FMO DATABASE

FMODB ID: VZGZ1

Calculation Name: 1GDT-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1GDT

Chain ID: A

ChEMBL ID:

UniProt ID: P03012

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	183
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1588162.381497
FMO2-HF: Nuclear repulsion	1516011.025709
FMO2-HF: Total energy	-72151.355788
FMO2-MP2: Total energy	-72358.966498

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:1:MET)

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

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.
-101.41	-93.481	9.739	-6.724	-10.945	-0.077

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.870 / q_NPA : 0.950

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	3	LEU	0	0.057	0.044	3.200	-1.029	0.051	0.278	0.530	-1.888	-0.002
4	A	4	PHE	0	-0.030	-0.040	4.346	3.788	3.917	0.000	-0.017	-0.113	0.000
56	A	56	GLU	-1	-0.937	-0.959	3.414	-61.948	-60.703	0.007	-0.711	-0.542	-0.006
57	A	57	GLU	-1	-0.894	-0.952	5.173	-37.343	-37.280	-0.001	-0.008	-0.054	0.000
58	A	58	GLY	0	0.014	0.007	3.502	-10.918	-10.354	0.012	-0.172	-0.404	-0.001
59	A	59	ASP	-1	-0.843	-0.929	2.151	-95.861	-91.569	7.466	-5.903	-5.855	-0.062
60	A	60	VAL	0	0.015	0.006	2.401	7.238	7.759	1.977	-0.446	-2.052	-0.006
61	A	61	ILE	0	-0.043	-0.014	4.111	1.358	1.393	0.000	0.003	-0.037	0.000
5	A	5	GLY	0	0.046	0.022	7.619	0.357	0.357	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.088	-0.067	10.398	0.403	0.403	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.000	13.806	0.488	0.488	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.857	0.944	17.320	14.201	14.201	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.046	-0.032	20.568	0.238	0.238	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.046	0.025	23.349	0.124	0.124	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.004	-0.002	26.703	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.031	0.012	28.248	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.031	-0.002	26.192	-0.223	-0.223	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.092	0.045	26.353	-0.441	-0.441	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.008	-0.009	25.688	0.063	0.063	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.049	-0.017	21.418	-0.329	-0.329	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.861	-0.937	21.333	-12.573	-12.573	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.014	0.009	21.625	-0.341	-0.341	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.032	-0.021	18.647	-0.493	-0.493	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.025	0.010	17.084	-0.755	-0.755	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.795	0.891	16.882	12.465	12.465	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.052	0.019	17.562	-0.323	-0.323	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.008	-0.002	12.077	-0.500	-0.500	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.924	0.959	12.613	14.025	14.025	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.847	-0.900	14.252	-13.960	-13.960	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.033	-0.005	11.616	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.026	0.022	10.527	-1.010	-1.010	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.040	-0.009	8.505	-1.487	-1.487	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.954	0.966	9.441	23.156	23.156	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.042	-0.005	11.477	-0.304	-0.304	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.006	0.000	13.315	-0.114	-0.114	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.856	0.943	6.745	35.941	35.941	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.015	0.021	10.840	-0.991	-0.991	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.024	0.001	11.587	0.649	0.649	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.017	-0.027	15.418	0.541	0.541	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.742	-0.836	18.636	-14.689	-14.689	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.916	0.960	21.570	11.629	11.629	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.011	-0.011	24.998	-0.127	-0.127	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.007	-0.023	26.090	0.329	0.329	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.013	0.018	28.294	0.371	0.371	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.018	-0.015	30.242	0.078	0.078	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.036	-0.033	29.446	0.278	0.278	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.032	-0.021	26.737	-0.276	-0.276	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.784	-0.855	25.577	-11.813	-11.813	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.833	0.916	20.876	13.322	13.322	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.036	1.011	20.568	12.343	12.343	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.018	-0.010	18.704	-0.521	-0.521	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.011	-0.009	15.091	-1.120	-1.120	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.819	-0.899	15.751	-16.320	-16.320	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.042	-0.019	15.677	-0.628	-0.628	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.062	-0.022	9.828	-1.296	-1.296	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.761	0.811	11.217	15.016	15.016	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.001	0.021	12.363	-0.324	-0.324	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.873	0.945	9.102	26.234	26.234	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.069	-0.033	6.707	-3.919	-3.919	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.014	0.003	6.401	1.560	1.560	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.014	-0.004	9.327	0.690	0.690	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.824	0.913	13.097	14.244	14.244	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.923	0.947	15.982	12.115	12.115	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.069	0.029	17.932	-0.238	-0.238	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.851	-0.905	19.144	-12.401	-12.401	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.829	0.922	17.777	12.698	12.698	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.056	0.034	14.543	-0.416	-0.416	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.056	0.027	17.626	-0.131	-0.131	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.806	0.886	20.720	12.087	12.087	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.804	-0.897	24.478	-10.306	-10.306	0.000	0.000	0.000	0.000
73	A	73	THR	0	0.014	-0.007	23.949	-0.475	-0.475	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.019	0.000	23.626	-0.476	-0.476	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.872	-0.920	22.351	-13.468	-13.468	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.007	-0.001	19.452	-0.734	-0.734	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.010	0.009	18.985	-0.717	-0.717	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.003	-0.019	19.873	-0.562	-0.562	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.025	0.021	16.136	-0.586	-0.586	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.005	-0.006	14.559	-1.090	-1.090	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.923	0.965	14.921	13.372	13.372	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.822	-0.852	14.998	-18.237	-18.237	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.016	-0.021	10.902	-0.762	-0.762	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.768	-0.891	11.253	-22.664	-22.664	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.068	-0.029	12.533	-0.692	-0.692	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.047	-0.016	9.135	1.089	1.089	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.058	0.028	9.082	-3.015	-3.015	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.092	-0.035	6.711	-4.428	-4.428	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.017	0.011	5.614	3.835	3.835	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.015	-0.019	7.189	-1.392	-1.392	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.931	0.968	8.660	20.760	20.760	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.005	-0.009	10.301	0.101	0.101	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.044	-0.031	10.554	0.283	0.283	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.847	-0.932	14.053	-13.502	-13.502	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.818	-0.915	16.803	-13.048	-13.048	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.043	-0.008	15.074	0.285	0.285	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.001	-0.009	14.509	-0.783	-0.783	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.012	-0.020	9.912	-1.197	-1.197	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.034	-0.027	11.370	0.629	0.629	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.892	-0.959	8.838	-26.069	-26.069	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.095	0.052	10.369	1.747	1.747	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.836	-0.911	12.365	-16.787	-16.787	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.065	-0.011	12.516	1.168	1.168	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.055	0.021	14.336	0.950	0.950	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.839	0.911	15.421	19.242	19.242	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.017	0.030	18.544	1.063	1.063	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.003	0.001	16.422	0.775	0.775	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.003	-0.009	18.166	0.742	0.742	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.012	-0.009	20.805	0.781	0.781	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.005	-0.006	22.742	0.631	0.631	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.020	-0.010	20.134	0.540	0.540	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.002	-0.013	24.305	0.446	0.446	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.024	-0.003	26.592	0.447	0.447	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.000	-0.007	27.540	0.450	0.450	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.020	0.015	28.086	0.371	0.371	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.019	0.007	29.970	0.412	0.412	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.024	0.016	32.174	0.337	0.337	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.880	-0.949	33.118	-8.167	-8.167	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.898	0.941	33.738	8.959	8.959	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.021	0.024	36.243	0.126	0.126	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.917	0.962	33.598	8.774	8.774	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.021	-0.011	37.245	0.246	0.246	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.004	0.005	40.487	0.192	0.192	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.943	-0.972	42.108	-6.874	-6.874	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.927	0.961	40.778	7.421	7.421	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.069	-0.046	44.248	0.155	0.155	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.020	-0.014	46.520	0.159	0.159	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.842	-0.909	48.221	-5.756	-5.756	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.034	0.017	50.984	0.103	0.103	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.854	0.933	46.955	6.516	6.516	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.026	0.000	51.008	0.038	0.038	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.827	-0.881	53.553	-5.340	-5.340	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.011	-0.010	54.916	0.115	0.115	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.049	-0.029	53.793	0.077	0.077	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.009	-0.001	56.541	0.078	0.078	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.818	0.885	59.272	5.312	5.312	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.019	0.035	60.187	0.091	0.091	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.051	-0.023	56.962	0.040	0.040	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.015	-0.010	57.860	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.016	0.010	51.601	-0.112	-0.112	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.004	0.002	51.570	0.015	0.015	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.907	0.949	51.564	6.133	6.133	0.000	0.000	0.000	0.000
143	A	143	LYS	1	1.039	1.014	53.445	5.625	5.625	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.913	0.950	56.858	5.095	5.095	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.951	0.966	55.739	5.526	5.526	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.050	-0.015	58.886	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.814	-0.898	61.885	-4.698	-4.698	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.840	0.873	60.511	5.138	5.138	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.828	-0.893	66.670	-4.548	-4.548	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.012	0.005	68.409	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.051	-0.039	64.814	0.014	0.014	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.013	0.005	68.271	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.024	0.019	70.713	0.085	0.085	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.024	-0.017	69.102	0.019	0.019	0.000	0.000	0.000	0.000
155	A	155	TRP	0	0.000	-0.008	69.263	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.003	0.007	72.038	0.045	0.045	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.065	-0.020	75.399	0.075	0.075	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.026	0.019	75.452	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.053	-0.020	72.127	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.071	0.027	69.943	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.077	0.018	64.768	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.016	-0.022	64.085	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.030	0.032	65.141	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.048	0.029	66.059	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.061	-0.054	61.399	-0.033	-0.033	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.901	0.964	62.688	4.706	4.706	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.021	-0.022	64.032	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.021	0.000	64.505	0.046	0.046	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.029	0.001	59.866	-0.048	-0.048	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.022	0.001	59.305	-0.115	-0.115	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.027	0.006	55.976	0.013	0.013	0.000	0.000	0.000	0.000
172	A	172	ARG	1	1.008	0.989	57.981	5.329	5.329	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.010	0.008	55.447	0.088	0.088	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.033	-0.026	57.244	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.027	0.032	59.628	0.047	0.047	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.060	0.020	61.636	0.030	0.030	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.905	0.981	56.998	5.592	5.592	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.044	-0.038	61.642	0.019	0.019	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.006	0.021	63.947	0.043	0.043	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.014	-0.009	63.680	0.054	0.054	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.855	-0.907	60.960	-5.302	-5.302	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.056	-0.041	64.918	0.018	0.018	0.000	0.000	0.000	0.000
183	A	183	ASN	-1	-0.938	-0.940	68.301	-4.511	-4.511	0.000	0.000	0.000	0.000

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