FMO DATABASE

FMODB ID: YYG52

Calculation Name: 1Q88-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1Q88

Chain ID: A

ChEMBL ID:
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UniProt ID: Q95VR4

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2217794.394658
FMO2-HF: Nuclear repulsion	2138936.069934
FMO2-HF: Total energy	-78858.324724
FMO2-MP2: Total energy	-79086.131089

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:148:MET)

Summations of interaction energy for fragment #1(A:148:MET)

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.
-21.862	-7.273	9.262	-9	-14.849	-0.062

Interaction energy analysis for fragmet #1(A:148:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.058 / q_NPA : -0.017

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	150	ILE	0	0.028	0.027	3.815	-1.684	0.720	-0.035	-1.200	-1.169	0.001
4	A	151	GLY	0	0.096	0.038	6.023	0.194	0.194	0.000	0.000	0.000	0.000
5	A	152	ASN	0	-0.047	-0.005	8.859	0.052	0.052	0.000	0.000	0.000	0.000
6	A	153	SER	0	-0.030	-0.040	10.687	0.004	0.004	0.000	0.000	0.000	0.000
7	A	154	THR	0	-0.010	0.000	12.628	0.032	0.032	0.000	0.000	0.000	0.000
8	A	155	PRO	0	0.097	0.029	12.814	0.000	0.000	0.000	0.000	0.000	0.000
9	A	156	ASN	0	0.000	0.002	13.398	0.007	0.007	0.000	0.000	0.000	0.000
10	A	157	GLU	-1	-0.865	-0.916	12.959	0.139	0.139	0.000	0.000	0.000	0.000
11	A	158	GLN	0	0.007	-0.020	8.078	0.068	0.068	0.000	0.000	0.000	0.000
12	A	159	GLU	-1	-0.941	-0.973	9.813	0.396	0.396	0.000	0.000	0.000	0.000
13	A	160	THR	0	-0.058	-0.041	12.306	0.036	0.036	0.000	0.000	0.000	0.000
14	A	161	PHE	0	-0.012	-0.002	6.078	-0.030	-0.030	0.000	0.000	0.000	0.000
15	A	162	ARG	1	0.946	0.976	4.428	-0.019	0.156	-0.001	-0.034	-0.139	0.000
16	A	163	ALA	0	0.050	0.031	9.696	0.073	0.073	0.000	0.000	0.000	0.000
17	A	164	LYS	1	0.883	0.949	12.788	-0.326	-0.326	0.000	0.000	0.000	0.000
18	A	165	VAL	0	0.001	0.002	7.569	0.004	0.004	0.000	0.000	0.000	0.000
19	A	166	ASP	-1	-0.873	-0.940	10.810	0.704	0.704	0.000	0.000	0.000	0.000
20	A	167	GLU	-1	-0.923	-0.961	12.570	0.231	0.231	0.000	0.000	0.000	0.000
21	A	168	ILE	0	-0.002	-0.014	13.237	-0.059	-0.059	0.000	0.000	0.000	0.000
22	A	169	TRP	0	0.004	0.005	10.557	0.012	0.012	0.000	0.000	0.000	0.000
23	A	170	PHE	0	-0.029	0.001	13.472	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	171	ARG	1	0.886	0.941	16.740	-0.235	-0.235	0.000	0.000	0.000	0.000
25	A	172	LEU	0	-0.030	0.000	13.901	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	173	THR	0	-0.017	-0.028	14.215	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	174	GLN	0	-0.024	-0.006	17.357	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	175	LYS	1	0.895	0.965	16.172	-0.194	-0.194	0.000	0.000	0.000	0.000
29	A	176	THR	0	0.034	0.008	15.565	0.029	0.029	0.000	0.000	0.000	0.000
30	A	177	ASP	-1	-0.869	-0.951	11.379	0.693	0.693	0.000	0.000	0.000	0.000
31	A	178	GLY	0	-0.031	0.003	13.070	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	179	THR	0	-0.014	-0.017	11.384	0.067	0.067	0.000	0.000	0.000	0.000
33	A	180	VAL	0	-0.028	-0.017	13.029	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	181	MET	0	0.017	0.010	14.253	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	182	ARG	1	0.874	0.920	12.759	0.185	0.185	0.000	0.000	0.000	0.000
36	A	183	ASP	-1	-0.877	-0.946	14.774	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	184	PHE	0	-0.061	-0.026	17.012	0.010	0.010	0.000	0.000	0.000	0.000
38	A	185	LEU	0	0.015	-0.010	10.499	0.016	0.016	0.000	0.000	0.000	0.000
39	A	186	ILE	0	0.004	0.008	13.199	0.020	0.020	0.000	0.000	0.000	0.000
40	A	187	GLU	-1	-0.873	-0.929	15.896	0.051	0.051	0.000	0.000	0.000	0.000
41	A	188	LYS	1	0.941	0.965	17.482	-0.107	-0.107	0.000	0.000	0.000	0.000
42	A	189	ALA	0	0.006	0.005	14.421	0.011	0.011	0.000	0.000	0.000	0.000
43	A	190	ALA	0	0.003	0.002	16.473	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	191	GLU	-1	-0.930	-0.971	19.072	0.072	0.072	0.000	0.000	0.000	0.000
45	A	192	TYR	0	-0.049	-0.009	17.749	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	193	PHE	0	0.012	-0.008	13.430	0.019	0.019	0.000	0.000	0.000	0.000
47	A	194	LYS	1	0.812	0.925	19.026	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	195	GLN	0	0.050	0.026	21.727	0.016	0.016	0.000	0.000	0.000	0.000
49	A	196	PRO	0	-0.008	-0.019	24.795	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.894	-0.956	28.188	0.027	0.027	0.000	0.000	0.000	0.000
51	A	198	GLN	0	0.003	0.008	21.335	0.004	0.004	0.000	0.000	0.000	0.000
52	A	199	PRO	0	0.013	0.007	26.470	0.007	0.007	0.000	0.000	0.000	0.000
53	A	200	LYS	1	0.871	0.914	23.243	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	201	GLN	0	0.019	-0.002	23.011	0.007	0.007	0.000	0.000	0.000	0.000
55	A	202	ASN	0	0.030	0.038	23.210	0.000	0.000	0.000	0.000	0.000	0.000
56	A	203	ALA	0	0.036	0.020	19.971	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	204	ILE	0	-0.011	-0.008	18.717	0.000	0.000	0.000	0.000	0.000	0.000
58	A	205	GLU	-1	-0.940	-0.975	18.262	-0.058	-0.058	0.000	0.000	0.000	0.000
59	A	206	VAL	0	-0.009	0.004	16.902	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	207	ILE	0	0.031	0.009	13.228	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	208	SER	0	-0.035	-0.014	13.449	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	209	ALA	0	0.015	0.003	14.217	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	210	ILE	0	-0.011	0.011	10.442	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	211	MET	0	-0.038	0.007	9.105	-0.079	-0.079	0.000	0.000	0.000	0.000
65	A	212	ALA	0	-0.024	-0.022	10.038	0.037	0.037	0.000	0.000	0.000	0.000
66	A	213	PRO	0	-0.027	-0.022	8.843	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	214	GLN	0	0.014	0.011	11.865	0.073	0.073	0.000	0.000	0.000	0.000
68	A	215	GLU	-1	-0.930	-0.964	15.019	-0.302	-0.302	0.000	0.000	0.000	0.000
69	A	216	GLU	-1	-0.905	-0.947	9.168	-0.471	-0.471	0.000	0.000	0.000	0.000
70	A	217	GLN	0	0.009	-0.020	13.855	0.047	0.047	0.000	0.000	0.000	0.000
71	A	218	THR	0	-0.051	-0.008	13.172	0.027	0.027	0.000	0.000	0.000	0.000
72	A	219	LYS	1	0.947	0.981	8.576	0.219	0.219	0.000	0.000	0.000	0.000
73	A	220	SER	0	-0.012	-0.015	7.197	0.135	0.135	0.000	0.000	0.000	0.000
74	A	221	LYS	1	0.902	0.953	7.737	-0.797	-0.797	0.000	0.000	0.000	0.000
75	A	222	ALA	0	0.008	0.007	3.199	0.066	0.615	0.094	-0.122	-0.522	0.001
76	A	223	ASP	-1	-0.817	-0.914	3.180	-1.598	-0.106	0.134	-0.767	-0.859	-0.007
77	A	224	LEU	0	0.014	0.006	5.109	-0.036	0.004	-0.001	-0.001	-0.037	0.000
78	A	225	TYR	0	0.000	0.005	3.040	-2.508	-1.419	1.935	-0.813	-2.212	0.000
79	A	226	LYS	1	0.993	0.983	2.478	0.825	2.060	1.391	-0.559	-2.066	0.000
80	A	227	PHE	0	0.002	-0.009	4.481	-0.922	-0.830	0.010	-0.024	-0.077	0.000
81	A	228	LEU	0	0.001	-0.009	7.902	-0.174	-0.174	0.000	0.000	0.000	0.000
82	A	229	ALA	0	-0.021	0.003	6.114	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	230	MET	0	-0.053	-0.009	6.722	-0.293	-0.293	0.000	0.000	0.000	0.000
84	A	231	PHE	0	-0.020	-0.020	9.639	-0.070	-0.070	0.000	0.000	0.000	0.000
85	A	232	GLY	0	-0.078	-0.031	12.998	0.023	0.023	0.000	0.000	0.000	0.000
86	A	233	PRO	0	0.068	0.059	13.592	0.055	0.055	0.000	0.000	0.000	0.000
87	A	234	TYR	0	0.010	-0.013	15.441	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	235	GLU	-1	-0.881	-0.940	16.583	0.172	0.172	0.000	0.000	0.000	0.000
89	A	236	THR	0	-0.004	0.003	19.108	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	237	ILE	0	0.025	0.020	12.938	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	238	MET	0	0.009	-0.002	17.223	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	239	LEU	0	-0.022	-0.006	19.504	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	240	LYS	1	0.860	0.946	15.498	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	241	ILE	0	-0.018	0.004	14.852	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	242	ALA	0	-0.013	-0.013	17.383	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	243	SER	0	-0.014	0.004	20.428	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	244	LEU	0	0.036	0.010	14.667	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	245	LEU	0	0.010	-0.015	16.130	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	246	LEU	0	-0.040	0.014	19.571	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	247	ILE	0	0.022	0.009	21.554	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	248	SER	0	0.006	0.006	19.157	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	249	ASN	0	-0.021	-0.019	21.283	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	250	ASN	0	-0.010	-0.001	23.721	0.004	0.004	0.000	0.000	0.000	0.000
104	A	251	LYS	1	0.837	0.917	24.110	0.099	0.099	0.000	0.000	0.000	0.000
105	A	252	GLY	0	0.031	0.014	24.995	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	253	HIS	0	-0.042	-0.008	21.650	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	254	TRP	0	0.008	0.016	16.688	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.028	-0.013	13.406	-0.035	-0.035	0.000	0.000	0.000	0.000
109	A	256	THR	0	-0.045	-0.008	13.071	0.017	0.017	0.000	0.000	0.000	0.000
110	A	257	PHE	0	0.045	-0.007	10.350	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	258	ASP	-1	-0.941	-0.952	9.949	-0.662	-0.662	0.000	0.000	0.000	0.000
112	A	259	PRO	0	0.036	0.001	8.082	-0.119	-0.119	0.000	0.000	0.000	0.000
113	A	260	GLN	0	-0.059	-0.036	9.794	0.093	0.093	0.000	0.000	0.000	0.000
114	A	261	ALA	0	0.100	0.051	11.301	0.109	0.109	0.000	0.000	0.000	0.000
115	A	262	GLU	-1	-0.953	-0.973	11.330	-0.696	-0.696	0.000	0.000	0.000	0.000
116	A	263	LYS	1	0.872	0.930	12.203	0.764	0.764	0.000	0.000	0.000	0.000
117	A	264	ASN	0	0.043	0.027	15.819	0.082	0.082	0.000	0.000	0.000	0.000
118	A	265	ALA	0	0.013	0.019	16.424	0.048	0.048	0.000	0.000	0.000	0.000
119	A	266	ASN	0	-0.028	-0.033	18.171	0.021	0.021	0.000	0.000	0.000	0.000
120	A	267	ASN	0	-0.030	-0.003	20.400	0.005	0.005	0.000	0.000	0.000	0.000
121	A	268	GLN	0	-0.014	0.024	20.222	0.041	0.041	0.000	0.000	0.000	0.000
122	A	269	ARG	1	0.968	0.953	23.985	0.130	0.130	0.000	0.000	0.000	0.000
123	A	270	ASP	-1	-0.950	-0.958	25.344	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	271	SER	0	-0.039	-0.022	22.859	0.005	0.005	0.000	0.000	0.000	0.000
125	A	272	ILE	0	0.021	-0.008	21.633	0.001	0.001	0.000	0.000	0.000	0.000
126	A	273	SER	0	-0.006	0.003	17.084	0.008	0.008	0.000	0.000	0.000	0.000
127	A	274	GLY	0	0.011	0.001	15.713	0.011	0.011	0.000	0.000	0.000	0.000
128	A	275	TRP	0	0.011	0.010	9.701	0.107	0.107	0.000	0.000	0.000	0.000
129	A	276	PHE	0	0.054	0.020	7.495	0.113	0.113	0.000	0.000	0.000	0.000
130	A	277	ASP	-1	-0.824	-0.895	6.395	-1.886	-1.886	0.000	0.000	0.000	0.000
131	A	278	GLN	0	0.007	-0.016	3.427	-0.754	-0.320	0.015	-0.067	-0.381	0.000
132	A	279	ASN	0	-0.047	-0.037	2.672	-9.204	-5.706	1.426	-2.085	-2.839	-0.025
133	A	280	GLU	-1	-0.879	-0.946	2.376	-3.901	-1.524	2.881	-2.848	-2.410	-0.032
134	A	281	PRO	0	0.007	0.003	2.692	-0.516	0.688	1.413	-0.480	-2.138	0.000
135	A	282	ASN	0	-0.004	0.005	5.412	0.146	0.146	0.000	0.000	0.000	0.000
136	A	283	CYS	0	-0.072	-0.027	8.105	0.158	0.158	0.000	0.000	0.000	0.000
137	A	284	LEU	0	-0.009	0.011	9.821	-0.162	-0.162	0.000	0.000	0.000	0.000
138	A	285	ILE	0	-0.012	-0.020	10.941	0.098	0.098	0.000	0.000	0.000	0.000
139	A	286	LEU	0	0.005	-0.013	14.097	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	287	LYS	1	0.879	0.948	17.550	0.298	0.298	0.000	0.000	0.000	0.000
141	A	288	THR	0	-0.009	-0.024	19.308	0.011	0.011	0.000	0.000	0.000	0.000
142	A	289	PRO	0	0.035	0.008	22.972	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	290	THR	0	-0.042	-0.005	25.561	0.002	0.002	0.000	0.000	0.000	0.000
144	A	291	GLY	0	0.064	0.026	23.461	0.008	0.008	0.000	0.000	0.000	0.000
145	A	292	ILE	0	-0.044	-0.013	16.542	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	293	ARG	1	0.933	0.983	18.687	0.167	0.167	0.000	0.000	0.000	0.000
147	A	294	LYS	1	0.965	0.981	11.702	0.255	0.255	0.000	0.000	0.000	0.000
148	A	295	ILE	0	-0.008	0.020	14.890	0.044	0.044	0.000	0.000	0.000	0.000
149	A	296	TRP	0	-0.040	-0.025	10.277	-0.034	-0.034	0.000	0.000	0.000	0.000
150	A	297	ASN	0	0.032	0.002	11.289	0.034	0.034	0.000	0.000	0.000	0.000
151	A	298	LYS	1	0.896	0.954	11.864	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	299	PRO	0	-0.020	-0.019	9.436	0.004	0.004	0.000	0.000	0.000	0.000
153	A	300	LEU	0	0.015	-0.001	12.369	0.029	0.029	0.000	0.000	0.000	0.000
154	A	301	ILE	0	-0.031	0.002	15.200	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	302	GLU	-1	-0.893	-0.958	17.741	0.102	0.102	0.000	0.000	0.000	0.000
156	A	303	ALA	0	-0.013	-0.024	20.024	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	304	THR	0	-0.016	-0.001	21.487	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	305	GLY	0	-0.008	0.007	22.662	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	306	GLN	0	-0.034	-0.036	22.221	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	307	TYR	0	-0.022	-0.013	16.943	0.011	0.011	0.000	0.000	0.000	0.000
161	A	308	LEU	0	0.012	0.018	16.482	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	309	MET	0	-0.049	-0.024	15.888	0.024	0.024	0.000	0.000	0.000	0.000
163	A	310	ASP	-1	-0.773	-0.888	16.702	-0.070	-0.070	0.000	0.000	0.000	0.000
164	A	311	GLU	-1	-0.891	-0.969	17.214	-0.068	-0.068	0.000	0.000	0.000	0.000
165	A	312	ASN	0	-0.089	-0.034	18.121	0.025	0.025	0.000	0.000	0.000	0.000
166	A	313	GLY	0	-0.012	0.001	19.937	0.011	0.011	0.000	0.000	0.000	0.000
167	A	314	GLU	-1	-0.977	-0.981	20.912	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	315	LYS	1	0.911	0.945	20.669	-0.029	-0.029	0.000	0.000	0.000	0.000
169	A	316	TYR	0	-0.019	-0.018	20.831	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	317	ASP	-1	-0.794	-0.921	21.956	0.003	0.003	0.000	0.000	0.000	0.000
171	A	318	SER	0	0.000	-0.007	21.514	0.006	0.006	0.000	0.000	0.000	0.000
172	A	319	TRP	0	0.015	0.000	14.582	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	320	ASP	-1	-0.876	-0.950	21.110	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	321	LYN	0	0.066	0.065	24.752	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	322	TYR	0	-0.007	-0.002	20.458	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	323	PHE	0	-0.046	-0.038	19.145	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	324	GLU	-1	-0.957	-0.964	24.683	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	325	MET	0	-0.045	-0.014	26.323	0.005	0.005	0.000	0.000	0.000	0.000
179	A	326	LYS	1	0.843	0.912	24.050	0.059	0.059	0.000	0.000	0.000	0.000
180	A	327	PRO	0	0.012	0.009	25.077	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	328	ILE	0	0.029	0.038	22.236	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	329	GLU	-1	-0.930	-0.971	25.242	-0.103	-0.103	0.000	0.000	0.000	0.000
183	A	330	THR	0	-0.067	-0.064	29.114	0.006	0.006	0.000	0.000	0.000	0.000
184	A	331	TYR	0	0.031	0.017	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	332	LEU	0	-0.045	-0.046	31.028	0.003	0.003	0.000	0.000	0.000	0.000
186	A	333	THR	0	-0.036	0.001	33.813	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	334	ALA	0	-0.001	0.024	36.358	0.001	0.001	0.000	0.000	0.000	0.000
188	A	335	TYR	0	0.028	-0.009	39.014	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	336	PRO	0	-0.031	-0.014	40.985	0.002	0.002	0.000	0.000	0.000	0.000
190	A	337	THR	0	0.028	0.025	43.111	0.001	0.001	0.000	0.000	0.000	0.000
191	A	338	PHE	0	-0.050	-0.026	45.352	0.000	0.000	0.000	0.000	0.000	0.000
192	A	339	ALA	0	0.022	0.019	47.998	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:148:MET)