FMO DATABASE

FMODB ID: K9G83

Calculation Name: 1GDT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GDT

Chain ID: A

ChEMBL ID:

UniProt ID: P03012

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1589495.802484
FMO2-HF: Nuclear repulsion	1517343.954773
FMO2-HF: Total energy	-72151.847712
FMO2-MP2: Total energy	-72359.550847

3D Structure

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.
-16.846	-8.96	6.279	-4.584	-9.582	-0.037

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 : 0 / q_Mulliken : 0.045 / q_NPA : 0.049

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	0.025	0.025	2.846	-5.076	-2.319	0.912	-0.972	-2.696	-0.001
4	A	4	PHE	0	-0.051	-0.045	3.729	0.483	0.639	0.008	0.016	-0.181	0.000
5	A	5	GLY	0	0.037	0.013	7.008	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.096	-0.079	9.913	0.041	0.041	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.029	0.006	13.363	0.022	0.022	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.848	0.938	16.952	0.305	0.305	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.044	-0.025	20.112	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.044	0.026	22.912	0.002	0.002	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.001	0.001	26.308	0.004	0.004	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.038	0.013	27.705	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.035	-0.002	25.693	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.065	0.029	25.908	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.025	0.001	25.146	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.052	-0.015	20.686	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.857	-0.936	20.952	-0.089	-0.089	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.014	0.014	21.317	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.020	-0.008	18.422	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.037	0.011	16.719	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.770	0.871	16.602	0.013	0.013	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.056	0.024	17.472	0.018	0.018	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.021	-0.009	11.934	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.927	0.963	12.384	0.007	0.007	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.834	-0.891	13.974	0.055	0.055	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.045	-0.011	11.569	0.023	0.023	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.034	0.024	10.226	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.038	-0.006	8.190	0.131	0.131	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.970	0.975	9.103	-0.374	-0.374	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.035	-0.011	11.141	-0.083	-0.083	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.025	-0.004	12.691	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.898	0.958	6.863	0.316	0.316	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.016	0.026	10.251	-0.108	-0.108	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.017	0.003	11.395	0.033	0.033	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.006	-0.022	14.988	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.771	-0.845	18.206	-0.256	-0.256	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.927	0.967	21.204	0.120	0.120	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.002	-0.006	24.522	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.006	-0.031	25.709	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.003	0.025	28.033	0.010	0.010	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.031	-0.027	29.982	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.040	-0.031	29.171	0.008	0.008	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.018	-0.012	26.318	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.791	-0.846	25.315	-0.173	-0.173	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.798	0.877	20.348	0.242	0.242	0.000	0.000	0.000	0.000
46	A	46	LYS	1	1.015	0.999	20.096	0.132	0.132	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.019	-0.011	18.465	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.020	-0.005	14.699	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.780	-0.867	15.424	-0.351	-0.351	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.031	-0.010	16.295	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.050	-0.015	9.464	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.764	0.817	11.644	0.288	0.288	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.011	0.013	12.730	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.886	0.953	9.520	0.434	0.434	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.051	-0.019	7.114	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.803	-0.880	4.843	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.910	-0.955	5.758	-0.820	-0.820	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.022	0.011	3.204	0.268	0.783	0.039	-0.130	-0.425	0.000
59	A	59	ASP	-1	-0.808	-0.914	2.342	-13.374	-8.755	2.887	-3.380	-4.125	-0.031
60	A	60	VAL	0	0.005	-0.004	2.291	1.123	0.915	2.434	-0.123	-2.104	-0.005
61	A	61	ILE	0	-0.050	-0.016	4.259	0.594	0.641	-0.001	0.005	-0.051	0.000
62	A	62	LEU	0	0.008	-0.001	6.186	0.122	0.122	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.010	-0.007	9.153	0.081	0.081	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.772	0.874	12.926	0.185	0.185	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.909	0.941	15.914	0.191	0.191	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.070	0.032	17.725	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.819	-0.893	18.996	-0.212	-0.212	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.791	0.891	17.587	0.199	0.199	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.057	0.039	14.502	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.023	0.012	17.379	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.755	0.835	20.691	0.224	0.224	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.782	-0.893	24.363	-0.165	-0.165	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.014	-0.016	23.830	-0.021	-0.021	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.022	0.010	23.560	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.809	-0.877	22.579	-0.265	-0.265	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.012	0.001	19.342	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.017	0.006	18.870	-0.038	-0.038	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.018	-0.029	19.787	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.016	0.017	15.763	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.006	-0.007	14.590	-0.057	-0.057	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.917	0.960	14.854	0.241	0.241	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.828	-0.855	15.319	-0.416	-0.416	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.003	-0.019	10.760	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.748	-0.880	11.158	-0.854	-0.854	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.073	-0.029	12.523	0.002	0.002	0.000	0.000	0.000	0.000
86	A	86	GLN	0	-0.061	-0.026	9.735	0.128	0.128	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.055	0.027	9.224	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.076	-0.020	6.566	-0.395	-0.395	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.008	0.006	5.660	0.377	0.377	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.003	-0.008	7.412	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.861	0.911	8.793	0.519	0.519	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.001	-0.005	10.403	0.032	0.032	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.024	-0.023	10.726	0.042	0.042	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.806	-0.896	14.215	-0.143	-0.143	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.801	-0.906	17.069	-0.243	-0.243	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.025	0.002	15.613	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	ILE	0	0.028	0.011	14.977	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.005	-0.017	9.887	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.063	-0.045	11.128	0.033	0.033	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.863	-0.937	9.126	-0.971	-0.971	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.096	0.050	10.301	0.173	0.173	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.835	-0.897	12.323	-0.336	-0.336	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.056	-0.014	12.638	0.054	0.054	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.042	0.018	14.136	0.045	0.045	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.835	0.903	15.244	0.481	0.481	0.000	0.000	0.000	0.000
106	A	106	MET	0	0.015	0.030	18.376	0.046	0.046	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.003	0.000	16.328	0.035	0.035	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.002	-0.008	18.213	0.035	0.035	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.014	-0.011	20.792	0.035	0.035	0.000	0.000	0.000	0.000
110	A	110	ILE	0	-0.005	-0.007	22.604	0.024	0.024	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.017	-0.009	20.220	0.021	0.021	0.000	0.000	0.000	0.000
112	A	112	SER	0	0.007	-0.009	24.298	0.018	0.018	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.029	-0.007	26.640	0.016	0.016	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.002	-0.005	27.305	0.015	0.015	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.015	0.014	28.105	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	GLN	0	0.022	0.006	30.008	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.006	0.011	32.169	0.010	0.010	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.855	-0.920	33.022	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.911	0.943	33.411	0.123	0.123	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.008	-0.007	36.182	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.888	0.934	33.080	0.116	0.116	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.044	-0.005	37.099	0.006	0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.004	0.010	40.457	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.864	-0.928	42.208	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.896	0.937	40.134	0.082	0.082	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.066	-0.044	44.219	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.019	-0.012	46.534	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.849	-0.911	48.212	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.012	0.004	50.840	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.865	0.935	47.295	0.063	0.063	0.000	0.000	0.000	0.000
131	A	131	GLN	0	0.033	0.005	51.101	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.795	-0.863	53.643	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.043	0.005	54.931	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	MET	0	-0.058	-0.032	54.494	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.015	-0.003	56.577	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.763	0.872	59.303	0.042	0.042	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.037	0.033	60.099	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.057	-0.027	56.727	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.003	-0.007	57.772	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.001	0.004	51.511	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.012	-0.001	52.484	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.905	0.955	50.706	0.054	0.054	0.000	0.000	0.000	0.000
143	A	143	LYS	1	1.019	1.003	53.321	0.046	0.046	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.876	0.926	56.632	0.040	0.040	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.965	0.973	55.676	0.042	0.042	0.000	0.000	0.000	0.000
146	A	146	ILE	0	-0.052	-0.017	58.406	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.799	-0.894	61.745	-0.031	-0.031	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.838	0.877	60.484	0.038	0.038	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.826	-0.895	66.471	-0.030	-0.030	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.018	0.013	68.384	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.053	-0.040	64.677	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.005	-0.001	68.142	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.041	0.020	70.581	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.038	-0.021	68.915	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	TRP	0	-0.005	-0.010	69.066	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.012	-0.001	71.932	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.048	-0.013	75.301	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.031	0.023	75.280	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.061	-0.022	71.664	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.082	0.030	70.043	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.065	0.009	64.618	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.005	-0.010	64.239	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.083	0.074	65.306	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.033	0.025	65.687	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.039	-0.045	61.346	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.878	0.943	62.514	0.028	0.028	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.032	-0.034	63.945	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	MET	0	-0.019	0.000	64.163	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.041	-0.001	59.752	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.025	-0.003	58.993	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.025	0.001	55.689	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.984	0.971	57.694	0.036	0.036	0.000	0.000	0.000	0.000
173	A	173	SER	0	0.013	0.010	55.384	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.004	-0.008	56.708	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.037	0.039	59.249	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	TYR	0	0.071	0.031	61.589	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.888	0.963	56.429	0.045	0.045	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.035	-0.028	61.419	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.013	0.023	63.647	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.006	-0.023	63.583	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.810	-0.864	60.810	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.002	-0.013	64.619	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.040	0.001	68.168	0.002	0.002	0.000	0.000	0.000	0.000

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