FMO DATABASE

FMODB ID: 662RZ

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	OptH
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	-2200801.609796
FMO2-HF: Nuclear repulsion	2122846.927722
FMO2-HF: Total energy	-77954.682073
FMO2-MP2: Total energy	-78176.531585

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.
-41.975	-34.193	1.967	-3.917	-5.831	0.004

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 : -0.839 / q_NPA : -0.906

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	0.036	0.012	3.813	-3.887	-0.858	0.021	-1.328	-1.722	0.012
4	B	57	PRO	0	-0.007	0.019	6.015	-6.969	-6.942	-0.001	-0.006	-0.020	0.000
5	B	58	VAL	0	-0.001	-0.012	9.355	-0.547	-0.547	0.000	0.000	0.000	0.000
6	B	59	VAL	0	-0.004	-0.004	12.405	-1.059	-1.059	0.000	0.000	0.000	0.000
7	B	60	PHE	0	-0.034	-0.024	15.421	-0.496	-0.496	0.000	0.000	0.000	0.000
8	B	61	PRO	0	-0.051	-0.031	18.547	-0.142	-0.142	0.000	0.000	0.000	0.000
9	B	62	GLY	0	0.060	0.021	21.118	-0.742	-0.742	0.000	0.000	0.000	0.000
10	B	63	PRO	0	0.018	0.000	22.229	0.820	0.820	0.000	0.000	0.000	0.000
11	B	64	VAL	0	0.058	0.015	19.788	-0.273	-0.273	0.000	0.000	0.000	0.000
12	B	65	SER	0	-0.025	-0.018	23.327	-0.186	-0.186	0.000	0.000	0.000	0.000
13	B	66	GLN	0	0.053	0.029	23.254	0.629	0.629	0.000	0.000	0.000	0.000
14	B	67	GLU	-1	-0.871	-0.933	24.472	10.799	10.799	0.000	0.000	0.000	0.000
15	B	68	GLY	0	-0.046	-0.032	22.797	0.259	0.259	0.000	0.000	0.000	0.000
16	B	69	CYS	0	-0.011	-0.004	19.725	0.712	0.712	0.000	0.000	0.000	0.000
17	B	70	CYS	0	0.032	0.055	19.584	0.699	0.699	0.000	0.000	0.000	0.000
18	B	71	GLN	0	0.089	0.029	21.053	0.498	0.498	0.000	0.000	0.000	0.000
19	B	72	PHE	0	-0.031	-0.027	16.041	0.413	0.413	0.000	0.000	0.000	0.000
20	B	73	THR	0	0.009	0.003	16.246	1.141	1.141	0.000	0.000	0.000	0.000
21	B	74	CYS	0	-0.018	-0.018	17.047	0.376	0.376	0.000	0.000	0.000	0.000
22	B	75	GLU	-1	-0.842	-0.902	17.846	14.183	14.183	0.000	0.000	0.000	0.000
23	B	76	LEU	0	0.004	0.008	10.593	0.498	0.498	0.000	0.000	0.000	0.000
24	B	77	LEU	0	-0.012	-0.007	14.438	0.478	0.478	0.000	0.000	0.000	0.000
25	B	78	LYS	1	0.840	0.904	16.178	-13.209	-13.209	0.000	0.000	0.000	0.000
26	B	79	HIS	0	-0.004	0.004	11.760	-1.168	-1.168	0.000	0.000	0.000	0.000
27	B	80	ILE	0	0.022	0.014	10.647	0.176	0.176	0.000	0.000	0.000	0.000
28	B	81	MET	0	-0.080	-0.022	13.589	-0.526	-0.526	0.000	0.000	0.000	0.000
29	B	82	TYR	0	-0.004	0.006	16.865	-0.900	-0.900	0.000	0.000	0.000	0.000
30	B	83	GLN	0	0.032	0.020	12.680	-1.403	-1.403	0.000	0.000	0.000	0.000
31	B	84	ARG	1	0.805	0.859	10.570	-21.350	-21.350	0.000	0.000	0.000	0.000
32	B	85	GLN	0	-0.033	-0.027	14.599	-1.335	-1.335	0.000	0.000	0.000	0.000
33	B	86	GLN	0	-0.004	0.001	16.855	-1.329	-1.329	0.000	0.000	0.000	0.000
34	B	87	LEU	0	0.012	0.000	19.560	-0.784	-0.784	0.000	0.000	0.000	0.000
35	B	88	PRO	0	0.003	0.014	21.246	0.436	0.436	0.000	0.000	0.000	0.000
36	B	89	LEU	0	0.018	0.002	23.206	-0.049	-0.049	0.000	0.000	0.000	0.000
37	B	90	PRO	0	0.012	0.012	20.574	0.066	0.066	0.000	0.000	0.000	0.000
38	B	91	TYR	0	0.087	0.024	21.529	-0.629	-0.629	0.000	0.000	0.000	0.000
39	B	92	GLU	-1	-0.846	-0.936	23.482	11.190	11.190	0.000	0.000	0.000	0.000
40	B	93	GLN	0	-0.064	-0.046	24.099	-0.665	-0.665	0.000	0.000	0.000	0.000
41	B	94	LEU	0	-0.031	-0.011	25.050	-0.448	-0.448	0.000	0.000	0.000	0.000
42	B	95	LYS	1	0.902	0.978	27.568	-10.824	-10.824	0.000	0.000	0.000	0.000
43	B	96	HIS	1	0.904	0.979	29.679	-10.269	-10.269	0.000	0.000	0.000	0.000
44	B	124	CYS	0	-0.012	-0.014	29.668	-0.053	-0.053	0.000	0.000	0.000	0.000
45	B	125	GLN	0	0.063	0.017	30.304	0.030	0.030	0.000	0.000	0.000	0.000
46	B	126	GLN	0	0.013	0.015	31.516	-0.078	-0.078	0.000	0.000	0.000	0.000
47	B	127	ALA	0	0.015	-0.002	26.024	0.073	0.073	0.000	0.000	0.000	0.000
48	B	128	LEU	0	0.020	0.009	26.341	0.428	0.428	0.000	0.000	0.000	0.000
49	B	129	ALA	0	0.072	0.037	27.740	0.167	0.167	0.000	0.000	0.000	0.000
50	B	130	GLU	-1	-0.932	-0.965	25.394	10.750	10.750	0.000	0.000	0.000	0.000
51	B	131	LEU	0	-0.013	-0.010	20.681	0.257	0.257	0.000	0.000	0.000	0.000
52	B	132	GLU	-1	-0.944	-0.982	24.594	10.049	10.049	0.000	0.000	0.000	0.000
53	B	133	SER	0	-0.006	0.019	27.252	-0.039	-0.039	0.000	0.000	0.000	0.000
54	B	134	VAL	0	0.005	-0.005	21.018	0.074	0.074	0.000	0.000	0.000	0.000
55	B	135	LEU	0	-0.060	-0.039	21.062	0.235	0.235	0.000	0.000	0.000	0.000
56	B	136	SER	0	0.070	0.040	24.199	0.006	0.006	0.000	0.000	0.000	0.000
57	B	137	HIS	1	0.925	0.959	26.129	-10.378	-10.378	0.000	0.000	0.000	0.000
58	B	138	LEU	0	-0.053	-0.031	19.763	0.189	0.189	0.000	0.000	0.000	0.000
59	B	139	GLU	-1	-0.947	-0.986	23.966	11.426	11.426	0.000	0.000	0.000	0.000
60	B	140	ASP	-1	-0.880	-0.928	26.515	9.841	9.841	0.000	0.000	0.000	0.000
61	B	141	PHE	0	-0.028	-0.020	22.035	-0.051	-0.051	0.000	0.000	0.000	0.000
62	B	142	PHE	0	-0.024	-0.049	19.299	0.212	0.212	0.000	0.000	0.000	0.000
63	B	143	ALA	0	-0.035	0.002	25.504	-0.089	-0.089	0.000	0.000	0.000	0.000
64	B	144	ARG	1	0.871	0.960	28.511	-9.702	-9.702	0.000	0.000	0.000	0.000
65	B	145	THR	0	-0.020	-0.030	25.035	-0.257	-0.257	0.000	0.000	0.000	0.000
66	B	146	LEU	0	-0.006	0.010	24.057	0.366	0.366	0.000	0.000	0.000	0.000
67	B	147	VAL	0	0.039	0.029	18.770	-0.073	-0.073	0.000	0.000	0.000	0.000
68	B	148	PRO	0	-0.029	0.002	18.702	0.537	0.537	0.000	0.000	0.000	0.000
69	B	149	ARG	1	0.860	0.882	11.910	-19.780	-19.780	0.000	0.000	0.000	0.000
70	B	150	VAL	0	0.008	0.008	14.205	-1.257	-1.257	0.000	0.000	0.000	0.000
71	B	151	LEU	0	-0.030	-0.018	11.186	1.478	1.478	0.000	0.000	0.000	0.000
72	B	152	ILE	0	0.023	0.018	12.032	-1.566	-1.566	0.000	0.000	0.000	0.000
73	B	153	LEU	0	-0.009	-0.009	11.697	1.458	1.458	0.000	0.000	0.000	0.000
74	B	154	LEU	0	0.026	0.013	12.153	-1.187	-1.187	0.000	0.000	0.000	0.000
75	B	155	GLY	0	0.045	0.006	14.664	0.450	0.450	0.000	0.000	0.000	0.000
76	B	156	GLY	0	-0.034	-0.010	17.086	0.331	0.331	0.000	0.000	0.000	0.000
77	B	157	ASN	0	0.004	-0.014	18.544	-0.145	-0.145	0.000	0.000	0.000	0.000
78	B	158	ALA	0	0.101	0.036	17.337	0.586	0.586	0.000	0.000	0.000	0.000
79	B	159	LEU	0	-0.019	0.024	16.609	0.699	0.699	0.000	0.000	0.000	0.000
80	B	160	SER	0	-0.031	-0.014	16.212	0.862	0.862	0.000	0.000	0.000	0.000
81	B	161	PRO	0	0.042	0.057	12.602	-0.697	-0.697	0.000	0.000	0.000	0.000
82	B	162	LYS	1	0.843	0.909	14.023	-15.366	-15.366	0.000	0.000	0.000	0.000
83	B	163	GLU	-1	-0.780	-0.801	9.250	22.890	22.890	0.000	0.000	0.000	0.000
84	B	164	PHE	0	-0.023	-0.016	8.595	-1.631	-1.631	0.000	0.000	0.000	0.000
85	B	165	TYR	0	0.029	-0.025	7.218	2.814	2.814	0.000	0.000	0.000	0.000
86	B	166	GLU	-1	-0.804	-0.869	7.613	21.653	21.653	0.000	0.000	0.000	0.000
87	B	167	LEU	0	-0.026	-0.001	8.910	2.255	2.255	0.000	0.000	0.000	0.000
88	B	168	ASP	-1	-0.858	-0.928	11.519	20.549	20.549	0.000	0.000	0.000	0.000
89	B	169	LEU	0	0.006	-0.021	13.047	0.572	0.572	0.000	0.000	0.000	0.000
90	B	170	SER	0	-0.037	-0.034	15.770	-1.238	-1.238	0.000	0.000	0.000	0.000
91	B	171	LEU	0	-0.033	-0.013	15.067	-1.017	-1.017	0.000	0.000	0.000	0.000
92	B	172	LEU	0	-0.020	-0.010	17.900	-0.458	-0.458	0.000	0.000	0.000	0.000
93	B	173	ALA	0	-0.066	-0.033	20.374	-0.440	-0.440	0.000	0.000	0.000	0.000
94	B	174	PRO	0	0.034	0.014	24.182	0.077	0.077	0.000	0.000	0.000	0.000
95	B	175	TYR	0	-0.001	0.001	25.852	-0.502	-0.502	0.000	0.000	0.000	0.000
96	B	176	SER	0	-0.054	-0.031	25.902	0.079	0.079	0.000	0.000	0.000	0.000
97	B	177	VAL	0	-0.020	-0.016	28.125	-0.100	-0.100	0.000	0.000	0.000	0.000
98	B	178	ASP	-1	-0.832	-0.918	29.980	10.137	10.137	0.000	0.000	0.000	0.000
99	B	179	GLN	0	-0.083	-0.017	24.829	0.689	0.689	0.000	0.000	0.000	0.000
100	B	180	SER	0	0.003	0.011	27.833	-0.225	-0.225	0.000	0.000	0.000	0.000
101	B	181	LEU	0	-0.018	-0.017	21.978	-0.058	-0.058	0.000	0.000	0.000	0.000
102	B	182	SER	0	0.063	0.025	25.724	0.181	0.181	0.000	0.000	0.000	0.000
103	B	183	THR	0	0.085	0.035	22.208	0.580	0.580	0.000	0.000	0.000	0.000
104	B	184	ALA	0	0.035	0.024	21.528	0.684	0.684	0.000	0.000	0.000	0.000
105	B	185	ALA	0	-0.027	-0.017	21.343	0.587	0.587	0.000	0.000	0.000	0.000
106	B	186	CYS	0	-0.030	-0.010	19.091	0.828	0.828	0.000	0.000	0.000	0.000
107	B	187	LEU	0	0.057	0.026	17.264	1.334	1.334	0.000	0.000	0.000	0.000
108	B	188	ARG	1	0.967	0.987	16.353	-12.925	-12.925	0.000	0.000	0.000	0.000
109	B	189	ARG	1	0.888	0.965	15.221	-18.316	-18.316	0.000	0.000	0.000	0.000
110	B	190	LEU	0	0.017	0.007	11.988	1.539	1.539	0.000	0.000	0.000	0.000
111	B	191	PHE	0	0.021	-0.008	11.478	2.193	2.193	0.000	0.000	0.000	0.000
112	B	192	ARG	1	0.928	0.964	12.196	-19.370	-19.370	0.000	0.000	0.000	0.000
113	B	193	ALA	0	-0.014	-0.008	9.747	0.799	0.799	0.000	0.000	0.000	0.000
114	B	194	ILE	0	0.026	0.018	7.126	3.719	3.719	0.000	0.000	0.000	0.000
115	B	195	PHE	0	-0.026	-0.008	7.586	2.189	2.189	0.000	0.000	0.000	0.000
116	B	196	MET	0	-0.071	-0.044	9.595	-0.713	-0.713	0.000	0.000	0.000	0.000
117	B	197	ALA	0	-0.009	0.010	4.200	-0.639	-0.249	0.032	-0.171	-0.252	0.002
118	B	198	ASP	-1	-0.948	-0.967	5.079	37.983	38.095	0.000	-0.009	-0.103	0.000
119	B	199	ALA	0	0.008	0.014	5.384	1.060	1.060	0.000	0.000	0.000	0.000
120	B	200	PHE	0	-0.092	-0.073	6.188	-3.896	-3.896	0.000	0.000	0.000	0.000
121	B	201	SER	0	0.059	0.055	7.440	-3.248	-3.248	0.000	0.000	0.000	0.000
122	B	202	GLU	-1	-0.893	-0.948	8.432	26.746	26.746	0.000	0.000	0.000	0.000
123	B	203	LEU	0	0.034	0.016	11.754	-1.189	-1.189	0.000	0.000	0.000	0.000
124	B	204	GLN	0	-0.072	-0.025	15.157	-1.118	-1.118	0.000	0.000	0.000	0.000
125	B	205	ALA	0	0.043	0.021	15.975	0.752	0.752	0.000	0.000	0.000	0.000
126	B	206	PRO	0	-0.036	-0.010	15.013	-0.317	-0.317	0.000	0.000	0.000	0.000
127	B	207	PRO	0	-0.010	0.005	17.421	-0.553	-0.553	0.000	0.000	0.000	0.000
128	B	208	LEU	0	0.043	0.016	18.903	0.507	0.507	0.000	0.000	0.000	0.000
129	B	209	MET	0	-0.090	-0.041	14.242	-0.259	-0.259	0.000	0.000	0.000	0.000
130	B	210	GLY	0	-0.004	0.002	19.619	-0.653	-0.653	0.000	0.000	0.000	0.000
131	B	211	THR	0	0.026	-0.009	15.982	0.770	0.770	0.000	0.000	0.000	0.000
132	B	212	VAL	0	-0.007	-0.007	17.248	-0.748	-0.748	0.000	0.000	0.000	0.000
133	B	213	VAL	0	0.049	0.026	16.580	0.909	0.909	0.000	0.000	0.000	0.000
134	B	214	MET	0	-0.046	-0.024	16.766	-0.878	-0.878	0.000	0.000	0.000	0.000
135	B	215	ALA	0	0.045	0.028	17.092	0.943	0.943	0.000	0.000	0.000	0.000
136	B	216	GLN	0	-0.001	0.006	18.431	-0.180	-0.180	0.000	0.000	0.000	0.000
137	B	217	GLY	0	0.079	0.020	20.516	0.163	0.163	0.000	0.000	0.000	0.000
138	B	218	HIS	0	0.017	0.011	23.930	-0.105	-0.105	0.000	0.000	0.000	0.000
139	B	219	ARG	1	0.946	0.960	27.117	-10.255	-10.255	0.000	0.000	0.000	0.000
140	B	220	ASN	0	-0.037	-0.023	29.001	-0.240	-0.240	0.000	0.000	0.000	0.000
141	B	221	CYS	0	-0.071	-0.012	28.220	-0.238	-0.238	0.000	0.000	0.000	0.000
142	B	222	GLY	0	0.027	0.010	30.905	-0.117	-0.117	0.000	0.000	0.000	0.000
143	B	223	GLU	-1	-0.813	-0.899	26.904	10.473	10.473	0.000	0.000	0.000	0.000
144	B	224	ASP	-1	-0.920	-0.953	30.194	9.120	9.120	0.000	0.000	0.000	0.000
145	B	225	TRP	0	-0.022	-0.011	24.718	-0.012	-0.012	0.000	0.000	0.000	0.000
146	B	226	PHE	0	-0.072	-0.062	21.634	0.186	0.186	0.000	0.000	0.000	0.000
147	B	227	ARG	1	0.947	0.964	25.783	-10.138	-10.138	0.000	0.000	0.000	0.000
148	B	228	PRO	0	0.056	0.036	25.243	0.509	0.509	0.000	0.000	0.000	0.000
149	B	229	LYS	1	0.862	0.925	22.684	-11.562	-11.562	0.000	0.000	0.000	0.000
150	B	230	LEU	0	0.047	0.011	23.463	0.496	0.496	0.000	0.000	0.000	0.000
151	B	231	ASN	0	-0.004	0.004	24.631	0.147	0.147	0.000	0.000	0.000	0.000
152	B	232	TYR	0	-0.056	-0.062	15.931	0.207	0.207	0.000	0.000	0.000	0.000
153	B	233	ARG	1	0.949	0.968	18.210	-13.700	-13.700	0.000	0.000	0.000	0.000
154	B	234	VAL	0	0.001	0.010	11.844	-0.175	-0.175	0.000	0.000	0.000	0.000
155	B	235	PRO	0	-0.009	0.003	12.202	-0.046	-0.046	0.000	0.000	0.000	0.000
156	B	236	SER	0	0.012	0.009	11.679	1.247	1.247	0.000	0.000	0.000	0.000
157	B	237	ARG	1	0.917	0.946	10.678	-17.820	-17.820	0.000	0.000	0.000	0.000
158	B	238	GLY	0	-0.008	-0.010	9.589	-0.669	-0.669	0.000	0.000	0.000	0.000
159	B	239	HIS	0	-0.001	0.003	2.923	-2.610	-1.318	0.231	-0.590	-0.933	0.004
160	B	240	LYS	1	0.814	0.908	4.184	-26.467	-26.194	-0.001	-0.056	-0.216	0.000
161	B	241	LEU	0	0.038	0.013	2.455	-0.006	2.284	1.684	-1.677	-2.296	-0.014
162	B	242	THR	0	0.016	0.024	3.692	-5.589	-5.220	0.001	-0.080	-0.289	0.000
163	B	243	VAL	0	-0.004	0.017	6.091	4.522	4.522	0.000	0.000	0.000	0.000
164	B	244	THR	0	0.025	0.016	8.546	-1.841	-1.841	0.000	0.000	0.000	0.000
165	B	245	LEU	0	-0.030	-0.013	10.935	0.151	0.151	0.000	0.000	0.000	0.000
166	B	246	SER	0	0.017	0.006	14.253	-1.027	-1.027	0.000	0.000	0.000	0.000
167	B	247	CYS	0	-0.048	-0.034	16.930	0.024	0.024	0.000	0.000	0.000	0.000
168	B	248	GLY	0	0.030	0.032	19.002	-0.769	-0.769	0.000	0.000	0.000	0.000
169	B	249	ARG	1	0.944	0.986	20.751	-14.110	-14.110	0.000	0.000	0.000	0.000
170	B	250	PRO	0	0.020	0.008	21.547	0.647	0.647	0.000	0.000	0.000	0.000
171	B	251	SER	0	0.009	-0.002	22.538	0.386	0.386	0.000	0.000	0.000	0.000
172	B	252	ILE	0	-0.013	-0.006	22.778	-0.617	-0.617	0.000	0.000	0.000	0.000
173	B	253	ARG	1	0.963	0.973	23.689	-10.355	-10.355	0.000	0.000	0.000	0.000
174	B	254	THR	0	0.046	0.022	22.805	0.257	0.257	0.000	0.000	0.000	0.000
175	B	255	THR	0	0.011	0.008	23.147	0.481	0.481	0.000	0.000	0.000	0.000
176	B	256	ALA	0	-0.020	-0.001	22.794	-0.317	-0.317	0.000	0.000	0.000	0.000
177	B	257	TRP	0	-0.022	-0.021	20.324	-0.408	-0.408	0.000	0.000	0.000	0.000
178	B	258	GLU	-1	-0.885	-0.947	23.561	11.007	11.007	0.000	0.000	0.000	0.000
179	B	259	ASP	-1	-0.948	-0.959	26.013	10.263	10.263	0.000	0.000	0.000	0.000
180	B	260	TYR	0	-0.052	-0.022	22.714	-0.195	-0.195	0.000	0.000	0.000	0.000
181	B	261	ILE	0	-0.033	-0.007	23.224	0.137	0.137	0.000	0.000	0.000	0.000
182	B	262	TRP	0	0.017	0.002	14.922	0.070	0.070	0.000	0.000	0.000	0.000
183	B	263	PHE	0	0.029	0.013	21.409	-0.697	-0.697	0.000	0.000	0.000	0.000
184	B	264	GLN	0	-0.038	-0.037	20.582	0.948	0.948	0.000	0.000	0.000	0.000
185	B	265	ALA	0	0.048	0.032	21.643	-0.578	-0.578	0.000	0.000	0.000	0.000
186	B	266	PRO	0	-0.099	-0.034	23.523	0.132	0.132	0.000	0.000	0.000	0.000
187	B	267	VAL	0	-0.008	0.000	25.388	-0.308	-0.308	0.000	0.000	0.000	0.000
188	B	268	THR	0	-0.038	-0.008	21.667	0.621	0.621	0.000	0.000	0.000	0.000
189	B	269	PHE	0	0.053	0.024	20.068	-0.308	-0.308	0.000	0.000	0.000	0.000
190	B	270	LYS	1	0.871	0.919	21.175	-11.644	-11.644	0.000	0.000	0.000	0.000
191	B	271	GLY	0	0.043	0.032	21.382	-0.104	-0.104	0.000	0.000	0.000	0.000
192	B	272	PHE	0	-0.026	-0.023	22.002	-0.459	-0.459	0.000	0.000	0.000	0.000

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