FMO DATABASE

FMODB ID: Q89QY

Calculation Name: 2QYF-B-Xray316

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	196
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2219501.944271
FMO2-HF: Nuclear repulsion	2141205.271562
FMO2-HF: Total energy	-78296.672709
FMO2-MP2: Total energy	-78519.597768

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:53:ACE )

Summations of interaction energy for fragment #1(B:53:ACE )

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.
-2.26	2.099	2.187	-3.163	-3.384	-0.026

Interaction energy analysis for fragmet #1(B:53:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.009

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	55	MET	0	0.017	0.007	3.859	0.926	1.814	-0.005	-0.445	-0.438	0.000
4	B	56	VAL	0	0.030	0.009	7.146	0.115	0.115	0.000	0.000	0.000	0.000
5	B	57	PRO	0	0.001	0.024	10.200	0.120	0.120	0.000	0.000	0.000	0.000
6	B	58	VAL	0	0.005	-0.008	13.648	0.014	0.014	0.000	0.000	0.000	0.000
7	B	59	VAL	0	-0.004	-0.004	16.652	0.018	0.018	0.000	0.000	0.000	0.000
8	B	60	PHE	0	-0.031	-0.022	19.849	0.004	0.004	0.000	0.000	0.000	0.000
9	B	61	PRO	0	-0.052	-0.030	22.822	0.001	0.001	0.000	0.000	0.000	0.000
10	B	62	GLY	0	0.062	0.022	25.904	0.008	0.008	0.000	0.000	0.000	0.000
11	B	63	PRO	0	0.020	0.002	26.012	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	64	VAL	0	0.067	0.024	22.928	0.002	0.002	0.000	0.000	0.000	0.000
13	B	65	SER	0	-0.037	-0.025	26.447	0.006	0.006	0.000	0.000	0.000	0.000
14	B	66	GLN	0	0.054	0.020	25.589	-0.005	-0.005	0.000	0.000	0.000	0.000
15	B	67	GLU	-1	-0.856	-0.929	26.336	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	68	GLY	0	-0.029	-0.018	25.436	0.001	0.001	0.000	0.000	0.000	0.000
17	B	69	CYS	0	-0.018	-0.010	21.885	-0.005	-0.005	0.000	0.000	0.000	0.000
18	B	70	CYS	0	0.037	0.056	21.354	0.002	0.002	0.000	0.000	0.000	0.000
19	B	71	GLN	0	0.095	0.033	22.516	0.002	0.002	0.000	0.000	0.000	0.000
20	B	72	PHE	0	-0.034	-0.029	18.475	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	73	THR	0	0.002	-0.001	17.714	0.000	0.000	0.000	0.000	0.000	0.000
22	B	74	CYS	0	-0.020	-0.019	18.187	0.015	0.015	0.000	0.000	0.000	0.000
23	B	75	GLU	-1	-0.833	-0.898	19.875	-0.008	-0.008	0.000	0.000	0.000	0.000
24	B	76	LEU	0	-0.005	0.003	12.258	0.000	0.000	0.000	0.000	0.000	0.000
25	B	77	LEU	0	-0.014	-0.009	15.361	0.020	0.020	0.000	0.000	0.000	0.000
26	B	78	LYS	1	0.853	0.911	16.745	0.015	0.015	0.000	0.000	0.000	0.000
27	B	79	HIS	0	-0.001	0.004	13.645	0.024	0.024	0.000	0.000	0.000	0.000
28	B	80	ILE	0	0.006	0.005	11.386	0.010	0.010	0.000	0.000	0.000	0.000
29	B	81	MET	0	-0.076	-0.021	13.863	0.032	0.032	0.000	0.000	0.000	0.000
30	B	82	TYR	0	0.013	0.016	16.784	0.011	0.011	0.000	0.000	0.000	0.000
31	B	83	GLN	0	0.029	0.018	13.142	0.003	0.003	0.000	0.000	0.000	0.000
32	B	84	ARG	1	0.796	0.853	9.880	-0.338	-0.338	0.000	0.000	0.000	0.000
33	B	85	GLN	0	-0.031	-0.026	13.910	0.021	0.021	0.000	0.000	0.000	0.000
34	B	86	GLN	0	-0.009	-0.002	15.875	-0.001	-0.001	0.000	0.000	0.000	0.000
35	B	87	LEU	0	0.014	0.001	18.880	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	88	PRO	0	0.013	0.018	20.817	0.000	0.000	0.000	0.000	0.000	0.000
37	B	89	LEU	0	0.020	0.003	23.481	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	90	PRO	0	0.001	0.005	21.754	0.005	0.005	0.000	0.000	0.000	0.000
39	B	91	TYR	0	0.071	0.014	22.298	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	92	GLU	-1	-0.861	-0.947	24.157	0.001	0.001	0.000	0.000	0.000	0.000
41	B	93	GLN	0	-0.042	-0.032	25.667	0.001	0.001	0.000	0.000	0.000	0.000
42	B	94	LEU	0	-0.033	-0.012	24.936	0.002	0.002	0.000	0.000	0.000	0.000
43	B	95	LYS	1	0.874	0.957	28.305	-0.017	-0.017	0.000	0.000	0.000	0.000
44	B	96	HIS	0	-0.034	0.009	30.518	-0.001	-0.001	0.000	0.000	0.000	0.000
45	B	97	NME	0	-0.004	0.004	33.053	0.003	0.003	0.000	0.000	0.000	0.000
46	B	123	ACE	0	0.001	-0.015	29.089	0.000	0.000	0.000	0.000	0.000	0.000
47	B	124	CYS	0	-0.044	-0.026	29.237	0.000	0.000	0.000	0.000	0.000	0.000
48	B	125	GLN	0	0.095	0.046	30.025	-0.001	-0.001	0.000	0.000	0.000	0.000
49	B	126	GLN	0	0.009	0.008	31.018	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	127	ALA	0	0.019	-0.002	25.586	0.001	0.001	0.000	0.000	0.000	0.000
51	B	128	LEU	0	0.030	0.019	26.172	0.003	0.003	0.000	0.000	0.000	0.000
52	B	129	ALA	0	0.074	0.039	27.719	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	130	GLU	-1	-0.939	-0.968	25.224	0.070	0.070	0.000	0.000	0.000	0.000
54	B	131	LEU	0	-0.009	-0.009	20.975	0.001	0.001	0.000	0.000	0.000	0.000
55	B	132	GLU	-1	-0.942	-0.978	24.738	0.022	0.022	0.000	0.000	0.000	0.000
56	B	133	SER	0	-0.005	0.019	27.654	-0.005	-0.005	0.000	0.000	0.000	0.000
57	B	134	VAL	0	-0.003	-0.009	21.324	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	135	LEU	0	-0.055	-0.036	21.778	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	136	SER	0	0.071	0.041	24.903	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	137	HIS	1	0.924	0.958	26.666	-0.039	-0.039	0.000	0.000	0.000	0.000
61	B	138	LEU	0	-0.056	-0.034	20.536	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	139	GLU	-1	-0.938	-0.982	24.898	0.000	0.000	0.000	0.000	0.000	0.000
63	B	140	ASP	-1	-0.883	-0.929	27.663	0.013	0.013	0.000	0.000	0.000	0.000
64	B	141	PHE	0	-0.035	-0.023	22.726	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	142	PHE	0	-0.022	-0.049	20.610	-0.004	-0.004	0.000	0.000	0.000	0.000
66	B	143	ALA	0	-0.036	0.002	26.703	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	144	ARG	1	0.868	0.959	29.536	-0.016	-0.016	0.000	0.000	0.000	0.000
68	B	145	THR	0	-0.027	-0.033	25.844	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	146	LEU	0	-0.009	0.013	25.171	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	147	VAL	0	0.037	0.028	19.787	0.007	0.007	0.000	0.000	0.000	0.000
71	B	148	PRO	0	-0.027	0.002	19.395	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	149	ARG	1	0.855	0.881	11.852	-0.031	-0.031	0.000	0.000	0.000	0.000
73	B	150	VAL	0	0.014	0.011	15.079	0.015	0.015	0.000	0.000	0.000	0.000
74	B	151	LEU	0	-0.038	-0.024	11.031	0.002	0.002	0.000	0.000	0.000	0.000
75	B	152	ILE	0	0.032	0.024	12.388	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	153	LEU	0	-0.009	-0.010	11.608	0.078	0.078	0.000	0.000	0.000	0.000
77	B	154	LEU	0	0.027	0.014	11.522	-0.055	-0.055	0.000	0.000	0.000	0.000
78	B	155	GLY	0	0.049	0.007	13.370	0.064	0.064	0.000	0.000	0.000	0.000
79	B	156	GLY	0	-0.035	-0.010	15.798	0.018	0.018	0.000	0.000	0.000	0.000
80	B	157	ASN	0	0.009	-0.012	17.048	-0.018	-0.018	0.000	0.000	0.000	0.000
81	B	158	ALA	0	0.099	0.036	16.103	0.031	0.031	0.000	0.000	0.000	0.000
82	B	159	LEU	0	-0.016	0.025	15.434	0.016	0.016	0.000	0.000	0.000	0.000
83	B	160	SER	0	-0.034	-0.015	14.358	0.046	0.046	0.000	0.000	0.000	0.000
84	B	161	PRO	0	0.044	0.057	11.123	-0.020	-0.020	0.000	0.000	0.000	0.000
85	B	162	LYS	1	0.846	0.911	12.302	-0.338	-0.338	0.000	0.000	0.000	0.000
86	B	163	GLU	-1	-0.783	-0.802	7.848	0.686	0.686	0.000	0.000	0.000	0.000
87	B	164	PHE	0	-0.019	-0.013	7.544	-0.171	-0.171	0.000	0.000	0.000	0.000
88	B	165	TYR	0	0.020	-0.032	6.934	0.239	0.239	0.000	0.000	0.000	0.000
89	B	166	GLU	-1	-0.818	-0.875	8.567	0.007	0.007	0.000	0.000	0.000	0.000
90	B	167	LEU	0	-0.022	0.000	10.337	-0.084	-0.084	0.000	0.000	0.000	0.000
91	B	168	ASP	-1	-0.858	-0.928	12.879	-0.105	-0.105	0.000	0.000	0.000	0.000
92	B	169	LEU	0	0.008	-0.020	14.343	-0.030	-0.030	0.000	0.000	0.000	0.000
93	B	170	SER	0	-0.039	-0.034	17.025	0.004	0.004	0.000	0.000	0.000	0.000
94	B	171	LEU	0	-0.031	-0.012	17.450	0.007	0.007	0.000	0.000	0.000	0.000
95	B	172	LEU	0	-0.023	-0.012	20.195	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	173	ALA	0	-0.054	-0.026	22.579	0.007	0.007	0.000	0.000	0.000	0.000
97	B	174	PRO	0	0.041	0.023	26.261	0.002	0.002	0.000	0.000	0.000	0.000
98	B	175	TYR	0	-0.028	-0.031	27.552	0.001	0.001	0.000	0.000	0.000	0.000
99	B	176	SER	0	-0.067	-0.027	28.959	0.000	0.000	0.000	0.000	0.000	0.000
100	B	177	VAL	0	0.075	0.040	30.985	0.002	0.002	0.000	0.000	0.000	0.000
101	B	178	ASP	-1	-0.895	-0.948	32.468	-0.051	-0.051	0.000	0.000	0.000	0.000
102	B	179	GLN	0	-0.077	-0.026	28.096	-0.007	-0.007	0.000	0.000	0.000	0.000
103	B	180	SER	0	-0.010	0.006	31.532	0.003	0.003	0.000	0.000	0.000	0.000
104	B	181	LEU	0	-0.019	-0.017	25.937	0.001	0.001	0.000	0.000	0.000	0.000
105	B	182	SER	0	0.065	0.025	29.283	0.001	0.001	0.000	0.000	0.000	0.000
106	B	183	THR	0	0.088	0.037	25.073	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	184	ALA	0	0.038	0.026	24.805	-0.006	-0.006	0.000	0.000	0.000	0.000
108	B	185	ALA	0	-0.025	-0.015	24.885	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	186	CYS	0	-0.032	-0.012	22.549	-0.013	-0.013	0.000	0.000	0.000	0.000
110	B	187	LEU	0	0.057	0.026	20.354	-0.018	-0.018	0.000	0.000	0.000	0.000
111	B	188	ARG	1	0.973	0.990	19.831	0.061	0.061	0.000	0.000	0.000	0.000
112	B	189	ARG	1	0.885	0.964	19.651	0.149	0.149	0.000	0.000	0.000	0.000
113	B	190	LEU	0	0.017	0.006	15.156	-0.028	-0.028	0.000	0.000	0.000	0.000
114	B	191	PHE	0	0.023	-0.007	15.243	-0.035	-0.035	0.000	0.000	0.000	0.000
115	B	192	ARG	1	0.933	0.966	15.895	0.160	0.160	0.000	0.000	0.000	0.000
116	B	193	ALA	0	-0.020	-0.009	14.302	-0.016	-0.016	0.000	0.000	0.000	0.000
117	B	194	ILE	0	0.022	0.013	10.440	-0.067	-0.067	0.000	0.000	0.000	0.000
118	B	195	PHE	0	-0.015	-0.001	11.238	-0.038	-0.038	0.000	0.000	0.000	0.000
119	B	196	MET	0	-0.063	-0.038	13.264	0.004	0.004	0.000	0.000	0.000	0.000
120	B	197	ALA	0	-0.032	-0.002	8.815	-0.021	-0.021	0.000	0.000	0.000	0.000
121	B	198	ASP	-1	-0.949	-0.971	8.783	-0.422	-0.422	0.000	0.000	0.000	0.000
122	B	199	ALA	0	-0.004	0.007	7.349	-0.021	-0.021	0.000	0.000	0.000	0.000
123	B	200	PHE	0	-0.088	-0.069	7.678	0.077	0.077	0.000	0.000	0.000	0.000
124	B	201	SER	0	0.060	0.056	8.471	0.089	0.089	0.000	0.000	0.000	0.000
125	B	202	GLU	-1	-0.893	-0.949	7.021	0.515	0.515	0.000	0.000	0.000	0.000
126	B	203	LEU	0	0.037	0.017	10.749	-0.030	-0.030	0.000	0.000	0.000	0.000
127	B	204	GLN	0	-0.071	-0.024	13.933	-0.020	-0.020	0.000	0.000	0.000	0.000
128	B	205	ALA	0	0.048	0.023	14.368	0.020	0.020	0.000	0.000	0.000	0.000
129	B	206	PRO	0	-0.040	-0.013	13.663	0.021	0.021	0.000	0.000	0.000	0.000
130	B	207	PRO	0	-0.009	0.005	15.782	-0.027	-0.027	0.000	0.000	0.000	0.000
131	B	208	LEU	0	0.039	0.026	17.474	0.015	0.015	0.000	0.000	0.000	0.000
132	B	209	MET	0	-0.096	-0.046	12.830	0.023	0.023	0.000	0.000	0.000	0.000
133	B	210	GLY	0	0.003	0.005	18.380	-0.028	-0.028	0.000	0.000	0.000	0.000
134	B	211	THR	0	0.027	-0.009	15.689	0.045	0.045	0.000	0.000	0.000	0.000
135	B	212	VAL	0	-0.009	-0.007	16.748	-0.027	-0.027	0.000	0.000	0.000	0.000
136	B	213	VAL	0	0.048	0.026	16.501	0.016	0.016	0.000	0.000	0.000	0.000
137	B	214	MET	0	-0.048	-0.025	16.663	0.001	0.001	0.000	0.000	0.000	0.000
138	B	215	ALA	0	0.044	0.027	17.495	-0.005	-0.005	0.000	0.000	0.000	0.000
139	B	216	GLN	0	-0.002	0.006	18.653	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	217	GLY	0	0.084	0.021	20.826	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	218	HIS	0	0.013	0.009	24.394	0.007	0.007	0.000	0.000	0.000	0.000
142	B	219	ARG	1	0.949	0.962	27.488	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	220	ASN	0	-0.037	-0.023	29.043	0.004	0.004	0.000	0.000	0.000	0.000
144	B	221	CYS	0	-0.071	-0.012	28.590	0.000	0.000	0.000	0.000	0.000	0.000
145	B	222	GLY	0	0.029	0.011	31.396	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	223	GLU	-1	-0.816	-0.900	27.244	0.032	0.032	0.000	0.000	0.000	0.000
147	B	224	ASP	-1	-0.919	-0.951	30.560	0.027	0.027	0.000	0.000	0.000	0.000
148	B	225	TRP	0	-0.020	-0.011	25.094	0.005	0.005	0.000	0.000	0.000	0.000
149	B	226	PHE	0	-0.075	-0.063	22.011	0.009	0.009	0.000	0.000	0.000	0.000
150	B	227	ARG	1	0.944	0.964	25.642	-0.068	-0.068	0.000	0.000	0.000	0.000
151	B	228	PRO	0	0.062	0.039	24.928	0.007	0.007	0.000	0.000	0.000	0.000
152	B	229	LYS	1	0.865	0.926	22.072	-0.089	-0.089	0.000	0.000	0.000	0.000
153	B	230	LEU	0	0.044	0.011	22.712	0.005	0.005	0.000	0.000	0.000	0.000
154	B	231	ASN	0	-0.003	0.005	23.470	-0.005	-0.005	0.000	0.000	0.000	0.000
155	B	232	TYR	0	-0.056	-0.062	14.984	0.010	0.010	0.000	0.000	0.000	0.000
156	B	233	ARG	1	0.952	0.969	16.651	-0.159	-0.159	0.000	0.000	0.000	0.000
157	B	234	VAL	0	-0.008	0.006	10.741	0.017	0.017	0.000	0.000	0.000	0.000
158	B	235	PRO	0	-0.002	0.007	10.581	0.001	0.001	0.000	0.000	0.000	0.000
159	B	236	SER	0	0.012	0.009	9.806	0.044	0.044	0.000	0.000	0.000	0.000
160	B	237	ARG	1	0.918	0.947	8.142	-0.573	-0.573	0.000	0.000	0.000	0.000
161	B	238	GLY	0	0.000	-0.004	7.498	-0.128	-0.128	0.000	0.000	0.000	0.000
162	B	239	HIS	0	0.000	0.002	2.835	-1.199	0.292	0.865	-1.146	-1.210	-0.013
163	B	240	LYS	1	0.827	0.911	2.766	0.429	1.461	0.360	-0.458	-0.935	-0.002
164	B	241	LEU	0	0.008	-0.003	2.680	-2.406	-1.520	0.967	-1.110	-0.743	-0.011
165	B	242	THR	0	0.032	0.032	5.089	0.263	0.325	0.000	-0.004	-0.058	0.000
166	B	243	VAL	0	-0.002	0.014	7.786	-0.177	-0.177	0.000	0.000	0.000	0.000
167	B	244	THR	0	0.021	0.015	11.113	0.044	0.044	0.000	0.000	0.000	0.000
168	B	245	LEU	0	-0.028	-0.011	13.375	-0.015	-0.015	0.000	0.000	0.000	0.000
169	B	246	SER	0	0.021	0.008	17.023	0.015	0.015	0.000	0.000	0.000	0.000
170	B	247	CYS	0	-0.046	-0.032	19.878	0.000	0.000	0.000	0.000	0.000	0.000
171	B	248	GLY	0	0.032	0.032	22.769	0.010	0.010	0.000	0.000	0.000	0.000
172	B	249	ARG	1	0.942	0.987	24.325	0.080	0.080	0.000	0.000	0.000	0.000
173	B	250	PRO	0	0.019	0.008	24.472	-0.008	-0.008	0.000	0.000	0.000	0.000
174	B	251	SER	0	0.009	-0.002	25.166	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	252	ILE	0	-0.012	-0.007	24.594	0.008	0.008	0.000	0.000	0.000	0.000
176	B	253	ARG	1	0.963	0.973	25.405	0.027	0.027	0.000	0.000	0.000	0.000
177	B	254	THR	0	0.048	0.022	23.923	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	255	THR	0	0.009	0.008	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	256	ALA	0	-0.020	-0.001	23.686	0.004	0.004	0.000	0.000	0.000	0.000
180	B	257	TRP	0	-0.022	-0.022	21.197	0.006	0.006	0.000	0.000	0.000	0.000
181	B	258	GLU	-1	-0.884	-0.946	23.904	-0.003	-0.003	0.000	0.000	0.000	0.000
182	B	259	ASP	-1	-0.950	-0.959	26.019	0.008	0.008	0.000	0.000	0.000	0.000
183	B	260	TYR	0	-0.055	-0.022	22.947	0.001	0.001	0.000	0.000	0.000	0.000
184	B	261	ILE	0	-0.030	-0.007	22.947	0.005	0.005	0.000	0.000	0.000	0.000
185	B	262	TRP	0	0.018	0.001	15.001	0.002	0.002	0.000	0.000	0.000	0.000
186	B	263	PHE	0	0.028	0.013	21.223	0.000	0.000	0.000	0.000	0.000	0.000
187	B	264	GLN	0	-0.035	-0.037	20.158	0.016	0.016	0.000	0.000	0.000	0.000
188	B	265	ALA	0	0.043	0.030	21.634	-0.008	-0.008	0.000	0.000	0.000	0.000
189	B	266	PRO	0	-0.095	-0.032	23.536	0.012	0.012	0.000	0.000	0.000	0.000
190	B	267	VAL	0	-0.010	0.000	25.274	0.001	0.001	0.000	0.000	0.000	0.000
191	B	268	THR	0	-0.042	-0.011	20.979	0.012	0.012	0.000	0.000	0.000	0.000
192	B	269	PHE	0	0.057	0.025	19.682	-0.008	-0.008	0.000	0.000	0.000	0.000
193	B	270	LYS	1	0.869	0.919	20.548	-0.122	-0.122	0.000	0.000	0.000	0.000
194	B	271	GLY	0	0.027	0.023	20.460	-0.009	-0.009	0.000	0.000	0.000	0.000
195	B	272	PHE	0	-0.048	-0.052	21.168	-0.005	-0.005	0.000	0.000	0.000	0.000
196	B	273	NME	0	0.047	0.035	23.135	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:53:ACE )