FMO DATABASE

FMODB ID: 6NQ5Z

Calculation Name: 3E57-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3E57

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9X1A2

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044227.646215
FMO2-HF: Nuclear repulsion	1972067.641853
FMO2-HF: Total energy	-72160.004363
FMO2-MP2: Total energy	-72374.1737

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:4:GLU)

Summations of interaction energy for fragment #1(A:4:GLU)

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.
94.922	92.011	37.447	-16.948	-17.585	0.185

Interaction energy analysis for fragmet #1(A:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.772 / q_NPA : -0.863

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	6	ILE	0	-0.012	-0.006	2.270	0.308	3.444	2.192	-2.114	-3.214	0.008
4	A	7	LEU	0	-0.025	-0.006	4.482	-5.566	-5.453	-0.001	-0.025	-0.087	0.000
5	A	8	VAL	0	-0.031	-0.016	8.120	1.225	1.225	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.038	0.025	10.838	-1.395	-1.395	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.808	0.881	14.644	-13.609	-13.609	0.000	0.000	0.000	0.000
8	A	11	THR	0	-0.003	-0.025	17.312	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.879	-0.934	18.865	12.257	12.257	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.797	-0.899	20.092	13.532	13.532	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.005	-0.007	18.698	-0.240	-0.240	0.000	0.000	0.000	0.000
12	A	15	LEU	0	0.010	0.010	20.771	-0.436	-0.436	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.795	0.894	23.894	-12.381	-12.381	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.850	-0.875	23.259	11.538	11.538	0.000	0.000	0.000	0.000
15	A	18	PHE	0	-0.036	-0.028	20.840	-0.193	-0.193	0.000	0.000	0.000	0.000
16	A	19	GLY	0	0.004	0.013	25.303	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.965	-0.984	25.095	11.598	11.598	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.023	-0.022	21.653	-0.359	-0.359	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.790	-0.855	23.376	14.397	14.397	0.000	0.000	0.000	0.000
20	A	23	GLY	0	-0.007	-0.014	23.136	-0.567	-0.567	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.003	-0.022	22.232	0.664	0.664	0.000	0.000	0.000	0.000
22	A	25	MET	0	-0.019	0.008	23.743	-0.867	-0.867	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.958	0.991	24.384	-10.772	-10.772	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.001	0.003	23.164	-0.369	-0.369	0.000	0.000	0.000	0.000
25	A	28	ASN	0	-0.036	-0.039	26.099	0.250	0.250	0.000	0.000	0.000	0.000
26	A	29	PHE	0	0.039	0.014	18.945	0.308	0.308	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.905	-0.942	22.375	12.072	12.072	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.806	-0.904	23.334	11.879	11.879	0.000	0.000	0.000	0.000
29	A	32	PHE	0	-0.002	0.009	15.972	0.238	0.238	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.003	-0.006	17.968	0.770	0.770	0.000	0.000	0.000	0.000
31	A	34	ASN	0	-0.032	-0.030	19.461	0.607	0.607	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.002	0.006	17.418	0.114	0.114	0.000	0.000	0.000	0.000
33	A	36	LEU	0	-0.003	-0.006	14.074	0.392	0.392	0.000	0.000	0.000	0.000
34	A	37	ASP	-1	-0.781	-0.883	16.339	16.810	16.810	0.000	0.000	0.000	0.000
35	A	38	GLN	0	-0.084	-0.021	18.315	-0.430	-0.430	0.000	0.000	0.000	0.000
36	A	39	TYR	0	-0.084	-0.081	18.232	-0.646	-0.646	0.000	0.000	0.000	0.000
37	A	40	GLY	0	-0.002	0.014	14.158	0.588	0.588	0.000	0.000	0.000	0.000
38	A	41	PHE	0	-0.064	-0.038	12.427	-0.656	-0.656	0.000	0.000	0.000	0.000
39	A	42	PHE	0	0.054	0.027	6.606	1.355	1.355	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.753	0.855	7.595	-24.691	-24.691	0.000	0.000	0.000	0.000
41	A	44	GLU	-1	-0.804	-0.897	3.967	31.522	31.646	0.000	-0.085	-0.038	0.000
42	A	45	ARG	1	0.810	0.887	1.752	-94.291	-96.304	13.476	-5.499	-5.965	0.067
43	A	46	ASP	-1	-0.924	-0.968	4.186	33.118	33.495	0.000	-0.064	-0.312	0.000
44	A	47	GLU	-1	-0.908	-0.935	6.612	19.407	19.407	0.000	0.000	0.000	0.000
45	A	48	ALA	0	0.012	-0.005	7.766	-1.503	-1.503	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.886	-0.932	6.926	37.914	37.914	0.000	0.000	0.000	0.000
47	A	50	TYR	0	-0.077	-0.058	9.330	-3.066	-3.066	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.784	-0.850	12.530	16.757	16.757	0.000	0.000	0.000	0.000
49	A	52	GLU	-1	-0.773	-0.874	14.230	16.802	16.802	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.070	-0.031	16.403	-1.057	-1.057	0.000	0.000	0.000	0.000
51	A	54	THR	0	-0.112	-0.053	12.781	-0.203	-0.203	0.000	0.000	0.000	0.000
52	A	55	LYS	1	0.829	0.928	13.186	-17.981	-17.981	0.000	0.000	0.000	0.000
53	A	56	GLN	0	0.050	0.017	7.125	4.717	4.717	0.000	0.000	0.000	0.000
54	A	57	VAL	0	-0.012	-0.010	9.914	-1.744	-1.744	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.046	-0.011	7.920	3.148	3.148	0.000	0.000	0.000	0.000
56	A	59	PRO	0	-0.023	-0.004	9.990	-3.210	-3.210	0.000	0.000	0.000	0.000
57	A	60	TYR	0	-0.004	-0.013	12.317	0.790	0.790	0.000	0.000	0.000	0.000
58	A	61	VAL	0	0.024	0.015	14.828	-2.043	-2.043	0.000	0.000	0.000	0.000
59	A	62	VAL	0	0.011	0.010	17.032	0.161	0.161	0.000	0.000	0.000	0.000
60	A	63	ILE	0	-0.003	0.005	18.038	-0.625	-0.625	0.000	0.000	0.000	0.000
61	A	64	MET	0	-0.030	-0.020	21.360	-0.425	-0.425	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.844	-0.918	25.207	11.700	11.700	0.000	0.000	0.000	0.000
63	A	66	GLY	0	-0.021	-0.011	27.706	-0.271	-0.271	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.904	-0.967	30.778	9.806	9.806	0.000	0.000	0.000	0.000
65	A	68	ARG	1	0.794	0.885	28.938	-10.252	-10.252	0.000	0.000	0.000	0.000
66	A	69	VAL	0	0.005	0.003	23.959	0.208	0.208	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.019	-0.005	19.412	-0.312	-0.312	0.000	0.000	0.000	0.000
68	A	71	ILE	0	-0.011	0.000	21.428	0.239	0.239	0.000	0.000	0.000	0.000
69	A	72	THR	0	-0.017	-0.007	16.695	-0.539	-0.539	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.799	0.881	19.719	-13.203	-13.203	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.937	0.997	11.843	-25.365	-25.365	0.000	0.000	0.000	0.000
72	A	87	TYR	0	-0.039	-0.065	21.400	-0.311	-0.311	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.058	-0.040	16.692	-0.279	-0.279	0.000	0.000	0.000	0.000
74	A	89	LEU	0	-0.003	-0.028	19.350	-0.492	-0.492	0.000	0.000	0.000	0.000
75	A	90	GLY	0	-0.009	0.001	17.607	-0.532	-0.532	0.000	0.000	0.000	0.000
76	A	91	ILE	0	-0.006	0.023	12.391	0.326	0.326	0.000	0.000	0.000	0.000
77	A	92	GLY	0	0.057	0.010	11.500	-1.357	-1.357	0.000	0.000	0.000	0.000
78	A	93	GLY	0	-0.010	0.000	7.388	1.204	1.204	0.000	0.000	0.000	0.000
79	A	94	HIS	0	0.024	0.015	3.572	2.214	3.158	0.036	-0.372	-0.608	0.002
80	A	95	VAL	0	0.017	0.038	5.265	2.468	2.616	-0.001	-0.003	-0.143	0.000
81	A	96	ARG	1	0.781	0.855	1.724	-108.559	-114.337	21.746	-8.783	-7.185	0.108
82	A	97	GLU	-1	-0.817	-0.891	5.006	21.345	21.383	-0.001	-0.003	-0.033	0.000
83	A	98	GLY	0	-0.030	-0.013	6.801	-3.058	-3.058	0.000	0.000	0.000	0.000
84	A	99	ASP	-1	-0.783	-0.845	7.790	37.987	37.987	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.025	-0.029	10.068	-2.047	-2.047	0.000	0.000	0.000	0.000
86	A	101	ALA	0	-0.047	-0.013	12.629	0.653	0.653	0.000	0.000	0.000	0.000
87	A	102	THR	0	-0.036	-0.042	15.337	-0.423	-0.423	0.000	0.000	0.000	0.000
88	A	103	PRO	0	0.028	0.011	12.828	1.129	1.129	0.000	0.000	0.000	0.000
89	A	104	ARG	1	0.818	0.882	13.589	-13.378	-13.378	0.000	0.000	0.000	0.000
90	A	105	GLU	-1	-0.872	-0.900	15.310	17.527	17.527	0.000	0.000	0.000	0.000
91	A	106	ALA	0	0.001	0.004	9.918	0.731	0.731	0.000	0.000	0.000	0.000
92	A	107	PHE	0	0.031	-0.004	11.110	1.754	1.754	0.000	0.000	0.000	0.000
93	A	108	LEU	0	-0.018	-0.007	12.579	0.463	0.463	0.000	0.000	0.000	0.000
94	A	109	LYS	1	0.812	0.896	11.822	-22.939	-22.939	0.000	0.000	0.000	0.000
95	A	110	GLY	0	0.025	0.007	9.183	0.911	0.911	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.011	-0.005	9.771	1.524	1.524	0.000	0.000	0.000	0.000
97	A	112	GLU	-1	-0.863	-0.909	12.381	21.075	21.075	0.000	0.000	0.000	0.000
98	A	113	ARG	1	0.703	0.786	5.867	-45.639	-45.639	0.000	0.000	0.000	0.000
99	A	114	GLU	-1	-0.865	-0.948	8.934	26.218	26.218	0.000	0.000	0.000	0.000
100	A	115	VAL	0	0.027	0.010	9.921	-0.839	-0.839	0.000	0.000	0.000	0.000
101	A	116	ASN	0	-0.064	-0.039	13.103	-1.694	-1.694	0.000	0.000	0.000	0.000
102	A	117	GLU	-1	-0.839	-0.890	6.714	47.084	47.084	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.811	-0.904	11.176	23.166	23.166	0.000	0.000	0.000	0.000
104	A	119	VAL	0	-0.026	-0.017	13.243	-1.962	-1.962	0.000	0.000	0.000	0.000
105	A	120	ASP	-1	-0.887	-0.926	16.430	16.832	16.832	0.000	0.000	0.000	0.000
106	A	121	VAL	0	0.025	-0.002	18.506	-0.843	-0.843	0.000	0.000	0.000	0.000
107	A	122	SER	0	-0.032	-0.011	21.274	0.025	0.025	0.000	0.000	0.000	0.000
108	A	123	LEU	0	-0.022	-0.006	18.620	-0.580	-0.580	0.000	0.000	0.000	0.000
109	A	124	ARG	1	0.781	0.884	22.948	-11.021	-11.021	0.000	0.000	0.000	0.000
110	A	125	GLU	-1	-0.853	-0.926	24.916	10.974	10.974	0.000	0.000	0.000	0.000
111	A	126	LEU	0	-0.005	0.001	17.526	0.189	0.189	0.000	0.000	0.000	0.000
112	A	127	GLU	-1	-0.849	-0.897	22.213	11.759	11.759	0.000	0.000	0.000	0.000
113	A	128	PHE	0	0.011	0.010	19.386	0.176	0.176	0.000	0.000	0.000	0.000
114	A	129	LEU	0	-0.018	-0.015	22.185	-0.796	-0.796	0.000	0.000	0.000	0.000
115	A	130	GLY	0	-0.007	-0.030	22.170	-0.793	-0.793	0.000	0.000	0.000	0.000
116	A	131	LEU	0	-0.009	0.019	18.498	0.844	0.844	0.000	0.000	0.000	0.000
117	A	132	ILE	0	-0.034	-0.018	18.056	-0.931	-0.931	0.000	0.000	0.000	0.000
118	A	133	ASN	0	0.015	0.005	17.989	1.916	1.916	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.045	0.019	18.820	-0.520	-0.520	0.000	0.000	0.000	0.000
120	A	135	SER	0	-0.016	-0.036	19.048	0.734	0.734	0.000	0.000	0.000	0.000
121	A	136	THR	0	-0.035	-0.024	21.035	0.076	0.076	0.000	0.000	0.000	0.000
122	A	137	THR	0	-0.032	-0.011	17.397	0.179	0.179	0.000	0.000	0.000	0.000
123	A	138	GLU	-1	-0.781	-0.884	15.891	16.169	16.169	0.000	0.000	0.000	0.000
124	A	139	VAL	0	0.030	0.013	11.338	0.363	0.363	0.000	0.000	0.000	0.000
125	A	140	SER	0	-0.054	-0.033	13.183	0.854	0.854	0.000	0.000	0.000	0.000
126	A	141	ARG	1	0.725	0.836	15.652	-15.959	-15.959	0.000	0.000	0.000	0.000
127	A	142	VAL	0	0.008	0.023	11.308	-0.421	-0.421	0.000	0.000	0.000	0.000
128	A	143	HIS	0	-0.065	-0.032	8.448	3.793	3.793	0.000	0.000	0.000	0.000
129	A	144	LEU	0	0.002	0.011	12.620	-2.188	-2.188	0.000	0.000	0.000	0.000
130	A	145	GLY	0	0.019	0.016	13.588	1.617	1.617	0.000	0.000	0.000	0.000
131	A	146	ALA	0	-0.021	-0.016	15.254	-1.457	-1.457	0.000	0.000	0.000	0.000
132	A	147	LEU	0	-0.013	0.007	16.611	0.704	0.704	0.000	0.000	0.000	0.000
133	A	148	PHE	0	0.003	-0.018	16.063	-0.810	-0.810	0.000	0.000	0.000	0.000
134	A	149	LEU	0	0.010	0.015	20.015	0.146	0.146	0.000	0.000	0.000	0.000
135	A	150	GLY	0	0.033	0.000	20.731	-0.162	-0.162	0.000	0.000	0.000	0.000
136	A	151	ARG	1	0.841	0.912	21.669	-11.615	-11.615	0.000	0.000	0.000	0.000
137	A	152	GLY	0	0.030	-0.007	24.606	0.189	0.189	0.000	0.000	0.000	0.000
138	A	153	LYS	1	0.896	0.971	25.174	-11.208	-11.208	0.000	0.000	0.000	0.000
139	A	154	PHE	0	0.039	0.012	20.348	0.501	0.501	0.000	0.000	0.000	0.000
140	A	155	PHE	0	-0.084	-0.039	22.880	-0.897	-0.897	0.000	0.000	0.000	0.000
141	A	156	SER	0	-0.034	-0.015	21.453	-0.261	-0.261	0.000	0.000	0.000	0.000
142	A	157	VAL	0	0.028	0.018	18.109	0.495	0.495	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.784	0.880	14.824	-20.635	-20.635	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.902	-0.954	13.421	22.501	22.501	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.825	0.876	17.230	-14.284	-14.284	0.000	0.000	0.000	0.000
146	A	161	ASP	-1	-0.877	-0.914	18.729	14.625	14.625	0.000	0.000	0.000	0.000
147	A	162	LEU	0	-0.033	-0.003	12.661	0.322	0.322	0.000	0.000	0.000	0.000
148	A	163	PHE	0	-0.037	-0.025	12.688	0.417	0.417	0.000	0.000	0.000	0.000
149	A	164	GLU	-1	-0.836	-0.898	18.641	12.554	12.554	0.000	0.000	0.000	0.000
150	A	165	TRP	0	-0.019	-0.034	20.824	0.667	0.667	0.000	0.000	0.000	0.000
151	A	166	GLU	-1	-0.830	-0.865	22.818	11.562	11.562	0.000	0.000	0.000	0.000
152	A	167	LEU	0	0.014	0.009	24.713	0.420	0.420	0.000	0.000	0.000	0.000
153	A	168	ILE	0	-0.010	0.020	26.991	-0.616	-0.616	0.000	0.000	0.000	0.000
154	A	169	LYS	1	0.828	0.902	29.226	-8.787	-8.787	0.000	0.000	0.000	0.000
155	A	170	LEU	0	0.072	0.028	28.469	0.071	0.071	0.000	0.000	0.000	0.000
156	A	171	GLU	-1	-0.853	-0.913	31.572	8.803	8.803	0.000	0.000	0.000	0.000
157	A	172	GLU	-1	-0.838	-0.925	31.453	10.079	10.079	0.000	0.000	0.000	0.000
158	A	173	LEU	0	0.011	0.010	26.167	0.169	0.169	0.000	0.000	0.000	0.000
159	A	174	GLU	-1	-0.888	-0.939	29.652	10.084	10.084	0.000	0.000	0.000	0.000
160	A	175	LYS	1	0.839	0.917	31.801	-10.084	-10.084	0.000	0.000	0.000	0.000
161	A	176	PHE	0	0.003	-0.012	27.346	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	177	SER	0	0.006	0.005	27.120	0.374	0.374	0.000	0.000	0.000	0.000
163	A	178	GLY	0	-0.014	-0.008	27.705	0.223	0.223	0.000	0.000	0.000	0.000
164	A	179	VAL	0	-0.047	-0.034	27.299	0.003	0.003	0.000	0.000	0.000	0.000
165	A	180	MET	0	-0.037	0.021	23.334	0.382	0.382	0.000	0.000	0.000	0.000
166	A	181	GLU	-1	-0.816	-0.936	21.682	12.764	12.764	0.000	0.000	0.000	0.000
167	A	182	GLY	0	0.016	0.003	20.096	0.657	0.657	0.000	0.000	0.000	0.000
168	A	183	TRP	0	0.020	0.004	13.524	-0.440	-0.440	0.000	0.000	0.000	0.000
169	A	184	SER	0	0.031	0.037	19.210	-0.212	-0.212	0.000	0.000	0.000	0.000
170	A	185	LYS	1	0.858	0.953	21.228	-12.675	-12.675	0.000	0.000	0.000	0.000
171	A	186	ILE	0	-0.023	-0.001	21.110	-0.536	-0.536	0.000	0.000	0.000	0.000
172	A	187	SER	0	0.017	-0.012	20.608	-0.340	-0.340	0.000	0.000	0.000	0.000
173	A	188	ALA	0	0.006	0.000	23.250	-0.398	-0.398	0.000	0.000	0.000	0.000
174	A	189	ALA	0	0.001	0.005	26.164	-0.454	-0.454	0.000	0.000	0.000	0.000
175	A	190	VAL	0	-0.018	-0.005	25.113	-0.462	-0.462	0.000	0.000	0.000	0.000
176	A	191	LEU	0	0.014	-0.010	23.660	-0.364	-0.364	0.000	0.000	0.000	0.000
177	A	192	LEU	0	-0.022	-0.008	27.882	-0.346	-0.346	0.000	0.000	0.000	0.000
178	A	193	ASN	0	-0.078	-0.042	30.972	-0.439	-0.439	0.000	0.000	0.000	0.000
179	A	194	LEU	0	-0.041	-0.009	27.416	-0.274	-0.274	0.000	0.000	0.000	0.000
180	A	195	PHE	0	-0.071	-0.015	28.766	-0.274	-0.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLU)