FMO DATABASE

FMODB ID: N88YQ

Calculation Name: 4DA0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 2'-deoxy-guanosine

Ligand 3-letter code: GNG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4DA0

Chain ID: A

ChEMBL ID:

UniProt ID: O34925

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	230
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2769865.450753
FMO2-HF: Nuclear repulsion	2681341.392071
FMO2-HF: Total energy	-88524.058683
FMO2-MP2: Total energy	-88779.94257

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:SER)

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

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.
-229.42	-230.748	39.383	-20.288	-17.767	-0.117

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.781 / q_NPA : 0.862

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	HIS	0	-0.020	-0.037	3.038	13.450	15.495	0.004	-1.019	-1.030	-0.002
4	A	5	ILE	0	-0.009	0.003	2.308	8.141	10.416	1.719	-1.597	-2.397	0.008
5	A	6	GLY	0	-0.011	-0.009	1.942	-33.757	-32.767	5.239	-3.479	-2.750	-0.050
6	A	7	ALA	0	0.021	0.025	3.376	9.052	9.332	0.000	-0.061	-0.219	0.000
7	A	8	GLU	-1	-0.897	-0.954	4.360	-45.116	-45.003	-0.001	-0.017	-0.095	0.000
74	A	75	GLU	-1	-0.784	-0.856	1.578	-96.740	-106.055	24.047	-9.683	-5.048	-0.070
75	A	76	LEU	0	0.010	0.001	4.354	-1.954	-1.703	-0.001	-0.017	-0.233	0.000
78	A	79	SER	0	-0.103	-0.051	2.497	-7.658	-6.591	1.631	-1.054	-1.645	-0.006
79	A	80	TYR	0	-0.076	-0.045	2.054	-15.466	-14.500	6.745	-3.361	-4.350	0.003
8	A	9	LYS	1	0.919	0.951	6.821	27.132	27.132	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.018	0.002	7.512	3.362	3.362	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.001	0.012	8.750	-0.552	-0.552	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.042	-0.004	5.987	1.101	1.101	0.000	0.000	0.000	0.000
12	A	13	ALA	0	0.014	0.004	10.331	0.397	0.397	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.876	-0.940	12.441	-19.852	-19.852	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.025	-0.010	14.426	0.688	0.688	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.002	-0.001	10.504	-0.201	-0.201	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.008	0.008	13.847	0.756	0.756	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.005	-0.019	11.034	-1.192	-1.192	0.000	0.000	0.000	0.000
18	A	19	PRO	0	0.019	0.026	14.625	0.975	0.975	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.038	0.011	14.941	-0.975	-0.975	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.850	-0.930	15.456	-16.049	-16.049	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.039	0.012	13.503	0.021	0.021	0.000	0.000	0.000	0.000
22	A	23	LEU	0	-0.011	-0.009	15.419	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.926	0.964	18.989	12.978	12.978	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.017	0.008	14.508	0.291	0.291	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.872	0.921	16.606	14.986	14.986	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.018	-0.001	18.341	0.377	0.377	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.006	-0.003	18.542	0.492	0.492	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.009	0.005	17.317	0.308	0.308	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.848	-0.929	19.439	-13.857	-13.857	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.078	-0.034	22.533	0.683	0.683	0.000	0.000	0.000	0.000
31	A	32	TYR	0	-0.042	-0.039	22.721	0.425	0.425	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.078	-0.024	18.056	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.887	-0.934	22.158	-11.655	-11.655	0.000	0.000	0.000	0.000
34	A	35	ASN	0	-0.108	-0.073	21.226	-0.503	-0.503	0.000	0.000	0.000	0.000
35	A	36	VAL	0	0.032	0.026	17.805	-0.775	-0.775	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.861	-0.912	14.169	-19.715	-19.715	0.000	0.000	0.000	0.000
37	A	38	CYS	0	-0.032	-0.025	13.309	-0.547	-0.547	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.043	-0.019	7.365	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	40	ASN	0	0.003	0.000	6.852	-7.413	-7.413	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.856	-0.942	8.773	-18.507	-18.507	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.019	0.002	6.446	2.597	2.597	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.860	0.926	8.856	28.980	28.980	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.041	0.034	11.973	1.499	1.499	0.000	0.000	0.000	0.000
44	A	45	MET	0	-0.059	-0.011	9.331	2.136	2.136	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.014	-0.012	9.805	-2.158	-2.158	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.013	0.015	9.730	0.318	0.318	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.006	-0.004	10.786	-0.142	-0.142	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.002	-0.023	12.208	-0.657	-0.657	0.000	0.000	0.000	0.000
49	A	50	GLY	0	0.086	0.066	14.692	0.547	0.547	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.068	-0.036	18.434	-0.118	-0.118	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.071	0.020	21.272	0.428	0.428	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.895	0.940	23.716	10.474	10.474	0.000	0.000	0.000	0.000
53	A	54	GLY	0	0.020	0.021	25.260	0.237	0.237	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.847	0.925	21.478	12.643	12.643	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.863	0.913	15.647	18.558	18.558	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.008	0.003	16.959	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.035	0.003	11.953	-0.356	-0.356	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.025	0.000	13.403	0.861	0.861	0.000	0.000	0.000	0.000
59	A	60	GLN	0	-0.052	-0.034	8.088	-3.047	-3.047	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.037	0.028	11.333	1.177	1.177	0.000	0.000	0.000	0.000
61	A	62	THR	0	0.005	-0.010	10.492	-2.065	-2.065	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.020	0.024	11.881	-0.708	-0.708	0.000	0.000	0.000	0.000
63	A	64	MET	0	-0.023	-0.018	14.187	0.626	0.626	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.041	0.023	16.557	-0.308	-0.308	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.050	0.017	15.632	-1.266	-1.266	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.006	-0.004	14.320	-1.209	-1.209	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.014	-0.010	11.911	-1.833	-1.833	0.000	0.000	0.000	0.000
68	A	69	ILE	0	0.014	0.005	10.478	-2.230	-2.230	0.000	0.000	0.000	0.000
69	A	70	SER	0	-0.013	-0.031	10.506	-1.181	-1.181	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.039	0.006	6.121	-1.404	-1.404	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.025	0.007	5.748	-4.450	-4.450	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.035	0.021	6.668	-1.511	-1.511	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.021	-0.024	7.601	0.823	0.823	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.001	0.005	6.488	0.658	0.658	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.021	-0.023	6.275	2.865	2.865	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.836	-0.884	6.866	-19.620	-19.620	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.018	0.001	9.075	2.106	2.106	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.029	0.020	11.297	0.509	0.509	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.033	-0.030	14.963	1.124	1.124	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.024	-0.015	11.108	-0.957	-0.957	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.036	0.017	15.134	0.768	0.768	0.000	0.000	0.000	0.000
86	A	87	ARG	1	0.827	0.917	16.881	14.382	14.382	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.020	0.003	17.877	0.783	0.783	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.009	-0.004	19.954	-0.399	-0.399	0.000	0.000	0.000	0.000
89	A	90	SER	0	-0.038	-0.018	21.327	0.390	0.390	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.030	-0.003	23.932	-0.254	-0.254	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.062	0.054	26.621	0.268	0.268	0.000	0.000	0.000	0.000
92	A	93	ALA	0	0.014	0.005	29.799	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.016	-0.019	31.902	0.169	0.169	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.809	0.889	34.614	8.116	8.116	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.938	0.964	37.093	7.011	7.011	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.877	-0.918	38.598	-7.721	-7.721	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.043	0.036	33.090	0.022	0.022	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.856	0.915	36.390	7.674	7.674	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.065	0.028	34.576	-0.261	-0.261	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.908	0.949	33.766	8.328	8.328	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.878	-0.925	33.305	-8.594	-8.594	0.000	0.000	0.000	0.000
102	A	103	VAL	0	-0.001	0.000	27.745	-0.273	-0.273	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.019	-0.016	27.795	0.283	0.283	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	0.007	26.137	-0.467	-0.467	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.016	0.009	24.154	0.366	0.366	0.000	0.000	0.000	0.000
106	A	107	MET	0	0.020	0.020	25.198	-0.316	-0.316	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.036	-0.035	25.394	-0.193	-0.193	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.000	-0.022	23.142	0.025	0.025	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.023	0.004	25.641	0.075	0.075	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.047	-0.052	23.164	-0.395	-0.395	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.821	-0.902	25.787	-10.927	-10.927	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.026	0.002	20.825	-0.149	-0.149	0.000	0.000	0.000	0.000
113	A	114	GLN	0	-0.030	-0.023	23.201	0.400	0.400	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.003	-0.001	16.765	-0.041	-0.041	0.000	0.000	0.000	0.000
115	A	116	ASN	0	0.044	0.013	20.349	-0.574	-0.574	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.916	0.953	22.463	10.604	10.604	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.036	-0.012	20.397	0.298	0.298	0.000	0.000	0.000	0.000
118	A	119	ALA	0	-0.037	-0.009	19.900	0.037	0.037	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.006	-0.008	21.854	0.138	0.138	0.000	0.000	0.000	0.000
120	A	121	GLY	0	0.008	0.011	25.347	0.467	0.467	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.090	-0.046	27.840	0.252	0.252	0.000	0.000	0.000	0.000
122	A	123	VAL	0	-0.011	-0.012	28.010	0.309	0.309	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.848	-0.911	27.871	-10.133	-10.133	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.040	-0.026	22.050	0.118	0.118	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.022	0.013	25.472	-0.289	-0.289	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.024	-0.002	21.511	-0.105	-0.105	0.000	0.000	0.000	0.000
127	A	128	CYS	0	-0.048	-0.030	22.930	0.663	0.663	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.021	0.027	22.220	-0.576	-0.576	0.000	0.000	0.000	0.000
129	A	130	ASP	-1	-0.758	-0.890	21.659	-12.459	-12.459	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.015	-0.012	23.423	0.213	0.213	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.889	-0.931	25.208	-11.766	-11.766	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.013	0.013	19.606	0.152	0.152	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.013	-0.005	24.249	0.247	0.247	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.912	0.962	26.466	9.617	9.617	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.016	-0.003	25.818	0.622	0.622	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.036	0.020	25.474	0.188	0.188	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.018	-0.018	27.557	0.335	0.335	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.877	-0.958	30.989	-8.960	-8.960	0.000	0.000	0.000	0.000
139	A	140	ALA	0	0.001	0.004	29.180	0.243	0.243	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.030	-0.010	30.667	0.104	0.104	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.826	0.917	32.241	8.700	8.700	0.000	0.000	0.000	0.000
142	A	143	ASP	-1	-0.903	-0.942	34.761	-8.321	-8.321	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.799	0.899	31.652	9.774	9.774	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.018	-0.008	35.847	0.109	0.109	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.030	-0.009	31.845	0.137	0.137	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.034	-0.010	34.741	0.104	0.104	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.027	0.005	30.697	-0.252	-0.252	0.000	0.000	0.000	0.000
148	A	149	THR	0	-0.026	-0.004	32.306	0.216	0.216	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.036	0.008	30.089	-0.321	-0.321	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.017	0.001	30.207	0.359	0.359	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.015	0.007	28.662	-0.328	-0.328	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.027	0.010	24.566	0.202	0.202	0.000	0.000	0.000	0.000
153	A	154	PHE	0	0.005	-0.009	27.179	-0.038	-0.038	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.015	-0.013	20.487	-0.160	-0.160	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.014	0.024	23.730	0.110	0.110	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.806	-0.918	21.251	-14.211	-14.211	0.000	0.000	0.000	0.000
157	A	158	GLN	0	-0.122	-0.063	23.170	0.133	0.133	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.012	0.003	24.684	0.231	0.231	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.019	-0.007	26.515	0.238	0.238	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.020	-0.025	28.959	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.851	-0.924	31.337	-8.066	-8.066	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.911	-0.933	32.880	-8.495	-8.495	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.017	-0.007	33.868	-0.084	-0.084	0.000	0.000	0.000	0.000
164	A	165	GLN	0	-0.095	-0.057	29.618	0.065	0.065	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.008	-0.010	31.054	0.040	0.040	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.865	-0.926	33.883	-7.701	-7.701	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.902	0.954	36.862	8.038	8.038	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.007	-0.007	30.934	0.131	0.131	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.061	0.043	35.065	0.019	0.019	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.872	0.928	36.664	7.319	7.319	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.065	-0.037	35.947	0.208	0.208	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.016	-0.003	36.218	-0.109	-0.109	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.051	-0.002	30.449	-0.130	-0.130	0.000	0.000	0.000	0.000
174	A	175	LEU	0	0.024	0.010	30.791	0.180	0.180	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.063	0.010	29.806	0.199	0.199	0.000	0.000	0.000	0.000
176	A	177	VAL	0	-0.029	0.002	26.895	-0.183	-0.183	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.721	-0.827	21.213	-13.817	-13.817	0.000	0.000	0.000	0.000
178	A	179	MET	0	-0.004	0.012	20.523	0.220	0.220	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.796	-0.903	16.395	-15.766	-15.766	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.011	-0.034	17.453	-0.649	-0.649	0.000	0.000	0.000	0.000
181	A	182	THR	0	0.050	0.018	19.160	-0.099	-0.099	0.000	0.000	0.000	0.000
182	A	183	ALA	0	0.008	0.013	14.838	0.004	0.004	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.019	0.000	13.979	-0.590	-0.590	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.013	-0.023	15.651	-0.467	-0.467	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.020	-0.014	17.951	0.355	0.355	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.081	-0.036	11.831	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.030	0.019	14.679	-0.533	-0.533	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.027	0.023	15.735	0.153	0.153	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.885	0.950	14.188	18.749	18.749	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.044	-0.027	11.004	0.842	0.842	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.008	0.007	15.114	-0.389	-0.389	0.000	0.000	0.000	0.000
192	A	193	ARG	1	0.732	0.854	11.947	21.229	21.229	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.816	0.913	16.642	13.763	13.763	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.034	0.001	16.864	-0.836	-0.836	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.008	0.004	18.535	0.860	0.860	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.029	-0.030	19.358	-0.836	-0.836	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.009	0.011	21.293	0.680	0.680	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.034	-0.015	21.946	-0.464	-0.464	0.000	0.000	0.000	0.000
199	A	200	THR	0	0.046	0.015	25.012	0.269	0.269	0.000	0.000	0.000	0.000
200	A	201	VAL	0	0.024	0.016	27.628	-0.198	-0.198	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.110	-0.077	27.217	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.730	-0.864	29.279	-8.632	-8.632	0.000	0.000	0.000	0.000
203	A	204	HIS	0	-0.069	-0.023	32.352	-0.223	-0.223	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.014	0.012	31.303	0.115	0.115	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.014	0.000	34.473	0.186	0.186	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.008	-0.009	37.809	0.128	0.128	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.036	-0.011	38.878	0.220	0.220	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.995	-1.003	39.454	-7.072	-7.072	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.932	-0.960	36.973	-8.168	-8.168	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.045	-0.038	33.199	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.016	-0.045	35.891	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.031	-0.036	33.218	-0.253	-0.253	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.885	-0.934	33.049	-8.182	-8.182	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.798	-0.855	34.354	-8.363	-8.363	0.000	0.000	0.000	0.000
215	A	216	ARG	1	0.915	0.982	29.454	9.226	9.226	0.000	0.000	0.000	0.000
216	A	217	GLN	0	-0.042	-0.018	29.607	-0.211	-0.211	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.044	-0.040	30.199	-0.163	-0.163	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.008	-0.027	30.187	-0.235	-0.235	0.000	0.000	0.000	0.000
219	A	220	PHE	0	-0.018	-0.011	22.191	-0.319	-0.319	0.000	0.000	0.000	0.000
220	A	221	HIS	0	-0.021	0.006	26.301	-0.406	-0.406	0.000	0.000	0.000	0.000
221	A	222	ASP	-1	-0.888	-0.964	27.939	-9.539	-9.539	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.052	0.006	23.038	-0.158	-0.158	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.033	-0.009	21.420	-0.428	-0.428	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.792	-0.901	24.428	-10.538	-10.538	0.000	0.000	0.000	0.000
225	A	226	VAL	0	-0.031	-0.016	26.727	-0.038	-0.038	0.000	0.000	0.000	0.000
226	A	227	ALA	0	-0.006	-0.005	21.390	-0.114	-0.114	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.031	-0.018	21.294	-0.291	-0.291	0.000	0.000	0.000	0.000
228	A	229	HIS	0	-0.061	-0.011	23.767	0.102	0.102	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.007	0.002	23.357	0.337	0.337	0.000	0.000	0.000	0.000
230	A	231	VAL	-1	-0.869	-0.918	21.110	-12.422	-12.422	0.000	0.000	0.000	0.000

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