	0.022	0.016	32.639	0.008	0.008	0.000	0.000	0.000	0.000
318	A	319	ASN	0	0.001	0.000	31.639	0.165	0.165	0.000	0.000	0.000	0.000
319	A	320	TRP	0	-0.020	-0.004	27.956	-0.152	-0.152	0.000	0.000	0.000	0.000
320	A	321	HIS	0	0.012	-0.002	31.906	0.146	0.146	0.000	0.000	0.000	0.000
321	A	322	GLN	0	-0.029	-0.022	34.847	0.090	0.090	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.843	0.939	30.424	10.411	10.411	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.003	0.007	30.031	0.278	0.278	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.038	0.031	33.491	-0.057	-0.057	0.000	0.000	0.000	0.000
325	A	326	ASN	0	-0.069	-0.034	35.391	0.330	0.330	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.017	0.006	31.741	-0.065	-0.065	0.000	0.000	0.000	0.000
327	A	328	TYR	0	0.003	-0.021	25.165	-0.048	-0.048	0.000	0.000	0.000	0.000
328	A	329	GLU	-1	-0.978	-0.974	29.173	-9.796	-9.796	0.000	0.000	0.000	0.000
329	A	330	LYS	0	-0.020	0.000	24.382	0.528	0.528	0.000	0.000	0.000	0.000

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