FMO DATABASE

FMODB ID: LNMG9

Calculation Name: 2DG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RK42

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1828766.477391
FMO2-HF: Nuclear repulsion	1758309.708833
FMO2-HF: Total energy	-70456.768558
FMO2-MP2: Total energy	-70664.916859

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.
-22.727	-18.546	24.585	-9.669	-19.095	-0.025

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 : -0.006 / q_NPA : 0.003

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	ARG	1	0.925	0.969	3.371	0.624	2.858	-0.012	-1.019	-1.203	-0.001
4	A	4	TRP	0	-0.011	-0.013	2.442	-5.786	-2.360	4.985	-3.086	-5.325	-0.027
5	A	5	ASP	-1	-0.777	-0.869	4.404	0.489	0.771	-0.001	-0.016	-0.264	0.000
6	A	6	PRO	0	0.007	0.006	6.092	0.394	0.394	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.023	0.021	8.416	0.264	0.264	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.033	-0.010	4.962	0.222	0.222	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.873	-0.947	6.858	1.599	1.599	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.064	0.026	8.379	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.763	0.850	7.416	-0.710	-0.710	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.016	0.001	6.776	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.817	0.908	11.020	-0.852	-0.852	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.838	0.914	13.772	-0.412	-0.412	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.037	0.020	13.585	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.004	-0.009	15.060	-0.052	-0.052	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.020	0.008	16.715	-0.062	-0.062	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.871	-0.912	18.372	0.379	0.379	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.035	0.016	17.114	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.057	-0.055	17.942	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.025	-0.025	22.337	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.867	-0.898	22.082	0.301	0.301	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.003	-0.004	22.391	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.032	0.034	24.901	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.031	-0.054	20.479	0.035	0.035	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.886	-0.942	22.040	0.288	0.288	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.099	-0.048	22.845	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.040	0.039	17.916	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.077	-0.065	15.593	0.011	0.011	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.029	-0.004	11.318	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.027	-0.006	11.233	0.177	0.177	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.783	-0.853	12.304	0.536	0.536	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.021	0.017	12.283	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.027	-0.026	8.361	0.101	0.101	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.933	-0.973	10.184	0.618	0.618	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.751	0.847	12.068	-0.463	-0.463	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.004	0.011	10.056	-0.075	-0.075	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.000	0.010	10.167	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.093	-0.046	4.789	0.293	0.475	0.001	-0.029	-0.154	0.000
40	A	40	THR	0	0.042	0.008	3.891	-1.048	-0.905	-0.001	-0.041	-0.102	0.000
41	A	41	ARG	1	1.028	0.987	6.032	0.033	0.033	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.929	0.961	3.741	0.792	1.036	0.002	-0.030	-0.215	0.000
43	A	43	SER	0	0.015	-0.020	2.330	-4.333	-5.759	9.465	-3.994	-4.044	-0.011
44	A	44	TYR	0	0.039	0.010	3.349	3.134	1.057	-0.030	2.609	-0.502	-0.004
45	A	45	PHE	0	0.004	0.000	6.471	0.052	0.052	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.803	0.912	2.100	-18.479	-19.240	9.301	-3.035	-5.504	0.031
47	A	47	TYR	0	-0.033	-0.021	2.636	-0.938	0.996	0.875	-1.028	-1.782	-0.013
48	A	48	PHE	0	0.060	0.027	7.496	-0.333	-0.333	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.008	0.008	10.422	0.015	0.015	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.763	-0.876	12.403	0.481	0.481	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.822	0.906	14.304	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.872	0.943	16.323	-0.424	-0.424	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.755	-0.887	14.271	0.620	0.620	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.023	0.021	12.666	0.027	0.027	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.020	0.008	14.288	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.064	-0.020	16.667	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.063	0.030	13.903	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.005	0.014	13.478	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.092	-0.062	14.920	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.760	-0.878	18.449	0.451	0.451	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.017	0.022	20.621	0.005	0.005	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.050	0.017	16.588	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.075	0.037	21.157	-0.027	-0.027	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.008	-0.017	21.232	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.062	-0.025	21.208	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.072	0.038	23.265	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.027	0.014	26.573	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.895	0.942	20.893	-0.233	-0.233	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.031	0.023	26.900	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.020	0.002	28.528	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.084	-0.038	29.567	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.037	-0.010	29.787	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.003	0.019	31.851	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.854	-0.929	34.530	0.060	0.060	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.053	-0.039	38.131	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.009	0.009	40.368	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.024	-0.003	39.247	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.009	41.370	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.040	0.010	39.129	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.002	-0.008	37.749	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.021	0.012	37.211	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.053	0.034	35.813	0.006	0.006	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.017	-0.012	32.750	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.007	0.006	32.203	0.013	0.013	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.850	-0.909	32.197	0.119	0.119	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.053	-0.023	29.667	0.010	0.010	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.060	-0.040	27.914	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.013	-0.009	27.331	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.061	-0.029	26.431	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.062	-0.037	22.369	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.022	-0.002	22.738	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.003	0.008	24.363	0.006	0.006	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.026	-0.028	19.324	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.028	0.000	20.913	0.004	0.004	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.002	0.000	22.556	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.000	0.021	24.005	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.072	-0.056	22.821	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.048	0.029	23.959	0.023	0.023	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.806	-0.885	20.646	0.298	0.298	0.000	0.000	0.000	0.000
100	A	100	GLY	0	-0.001	0.013	20.977	0.025	0.025	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.000	-0.008	22.051	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.067	0.024	24.072	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.020	-0.016	22.328	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.805	0.887	20.351	-0.382	-0.382	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.774	0.862	23.042	-0.246	-0.246	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.032	0.018	26.646	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.003	-0.011	22.312	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.026	-0.016	22.136	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.803	-0.869	25.710	0.199	0.199	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.018	0.006	28.129	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.017	0.012	25.779	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.013	0.012	28.134	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.741	-0.845	23.327	0.343	0.343	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.010	0.009	21.667	0.018	0.018	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.029	-0.014	25.107	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.959	-0.988	28.173	0.196	0.196	0.000	0.000	0.000	0.000
117	A	117	ARG	0	-0.022	-0.002	18.870	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.708	-0.841	24.783	0.301	0.301	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.872	0.946	25.779	-0.200	-0.200	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.022	-0.019	25.852	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.739	0.848	18.262	-0.516	-0.516	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.032	-0.026	25.256	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.002	0.005	28.341	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.004	-0.003	25.860	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.025	-0.012	24.880	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.020	0.000	27.948	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.863	0.903	30.381	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.014	0.008	27.574	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.010	-0.005	29.572	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.055	0.042	31.966	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.806	-0.895	31.435	0.126	0.126	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.086	-0.026	31.227	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.039	0.013	33.264	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.047	0.043	36.795	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.804	0.879	29.521	-0.129	-0.129	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.819	0.892	34.094	-0.088	-0.088	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.056	-0.020	38.519	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.005	0.019	40.269	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.818	-0.886	41.547	0.075	0.075	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.025	-0.012	40.752	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.869	-0.922	41.015	0.081	0.081	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.038	-0.055	42.735	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.040	-0.021	38.043	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.972	-0.986	37.979	0.115	0.115	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.007	0.004	38.643	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.014	-0.011	37.708	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.006	0.014	34.363	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.030	0.039	34.972	0.019	0.019	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.005	0.005	36.558	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.022	0.003	34.581	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.030	-0.030	30.942	0.011	0.011	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.010	-0.004	32.942	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.006	0.002	35.470	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.060	0.016	27.396	0.002	0.002	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.016	0.006	30.556	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.041	-0.035	31.611	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.035	-0.007	33.113	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.003	0.002	24.410	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.837	0.894	30.194	-0.181	-0.181	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.908	0.955	31.811	-0.120	-0.120	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.008	-0.005	25.479	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.047	-0.018	26.844	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.919	-0.973	30.418	0.156	0.156	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.060	-0.021	33.899	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.917	-0.966	31.478	0.128	0.128	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.008	0.008	31.161	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.105	-0.042	31.965	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.026	-0.014	34.771	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.789	-0.859	33.012	0.120	0.120	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.047	0.002	30.396	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.026	0.023	32.529	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.035	-0.014	35.291	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.128	-0.039	34.352	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.038	0.003	33.551	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.858	-0.922	36.508	0.095	0.095	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.048	-0.039	39.955	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.039	-0.007	37.114	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.036	-0.023	38.973	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.815	-0.892	41.474	0.076	0.076	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.910	0.959	43.182	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.006	-0.005	39.650	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.884	0.925	44.107	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.010	0.018	46.878	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.033	-0.020	46.257	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.033	-0.017	45.902	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.066	-0.036	49.393	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.085	-0.029	52.205	-0.004	-0.004	0.000	0.000	0.000	0.000

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