FMO DATABASE

FMODB ID: MN3YZ

Calculation Name: 1YOX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YOX

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HXU4

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1902769.580168
FMO2-HF: Nuclear repulsion	1829603.495977
FMO2-HF: Total energy	-73166.08419
FMO2-MP2: Total energy	-73378.166475

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
166.406	173.379	0.658	-3.424	-4.207	0.024

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.976 / q_NPA : -1.007

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	7	ASP	-1	-0.845	-0.902	3.733	24.008	25.589	-0.002	-0.745	-0.835	0.002
4	A	8	TYR	0	-0.054	-0.050	6.710	-0.699	-0.699	0.000	0.000	0.000	0.000
5	A	9	ARG	1	0.807	0.905	10.070	-21.042	-21.042	0.000	0.000	0.000	0.000
6	A	10	ILE	0	-0.008	-0.004	13.535	0.200	0.200	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.031	-0.003	15.981	-1.063	-1.063	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.055	0.024	19.337	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.916	-0.959	21.927	12.044	12.044	0.000	0.000	0.000	0.000
10	A	14	SER	0	-0.056	-0.039	23.692	0.105	0.105	0.000	0.000	0.000	0.000
11	A	15	MET	0	-0.088	-0.047	24.271	-0.072	-0.072	0.000	0.000	0.000	0.000
12	A	16	GLN	0	-0.021	-0.007	19.087	0.366	0.366	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.005	0.003	18.147	0.248	0.248	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.020	-0.007	11.921	-0.182	-0.182	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.855	-0.917	13.213	18.416	18.416	0.000	0.000	0.000	0.000
16	A	20	ILE	0	0.000	-0.010	7.186	0.372	0.372	0.000	0.000	0.000	0.000
17	A	21	GLU	-1	-0.820	-0.922	8.499	20.193	20.193	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.034	-0.006	5.832	2.858	2.858	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.815	-0.925	6.542	21.333	21.333	0.000	0.000	0.000	0.000
20	A	24	PRO	0	-0.108	-0.044	7.792	2.072	2.072	0.000	0.000	0.000	0.000
21	A	25	GLY	0	-0.033	-0.010	8.061	0.535	0.535	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.849	-0.909	3.511	48.531	49.423	0.071	-0.395	-0.568	-0.002
23	A	27	THR	0	-0.034	-0.048	4.806	-7.767	-7.704	-0.001	-0.005	-0.056	0.000
24	A	28	VAL	0	0.014	0.004	4.565	9.804	9.971	-0.001	-0.006	-0.160	0.000
25	A	29	ILE	0	-0.074	-0.041	6.870	-5.890	-5.890	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.076	0.033	9.420	0.117	0.117	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.929	-0.965	12.792	15.985	15.985	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.027	-0.033	16.428	0.038	0.038	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.035	-0.023	18.790	-0.539	-0.539	0.000	0.000	0.000	0.000
30	A	34	ALA	0	0.071	0.053	16.412	-0.495	-0.495	0.000	0.000	0.000	0.000
31	A	35	MET	0	-0.071	0.002	15.934	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	36	ASN	0	-0.057	-0.033	17.467	-0.686	-0.686	0.000	0.000	0.000	0.000
33	A	37	TYR	0	-0.018	-0.042	16.764	-1.070	-1.070	0.000	0.000	0.000	0.000
34	A	38	MET	0	0.026	-0.002	15.659	0.969	0.969	0.000	0.000	0.000	0.000
35	A	39	THR	0	-0.032	-0.012	15.309	-0.957	-0.957	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.011	-0.002	16.152	0.813	0.813	0.000	0.000	0.000	0.000
37	A	41	ASP	-1	-0.812	-0.906	15.622	16.087	16.087	0.000	0.000	0.000	0.000
38	A	42	ILE	0	-0.035	0.016	11.508	0.789	0.789	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.775	0.896	14.118	-18.988	-18.988	0.000	0.000	0.000	0.000
40	A	44	PHE	0	0.011	0.004	13.792	1.464	1.464	0.000	0.000	0.000	0.000
41	A	45	THR	0	0.017	0.008	13.985	-1.755	-1.755	0.000	0.000	0.000	0.000
42	A	46	ALA	0	-0.027	-0.005	15.320	1.082	1.082	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.950	0.980	14.092	-20.526	-20.526	0.000	0.000	0.000	0.000
44	A	75	MET	0	-0.043	-0.007	12.390	-0.226	-0.226	0.000	0.000	0.000	0.000
45	A	76	THR	0	-0.049	-0.034	14.188	-1.271	-1.271	0.000	0.000	0.000	0.000
46	A	77	HIS	0	-0.036	-0.012	9.898	-0.595	-0.595	0.000	0.000	0.000	0.000
47	A	78	PHE	0	0.026	-0.005	10.132	-2.968	-2.968	0.000	0.000	0.000	0.000
48	A	79	THR	0	0.081	0.046	8.994	5.087	5.087	0.000	0.000	0.000	0.000
49	A	80	ASN	0	-0.050	-0.029	9.465	-5.008	-5.008	0.000	0.000	0.000	0.000
50	A	81	GLU	-1	-0.873	-0.958	11.176	23.630	23.630	0.000	0.000	0.000	0.000
51	A	82	GLY	0	-0.041	-0.001	14.097	-1.402	-1.402	0.000	0.000	0.000	0.000
52	A	83	GLN	0	-0.036	-0.035	14.043	1.126	1.126	0.000	0.000	0.000	0.000
53	A	84	GLY	0	-0.033	-0.023	13.715	-1.502	-1.502	0.000	0.000	0.000	0.000
54	A	85	LYS	1	1.037	1.032	11.384	-16.378	-16.378	0.000	0.000	0.000	0.000
55	A	86	GLN	0	-0.091	-0.048	10.995	-2.595	-2.595	0.000	0.000	0.000	0.000
56	A	87	HIS	0	0.020	0.009	10.816	1.005	1.005	0.000	0.000	0.000	0.000
57	A	88	VAL	0	-0.017	-0.014	10.527	-1.374	-1.374	0.000	0.000	0.000	0.000
58	A	89	ALA	0	-0.024	0.015	12.387	1.313	1.313	0.000	0.000	0.000	0.000
59	A	90	PHE	0	-0.004	-0.005	11.225	-0.607	-0.607	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.030	0.008	15.952	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	92	ALA	0	0.048	0.038	18.867	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	93	PRO	0	-0.007	-0.002	20.765	-0.545	-0.545	0.000	0.000	0.000	0.000
63	A	94	TYR	0	-0.056	-0.047	22.180	-0.879	-0.879	0.000	0.000	0.000	0.000
64	A	95	PRO	0	-0.002	0.000	24.682	0.411	0.411	0.000	0.000	0.000	0.000
65	A	96	GLY	0	0.033	0.010	24.184	-0.317	-0.317	0.000	0.000	0.000	0.000
66	A	97	SER	0	0.048	0.035	20.828	0.232	0.232	0.000	0.000	0.000	0.000
67	A	98	VAL	0	0.002	-0.004	14.727	0.126	0.126	0.000	0.000	0.000	0.000
68	A	99	VAL	0	-0.049	-0.033	15.372	-0.382	-0.382	0.000	0.000	0.000	0.000
69	A	100	ALA	0	0.024	0.015	10.659	0.796	0.796	0.000	0.000	0.000	0.000
70	A	101	VAL	0	-0.079	-0.056	11.176	-1.538	-1.538	0.000	0.000	0.000	0.000
71	A	102	ASP	-1	-0.811	-0.903	6.992	36.183	36.183	0.000	0.000	0.000	0.000
72	A	103	LEU	0	-0.019	-0.013	8.288	-3.367	-3.367	0.000	0.000	0.000	0.000
73	A	104	ASP	-1	-0.919	-0.953	8.575	22.342	22.342	0.000	0.000	0.000	0.000
74	A	105	ASP	-1	-0.930	-0.955	10.510	19.443	19.443	0.000	0.000	0.000	0.000
75	A	106	VAL	0	-0.171	-0.096	12.936	-2.197	-2.197	0.000	0.000	0.000	0.000
76	A	107	GLY	0	-0.027	-0.005	14.690	-0.654	-0.654	0.000	0.000	0.000	0.000
77	A	108	GLY	0	0.012	0.014	11.793	-0.399	-0.399	0.000	0.000	0.000	0.000
78	A	109	ARG	1	0.811	0.888	12.818	-17.447	-17.447	0.000	0.000	0.000	0.000
79	A	110	LEU	0	0.011	0.014	13.926	-0.864	-0.864	0.000	0.000	0.000	0.000
80	A	111	PHE	0	-0.060	-0.021	16.103	0.548	0.548	0.000	0.000	0.000	0.000
81	A	112	CYS	0	0.008	-0.014	17.288	0.155	0.155	0.000	0.000	0.000	0.000
82	A	113	GLN	0	-0.003	0.019	19.385	0.161	0.161	0.000	0.000	0.000	0.000
83	A	114	LYS	1	0.885	0.924	19.762	-13.315	-13.315	0.000	0.000	0.000	0.000
84	A	115	ASP	-1	-0.896	-0.954	19.792	13.516	13.516	0.000	0.000	0.000	0.000
85	A	116	SER	0	-0.012	-0.005	19.759	0.000	0.000	0.000	0.000	0.000	0.000
86	A	117	PHE	0	-0.037	0.002	11.412	0.661	0.661	0.000	0.000	0.000	0.000
87	A	118	LEU	0	0.002	0.011	14.369	-0.690	-0.690	0.000	0.000	0.000	0.000
88	A	119	CYS	0	-0.049	-0.034	10.268	-0.112	-0.112	0.000	0.000	0.000	0.000
89	A	120	ALA	0	-0.010	-0.009	8.024	-1.004	-1.004	0.000	0.000	0.000	0.000
90	A	121	ALA	0	0.072	0.052	2.659	-7.077	-4.308	0.551	-1.807	-1.513	0.023
91	A	122	TYR	0	-0.026	-0.016	3.651	-13.890	-13.296	0.014	-0.242	-0.366	0.001
92	A	123	GLY	0	0.015	0.029	3.716	9.529	10.014	0.026	-0.136	-0.376	0.000
93	A	124	THR	0	0.039	0.020	6.392	-1.749	-1.749	0.000	0.000	0.000	0.000
94	A	125	ARG	1	0.803	0.899	8.405	-22.486	-22.486	0.000	0.000	0.000	0.000
95	A	126	VAL	0	0.059	0.021	12.091	-0.817	-0.817	0.000	0.000	0.000	0.000
96	A	127	GLY	0	-0.031	-0.015	14.464	-0.847	-0.847	0.000	0.000	0.000	0.000
97	A	128	ILE	0	0.011	-0.009	18.222	0.213	0.213	0.000	0.000	0.000	0.000
98	A	129	ALA	0	0.006	0.011	21.368	0.033	0.033	0.000	0.000	0.000	0.000
99	A	142	GLU	-1	-0.897	-0.960	26.155	12.154	12.154	0.000	0.000	0.000	0.000
100	A	143	GLY	0	-0.014	0.001	29.918	-0.023	-0.023	0.000	0.000	0.000	0.000
101	A	144	PHE	0	0.007	-0.005	25.964	0.365	0.365	0.000	0.000	0.000	0.000
102	A	145	ILE	0	0.010	0.011	22.479	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	146	LEU	0	-0.032	-0.004	22.226	0.199	0.199	0.000	0.000	0.000	0.000
104	A	147	GLN	0	-0.022	-0.029	17.408	-0.514	-0.514	0.000	0.000	0.000	0.000
105	A	148	LYS	1	0.859	0.953	16.865	-18.813	-18.813	0.000	0.000	0.000	0.000
106	A	149	LEU	0	-0.006	-0.005	12.436	0.470	0.470	0.000	0.000	0.000	0.000
107	A	150	GLU	-1	-0.849	-0.942	12.508	18.944	18.944	0.000	0.000	0.000	0.000
108	A	151	GLY	0	-0.010	-0.017	9.143	1.422	1.422	0.000	0.000	0.000	0.000
109	A	152	ASP	-1	-0.894	-0.948	5.646	44.554	44.554	0.000	0.000	0.000	0.000
110	A	153	GLY	0	0.065	0.054	3.996	2.224	2.376	0.000	-0.034	-0.118	0.000
111	A	154	LEU	0	0.036	0.014	4.096	-8.161	-7.891	0.000	-0.054	-0.215	0.000
112	A	155	VAL	0	-0.049	-0.024	6.080	1.866	1.866	0.000	0.000	0.000	0.000
113	A	156	PHE	0	0.010	0.006	7.474	-2.569	-2.569	0.000	0.000	0.000	0.000
114	A	157	VAL	0	0.013	0.002	12.139	-0.820	-0.820	0.000	0.000	0.000	0.000
115	A	158	HIS	0	-0.007	-0.008	15.768	-0.462	-0.462	0.000	0.000	0.000	0.000
116	A	159	ALA	0	-0.022	-0.012	19.008	-0.397	-0.397	0.000	0.000	0.000	0.000
117	A	160	GLY	0	0.041	0.016	22.162	-0.243	-0.243	0.000	0.000	0.000	0.000
118	A	161	GLY	0	-0.056	-0.041	25.358	-0.317	-0.317	0.000	0.000	0.000	0.000
119	A	162	THR	0	-0.039	-0.023	26.460	0.080	0.080	0.000	0.000	0.000	0.000
120	A	163	LEU	0	0.078	0.054	20.486	-0.037	-0.037	0.000	0.000	0.000	0.000
121	A	164	ILE	0	-0.044	-0.043	24.396	-0.426	-0.426	0.000	0.000	0.000	0.000
122	A	165	ARG	1	0.888	0.965	18.147	-14.833	-14.833	0.000	0.000	0.000	0.000
123	A	166	ARG	1	0.828	0.897	24.052	-10.746	-10.746	0.000	0.000	0.000	0.000
124	A	167	GLN	0	0.037	0.037	22.354	0.684	0.684	0.000	0.000	0.000	0.000
125	A	168	LEU	0	-0.005	0.001	26.175	-0.479	-0.479	0.000	0.000	0.000	0.000
126	A	169	ASN	0	0.013	0.033	27.793	0.516	0.516	0.000	0.000	0.000	0.000
127	A	170	GLY	0	-0.011	0.005	30.492	-0.373	-0.373	0.000	0.000	0.000	0.000
128	A	171	GLU	-1	-0.855	-0.927	31.417	9.750	9.750	0.000	0.000	0.000	0.000
129	A	172	THR	0	-0.010	-0.021	32.378	0.185	0.185	0.000	0.000	0.000	0.000
130	A	173	LEU	0	-0.029	-0.006	29.220	-0.213	-0.213	0.000	0.000	0.000	0.000
131	A	174	ARG	1	0.923	0.958	32.457	-8.424	-8.424	0.000	0.000	0.000	0.000
132	A	175	VAL	0	0.012	0.016	28.651	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	176	ASP	-1	-0.796	-0.896	32.158	9.683	9.683	0.000	0.000	0.000	0.000
134	A	177	THR	0	0.030	0.011	30.380	0.455	0.455	0.000	0.000	0.000	0.000
135	A	178	GLY	0	0.011	0.008	28.608	0.411	0.411	0.000	0.000	0.000	0.000
136	A	179	CYS	0	-0.063	-0.039	27.609	0.272	0.272	0.000	0.000	0.000	0.000
137	A	180	LEU	0	-0.024	-0.002	24.456	0.143	0.143	0.000	0.000	0.000	0.000
138	A	181	VAL	0	0.006	0.025	19.704	0.074	0.074	0.000	0.000	0.000	0.000
139	A	182	ALA	0	0.045	0.004	18.147	0.535	0.535	0.000	0.000	0.000	0.000
140	A	183	PHE	0	-0.044	-0.028	19.993	-0.786	-0.786	0.000	0.000	0.000	0.000
141	A	184	THR	0	0.073	0.049	17.937	0.502	0.502	0.000	0.000	0.000	0.000
142	A	185	ASP	-1	-0.790	-0.884	19.712	15.320	15.320	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.002	0.003	21.990	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	187	ILE	0	-0.063	-0.030	23.339	-0.568	-0.568	0.000	0.000	0.000	0.000
145	A	188	ASP	-1	-0.864	-0.931	26.466	10.940	10.940	0.000	0.000	0.000	0.000
146	A	189	TYR	0	-0.027	-0.033	25.655	-0.199	-0.199	0.000	0.000	0.000	0.000
147	A	190	ASP	-1	-0.919	-0.956	29.462	9.115	9.115	0.000	0.000	0.000	0.000
148	A	191	VAL	0	-0.003	0.013	30.454	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	192	GLN	0	-0.044	-0.029	33.258	-0.437	-0.437	0.000	0.000	0.000	0.000
150	A	193	LEU	0	-0.006	-0.019	36.837	0.152	0.152	0.000	0.000	0.000	0.000
151	A	194	ALA	0	0.025	0.027	39.578	-0.163	-0.163	0.000	0.000	0.000	0.000
152	A	195	GLY	0	-0.045	-0.015	42.701	-0.266	-0.266	0.000	0.000	0.000	0.000
153	A	207	LEU	0	0.005	-0.008	37.416	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	208	LEU	0	0.031	0.017	34.080	-0.142	-0.142	0.000	0.000	0.000	0.000
155	A	209	LEU	0	-0.036	-0.021	34.795	0.154	0.154	0.000	0.000	0.000	0.000
156	A	210	THR	0	0.048	0.016	29.027	-0.090	-0.090	0.000	0.000	0.000	0.000
157	A	211	THR	0	-0.039	-0.031	32.406	-0.116	-0.116	0.000	0.000	0.000	0.000
158	A	212	LEU	0	0.009	0.001	27.040	0.192	0.192	0.000	0.000	0.000	0.000
159	A	213	LYS	1	0.883	0.942	30.060	-10.325	-10.325	0.000	0.000	0.000	0.000
160	A	214	GLY	0	0.075	0.061	29.039	0.206	0.206	0.000	0.000	0.000	0.000
161	A	215	SER	0	0.006	-0.022	26.716	-0.348	-0.348	0.000	0.000	0.000	0.000
162	A	216	GLY	0	0.033	0.022	23.378	0.339	0.339	0.000	0.000	0.000	0.000
163	A	217	THR	0	-0.050	-0.035	19.891	-0.418	-0.418	0.000	0.000	0.000	0.000
164	A	218	VAL	0	-0.014	-0.009	21.842	0.363	0.363	0.000	0.000	0.000	0.000
165	A	219	TRP	0	0.075	0.022	16.726	-0.487	-0.487	0.000	0.000	0.000	0.000
166	A	220	LEU	0	-0.012	-0.019	22.306	-0.113	-0.113	0.000	0.000	0.000	0.000
167	A	221	GLN	0	0.072	0.048	24.347	0.367	0.367	0.000	0.000	0.000	0.000
168	A	222	SER	0	-0.049	-0.025	26.125	-0.310	-0.310	0.000	0.000	0.000	0.000
169	A	223	LEU	0	-0.069	-0.045	28.393	-0.525	-0.525	0.000	0.000	0.000	0.000
170	A	224	PRO	0	0.018	0.030	27.244	0.275	0.275	0.000	0.000	0.000	0.000
171	A	225	PHE	0	0.091	0.036	26.251	-0.521	-0.521	0.000	0.000	0.000	0.000
172	A	226	SER	0	0.027	0.010	28.241	-0.404	-0.404	0.000	0.000	0.000	0.000
173	A	227	ARG	1	0.872	0.935	30.730	-10.056	-10.056	0.000	0.000	0.000	0.000
174	A	228	LEU	0	0.006	0.010	30.978	-0.390	-0.390	0.000	0.000	0.000	0.000
175	A	229	ALA	0	0.044	0.019	31.378	-0.339	-0.339	0.000	0.000	0.000	0.000
176	A	230	GLY	0	0.018	0.009	33.361	-0.288	-0.288	0.000	0.000	0.000	0.000
177	A	231	ARG	1	0.890	0.923	36.120	-8.221	-8.221	0.000	0.000	0.000	0.000
178	A	232	ILE	0	-0.001	0.006	35.056	-0.288	-0.288	0.000	0.000	0.000	0.000
179	A	233	TYR	0	0.019	0.016	37.544	-0.313	-0.313	0.000	0.000	0.000	0.000
180	A	234	ASP	-1	-0.839	-0.887	39.298	7.653	7.653	0.000	0.000	0.000	0.000
181	A	235	ALA	0	-0.045	-0.027	41.350	-0.238	-0.238	0.000	0.000	0.000	0.000
182	A	236	THR	0	-0.045	-0.037	40.806	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	237	PHE	0	-0.051	-0.037	43.712	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	238	ARG	1	0.997	0.995	46.533	-6.207	-6.207	0.000	0.000	0.000	0.000
185	A	239	ALA	0	0.048	0.025	46.253	-0.086	-0.086	0.000	0.000	0.000	0.000
186	A	240	ARG	1	0.845	0.928	43.019	-7.477	-7.477	0.000	0.000	0.000	0.000
187	A	241	GLU	-1	-0.968	-0.981	47.500	6.142	6.142	0.000	0.000	0.000	0.000
188	A	242	GLU	-1	-0.974	-0.987	50.751	6.134	6.134	0.000	0.000	0.000	0.000
189	A	243	VAL	0	-0.058	-0.009	50.194	-0.095	-0.095	0.000	0.000	0.000	0.000
190	A	244	ARG	1	0.950	0.977	51.902	-6.306	-6.306	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)