FMO DATABASE

FMODB ID: VRG31

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	OptHSide
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	-2219529.440854
FMO2-HF: Nuclear repulsion	2140669.789454
FMO2-HF: Total energy	-78859.6514
FMO2-MP2: Total energy	-79087.416881

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.
-19.705	-6.649	9.096	-8.357	-13.79	-0.057

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 : -0.064 / q_NPA : -0.025

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	0.019	0.031	3.784	-1.275	0.976	-0.033	-1.095	-1.124	0.001
4	A	151	GLY	0	0.094	0.040	6.041	0.180	0.180	0.000	0.000	0.000	0.000
5	A	152	ASN	0	-0.051	-0.020	8.852	0.039	0.039	0.000	0.000	0.000	0.000
6	A	153	SER	0	-0.031	-0.031	10.577	0.009	0.009	0.000	0.000	0.000	0.000
7	A	154	THR	0	-0.021	-0.024	12.625	0.025	0.025	0.000	0.000	0.000	0.000
8	A	155	PRO	0	0.082	0.020	12.806	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	156	ASN	0	0.007	0.005	13.290	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	157	GLU	-1	-0.763	-0.829	12.876	0.106	0.106	0.000	0.000	0.000	0.000
11	A	158	GLN	0	-0.017	-0.023	8.327	0.078	0.078	0.000	0.000	0.000	0.000
12	A	159	GLU	-1	-0.870	-0.931	9.675	0.205	0.205	0.000	0.000	0.000	0.000
13	A	160	THR	0	-0.056	-0.047	12.158	0.034	0.034	0.000	0.000	0.000	0.000
14	A	161	PHE	0	0.001	0.000	6.043	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	162	ARG	1	0.876	0.933	5.377	0.331	0.331	0.000	0.000	0.000	0.000
16	A	163	ALA	0	0.036	0.024	9.523	0.081	0.081	0.000	0.000	0.000	0.000
17	A	164	LYS	1	0.843	0.905	12.629	-0.280	-0.280	0.000	0.000	0.000	0.000
18	A	165	VAL	0	-0.014	-0.002	7.639	0.027	0.027	0.000	0.000	0.000	0.000
19	A	166	ASP	-1	-0.862	-0.932	10.931	0.580	0.580	0.000	0.000	0.000	0.000
20	A	167	GLU	-1	-0.876	-0.911	12.691	0.220	0.220	0.000	0.000	0.000	0.000
21	A	168	ILE	0	0.006	-0.012	13.440	-0.048	-0.048	0.000	0.000	0.000	0.000
22	A	169	TRP	0	0.006	0.003	11.162	0.020	0.020	0.000	0.000	0.000	0.000
23	A	170	PHE	0	-0.040	-0.004	13.575	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	171	ARG	1	0.891	0.940	16.846	-0.224	-0.224	0.000	0.000	0.000	0.000
25	A	172	LEU	0	-0.019	0.005	14.773	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	173	THR	0	-0.017	-0.027	14.489	-0.044	-0.044	0.000	0.000	0.000	0.000
27	A	174	GLN	0	-0.029	-0.010	17.718	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	175	LYS	1	0.874	0.947	16.359	-0.181	-0.181	0.000	0.000	0.000	0.000
29	A	176	THR	0	0.034	0.006	15.671	0.030	0.030	0.000	0.000	0.000	0.000
30	A	177	ASP	-1	-0.854	-0.938	11.110	0.592	0.592	0.000	0.000	0.000	0.000
31	A	178	GLY	0	-0.018	0.007	13.117	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	179	THR	0	-0.006	-0.013	11.240	0.069	0.069	0.000	0.000	0.000	0.000
33	A	180	VAL	0	-0.036	-0.010	13.209	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	181	MET	0	0.050	0.022	14.444	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	182	ARG	1	0.859	0.913	12.974	0.125	0.125	0.000	0.000	0.000	0.000
36	A	183	ASP	-1	-0.880	-0.947	15.060	0.016	0.016	0.000	0.000	0.000	0.000
37	A	184	PHE	0	-0.060	-0.026	17.493	0.009	0.009	0.000	0.000	0.000	0.000
38	A	185	LEU	0	0.018	-0.003	11.147	0.015	0.015	0.000	0.000	0.000	0.000
39	A	186	ILE	0	0.008	0.012	13.650	0.023	0.023	0.000	0.000	0.000	0.000
40	A	187	GLU	-1	-0.811	-0.883	16.374	0.070	0.070	0.000	0.000	0.000	0.000
41	A	188	LYS	1	0.818	0.896	17.939	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	189	ALA	0	0.014	0.005	14.980	0.008	0.008	0.000	0.000	0.000	0.000
43	A	190	ALA	0	0.003	0.002	17.032	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	191	GLU	-1	-0.873	-0.927	19.640	0.082	0.082	0.000	0.000	0.000	0.000
45	A	192	TYR	0	-0.062	-0.013	18.006	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	193	PHE	0	0.010	-0.009	13.773	0.018	0.018	0.000	0.000	0.000	0.000
47	A	194	LYS	1	0.814	0.927	19.551	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	195	GLN	0	0.026	0.019	22.336	0.012	0.012	0.000	0.000	0.000	0.000
49	A	196	PRO	0	-0.010	-0.012	25.364	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	197	GLU	-1	-0.861	-0.944	28.762	0.042	0.042	0.000	0.000	0.000	0.000
51	A	198	GLN	0	-0.002	-0.003	22.031	0.004	0.004	0.000	0.000	0.000	0.000
52	A	199	PRO	0	0.015	0.004	27.062	0.006	0.006	0.000	0.000	0.000	0.000
53	A	200	LYS	1	0.846	0.885	23.756	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	201	GLN	0	-0.021	-0.032	23.553	0.009	0.009	0.000	0.000	0.000	0.000
55	A	202	ASN	0	0.022	0.032	23.719	0.002	0.002	0.000	0.000	0.000	0.000
56	A	203	ALA	0	0.028	0.019	20.613	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	204	ILE	0	-0.008	-0.010	19.263	0.006	0.006	0.000	0.000	0.000	0.000
58	A	205	GLU	-1	-0.889	-0.943	18.750	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	206	VAL	0	-0.008	0.002	17.572	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	207	ILE	0	0.013	0.006	13.821	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	208	SER	0	-0.011	0.001	13.940	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	209	ALA	0	0.014	0.011	14.605	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	210	ILE	0	-0.012	0.008	10.956	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	211	MET	0	-0.037	0.007	9.757	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	212	ALA	0	-0.029	-0.017	10.378	0.016	0.016	0.000	0.000	0.000	0.000
66	A	213	PRO	0	-0.021	-0.012	9.046	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	214	GLN	0	-0.013	-0.022	11.985	0.070	0.070	0.000	0.000	0.000	0.000
68	A	215	GLU	-1	-0.913	-0.950	15.175	-0.260	-0.260	0.000	0.000	0.000	0.000
69	A	216	GLU	-1	-0.891	-0.934	9.541	-0.459	-0.459	0.000	0.000	0.000	0.000
70	A	217	GLN	0	0.012	-0.010	13.911	0.048	0.048	0.000	0.000	0.000	0.000
71	A	218	THR	0	-0.014	0.009	12.569	0.033	0.033	0.000	0.000	0.000	0.000
72	A	219	LYS	1	0.851	0.908	7.958	0.181	0.181	0.000	0.000	0.000	0.000
73	A	220	SER	0	0.006	0.001	7.018	0.112	0.112	0.000	0.000	0.000	0.000
74	A	221	LYS	1	0.885	0.935	8.055	-0.605	-0.605	0.000	0.000	0.000	0.000
75	A	222	ALA	0	0.017	0.010	3.227	0.049	0.560	0.074	-0.115	-0.469	0.001
76	A	223	ASP	-1	-0.793	-0.905	3.670	-0.320	0.760	0.070	-0.488	-0.662	-0.004
77	A	224	LEU	0	0.035	0.016	5.567	0.026	0.026	0.000	0.000	0.000	0.000
78	A	225	TYR	0	0.006	0.002	2.674	-2.790	-1.584	1.905	-0.857	-2.253	0.001
79	A	226	LYS	1	0.955	0.965	3.022	-0.240	1.062	0.361	-0.349	-1.313	0.000
80	A	227	PHE	0	0.000	-0.007	4.841	-1.046	-0.982	0.010	-0.024	-0.049	0.000
81	A	228	LEU	0	-0.008	-0.013	8.313	-0.220	-0.220	0.000	0.000	0.000	0.000
82	A	229	ALA	0	-0.023	0.003	6.125	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	230	MET	0	-0.043	-0.002	7.561	-0.331	-0.331	0.000	0.000	0.000	0.000
84	A	231	PHE	0	-0.018	-0.020	10.068	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	232	GLY	0	-0.077	-0.021	13.405	0.014	0.014	0.000	0.000	0.000	0.000
86	A	233	PRO	0	0.066	0.054	13.571	0.057	0.057	0.000	0.000	0.000	0.000
87	A	234	TYR	0	0.006	-0.015	15.464	-0.015	-0.015	0.000	0.000	0.000	0.000
88	A	235	GLU	-1	-0.879	-0.943	16.667	0.185	0.185	0.000	0.000	0.000	0.000
89	A	236	THR	0	0.017	0.008	19.183	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	237	ILE	0	0.010	0.020	13.307	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	238	MET	0	0.016	0.014	17.555	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	239	LEU	0	-0.012	-0.005	19.974	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	240	LYS	1	0.871	0.938	15.676	-0.116	-0.116	0.000	0.000	0.000	0.000
94	A	241	ILE	0	-0.022	-0.001	15.090	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	242	ALA	0	-0.016	-0.012	17.817	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	243	SER	0	-0.034	-0.015	20.938	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	244	LEU	0	0.032	0.010	15.231	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	245	LEU	0	0.004	-0.015	16.288	-0.018	-0.018	0.000	0.000	0.000	0.000
99	A	246	LEU	0	-0.036	0.016	19.922	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	247	ILE	0	0.018	0.003	21.948	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	248	SER	0	0.018	0.013	19.423	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	249	ASN	0	-0.030	-0.026	21.555	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	250	ASN	0	-0.012	0.001	24.003	0.002	0.002	0.000	0.000	0.000	0.000
104	A	251	LYS	1	0.841	0.912	24.437	0.070	0.070	0.000	0.000	0.000	0.000
105	A	252	GLY	0	0.021	0.010	25.164	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	253	HIS	0	-0.050	-0.009	21.844	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	254	TRP	0	0.007	0.016	16.772	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	255	LEU	0	-0.032	-0.009	13.500	-0.031	-0.031	0.000	0.000	0.000	0.000
109	A	256	THR	0	-0.040	-0.019	13.248	0.029	0.029	0.000	0.000	0.000	0.000
110	A	257	PHE	0	0.029	-0.012	10.545	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	258	ASP	-1	-0.920	-0.930	10.095	-0.543	-0.543	0.000	0.000	0.000	0.000
112	A	259	PRO	0	0.047	0.005	8.105	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	260	GLN	0	-0.072	-0.044	9.705	0.053	0.053	0.000	0.000	0.000	0.000
114	A	261	ALA	0	0.108	0.057	11.240	0.101	0.101	0.000	0.000	0.000	0.000
115	A	262	GLU	-1	-0.926	-0.949	11.146	-0.645	-0.645	0.000	0.000	0.000	0.000
116	A	263	LYS	1	0.900	0.943	12.391	0.684	0.684	0.000	0.000	0.000	0.000
117	A	264	ASN	0	0.033	0.019	15.677	0.062	0.062	0.000	0.000	0.000	0.000
118	A	265	ALA	0	0.012	0.020	16.344	0.044	0.044	0.000	0.000	0.000	0.000
119	A	266	ASN	0	-0.023	-0.023	18.068	0.013	0.013	0.000	0.000	0.000	0.000
120	A	267	ASN	0	-0.055	-0.020	20.233	0.018	0.018	0.000	0.000	0.000	0.000
121	A	268	GLN	0	-0.009	0.029	19.904	0.037	0.037	0.000	0.000	0.000	0.000
122	A	269	ARG	1	0.976	0.958	23.880	0.108	0.108	0.000	0.000	0.000	0.000
123	A	270	ASP	-1	-0.931	-0.950	25.284	-0.102	-0.102	0.000	0.000	0.000	0.000
124	A	271	SER	0	-0.030	-0.027	22.724	0.005	0.005	0.000	0.000	0.000	0.000
125	A	272	ILE	0	0.011	-0.013	21.677	0.001	0.001	0.000	0.000	0.000	0.000
126	A	273	SER	0	-0.011	0.007	17.509	0.010	0.010	0.000	0.000	0.000	0.000
127	A	274	GLY	0	0.031	0.013	15.798	0.010	0.010	0.000	0.000	0.000	0.000
128	A	275	TRP	0	-0.018	-0.018	9.795	0.089	0.089	0.000	0.000	0.000	0.000
129	A	276	PHE	0	0.052	0.019	7.760	0.089	0.089	0.000	0.000	0.000	0.000
130	A	277	ASP	-1	-0.795	-0.897	6.752	-1.450	-1.450	0.000	0.000	0.000	0.000
131	A	278	GLN	0	0.003	-0.017	3.299	-0.735	-0.267	0.017	-0.076	-0.409	0.000
132	A	279	ASN	0	-0.040	-0.021	2.489	-8.068	-5.268	1.985	-1.963	-2.823	-0.025
133	A	280	GLU	-1	-0.836	-0.917	2.382	-3.602	-1.359	2.935	-2.802	-2.375	-0.031
134	A	281	PRO	0	0.028	0.004	2.458	-0.587	0.497	1.773	-0.584	-2.272	0.000
135	A	282	ASN	0	0.007	0.012	5.303	0.038	0.085	-0.001	-0.004	-0.041	0.000
136	A	283	CYS	0	-0.062	-0.019	7.939	0.122	0.122	0.000	0.000	0.000	0.000
137	A	284	LEU	0	-0.009	0.009	9.711	-0.140	-0.140	0.000	0.000	0.000	0.000
138	A	285	ILE	0	-0.006	-0.018	10.751	0.075	0.075	0.000	0.000	0.000	0.000
139	A	286	LEU	0	0.004	-0.008	14.033	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	287	LYS	1	0.839	0.935	17.631	0.233	0.233	0.000	0.000	0.000	0.000
141	A	288	THR	0	-0.007	-0.033	19.309	0.009	0.009	0.000	0.000	0.000	0.000
142	A	289	PRO	0	0.040	0.012	22.995	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	290	THR	0	-0.045	-0.006	25.422	0.003	0.003	0.000	0.000	0.000	0.000
144	A	291	GLY	0	0.048	0.016	23.460	0.007	0.007	0.000	0.000	0.000	0.000
145	A	292	ILE	0	-0.051	-0.015	16.557	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	293	ARG	1	0.914	0.965	18.594	0.122	0.122	0.000	0.000	0.000	0.000
147	A	294	LYS	1	0.850	0.925	9.561	0.338	0.338	0.000	0.000	0.000	0.000
148	A	295	ILE	0	-0.030	0.011	14.748	0.036	0.036	0.000	0.000	0.000	0.000
149	A	296	TRP	0	-0.037	-0.025	10.341	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	297	ASN	0	0.041	0.007	11.229	0.021	0.021	0.000	0.000	0.000	0.000
151	A	298	LYS	1	0.830	0.909	11.913	-0.052	-0.052	0.000	0.000	0.000	0.000
152	A	299	PRO	0	-0.021	-0.015	9.363	0.002	0.002	0.000	0.000	0.000	0.000
153	A	300	LEU	0	-0.011	-0.012	12.352	0.026	0.026	0.000	0.000	0.000	0.000
154	A	301	ILE	0	-0.030	0.001	15.150	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	302	GLU	-1	-0.874	-0.944	17.736	0.106	0.106	0.000	0.000	0.000	0.000
156	A	303	ALA	0	-0.028	-0.032	20.007	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	304	THR	0	-0.033	-0.006	21.503	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	305	GLY	0	0.003	0.011	22.677	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	306	GLN	0	-0.031	-0.030	22.256	0.000	0.000	0.000	0.000	0.000	0.000
160	A	307	TYR	0	-0.005	-0.008	17.035	0.004	0.004	0.000	0.000	0.000	0.000
161	A	308	LEU	0	0.007	0.020	16.539	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	309	MET	0	-0.045	-0.020	16.025	0.015	0.015	0.000	0.000	0.000	0.000
163	A	310	ASP	-1	-0.751	-0.850	16.802	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	311	GLU	-1	-0.852	-0.931	17.194	-0.043	-0.043	0.000	0.000	0.000	0.000
165	A	312	ASN	0	-0.139	-0.075	18.112	0.020	0.020	0.000	0.000	0.000	0.000
166	A	313	GLY	0	-0.007	0.005	19.899	0.008	0.008	0.000	0.000	0.000	0.000
167	A	314	GLU	-1	-0.925	-0.966	20.905	0.010	0.010	0.000	0.000	0.000	0.000
168	A	315	LYS	1	0.853	0.927	20.578	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	316	TYR	0	-0.041	-0.052	20.973	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	317	ASP	-1	-0.832	-0.937	22.021	0.016	0.016	0.000	0.000	0.000	0.000
171	A	318	SER	0	-0.041	-0.052	21.601	0.007	0.007	0.000	0.000	0.000	0.000
172	A	319	TRP	0	0.041	-0.001	14.505	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	320	ASP	-1	-0.815	-0.889	21.421	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	321	LYN	0	0.091	0.071	25.099	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	322	TYR	0	0.006	0.005	20.127	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	323	PHE	0	-0.051	-0.042	19.164	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	324	GLU	-1	-0.954	-0.962	24.849	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	325	MET	0	-0.050	-0.015	26.169	0.003	0.003	0.000	0.000	0.000	0.000
179	A	326	LYS	1	0.860	0.919	24.064	0.037	0.037	0.000	0.000	0.000	0.000
180	A	327	PRO	0	0.034	0.028	25.071	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	328	ILE	0	0.010	0.027	21.958	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	329	GLU	-1	-0.926	-0.964	25.410	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	330	THR	0	-0.045	-0.048	29.213	0.006	0.006	0.000	0.000	0.000	0.000
184	A	331	TYR	0	0.005	-0.012	32.540	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	332	LEU	0	-0.007	-0.017	31.375	0.002	0.002	0.000	0.000	0.000	0.000
186	A	333	THR	0	-0.062	-0.010	34.077	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	334	ALA	0	-0.004	0.019	36.613	0.002	0.002	0.000	0.000	0.000	0.000
188	A	335	TYR	0	0.037	-0.002	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	336	PRO	0	-0.024	-0.013	41.289	0.001	0.001	0.000	0.000	0.000	0.000
190	A	337	THR	0	0.021	0.025	43.630	0.001	0.001	0.000	0.000	0.000	0.000
191	A	338	PHE	0	-0.023	-0.009	45.687	0.000	0.000	0.000	0.000	0.000	0.000
192	A	339	ALA	0	-0.007	-0.001	48.228	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)