FMO DATABASE

FMODB ID: 6GYYZ

Calculation Name: 1UEB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UEB

Chain ID: A

ChEMBL ID:

UniProt ID: Q76G20

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptHSide
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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1706312.41068
FMO2-HF: Nuclear repulsion	1634954.270077
FMO2-HF: Total energy	-71358.140603
FMO2-MP2: Total energy	-71564.837668

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.
-22.068	-19.991	19.303	-6.773	-14.605	-0.076

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 : -0.046 / q_NPA : -0.009

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	SER	0	-0.027	-0.020	3.801	-0.475	2.500	-0.022	-1.587	-1.365	0.009
4	A	4	VAL	0	0.041	0.023	6.248	-0.094	-0.094	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.024	-0.023	8.218	0.137	0.137	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.860	-0.932	8.036	-1.963	-1.963	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.030	0.015	8.231	-0.045	-0.045	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.847	0.905	10.804	1.063	1.063	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.022	0.009	13.568	-0.048	-0.048	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.032	0.023	15.124	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.042	-0.040	8.542	-0.085	-0.085	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.909	0.959	10.112	0.706	0.706	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.003	-0.004	6.224	-0.433	-0.433	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.868	0.932	7.037	-2.431	-2.431	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.083	-0.042	6.776	0.333	0.333	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.842	-0.912	8.682	0.481	0.481	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.012	-0.007	10.240	-0.104	-0.104	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.003	0.015	11.891	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.045	0.025	11.425	0.119	0.119	0.000	0.000	0.000	0.000
20	A	20	TRP	0	-0.050	-0.044	11.080	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.759	-0.867	11.928	-0.466	-0.466	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.071	-0.015	12.147	0.068	0.068	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.003	-0.012	14.028	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.860	-0.915	17.061	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.039	-0.037	12.947	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	GLN	0	0.020	0.018	16.404	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.031	0.034	15.445	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.003	-0.011	17.115	0.038	0.038	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.912	0.937	18.831	0.175	0.175	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.038	0.039	21.119	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.013	0.005	24.514	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.970	0.965	24.574	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.012	0.015	22.736	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.024	0.013	18.366	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.010	-0.015	16.195	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.904	0.959	14.896	0.093	0.093	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.017	0.010	11.934	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.011	0.003	13.938	0.046	0.046	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.006	-0.009	12.894	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.869	0.924	15.047	0.200	0.200	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.013	-0.009	10.576	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.896	0.945	15.743	0.299	0.299	0.000	0.000	0.000	0.000
43	A	43	ASN	0	0.010	0.001	15.952	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.022	0.010	13.584	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.797	-0.862	17.103	0.233	0.233	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.037	-0.029	19.457	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.025	0.006	21.609	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.038	-0.006	19.305	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	49	THR	0	0.008	-0.009	18.547	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.015	-0.001	14.120	0.029	0.029	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.882	-0.929	16.202	-0.151	-0.151	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.860	0.926	9.000	-0.255	-0.255	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.004	-0.011	14.136	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	PHE	0	0.001	0.008	8.229	0.035	0.035	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.066	-0.062	11.312	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.007	-0.020	10.536	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.039	-0.016	9.997	-0.116	-0.116	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.821	-0.890	6.827	0.083	0.083	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.914	0.952	2.398	-0.430	0.436	1.415	-0.559	-1.722	0.003
60	A	60	LEU	0	0.003	0.001	2.923	-1.440	-0.158	0.869	-0.446	-1.705	-0.004
61	A	61	GLU	-1	-0.751	-0.869	2.422	0.435	2.176	8.288	-4.491	-5.538	-0.027
62	A	62	ASP	-1	-0.902	-0.943	1.900	-17.622	-22.634	8.754	0.323	-4.065	-0.057
63	A	63	ILE	0	-0.005	0.000	4.576	0.416	0.641	-0.001	-0.013	-0.210	0.000
64	A	64	TYR	0	-0.072	-0.052	7.178	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.033	-0.031	9.717	0.214	0.214	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.834	-0.873	13.250	-0.383	-0.383	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.019	-0.018	16.263	0.038	0.038	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.779	0.879	18.935	0.115	0.115	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.916	-0.963	22.661	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.023	-0.005	24.199	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.023	-0.023	27.988	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.034	-0.023	31.743	0.010	0.010	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.019	-0.015	33.286	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.039	-0.020	35.401	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.035	-0.003	35.494	0.003	0.003	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.870	-0.947	35.048	0.046	0.046	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.008	0.003	35.453	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.937	-0.980	33.576	0.053	0.053	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.985	-0.991	29.979	0.092	0.092	0.000	0.000	0.000	0.000
80	A	80	MET	0	-0.073	-0.033	31.112	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.017	0.024	30.577	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.000	-0.013	28.398	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	MET	0	0.000	0.012	29.907	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.781	-0.882	24.043	-0.111	-0.111	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.044	-0.033	27.479	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.969	-0.967	24.358	-0.166	-0.166	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.092	-0.098	23.083	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.072	-0.032	26.524	0.017	0.017	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.847	-0.877	23.325	-0.025	-0.025	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.012	-0.015	27.614	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	91	PHE	0	0.000	-0.010	22.929	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.012	0.024	27.548	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.009	-0.012	25.499	0.013	0.013	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.063	0.034	26.043	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ARG	1	1.029	1.000	28.334	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.050	-0.015	27.790	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.760	0.852	20.258	-0.150	-0.150	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.017	-0.006	25.515	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.037	-0.021	26.388	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.069	0.024	29.152	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.014	0.005	32.041	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.969	-0.980	33.488	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.005	0.007	35.835	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.029	-0.002	30.030	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.855	0.885	36.136	0.037	0.037	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.895	-0.961	37.318	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.008	-0.007	36.793	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.048	0.028	34.433	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.003	0.006	29.947	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.064	-0.028	28.444	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.012	0.010	23.834	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.020	0.009	22.912	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.907	-0.946	17.824	-0.209	-0.209	0.000	0.000	0.000	0.000
114	A	114	MET	0	-0.020	-0.011	17.536	0.059	0.059	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.052	-0.062	10.237	-0.045	-0.045	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.891	-0.938	12.338	0.694	0.694	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.007	-0.004	14.819	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.010	0.014	17.946	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.052	0.024	18.802	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.063	-0.023	15.827	0.035	0.035	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.855	0.926	20.042	0.013	0.013	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.031	0.033	22.392	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.028	-0.019	24.183	0.015	0.015	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.027	0.034	26.781	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.019	0.005	29.680	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.010	-0.011	30.869	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.001	0.017	32.495	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.003	0.016	34.946	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.843	-0.935	37.550	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.009	0.009	39.430	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.856	0.917	43.032	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.017	0.021	46.646	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.046	-0.033	48.404	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.925	-0.960	50.807	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.020	-0.002	51.662	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.018	0.006	53.881	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.003	-0.003	57.063	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.005	59.115	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.039	-0.034	58.551	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.898	0.958	59.417	0.008	0.008	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.065	0.026	56.334	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.845	-0.923	53.134	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.028	-0.012	54.763	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.035	-0.026	57.414	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.017	-0.022	58.999	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.008	0.033	55.087	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.023	0.003	53.920	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.074	-0.042	50.402	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.814	0.908	51.855	0.019	0.019	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.033	0.035	49.665	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.024	-0.009	48.556	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.031	0.024	47.405	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.006	-0.015	42.374	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.812	-0.905	43.389	-0.025	-0.025	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.015	-0.015	39.661	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.026	-0.005	42.227	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.006	0.019	40.785	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.018	-0.013	42.864	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.015	0.014	42.034	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.027	-0.020	45.063	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.001	-0.004	46.685	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.005	0.000	48.695	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.012	0.002	51.864	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	PHE	0	-0.052	-0.032	51.423	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.016	0.010	50.020	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.812	-0.896	53.257	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	167	PRO	0	0.002	-0.006	53.168	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.020	-0.007	52.118	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.891	-0.947	50.278	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.018	-0.010	45.014	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.018	-0.009	44.257	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.856	0.924	41.147	0.060	0.060	0.000	0.000	0.000	0.000
173	A	173	VAL	0	0.004	-0.007	38.570	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.802	-0.900	34.795	-0.069	-0.069	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.024	-0.042	32.612	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.835	0.920	26.714	0.098	0.098	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.077	-0.070	32.532	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.017	0.017	35.679	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.896	-0.923	37.840	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.019	0.006	40.501	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.004	-0.012	39.400	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.017	-0.014	42.737	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.905	0.974	45.350	0.038	0.038	0.000	0.000	0.000	0.000
184	A	184	ALA	0	-0.032	-0.006	44.905	-0.005	-0.005	0.000	0.000	0.000	0.000

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