FMO DATABASE

FMODB ID: ZY8GN

Calculation Name: 2QYF-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QYF

Chain ID: B

ChEMBL ID:

UniProt ID: Q15013

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	192
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2201023.381901
FMO2-HF: Nuclear repulsion	2123067.83951
FMO2-HF: Total energy	-77955.542391
FMO2-MP2: Total energy	-78177.327181

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(B:54:CYM)

Summations of interaction energy for fragment #1(B:54:CYM)

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.
-43.587	-35.804	2.111	-3.943	-5.954	0.009

Interaction energy analysis for fragmet #1(B:54:CYM)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.818 / q_NPA : -0.881

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	B	56	VAL	0	0.026	0.006	3.857	-4.778	-1.572	0.004	-1.386	-1.824	0.017
4	B	57	PRO	0	-0.003	0.018	6.060	-6.947	-6.919	-0.001	-0.005	-0.022	0.000
5	B	58	VAL	0	-0.003	-0.010	9.357	-0.700	-0.700	0.000	0.000	0.000	0.000
6	B	59	VAL	0	0.016	0.010	12.478	-1.067	-1.067	0.000	0.000	0.000	0.000
7	B	60	PHE	0	-0.001	-0.002	15.454	-0.515	-0.515	0.000	0.000	0.000	0.000
8	B	61	PRO	0	-0.048	-0.028	18.616	-0.104	-0.104	0.000	0.000	0.000	0.000
9	B	62	GLY	0	0.064	0.025	21.186	-0.734	-0.734	0.000	0.000	0.000	0.000
10	B	63	PRO	0	0.011	0.003	22.271	0.817	0.817	0.000	0.000	0.000	0.000
11	B	64	VAL	0	0.062	0.013	20.059	-0.275	-0.275	0.000	0.000	0.000	0.000
12	B	65	SER	0	0.025	0.014	23.394	-0.086	-0.086	0.000	0.000	0.000	0.000
13	B	66	GLN	0	0.031	0.012	23.199	0.738	0.738	0.000	0.000	0.000	0.000
14	B	67	GLU	-1	-0.878	-0.937	24.594	10.865	10.865	0.000	0.000	0.000	0.000
15	B	68	GLY	0	-0.038	-0.030	22.914	0.255	0.255	0.000	0.000	0.000	0.000
16	B	69	CYS	0	-0.025	-0.014	19.836	0.718	0.718	0.000	0.000	0.000	0.000
17	B	70	CYS	0	0.048	0.056	19.716	0.693	0.693	0.000	0.000	0.000	0.000
18	B	71	GLN	0	0.058	0.023	21.152	0.468	0.468	0.000	0.000	0.000	0.000
19	B	72	PHE	0	-0.032	-0.026	16.199	0.409	0.409	0.000	0.000	0.000	0.000
20	B	73	THR	0	0.012	0.001	16.365	1.126	1.126	0.000	0.000	0.000	0.000
21	B	74	CYS	0	-0.030	-0.015	17.090	0.340	0.340	0.000	0.000	0.000	0.000
22	B	75	GLU	-1	-0.834	-0.906	18.051	13.993	13.993	0.000	0.000	0.000	0.000
23	B	76	LEU	0	0.004	0.007	10.743	0.473	0.473	0.000	0.000	0.000	0.000
24	B	77	LEU	0	-0.005	-0.006	14.537	0.481	0.481	0.000	0.000	0.000	0.000
25	B	78	LYS	1	0.796	0.880	16.205	-13.126	-13.126	0.000	0.000	0.000	0.000
26	B	79	HIS	0	-0.014	-0.001	12.027	-1.140	-1.140	0.000	0.000	0.000	0.000
27	B	80	ILE	0	0.023	0.012	10.925	0.160	0.160	0.000	0.000	0.000	0.000
28	B	81	MET	0	-0.069	-0.015	13.583	-0.519	-0.519	0.000	0.000	0.000	0.000
29	B	82	TYR	0	0.002	0.006	16.854	-0.567	-0.567	0.000	0.000	0.000	0.000
30	B	83	GLN	0	0.025	0.021	12.613	-1.160	-1.160	0.000	0.000	0.000	0.000
31	B	84	ARG	1	0.806	0.882	10.483	-21.306	-21.306	0.000	0.000	0.000	0.000
32	B	85	GLN	0	-0.044	-0.031	14.560	-1.214	-1.214	0.000	0.000	0.000	0.000
33	B	86	GLN	0	-0.012	-0.009	16.790	-1.283	-1.283	0.000	0.000	0.000	0.000
34	B	87	LEU	0	0.022	0.011	19.539	-0.770	-0.770	0.000	0.000	0.000	0.000
35	B	88	PRO	0	-0.004	0.005	21.214	0.423	0.423	0.000	0.000	0.000	0.000
36	B	89	LEU	0	0.002	-0.005	23.298	-0.042	-0.042	0.000	0.000	0.000	0.000
37	B	90	PRO	0	0.017	0.014	20.600	0.061	0.061	0.000	0.000	0.000	0.000
38	B	91	TYR	0	0.072	0.025	21.651	-0.567	-0.567	0.000	0.000	0.000	0.000
39	B	92	GLU	-1	-0.778	-0.900	23.609	11.403	11.403	0.000	0.000	0.000	0.000
40	B	93	GLN	0	-0.070	-0.050	24.505	-0.604	-0.604	0.000	0.000	0.000	0.000
41	B	94	LEU	0	-0.022	-0.005	24.824	-0.437	-0.437	0.000	0.000	0.000	0.000
42	B	95	LYS	1	0.834	0.928	27.790	-10.728	-10.728	0.000	0.000	0.000	0.000
43	B	96	HIS	1	0.893	0.975	29.475	-10.261	-10.261	0.000	0.000	0.000	0.000
44	B	124	CYS	0	0.009	-0.010	29.683	-0.083	-0.083	0.000	0.000	0.000	0.000
45	B	125	GLN	0	0.033	0.009	30.292	0.025	0.025	0.000	0.000	0.000	0.000
46	B	126	GLN	0	0.017	0.014	31.590	-0.083	-0.083	0.000	0.000	0.000	0.000
47	B	127	ALA	0	0.010	-0.003	26.060	0.076	0.076	0.000	0.000	0.000	0.000
48	B	128	LEU	0	0.015	0.007	26.351	0.413	0.413	0.000	0.000	0.000	0.000
49	B	129	ALA	0	0.057	0.029	27.746	0.158	0.158	0.000	0.000	0.000	0.000
50	B	130	GLU	-1	-0.905	-0.953	25.589	10.553	10.553	0.000	0.000	0.000	0.000
51	B	131	LEU	0	-0.028	-0.014	20.822	0.262	0.262	0.000	0.000	0.000	0.000
52	B	132	GLU	-1	-0.852	-0.927	24.617	10.205	10.205	0.000	0.000	0.000	0.000
53	B	133	SER	0	-0.022	0.014	27.280	-0.033	-0.033	0.000	0.000	0.000	0.000
54	B	134	VAL	0	0.002	-0.010	21.093	0.092	0.092	0.000	0.000	0.000	0.000
55	B	135	LEU	0	-0.067	-0.036	21.224	0.238	0.238	0.000	0.000	0.000	0.000
56	B	136	SER	0	0.057	0.034	24.241	0.003	0.003	0.000	0.000	0.000	0.000
57	B	137	HIS	1	0.862	0.919	26.391	-10.281	-10.281	0.000	0.000	0.000	0.000
58	B	138	LEU	0	-0.058	-0.034	19.947	0.188	0.188	0.000	0.000	0.000	0.000
59	B	139	GLU	-1	-0.915	-0.977	24.028	11.356	11.356	0.000	0.000	0.000	0.000
60	B	140	ASP	-1	-0.837	-0.903	26.575	9.880	9.880	0.000	0.000	0.000	0.000
61	B	141	PHE	0	-0.018	-0.020	21.998	-0.044	-0.044	0.000	0.000	0.000	0.000
62	B	142	PHE	0	-0.001	-0.032	19.485	0.203	0.203	0.000	0.000	0.000	0.000
63	B	143	ALA	0	-0.051	-0.009	25.580	-0.097	-0.097	0.000	0.000	0.000	0.000
64	B	144	ARG	1	0.814	0.939	28.569	-9.810	-9.810	0.000	0.000	0.000	0.000
65	B	145	THR	0	-0.033	-0.035	25.083	-0.243	-0.243	0.000	0.000	0.000	0.000
66	B	146	LEU	0	-0.008	0.013	24.134	0.355	0.355	0.000	0.000	0.000	0.000
67	B	147	VAL	0	0.033	0.024	18.886	-0.054	-0.054	0.000	0.000	0.000	0.000
68	B	148	PRO	0	-0.025	0.003	18.758	0.550	0.550	0.000	0.000	0.000	0.000
69	B	149	ARG	1	0.857	0.889	12.064	-20.094	-20.094	0.000	0.000	0.000	0.000
70	B	150	VAL	0	0.007	0.007	14.293	-1.289	-1.289	0.000	0.000	0.000	0.000
71	B	151	LEU	0	-0.041	-0.019	11.250	1.479	1.479	0.000	0.000	0.000	0.000
72	B	152	ILE	0	0.026	0.017	12.096	-1.603	-1.603	0.000	0.000	0.000	0.000
73	B	153	LEU	0	-0.012	-0.009	11.743	1.453	1.453	0.000	0.000	0.000	0.000
74	B	154	LEU	0	0.024	0.016	11.955	-1.238	-1.238	0.000	0.000	0.000	0.000
75	B	155	GLY	0	0.054	0.004	14.678	0.457	0.457	0.000	0.000	0.000	0.000
76	B	156	GLY	0	-0.034	-0.010	17.108	0.345	0.345	0.000	0.000	0.000	0.000
77	B	157	ASN	0	-0.008	-0.019	18.597	-0.258	-0.258	0.000	0.000	0.000	0.000
78	B	158	ALA	0	0.101	0.033	17.405	0.607	0.607	0.000	0.000	0.000	0.000
79	B	159	LEU	0	0.001	0.017	16.672	0.719	0.719	0.000	0.000	0.000	0.000
80	B	160	SER	0	-0.034	-0.016	16.249	0.870	0.870	0.000	0.000	0.000	0.000
81	B	161	PRO	0	0.047	0.060	12.619	-0.705	-0.705	0.000	0.000	0.000	0.000
82	B	162	LYS	1	0.891	0.941	14.045	-15.433	-15.433	0.000	0.000	0.000	0.000
83	B	163	GLU	-1	-0.801	-0.868	9.280	23.233	23.233	0.000	0.000	0.000	0.000
84	B	164	PHE	0	-0.019	-0.010	8.619	-1.621	-1.621	0.000	0.000	0.000	0.000
85	B	165	TYR	0	0.048	0.008	7.264	3.026	3.026	0.000	0.000	0.000	0.000
86	B	166	GLU	-1	-0.811	-0.883	7.688	21.937	21.937	0.000	0.000	0.000	0.000
87	B	167	LEU	0	-0.016	0.005	8.989	2.243	2.243	0.000	0.000	0.000	0.000
88	B	168	ASP	-1	-0.827	-0.912	11.504	20.989	20.989	0.000	0.000	0.000	0.000
89	B	169	LEU	0	-0.003	-0.022	13.140	0.544	0.544	0.000	0.000	0.000	0.000
90	B	170	SER	0	-0.039	-0.039	15.640	-1.245	-1.245	0.000	0.000	0.000	0.000
91	B	171	LEU	0	-0.031	-0.012	15.128	-1.033	-1.033	0.000	0.000	0.000	0.000
92	B	172	LEU	0	-0.027	-0.006	17.719	-0.491	-0.491	0.000	0.000	0.000	0.000
93	B	173	ALA	0	-0.057	-0.033	20.374	-0.430	-0.430	0.000	0.000	0.000	0.000
94	B	174	PRO	0	0.025	0.008	24.182	0.043	0.043	0.000	0.000	0.000	0.000
95	B	175	TYR	0	0.010	0.010	25.852	-0.462	-0.462	0.000	0.000	0.000	0.000
96	B	176	SER	0	-0.060	-0.031	25.786	0.079	0.079	0.000	0.000	0.000	0.000
97	B	177	VAL	0	-0.005	-0.017	28.251	-0.132	-0.132	0.000	0.000	0.000	0.000
98	B	178	ASP	-1	-0.844	-0.910	29.970	10.283	10.283	0.000	0.000	0.000	0.000
99	B	179	GLN	0	-0.085	-0.022	25.296	0.645	0.645	0.000	0.000	0.000	0.000
100	B	180	SER	0	-0.002	0.009	27.871	-0.267	-0.267	0.000	0.000	0.000	0.000
101	B	181	LEU	0	-0.032	-0.026	22.049	-0.097	-0.097	0.000	0.000	0.000	0.000
102	B	182	SER	0	0.069	0.026	25.782	0.187	0.187	0.000	0.000	0.000	0.000
103	B	183	THR	0	0.110	0.049	22.412	0.552	0.552	0.000	0.000	0.000	0.000
104	B	184	ALA	0	0.020	0.018	21.604	0.689	0.689	0.000	0.000	0.000	0.000
105	B	185	ALA	0	-0.032	-0.012	21.401	0.579	0.579	0.000	0.000	0.000	0.000
106	B	186	CYS	0	-0.024	-0.009	19.207	0.813	0.813	0.000	0.000	0.000	0.000
107	B	187	LEU	0	0.054	0.021	17.322	1.309	1.309	0.000	0.000	0.000	0.000
108	B	188	ARG	1	0.952	0.978	16.418	-12.821	-12.821	0.000	0.000	0.000	0.000
109	B	189	ARG	1	0.836	0.930	15.405	-17.838	-17.838	0.000	0.000	0.000	0.000
110	B	190	LEU	0	0.025	0.007	12.308	1.485	1.485	0.000	0.000	0.000	0.000
111	B	191	PHE	0	0.029	-0.001	11.533	2.051	2.051	0.000	0.000	0.000	0.000
112	B	192	ARG	1	0.923	0.959	12.232	-19.332	-19.332	0.000	0.000	0.000	0.000
113	B	193	ALA	0	-0.010	-0.006	9.852	0.737	0.737	0.000	0.000	0.000	0.000
114	B	194	ILE	0	0.031	0.017	7.166	3.519	3.519	0.000	0.000	0.000	0.000
115	B	195	PHE	0	-0.030	-0.009	7.604	1.964	1.964	0.000	0.000	0.000	0.000
116	B	196	MET	0	-0.064	-0.038	9.563	-0.741	-0.741	0.000	0.000	0.000	0.000
117	B	197	ALA	0	-0.013	0.008	4.204	-0.082	0.162	0.006	-0.081	-0.170	0.001
118	B	198	ASP	-1	-0.946	-0.967	5.003	36.485	36.572	-0.001	-0.002	-0.084	0.000
119	B	199	ALA	0	0.018	0.015	5.445	0.897	0.897	0.000	0.000	0.000	0.000
120	B	200	PHE	0	-0.094	-0.072	6.237	-3.588	-3.588	0.000	0.000	0.000	0.000
121	B	201	SER	0	0.062	0.056	7.393	-2.789	-2.789	0.000	0.000	0.000	0.000
122	B	202	GLU	-1	-0.883	-0.930	8.548	25.760	25.760	0.000	0.000	0.000	0.000
123	B	203	LEU	0	0.032	0.017	11.837	-1.158	-1.158	0.000	0.000	0.000	0.000
124	B	204	GLN	0	-0.080	-0.036	15.226	-1.136	-1.136	0.000	0.000	0.000	0.000
125	B	205	ALA	0	0.057	0.029	15.901	0.727	0.727	0.000	0.000	0.000	0.000
126	B	206	PRO	0	-0.036	-0.003	15.143	-0.321	-0.321	0.000	0.000	0.000	0.000
127	B	207	PRO	0	-0.013	0.000	17.371	-0.547	-0.547	0.000	0.000	0.000	0.000
128	B	208	LEU	0	0.048	0.016	18.873	0.497	0.497	0.000	0.000	0.000	0.000
129	B	209	MET	0	-0.070	-0.034	14.267	-0.176	-0.176	0.000	0.000	0.000	0.000
130	B	210	GLY	0	0.001	0.002	19.618	-0.658	-0.658	0.000	0.000	0.000	0.000
131	B	211	THR	0	0.020	-0.015	15.854	0.721	0.721	0.000	0.000	0.000	0.000
132	B	212	VAL	0	-0.009	-0.007	17.291	-0.755	-0.755	0.000	0.000	0.000	0.000
133	B	213	VAL	0	0.049	0.029	16.632	0.909	0.909	0.000	0.000	0.000	0.000
134	B	214	MET	0	-0.047	-0.024	16.862	-0.925	-0.925	0.000	0.000	0.000	0.000
135	B	215	ALA	0	0.044	0.032	17.146	0.962	0.962	0.000	0.000	0.000	0.000
136	B	216	GLN	0	-0.018	0.000	18.338	-0.057	-0.057	0.000	0.000	0.000	0.000
137	B	217	GLY	0	0.083	0.024	20.611	0.156	0.156	0.000	0.000	0.000	0.000
138	B	218	HIS	0	0.007	0.004	24.025	-0.117	-0.117	0.000	0.000	0.000	0.000
139	B	219	ARG	1	0.877	0.918	27.215	-10.423	-10.423	0.000	0.000	0.000	0.000
140	B	220	ASN	0	-0.036	-0.023	29.100	-0.190	-0.190	0.000	0.000	0.000	0.000
141	B	221	CYS	0	-0.078	-0.018	28.324	-0.238	-0.238	0.000	0.000	0.000	0.000
142	B	222	GLY	0	0.036	0.012	30.997	-0.121	-0.121	0.000	0.000	0.000	0.000
143	B	223	GLU	-1	-0.819	-0.914	26.914	10.452	10.452	0.000	0.000	0.000	0.000
144	B	224	ASP	-1	-0.862	-0.925	30.277	9.071	9.071	0.000	0.000	0.000	0.000
145	B	225	TRP	0	-0.028	-0.006	24.815	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	226	PHE	0	-0.057	-0.054	21.518	0.176	0.176	0.000	0.000	0.000	0.000
147	B	227	ARG	1	0.954	0.970	25.846	-10.097	-10.097	0.000	0.000	0.000	0.000
148	B	228	PRO	0	0.055	0.034	25.323	0.506	0.506	0.000	0.000	0.000	0.000
149	B	229	LYS	1	0.851	0.925	22.757	-11.726	-11.726	0.000	0.000	0.000	0.000
150	B	230	LEU	0	0.043	0.013	23.554	0.517	0.517	0.000	0.000	0.000	0.000
151	B	231	ASN	0	-0.004	0.002	24.721	0.115	0.115	0.000	0.000	0.000	0.000
152	B	232	TYR	0	-0.041	-0.038	15.959	0.200	0.200	0.000	0.000	0.000	0.000
153	B	233	ARG	1	0.941	0.967	18.374	-13.713	-13.713	0.000	0.000	0.000	0.000
154	B	234	VAL	0	0.023	0.016	11.925	-0.228	-0.228	0.000	0.000	0.000	0.000
155	B	235	PRO	0	-0.021	-0.001	12.294	-0.042	-0.042	0.000	0.000	0.000	0.000
156	B	236	SER	0	0.017	0.011	11.754	1.272	1.272	0.000	0.000	0.000	0.000
157	B	237	ARG	1	0.843	0.903	10.668	-17.968	-17.968	0.000	0.000	0.000	0.000
158	B	238	GLY	0	-0.011	-0.013	9.608	-0.686	-0.686	0.000	0.000	0.000	0.000
159	B	239	HIS	0	-0.011	0.003	2.968	-3.125	-1.775	0.257	-0.630	-0.976	0.005
160	B	240	LYS	1	0.794	0.896	4.234	-25.880	-25.615	-0.001	-0.056	-0.209	0.000
161	B	241	LEU	0	0.044	0.011	2.436	-0.036	2.198	1.847	-1.696	-2.387	-0.014
162	B	242	THR	0	0.010	0.018	3.744	-5.888	-5.519	0.000	-0.087	-0.282	0.000
163	B	243	VAL	0	-0.008	0.015	6.157	4.448	4.448	0.000	0.000	0.000	0.000
164	B	244	THR	0	0.019	0.015	8.656	-1.874	-1.874	0.000	0.000	0.000	0.000
165	B	245	LEU	0	-0.040	-0.015	10.935	0.083	0.083	0.000	0.000	0.000	0.000
166	B	246	SER	0	0.023	0.004	14.320	-1.178	-1.178	0.000	0.000	0.000	0.000
167	B	247	CYS	0	-0.045	-0.040	16.892	-0.008	-0.008	0.000	0.000	0.000	0.000
168	B	248	GLY	0	0.035	0.034	18.963	-0.782	-0.782	0.000	0.000	0.000	0.000
169	B	249	ARG	1	0.930	0.978	20.699	-14.104	-14.104	0.000	0.000	0.000	0.000
170	B	250	PRO	0	0.018	0.010	21.430	0.661	0.661	0.000	0.000	0.000	0.000
171	B	251	SER	0	0.007	-0.002	22.528	0.418	0.418	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.013	-0.006	22.595	-0.639	-0.639	0.000	0.000	0.000	0.000
173	B	253	ARG	1	0.980	0.981	23.661	-10.387	-10.387	0.000	0.000	0.000	0.000
174	B	254	THR	0	0.053	0.015	22.765	0.400	0.400	0.000	0.000	0.000	0.000
175	B	255	THR	0	-0.063	-0.034	23.100	0.463	0.463	0.000	0.000	0.000	0.000
176	B	256	ALA	0	-0.011	0.007	22.766	-0.324	-0.324	0.000	0.000	0.000	0.000
177	B	257	TRP	0	-0.020	-0.021	20.462	-0.423	-0.423	0.000	0.000	0.000	0.000
178	B	258	GLU	-1	-0.842	-0.914	23.635	11.150	11.150	0.000	0.000	0.000	0.000
179	B	259	ASP	-1	-0.868	-0.915	26.120	10.186	10.186	0.000	0.000	0.000	0.000
180	B	260	TYR	0	-0.037	-0.014	22.918	-0.192	-0.192	0.000	0.000	0.000	0.000
181	B	261	ILE	0	-0.027	-0.002	23.312	0.152	0.152	0.000	0.000	0.000	0.000
182	B	262	TRP	0	0.020	-0.001	14.894	0.118	0.118	0.000	0.000	0.000	0.000
183	B	263	PHE	0	0.029	0.010	21.504	-0.691	-0.691	0.000	0.000	0.000	0.000
184	B	264	GLN	0	-0.031	-0.027	20.727	0.742	0.742	0.000	0.000	0.000	0.000
185	B	265	ALA	0	0.047	0.033	21.711	-0.584	-0.584	0.000	0.000	0.000	0.000
186	B	266	PRO	0	-0.085	-0.032	23.585	0.126	0.126	0.000	0.000	0.000	0.000
187	B	267	VAL	0	0.002	0.003	25.456	-0.284	-0.284	0.000	0.000	0.000	0.000
188	B	268	THR	0	-0.051	-0.011	21.389	0.586	0.586	0.000	0.000	0.000	0.000
189	B	269	PHE	0	0.051	0.022	19.770	-0.325	-0.325	0.000	0.000	0.000	0.000
190	B	270	LYS	1	0.866	0.922	21.190	-11.557	-11.557	0.000	0.000	0.000	0.000
191	B	271	GLY	0	0.033	0.029	21.343	-0.111	-0.111	0.000	0.000	0.000	0.000
192	B	272	PHE	0	-0.009	-0.019	21.992	-0.434	-0.434	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:54:CYM)