FMO DATABASE

FMODB ID: 14L1Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2227188.119384
FMO2-HF: Nuclear repulsion	2148327.512026
FMO2-HF: Total energy	-78860.607358
FMO2-MP2: Total energy	-79088.365144

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.
-18.952	-7.209	10.398	-8.075	-14.066	-0.052

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 : -0.052 / q_NPA : -0.020

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	0.005	0.023	3.793	-0.836	0.990	-0.022	-0.858	-0.946	0.001
4	A	151	GLY	0	0.066	0.022	5.973	0.135	0.135	0.000	0.000	0.000	0.000
5	A	152	ASN	0	-0.026	-0.002	9.049	0.049	0.049	0.000	0.000	0.000	0.000
6	A	153	SER	0	-0.015	-0.025	10.888	0.021	0.021	0.000	0.000	0.000	0.000
7	A	154	THR	0	-0.022	-0.032	12.655	0.014	0.014	0.000	0.000	0.000	0.000
8	A	155	PRO	0	0.070	0.019	12.569	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	156	ASN	0	-0.015	-0.004	13.146	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	157	GLU	-1	-0.731	-0.818	12.711	0.098	0.098	0.000	0.000	0.000	0.000
11	A	158	GLN	0	-0.029	-0.026	8.455	0.088	0.088	0.000	0.000	0.000	0.000
12	A	159	GLU	-1	-0.799	-0.869	9.261	0.143	0.143	0.000	0.000	0.000	0.000
13	A	160	THR	0	-0.057	-0.038	11.684	0.036	0.036	0.000	0.000	0.000	0.000
14	A	161	PHE	0	-0.002	-0.010	5.982	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	162	ARG	1	0.811	0.873	5.922	0.346	0.346	0.000	0.000	0.000	0.000
16	A	163	ALA	0	0.053	0.033	9.379	0.098	0.098	0.000	0.000	0.000	0.000
17	A	164	LYS	1	0.850	0.911	12.758	-0.281	-0.281	0.000	0.000	0.000	0.000
18	A	165	VAL	0	-0.015	0.000	7.461	0.051	0.051	0.000	0.000	0.000	0.000
19	A	166	ASP	-1	-0.868	-0.938	10.815	0.496	0.496	0.000	0.000	0.000	0.000
20	A	167	GLU	-1	-0.890	-0.920	12.633	0.232	0.232	0.000	0.000	0.000	0.000
21	A	168	ILE	0	-0.001	-0.009	13.127	-0.046	-0.046	0.000	0.000	0.000	0.000
22	A	169	TRP	0	0.002	0.001	11.245	0.010	0.010	0.000	0.000	0.000	0.000
23	A	170	PHE	0	-0.015	0.015	13.337	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	171	ARG	1	0.876	0.930	16.700	-0.231	-0.231	0.000	0.000	0.000	0.000
25	A	172	LEU	0	-0.017	0.007	14.835	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	173	THR	0	-0.035	-0.044	14.690	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	174	GLN	0	-0.030	-0.014	18.021	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	175	LYS	1	0.859	0.938	16.275	-0.166	-0.166	0.000	0.000	0.000	0.000
29	A	176	THR	0	0.034	0.008	16.051	0.035	0.035	0.000	0.000	0.000	0.000
30	A	177	ASP	-1	-0.822	-0.909	10.934	0.492	0.492	0.000	0.000	0.000	0.000
31	A	178	GLY	0	-0.036	-0.011	12.329	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	179	THR	0	0.000	-0.012	11.181	0.078	0.078	0.000	0.000	0.000	0.000
33	A	180	VAL	0	-0.029	-0.007	13.318	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	181	MET	0	0.046	0.019	14.361	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	182	ARG	1	0.852	0.910	12.513	0.125	0.125	0.000	0.000	0.000	0.000
36	A	183	ASP	-1	-0.875	-0.940	14.972	0.025	0.025	0.000	0.000	0.000	0.000
37	A	184	PHE	0	-0.030	-0.005	17.701	0.009	0.009	0.000	0.000	0.000	0.000
38	A	185	LEU	0	0.024	0.009	11.132	0.017	0.017	0.000	0.000	0.000	0.000
39	A	186	ILE	0	-0.016	0.001	13.455	0.024	0.024	0.000	0.000	0.000	0.000
40	A	187	GLU	-1	-0.816	-0.889	16.207	0.075	0.075	0.000	0.000	0.000	0.000
41	A	188	LYS	1	0.790	0.876	17.803	-0.114	-0.114	0.000	0.000	0.000	0.000
42	A	189	ALA	0	0.030	0.016	14.768	0.011	0.011	0.000	0.000	0.000	0.000
43	A	190	ALA	0	-0.015	-0.011	16.824	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	191	GLU	-1	-0.859	-0.924	19.590	0.084	0.084	0.000	0.000	0.000	0.000
45	A	192	TYR	0	-0.059	-0.017	17.955	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	193	PHE	0	0.016	-0.004	13.318	0.023	0.023	0.000	0.000	0.000	0.000
47	A	194	LYS	1	0.781	0.899	18.981	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	195	GLN	0	0.012	0.001	22.022	0.013	0.013	0.000	0.000	0.000	0.000
49	A	196	PRO	0	-0.005	0.002	24.841	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.815	-0.917	28.041	0.052	0.052	0.000	0.000	0.000	0.000
51	A	198	GLN	0	-0.007	-0.007	21.716	0.005	0.005	0.000	0.000	0.000	0.000
52	A	199	PRO	0	0.015	0.000	26.779	0.006	0.006	0.000	0.000	0.000	0.000
53	A	200	LYS	1	0.843	0.891	23.790	-0.064	-0.064	0.000	0.000	0.000	0.000
54	A	201	GLN	0	-0.021	-0.027	23.259	0.009	0.009	0.000	0.000	0.000	0.000
55	A	202	ASN	0	0.016	0.020	23.023	0.005	0.005	0.000	0.000	0.000	0.000
56	A	203	ALA	0	0.025	0.025	20.388	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	204	ILE	0	0.012	-0.004	18.810	0.010	0.010	0.000	0.000	0.000	0.000
58	A	205	GLU	-1	-0.868	-0.930	18.451	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	206	VAL	0	0.005	0.003	17.189	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	207	ILE	0	0.004	0.009	13.598	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	208	SER	0	-0.002	0.008	13.668	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	209	ALA	0	-0.006	0.009	14.217	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	210	ILE	0	0.012	0.012	10.824	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	211	MET	0	-0.047	-0.006	9.443	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	212	ALA	0	-0.017	0.010	10.385	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	213	PRO	0	-0.032	-0.037	8.442	-0.110	-0.110	0.000	0.000	0.000	0.000
67	A	214	GLN	0	-0.037	-0.033	11.592	0.086	0.086	0.000	0.000	0.000	0.000
68	A	215	GLU	-1	-0.867	-0.940	14.867	-0.270	-0.270	0.000	0.000	0.000	0.000
69	A	216	GLU	-1	-0.899	-0.926	9.154	-0.513	-0.513	0.000	0.000	0.000	0.000
70	A	217	GLN	0	0.022	-0.008	13.378	0.049	0.049	0.000	0.000	0.000	0.000
71	A	218	THR	0	-0.060	-0.021	13.674	0.037	0.037	0.000	0.000	0.000	0.000
72	A	219	LYS	1	0.851	0.915	7.877	0.196	0.196	0.000	0.000	0.000	0.000
73	A	220	SER	0	-0.005	-0.028	6.989	0.104	0.104	0.000	0.000	0.000	0.000
74	A	221	LYS	1	0.868	0.921	7.930	-0.414	-0.414	0.000	0.000	0.000	0.000
75	A	222	ALA	0	0.031	0.012	3.478	-0.126	0.414	0.123	-0.148	-0.515	0.001
76	A	223	ASP	-1	-0.798	-0.879	3.916	0.036	1.076	0.074	-0.451	-0.663	-0.004
77	A	224	LEU	0	0.054	0.030	5.768	0.006	0.006	0.000	0.000	0.000	0.000
78	A	225	TYR	0	0.006	0.011	2.748	-3.129	-1.694	1.734	-0.825	-2.345	0.001
79	A	226	LYS	1	0.953	0.960	2.896	-0.353	1.056	0.415	-0.416	-1.407	-0.001
80	A	227	PHE	0	0.002	-0.007	4.673	-1.118	-1.067	0.016	0.002	-0.069	0.000
81	A	228	LEU	0	0.016	-0.006	8.416	-0.240	-0.240	0.000	0.000	0.000	0.000
82	A	229	ALA	0	-0.011	0.008	5.982	-0.291	-0.291	0.000	0.000	0.000	0.000
83	A	230	MET	0	-0.045	0.002	7.291	-0.410	-0.410	0.000	0.000	0.000	0.000
84	A	231	PHE	0	0.005	-0.008	9.702	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	232	GLY	0	-0.059	-0.008	12.012	-0.051	-0.051	0.000	0.000	0.000	0.000
86	A	233	PRO	0	0.053	0.034	13.396	0.073	0.073	0.000	0.000	0.000	0.000
87	A	234	TYR	0	0.024	0.010	15.243	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	235	GLU	-1	-0.873	-0.950	16.434	0.212	0.212	0.000	0.000	0.000	0.000
89	A	236	THR	0	-0.008	-0.005	18.790	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	237	ILE	0	-0.020	0.018	12.741	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	238	MET	0	0.016	0.017	17.115	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	239	LEU	0	-0.004	0.000	19.485	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	240	LYS	1	0.849	0.929	15.350	-0.154	-0.154	0.000	0.000	0.000	0.000
94	A	241	ILE	0	-0.018	-0.002	14.813	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	242	ALA	0	-0.017	-0.009	17.366	-0.028	-0.028	0.000	0.000	0.000	0.000
96	A	243	SER	0	-0.042	-0.033	20.643	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	244	LEU	0	0.049	0.016	14.829	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	245	LEU	0	-0.003	-0.009	16.023	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	246	LEU	0	-0.036	0.003	19.655	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	247	ILE	0	0.009	0.000	21.434	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	248	SER	0	0.026	0.013	19.036	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	249	ASN	0	0.012	-0.004	21.151	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	250	ASN	0	-0.032	-0.007	23.851	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	251	LYS	1	0.855	0.910	23.986	0.069	0.069	0.000	0.000	0.000	0.000
105	A	252	GLY	0	-0.003	0.006	24.764	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	253	HIS	0	-0.058	-0.022	21.476	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	254	TRP	0	-0.002	0.023	16.429	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.040	-0.008	13.233	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	256	THR	0	-0.028	-0.035	13.087	0.033	0.033	0.000	0.000	0.000	0.000
110	A	257	PHE	0	0.040	-0.012	10.027	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	258	ASP	-1	-0.859	-0.898	9.826	-0.570	-0.570	0.000	0.000	0.000	0.000
112	A	259	PRO	0	0.044	0.008	7.619	-0.096	-0.096	0.000	0.000	0.000	0.000
113	A	260	GLN	0	-0.053	-0.040	9.559	0.067	0.067	0.000	0.000	0.000	0.000
114	A	261	ALA	0	0.057	0.050	11.269	0.083	0.083	0.000	0.000	0.000	0.000
115	A	262	GLU	-1	-0.880	-0.931	11.030	-0.689	-0.689	0.000	0.000	0.000	0.000
116	A	263	LYS	1	0.948	0.965	12.539	0.707	0.707	0.000	0.000	0.000	0.000
117	A	264	ASN	0	-0.022	-0.010	15.354	0.080	0.080	0.000	0.000	0.000	0.000
118	A	265	ALA	0	-0.002	0.022	16.335	0.052	0.052	0.000	0.000	0.000	0.000
119	A	266	ASN	0	-0.008	-0.017	17.783	0.011	0.011	0.000	0.000	0.000	0.000
120	A	267	ASN	0	-0.091	-0.042	19.621	0.043	0.043	0.000	0.000	0.000	0.000
121	A	268	GLN	0	-0.017	0.020	19.948	0.037	0.037	0.000	0.000	0.000	0.000
122	A	269	ARG	1	0.958	0.957	23.475	0.108	0.108	0.000	0.000	0.000	0.000
123	A	270	ASP	-1	-0.920	-0.947	24.934	-0.105	-0.105	0.000	0.000	0.000	0.000
124	A	271	SER	0	-0.002	-0.021	22.546	0.003	0.003	0.000	0.000	0.000	0.000
125	A	272	ILE	0	0.022	0.008	21.593	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	273	SER	0	-0.004	-0.002	17.636	0.006	0.006	0.000	0.000	0.000	0.000
127	A	274	GLY	0	0.033	0.012	15.258	0.009	0.009	0.000	0.000	0.000	0.000
128	A	275	TRP	0	-0.029	-0.016	9.476	0.101	0.101	0.000	0.000	0.000	0.000
129	A	276	PHE	0	0.044	0.019	7.369	0.075	0.075	0.000	0.000	0.000	0.000
130	A	277	ASP	-1	-0.762	-0.864	6.618	-1.514	-1.514	0.000	0.000	0.000	0.000
131	A	278	GLN	0	-0.017	-0.022	3.434	-1.144	-0.543	0.022	-0.124	-0.500	0.000
132	A	279	ASN	0	-0.059	-0.037	2.509	-7.047	-4.637	2.224	-1.955	-2.678	-0.022
133	A	280	GLU	-1	-0.804	-0.883	2.418	-3.258	-1.203	2.580	-2.474	-2.161	-0.028
134	A	281	PRO	0	0.008	-0.001	2.563	-0.548	-0.221	3.233	-0.821	-2.740	0.000
135	A	282	ASN	0	0.011	-0.002	5.181	0.124	0.173	-0.001	-0.005	-0.042	0.000
136	A	283	CYS	0	-0.068	-0.020	7.948	0.079	0.079	0.000	0.000	0.000	0.000
137	A	284	LEU	0	-0.005	0.012	9.566	-0.152	-0.152	0.000	0.000	0.000	0.000
138	A	285	ILE	0	0.006	-0.011	10.451	0.063	0.063	0.000	0.000	0.000	0.000
139	A	286	LEU	0	-0.002	-0.001	13.620	0.003	0.003	0.000	0.000	0.000	0.000
140	A	287	LYS	1	0.810	0.912	17.141	0.230	0.230	0.000	0.000	0.000	0.000
141	A	288	THR	0	-0.006	-0.027	19.110	0.011	0.011	0.000	0.000	0.000	0.000
142	A	289	PRO	0	0.035	0.010	22.826	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	290	THR	0	-0.022	-0.012	25.505	0.006	0.006	0.000	0.000	0.000	0.000
144	A	291	GLY	0	-0.006	0.009	23.489	0.009	0.009	0.000	0.000	0.000	0.000
145	A	292	ILE	0	-0.042	-0.010	16.675	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	293	ARG	1	0.846	0.916	18.589	0.124	0.124	0.000	0.000	0.000	0.000
147	A	294	LYS	1	0.832	0.893	9.492	0.394	0.394	0.000	0.000	0.000	0.000
148	A	295	ILE	0	-0.038	0.003	14.322	0.037	0.037	0.000	0.000	0.000	0.000
149	A	296	TRP	0	-0.048	-0.033	10.559	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	297	ASN	0	0.051	0.004	11.249	0.006	0.006	0.000	0.000	0.000	0.000
151	A	298	LYS	1	0.820	0.906	12.062	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	299	PRO	0	-0.019	-0.029	9.042	0.008	0.008	0.000	0.000	0.000	0.000
153	A	300	LEU	0	-0.037	-0.011	12.005	0.036	0.036	0.000	0.000	0.000	0.000
154	A	301	ILE	0	-0.014	0.011	14.932	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	302	GLU	-1	-0.856	-0.915	17.258	0.120	0.120	0.000	0.000	0.000	0.000
156	A	303	ALA	0	-0.030	-0.035	19.690	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	304	THR	0	-0.047	-0.038	21.165	-0.013	-0.013	0.000	0.000	0.000	0.000
158	A	305	GLY	0	0.005	0.012	22.527	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	306	GLN	0	-0.065	-0.057	21.840	0.003	0.003	0.000	0.000	0.000	0.000
160	A	307	TYR	0	0.043	0.037	17.149	0.004	0.004	0.000	0.000	0.000	0.000
161	A	308	LEU	0	-0.025	0.007	16.302	0.004	0.004	0.000	0.000	0.000	0.000
162	A	309	MET	0	-0.049	-0.020	16.215	0.013	0.013	0.000	0.000	0.000	0.000
163	A	310	ASP	-1	-0.731	-0.839	16.408	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	311	GLU	-1	-0.847	-0.927	17.224	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	312	ASN	0	-0.135	-0.075	18.125	0.017	0.017	0.000	0.000	0.000	0.000
166	A	313	GLY	0	-0.001	0.009	19.742	0.009	0.009	0.000	0.000	0.000	0.000
167	A	314	GLU	-1	-0.884	-0.944	20.764	0.013	0.013	0.000	0.000	0.000	0.000
168	A	315	LYS	1	0.813	0.901	20.620	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	316	TYR	0	-0.033	-0.048	20.659	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	317	ASP	-1	-0.808	-0.908	21.808	0.022	0.022	0.000	0.000	0.000	0.000
171	A	318	SER	0	-0.040	-0.058	21.458	0.007	0.007	0.000	0.000	0.000	0.000
172	A	319	TRP	0	0.045	0.002	13.906	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	320	ASP	-1	-0.801	-0.863	20.934	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	321	LYN	0	0.053	0.036	24.548	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	322	TYR	0	-0.004	0.002	19.895	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	323	PHE	0	-0.038	-0.039	18.642	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	324	GLU	-1	-0.951	-0.957	24.421	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	325	MET	0	-0.030	-0.021	25.832	0.000	0.000	0.000	0.000	0.000	0.000
179	A	326	LYS	1	0.861	0.921	23.899	0.037	0.037	0.000	0.000	0.000	0.000
180	A	327	PRO	0	0.030	0.036	24.640	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	328	ILE	0	-0.016	0.001	21.679	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	329	GLU	-1	-0.923	-0.956	25.476	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	330	THR	0	-0.009	-0.014	28.981	0.006	0.006	0.000	0.000	0.000	0.000
184	A	331	TYR	0	-0.018	-0.033	32.177	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	332	LEU	0	0.001	-0.008	30.731	0.002	0.002	0.000	0.000	0.000	0.000
186	A	333	THR	0	-0.033	-0.002	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	334	ALA	0	0.016	0.034	36.618	0.002	0.002	0.000	0.000	0.000	0.000
188	A	335	TYR	0	0.044	0.008	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	336	PRO	0	-0.001	-0.005	41.045	0.001	0.001	0.000	0.000	0.000	0.000
190	A	337	THR	0	0.009	0.013	43.238	0.001	0.001	0.000	0.000	0.000	0.000
191	A	338	PHE	0	-0.013	0.002	45.198	0.001	0.001	0.000	0.000	0.000	0.000
192	A	339	ALA	0	-0.042	-0.019	47.455	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)