FMO DATABASE

FMODB ID: R52K8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2201822.88198
FMO2-HF: Nuclear repulsion	2123866.674089
FMO2-HF: Total energy	-77956.207891
FMO2-MP2: Total energy	-78177.862979

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.
-53.046	-46.541	4.871	-4.235	-7.142	0.024

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 : -0.771 / q_NPA : -0.845

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	0.041	0.018	3.846	-5.950	-3.384	-0.027	-0.870	-1.669	0.018
4	B	57	PRO	0	-0.010	0.009	5.690	-6.690	-6.690	0.000	0.000	0.000	0.000
5	B	58	VAL	0	-0.013	-0.026	9.198	-1.025	-1.025	0.000	0.000	0.000	0.000
6	B	59	VAL	0	0.030	0.029	12.220	-1.419	-1.419	0.000	0.000	0.000	0.000
7	B	60	PHE	0	0.008	-0.003	15.331	-0.408	-0.408	0.000	0.000	0.000	0.000
8	B	61	PRO	0	-0.047	-0.030	18.353	-0.079	-0.079	0.000	0.000	0.000	0.000
9	B	62	GLY	0	0.056	0.022	21.320	-0.779	-0.779	0.000	0.000	0.000	0.000
10	B	63	PRO	0	-0.006	0.008	22.164	0.814	0.814	0.000	0.000	0.000	0.000
11	B	64	VAL	0	0.024	-0.013	19.741	-0.254	-0.254	0.000	0.000	0.000	0.000
12	B	65	SER	0	0.042	0.028	23.198	0.001	0.001	0.000	0.000	0.000	0.000
13	B	66	GLN	0	0.090	0.048	23.023	0.779	0.779	0.000	0.000	0.000	0.000
14	B	67	GLU	-1	-0.903	-0.951	23.791	11.063	11.063	0.000	0.000	0.000	0.000
15	B	68	GLY	0	-0.031	-0.024	22.397	0.187	0.187	0.000	0.000	0.000	0.000
16	B	69	CYS	0	-0.042	-0.030	19.332	0.745	0.745	0.000	0.000	0.000	0.000
17	B	70	CYS	0	0.037	0.055	19.157	0.611	0.611	0.000	0.000	0.000	0.000
18	B	71	GLN	0	0.043	0.015	20.452	0.513	0.513	0.000	0.000	0.000	0.000
19	B	72	PHE	0	-0.039	-0.037	16.020	0.326	0.326	0.000	0.000	0.000	0.000
20	B	73	THR	0	0.018	0.001	15.892	1.176	1.176	0.000	0.000	0.000	0.000
21	B	74	CYS	0	-0.039	-0.013	16.723	0.174	0.174	0.000	0.000	0.000	0.000
22	B	75	GLU	-1	-0.819	-0.913	18.159	13.874	13.874	0.000	0.000	0.000	0.000
23	B	76	LEU	0	0.004	0.006	10.455	0.374	0.374	0.000	0.000	0.000	0.000
24	B	77	LEU	0	0.018	0.013	13.925	0.599	0.599	0.000	0.000	0.000	0.000
25	B	78	LYS	1	0.764	0.859	15.818	-13.113	-13.113	0.000	0.000	0.000	0.000
26	B	79	HIS	0	-0.011	0.000	12.361	-1.034	-1.034	0.000	0.000	0.000	0.000
27	B	80	ILE	0	0.023	0.009	10.311	0.036	0.036	0.000	0.000	0.000	0.000
28	B	81	MET	0	-0.058	0.000	13.010	-0.468	-0.468	0.000	0.000	0.000	0.000
29	B	82	TYR	0	0.007	0.013	16.355	-0.472	-0.472	0.000	0.000	0.000	0.000
30	B	83	GLN	0	0.017	0.015	12.376	-1.135	-1.135	0.000	0.000	0.000	0.000
31	B	84	ARG	1	0.823	0.895	10.057	-21.371	-21.371	0.000	0.000	0.000	0.000
32	B	85	GLN	0	-0.023	-0.029	14.028	-1.146	-1.146	0.000	0.000	0.000	0.000
33	B	86	GLN	0	-0.030	-0.021	16.462	-1.293	-1.293	0.000	0.000	0.000	0.000
34	B	87	LEU	0	0.020	0.012	19.168	-0.745	-0.745	0.000	0.000	0.000	0.000
35	B	88	PRO	0	-0.012	0.002	20.671	0.410	0.410	0.000	0.000	0.000	0.000
36	B	89	LEU	0	-0.001	-0.007	22.776	-0.041	-0.041	0.000	0.000	0.000	0.000
37	B	90	PRO	0	0.022	0.011	20.485	0.141	0.141	0.000	0.000	0.000	0.000
38	B	91	TYR	0	0.061	0.033	21.232	-0.546	-0.546	0.000	0.000	0.000	0.000
39	B	92	GLU	-1	-0.763	-0.897	23.135	11.373	11.373	0.000	0.000	0.000	0.000
40	B	93	GLN	0	-0.073	-0.049	24.731	-0.593	-0.593	0.000	0.000	0.000	0.000
41	B	94	LEU	0	-0.001	0.007	24.181	-0.440	-0.440	0.000	0.000	0.000	0.000
42	B	95	LYS	1	0.824	0.929	27.190	-10.755	-10.755	0.000	0.000	0.000	0.000
43	B	96	HIS	1	0.878	0.961	29.237	-10.265	-10.265	0.000	0.000	0.000	0.000
44	B	124	CYS	0	0.007	-0.011	29.082	-0.093	-0.093	0.000	0.000	0.000	0.000
45	B	125	GLN	0	0.018	0.007	29.344	0.049	0.049	0.000	0.000	0.000	0.000
46	B	126	GLN	0	0.045	0.024	30.434	0.003	0.003	0.000	0.000	0.000	0.000
47	B	127	ALA	0	0.019	0.007	25.606	0.095	0.095	0.000	0.000	0.000	0.000
48	B	128	LEU	0	0.009	0.009	25.866	0.390	0.390	0.000	0.000	0.000	0.000
49	B	129	ALA	0	0.048	0.020	26.854	0.194	0.194	0.000	0.000	0.000	0.000
50	B	130	GLU	-1	-0.866	-0.926	25.325	10.558	10.558	0.000	0.000	0.000	0.000
51	B	131	LEU	0	-0.035	-0.018	20.237	0.302	0.302	0.000	0.000	0.000	0.000
52	B	132	GLU	-1	-0.853	-0.930	24.015	10.439	10.439	0.000	0.000	0.000	0.000
53	B	133	SER	0	-0.067	-0.025	26.686	-0.008	-0.008	0.000	0.000	0.000	0.000
54	B	134	VAL	0	-0.021	-0.031	20.726	0.110	0.110	0.000	0.000	0.000	0.000
55	B	135	LEU	0	-0.047	-0.023	20.382	0.299	0.299	0.000	0.000	0.000	0.000
56	B	136	SER	0	0.020	0.007	23.435	0.036	0.036	0.000	0.000	0.000	0.000
57	B	137	HIS	1	0.842	0.905	26.011	-10.359	-10.359	0.000	0.000	0.000	0.000
58	B	138	LEU	0	-0.033	-0.015	19.576	0.237	0.237	0.000	0.000	0.000	0.000
59	B	139	GLU	-1	-0.864	-0.939	23.469	11.289	11.289	0.000	0.000	0.000	0.000
60	B	140	ASP	-1	-0.836	-0.894	26.072	9.911	9.911	0.000	0.000	0.000	0.000
61	B	141	PHE	0	-0.031	-0.019	21.851	-0.014	-0.014	0.000	0.000	0.000	0.000
62	B	142	PHE	0	-0.001	-0.040	19.088	0.160	0.160	0.000	0.000	0.000	0.000
63	B	143	ALA	0	-0.037	0.004	25.134	-0.080	-0.080	0.000	0.000	0.000	0.000
64	B	144	ARG	1	0.789	0.924	28.322	-10.010	-10.010	0.000	0.000	0.000	0.000
65	B	145	THR	0	-0.043	-0.042	24.807	-0.269	-0.269	0.000	0.000	0.000	0.000
66	B	146	LEU	0	-0.015	0.010	23.952	0.362	0.362	0.000	0.000	0.000	0.000
67	B	147	VAL	0	0.040	0.028	18.760	-0.099	-0.099	0.000	0.000	0.000	0.000
68	B	148	PRO	0	-0.039	-0.002	18.591	0.655	0.655	0.000	0.000	0.000	0.000
69	B	149	ARG	1	0.855	0.890	12.137	-20.561	-20.561	0.000	0.000	0.000	0.000
70	B	150	VAL	0	0.009	0.008	14.130	-1.359	-1.359	0.000	0.000	0.000	0.000
71	B	151	LEU	0	-0.031	-0.007	10.957	1.656	1.656	0.000	0.000	0.000	0.000
72	B	152	ILE	0	0.020	0.007	11.776	-1.682	-1.682	0.000	0.000	0.000	0.000
73	B	153	LEU	0	-0.006	-0.006	11.532	1.452	1.452	0.000	0.000	0.000	0.000
74	B	154	LEU	0	0.027	0.019	11.565	-1.231	-1.231	0.000	0.000	0.000	0.000
75	B	155	GLY	0	0.072	0.015	14.788	0.393	0.393	0.000	0.000	0.000	0.000
76	B	156	GLY	0	-0.038	-0.013	17.186	0.418	0.418	0.000	0.000	0.000	0.000
77	B	157	ASN	0	0.017	-0.005	18.397	-0.394	-0.394	0.000	0.000	0.000	0.000
78	B	158	ALA	0	0.086	0.027	17.202	0.661	0.661	0.000	0.000	0.000	0.000
79	B	159	LEU	0	0.017	0.024	16.676	0.714	0.714	0.000	0.000	0.000	0.000
80	B	160	SER	0	-0.045	-0.021	16.024	0.774	0.774	0.000	0.000	0.000	0.000
81	B	161	PRO	0	0.028	0.055	12.659	-0.859	-0.859	0.000	0.000	0.000	0.000
82	B	162	LYS	1	0.893	0.938	14.535	-15.582	-15.582	0.000	0.000	0.000	0.000
83	B	163	GLU	-1	-0.795	-0.863	9.393	23.368	23.368	0.000	0.000	0.000	0.000
84	B	164	PHE	0	-0.025	-0.015	8.826	-1.637	-1.637	0.000	0.000	0.000	0.000
85	B	165	TYR	0	0.057	0.012	6.401	3.087	3.087	0.000	0.000	0.000	0.000
86	B	166	GLU	-1	-0.836	-0.905	7.383	22.545	22.545	0.000	0.000	0.000	0.000
87	B	167	LEU	0	-0.011	0.002	8.614	2.391	2.391	0.000	0.000	0.000	0.000
88	B	168	ASP	-1	-0.798	-0.869	11.125	21.801	21.801	0.000	0.000	0.000	0.000
89	B	169	LEU	0	0.026	0.003	12.909	0.447	0.447	0.000	0.000	0.000	0.000
90	B	170	SER	0	-0.053	-0.047	15.190	-1.352	-1.352	0.000	0.000	0.000	0.000
91	B	171	LEU	0	-0.010	0.001	14.730	-0.921	-0.921	0.000	0.000	0.000	0.000
92	B	172	LEU	0	-0.027	-0.012	17.328	-0.348	-0.348	0.000	0.000	0.000	0.000
93	B	173	ALA	0	-0.030	-0.027	20.148	-0.414	-0.414	0.000	0.000	0.000	0.000
94	B	174	PRO	0	0.001	-0.007	23.984	-0.038	-0.038	0.000	0.000	0.000	0.000
95	B	175	TYR	0	0.027	0.027	25.780	-0.417	-0.417	0.000	0.000	0.000	0.000
96	B	176	SER	0	-0.069	-0.042	25.250	0.091	0.091	0.000	0.000	0.000	0.000
97	B	177	VAL	0	0.004	-0.006	27.811	-0.192	-0.192	0.000	0.000	0.000	0.000
98	B	178	ASP	-1	-0.846	-0.915	29.506	10.435	10.435	0.000	0.000	0.000	0.000
99	B	179	GLN	0	-0.082	-0.033	25.178	0.706	0.706	0.000	0.000	0.000	0.000
100	B	180	SER	0	0.032	0.015	27.806	-0.403	-0.403	0.000	0.000	0.000	0.000
101	B	181	LEU	0	-0.057	-0.018	22.139	-0.072	-0.072	0.000	0.000	0.000	0.000
102	B	182	SER	0	0.072	0.024	25.330	0.140	0.140	0.000	0.000	0.000	0.000
103	B	183	THR	0	0.109	0.049	21.802	0.554	0.554	0.000	0.000	0.000	0.000
104	B	184	ALA	0	0.042	0.026	21.197	0.674	0.674	0.000	0.000	0.000	0.000
105	B	185	ALA	0	-0.045	-0.015	21.461	0.414	0.414	0.000	0.000	0.000	0.000
106	B	186	CYS	0	-0.029	-0.011	18.721	0.753	0.753	0.000	0.000	0.000	0.000
107	B	187	LEU	0	0.066	0.029	16.897	1.228	1.228	0.000	0.000	0.000	0.000
108	B	188	ARG	1	0.913	0.962	16.078	-12.746	-12.746	0.000	0.000	0.000	0.000
109	B	189	ARG	1	0.843	0.923	15.186	-17.784	-17.784	0.000	0.000	0.000	0.000
110	B	190	LEU	0	0.029	0.019	12.195	1.439	1.439	0.000	0.000	0.000	0.000
111	B	191	PHE	0	0.028	0.000	11.307	2.012	2.012	0.000	0.000	0.000	0.000
112	B	192	ARG	1	0.950	0.979	11.789	-19.065	-19.065	0.000	0.000	0.000	0.000
113	B	193	ALA	0	-0.011	-0.005	9.500	0.794	0.794	0.000	0.000	0.000	0.000
114	B	194	ILE	0	0.017	0.003	7.045	3.120	3.120	0.000	0.000	0.000	0.000
115	B	195	PHE	0	-0.035	-0.014	7.412	1.963	1.963	0.000	0.000	0.000	0.000
116	B	196	MET	0	-0.078	-0.052	9.609	-1.052	-1.052	0.000	0.000	0.000	0.000
117	B	197	ALA	0	-0.011	0.008	3.884	0.591	0.774	0.001	-0.038	-0.146	0.000
118	B	198	ASP	-1	-0.885	-0.925	4.878	33.756	33.826	-0.001	-0.001	-0.068	0.000
119	B	199	ALA	0	0.007	0.012	5.817	-0.262	-0.262	0.000	0.000	0.000	0.000
120	B	200	PHE	0	-0.074	-0.060	6.691	-3.312	-3.312	0.000	0.000	0.000	0.000
121	B	201	SER	0	-0.009	0.013	8.538	-2.475	-2.475	0.000	0.000	0.000	0.000
122	B	202	GLU	-1	-0.857	-0.925	8.496	24.914	24.914	0.000	0.000	0.000	0.000
123	B	203	LEU	0	0.022	0.001	11.881	-1.277	-1.277	0.000	0.000	0.000	0.000
124	B	204	GLN	0	-0.096	-0.032	14.965	-1.244	-1.244	0.000	0.000	0.000	0.000
125	B	205	ALA	0	0.060	0.030	15.464	0.715	0.715	0.000	0.000	0.000	0.000
126	B	206	PRO	0	-0.037	0.000	14.752	-0.359	-0.359	0.000	0.000	0.000	0.000
127	B	207	PRO	0	0.011	0.002	16.933	-0.626	-0.626	0.000	0.000	0.000	0.000
128	B	208	LEU	0	0.023	0.013	18.794	0.488	0.488	0.000	0.000	0.000	0.000
129	B	209	MET	0	-0.044	-0.008	14.240	-0.445	-0.445	0.000	0.000	0.000	0.000
130	B	210	GLY	0	0.019	0.016	19.642	-0.613	-0.613	0.000	0.000	0.000	0.000
131	B	211	THR	0	-0.001	-0.030	15.578	0.671	0.671	0.000	0.000	0.000	0.000
132	B	212	VAL	0	-0.027	-0.004	17.318	-0.732	-0.732	0.000	0.000	0.000	0.000
133	B	213	VAL	0	0.040	0.019	16.482	0.914	0.914	0.000	0.000	0.000	0.000
134	B	214	MET	0	-0.049	-0.022	16.679	-0.953	-0.953	0.000	0.000	0.000	0.000
135	B	215	ALA	0	0.045	0.031	16.837	1.010	1.010	0.000	0.000	0.000	0.000
136	B	216	GLN	0	-0.017	-0.016	17.734	0.293	0.293	0.000	0.000	0.000	0.000
137	B	217	GLY	0	0.069	0.014	20.401	0.133	0.133	0.000	0.000	0.000	0.000
138	B	218	HIS	0	-0.021	-0.009	23.920	-0.123	-0.123	0.000	0.000	0.000	0.000
139	B	219	ARG	1	0.873	0.916	27.245	-10.662	-10.662	0.000	0.000	0.000	0.000
140	B	220	ASN	0	-0.014	-0.012	29.153	-0.181	-0.181	0.000	0.000	0.000	0.000
141	B	221	CYS	0	-0.084	-0.026	28.230	-0.238	-0.238	0.000	0.000	0.000	0.000
142	B	222	GLY	0	0.029	0.009	30.937	-0.083	-0.083	0.000	0.000	0.000	0.000
143	B	223	GLU	-1	-0.813	-0.907	26.812	10.495	10.495	0.000	0.000	0.000	0.000
144	B	224	ASP	-1	-0.885	-0.934	30.211	9.183	9.183	0.000	0.000	0.000	0.000
145	B	225	TRP	0	-0.014	-0.002	24.668	-0.019	-0.019	0.000	0.000	0.000	0.000
146	B	226	PHE	0	-0.022	-0.043	20.996	0.229	0.229	0.000	0.000	0.000	0.000
147	B	227	ARG	1	0.975	0.985	26.034	-10.170	-10.170	0.000	0.000	0.000	0.000
148	B	228	PRO	0	0.035	0.019	25.356	0.519	0.519	0.000	0.000	0.000	0.000
149	B	229	LYS	1	0.819	0.894	22.859	-12.066	-12.066	0.000	0.000	0.000	0.000
150	B	230	LEU	0	0.048	0.019	23.656	0.528	0.528	0.000	0.000	0.000	0.000
151	B	231	ASN	0	0.004	0.007	24.913	0.199	0.199	0.000	0.000	0.000	0.000
152	B	232	TYR	0	-0.022	-0.031	15.958	0.220	0.220	0.000	0.000	0.000	0.000
153	B	233	ARG	1	0.927	0.958	18.158	-14.026	-14.026	0.000	0.000	0.000	0.000
154	B	234	VAL	0	0.045	0.029	11.695	-0.391	-0.391	0.000	0.000	0.000	0.000
155	B	235	PRO	0	-0.025	0.001	12.479	-0.145	-0.145	0.000	0.000	0.000	0.000
156	B	236	SER	0	-0.002	0.002	11.680	1.546	1.546	0.000	0.000	0.000	0.000
157	B	237	ARG	1	0.844	0.904	10.630	-18.011	-18.011	0.000	0.000	0.000	0.000
158	B	238	GLY	0	-0.005	-0.009	9.872	-1.021	-1.021	0.000	0.000	0.000	0.000
159	B	239	HIS	0	-0.025	-0.015	2.785	-4.980	-3.667	0.762	-0.781	-1.294	0.010
160	B	240	LYS	1	0.780	0.881	4.211	-26.950	-26.688	0.000	-0.071	-0.191	0.000
161	B	241	LEU	0	0.032	0.017	2.240	-0.475	1.397	4.123	-2.558	-3.437	-0.005
162	B	242	THR	0	-0.013	0.007	3.265	-7.011	-6.712	0.014	0.096	-0.409	0.001
163	B	243	VAL	0	-0.014	0.000	5.753	4.696	4.636	-0.001	-0.012	0.072	0.000
164	B	244	THR	0	0.005	-0.004	8.405	-2.263	-2.263	0.000	0.000	0.000	0.000
165	B	245	LEU	0	-0.043	-0.019	10.773	0.003	0.003	0.000	0.000	0.000	0.000
166	B	246	SER	0	0.017	-0.002	13.850	-0.959	-0.959	0.000	0.000	0.000	0.000
167	B	247	CYS	0	-0.046	-0.030	16.543	-0.113	-0.113	0.000	0.000	0.000	0.000
168	B	248	GLY	0	0.026	0.022	18.831	-0.830	-0.830	0.000	0.000	0.000	0.000
169	B	249	ARG	1	0.925	0.974	20.528	-14.121	-14.121	0.000	0.000	0.000	0.000
170	B	250	PRO	0	0.021	0.021	21.307	0.643	0.643	0.000	0.000	0.000	0.000
171	B	251	SER	0	0.001	-0.006	22.502	0.263	0.263	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.005	-0.006	22.252	-0.567	-0.567	0.000	0.000	0.000	0.000
173	B	253	ARG	1	0.978	0.987	23.831	-10.614	-10.614	0.000	0.000	0.000	0.000
174	B	254	THR	0	0.040	0.008	22.338	0.482	0.482	0.000	0.000	0.000	0.000
175	B	255	THR	0	-0.034	-0.024	22.804	0.378	0.378	0.000	0.000	0.000	0.000
176	B	256	ALA	0	-0.040	-0.023	22.930	-0.267	-0.267	0.000	0.000	0.000	0.000
177	B	257	TRP	0	0.003	0.002	20.115	-0.312	-0.312	0.000	0.000	0.000	0.000
178	B	258	GLU	-1	-0.853	-0.911	23.482	11.412	11.412	0.000	0.000	0.000	0.000
179	B	259	ASP	-1	-0.827	-0.903	25.812	10.324	10.324	0.000	0.000	0.000	0.000
180	B	260	TYR	0	-0.054	-0.014	22.624	-0.228	-0.228	0.000	0.000	0.000	0.000
181	B	261	ILE	0	0.010	0.026	22.560	0.621	0.621	0.000	0.000	0.000	0.000
182	B	262	TRP	0	0.030	0.010	14.827	0.155	0.155	0.000	0.000	0.000	0.000
183	B	263	PHE	0	0.010	0.003	21.521	-0.709	-0.709	0.000	0.000	0.000	0.000
184	B	264	GLN	0	-0.028	-0.021	20.603	0.788	0.788	0.000	0.000	0.000	0.000
185	B	265	ALA	0	0.060	0.042	21.463	-0.572	-0.572	0.000	0.000	0.000	0.000
186	B	266	PRO	0	-0.088	-0.028	23.303	0.096	0.096	0.000	0.000	0.000	0.000
187	B	267	VAL	0	-0.001	0.005	25.254	-0.321	-0.321	0.000	0.000	0.000	0.000
188	B	268	THR	0	-0.042	-0.026	20.959	0.603	0.603	0.000	0.000	0.000	0.000
189	B	269	PHE	0	0.051	0.028	19.474	-0.359	-0.359	0.000	0.000	0.000	0.000
190	B	270	LYS	1	0.828	0.894	21.119	-11.518	-11.518	0.000	0.000	0.000	0.000
191	B	271	GLY	0	0.027	0.034	20.857	-0.224	-0.224	0.000	0.000	0.000	0.000
192	B	272	PHE	0	0.015	-0.014	21.765	-0.340	-0.340	0.000	0.000	0.000	0.000

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