FMO DATABASE

FMODB ID: 9G762

Calculation Name: 2QLZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4J2

Base Structure: X-ray

Registration Date: 2023-03-13

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	223
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2565158.281861
FMO2-HF: Nuclear repulsion	2473750.590385
FMO2-HF: Total energy	-91407.691476
FMO2-MP2: Total energy	-91673.043466

3D Structure Molmil

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
-13.497	-12.384	-0.006	-0.444	-0.664	0.002

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.972 / q_NPA : -0.994

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	4	ASP	-1	-0.793	-0.903	3.922	21.420	22.533	-0.006	-0.444	-0.664	0.002
4	A	5	LEU	0	-0.014	-0.031	5.922	-2.579	-2.579	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.016	0.012	8.229	-2.354	-2.354	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.067	0.042	9.531	-3.179	-3.179	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.087	-0.038	9.621	-1.925	-1.925	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.024	0.002	11.897	-1.644	-1.644	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.054	0.044	13.718	-1.341	-1.341	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.052	-0.032	15.676	-1.253	-1.253	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.921	0.955	18.300	-11.300	-11.300	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.031	0.007	20.547	-0.141	-0.141	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.827	0.918	13.413	-19.152	-19.152	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.940	0.956	16.963	-14.216	-14.216	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.766	-0.857	18.570	11.535	11.535	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.010	0.023	18.855	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.036	0.018	14.004	-0.184	-0.184	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.039	-0.005	18.252	-0.408	-0.408	0.000	0.000	0.000	0.000
19	A	20	HIS	1	0.821	0.913	21.087	-12.287	-12.287	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.005	-0.017	17.728	-0.207	-0.207	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.029	-0.029	18.226	-0.155	-0.155	0.000	0.000	0.000	0.000
22	A	23	CYS	0	-0.088	-0.037	20.676	-0.711	-0.711	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.024	0.003	21.005	-0.461	-0.461	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.792	-0.882	24.607	11.663	11.663	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.025	0.030	25.252	-0.383	-0.383	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.043	0.021	29.690	0.094	0.094	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.049	-0.023	28.253	0.025	0.025	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.005	-0.013	21.665	0.214	0.214	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.025	-0.016	23.281	0.538	0.538	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.001	-0.011	26.299	-0.313	-0.313	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.017	-0.019	28.801	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.781	0.867	31.313	-9.060	-9.060	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.085	-0.038	26.013	0.067	0.067	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.005	0.009	28.747	0.250	0.250	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.004	-0.004	24.102	0.195	0.195	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.029	0.021	26.948	0.051	0.051	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.071	0.018	25.554	0.464	0.464	0.000	0.000	0.000	0.000
38	A	40	THR	0	0.016	0.007	24.230	0.690	0.690	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.034	0.016	22.078	0.657	0.657	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.019	0.010	20.681	0.741	0.741	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.015	0.007	19.784	0.746	0.746	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.937	0.975	17.044	-15.505	-15.505	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.050	0.022	16.153	1.860	1.860	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.001	0.011	14.938	1.132	1.132	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.858	0.915	14.423	-17.753	-17.753	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.049	-0.025	11.303	1.312	1.312	0.000	0.000	0.000	0.000
47	A	49	MET	0	0.031	0.014	10.324	1.803	1.803	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.767	-0.824	10.123	21.590	21.590	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.896	0.941	9.117	-20.526	-20.526	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.864	-0.920	5.932	36.617	36.617	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.055	0.028	5.471	4.118	4.118	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.001	0.002	7.172	-1.232	-1.232	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.073	-0.037	9.623	-2.522	-2.522	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.025	0.009	11.392	3.249	3.249	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.106	-0.086	14.004	-1.940	-1.940	0.000	0.000	0.000	0.000
56	A	58	TYR	0	0.031	0.009	16.732	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.861	-0.928	20.309	13.735	13.735	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.936	0.971	23.704	-10.441	-10.441	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.735	-0.892	27.279	10.159	10.159	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.927	-0.959	30.426	8.910	8.910	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.780	0.878	33.621	-9.158	-9.158	0.000	0.000	0.000	0.000
62	A	64	PHE	0	-0.006	0.008	27.224	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.001	0.004	31.388	-0.273	-0.273	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.079	0.039	32.196	-0.399	-0.399	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.040	-0.005	31.961	0.356	0.356	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.020	0.005	26.948	0.062	0.062	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.926	0.954	27.560	-9.812	-9.812	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.852	0.918	18.986	-15.526	-15.526	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.029	-0.016	22.210	-0.202	-0.202	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.035	-0.005	16.124	0.668	0.668	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.911	0.973	16.793	-16.365	-16.365	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.024	0.005	13.167	0.852	0.852	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.034	-0.019	10.104	-1.798	-1.798	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.018	0.002	7.316	1.489	1.489	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.026	0.007	10.577	-1.909	-1.909	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.824	0.899	5.406	-33.016	-33.016	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.052	0.042	10.571	-0.495	-0.495	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.025	-0.031	5.318	1.193	1.193	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.024	0.024	10.894	-1.135	-1.135	0.000	0.000	0.000	0.000
80	A	82	PHE	0	0.012	-0.004	11.908	1.121	1.121	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.024	-0.011	13.946	-0.968	-0.968	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.011	-0.007	16.786	0.558	0.558	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.012	0.002	19.170	-0.329	-0.329	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.011	-0.007	22.243	0.352	0.352	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.893	-0.935	24.255	10.105	10.105	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.047	-0.019	19.460	0.424	0.424	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.005	-0.006	12.457	0.069	0.069	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.003	0.010	13.311	0.791	0.791	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.023	-0.008	6.461	0.243	0.243	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.944	0.978	9.297	-18.459	-18.459	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.002	0.013	7.044	-0.615	-0.615	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.056	-0.039	8.085	-0.130	-0.130	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.819	-0.900	8.514	29.424	29.424	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.015	0.000	10.929	-1.359	-1.359	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.027	-0.029	14.193	1.046	1.046	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.911	-0.947	16.896	12.525	12.525	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.048	-0.025	19.581	0.360	0.360	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.851	-0.911	21.216	12.339	12.339	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.063	-0.038	24.063	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.796	0.880	21.317	-12.571	-12.571	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.912	-0.949	26.704	9.503	9.503	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.033	-0.029	22.355	0.303	0.303	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.869	-0.902	27.558	8.728	8.728	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.011	-0.009	24.758	0.251	0.251	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.001	-0.023	28.269	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.049	-0.041	26.495	-0.048	-0.048	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.036	0.008	30.464	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.013	-0.012	34.283	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.050	-0.033	28.117	0.070	0.070	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.857	-0.942	32.430	7.597	7.597	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.065	-0.041	33.290	0.207	0.207	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.992	-0.987	35.454	7.264	7.264	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.018	0.012	33.545	-0.104	-0.104	0.000	0.000	0.000	0.000
114	A	116	SER	0	0.004	-0.006	36.792	-0.044	-0.044	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.093	-0.086	37.397	0.016	0.016	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.072	0.015	30.575	0.136	0.136	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.953	0.983	32.400	-7.699	-7.699	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.792	-0.846	33.068	7.839	7.839	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.033	0.029	31.023	0.305	0.305	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.001	0.002	27.508	0.309	0.309	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.059	-0.043	28.109	0.300	0.300	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.756	-0.881	29.251	8.862	8.862	0.000	0.000	0.000	0.000
123	A	125	PHE	0	0.009	0.015	21.676	0.203	0.203	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.051	-0.027	24.665	0.440	0.440	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.822	0.901	25.311	-8.399	-8.399	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.056	0.023	25.228	0.164	0.164	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.012	-0.011	21.118	0.399	0.399	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.841	0.905	21.335	-11.792	-11.792	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.755	-0.866	23.384	10.303	10.303	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.003	-0.002	17.762	0.209	0.209	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.875	-0.924	18.401	13.570	13.570	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.803	0.898	19.462	-9.669	-9.669	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.020	0.014	19.794	0.110	0.110	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.041	-0.026	14.290	0.487	0.487	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.771	-0.857	16.724	15.313	15.313	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.027	0.029	18.567	0.060	0.060	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.026	-0.031	14.559	0.125	0.125	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.872	0.916	14.406	-15.406	-15.406	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.006	0.002	16.539	0.158	0.158	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.005	-0.006	20.094	-0.108	-0.108	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.811	-0.882	17.045	13.249	13.249	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.013	-0.011	17.338	0.447	0.447	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.005	0.017	18.829	-0.234	-0.234	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.867	0.908	20.966	-12.555	-12.555	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.024	0.004	17.849	-0.428	-0.428	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.007	-0.023	20.616	-0.221	-0.221	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.060	-0.027	22.880	-0.400	-0.400	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.044	0.027	22.932	-0.478	-0.478	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.826	0.900	23.196	-12.279	-12.279	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.953	0.978	25.033	-11.264	-11.264	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.041	0.028	28.117	-0.336	-0.336	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.799	0.873	24.189	-12.426	-12.426	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.810	-0.878	27.861	10.597	10.597	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.009	0.006	30.368	-0.249	-0.249	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.034	-0.018	32.586	-0.210	-0.210	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.033	-0.020	30.342	-0.208	-0.208	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.819	0.884	31.443	-9.868	-9.868	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.964	-0.963	36.086	7.850	7.850	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.033	-0.007	37.021	-0.228	-0.228	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.005	0.010	36.332	-0.138	-0.138	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.839	-0.910	36.064	8.423	8.423	0.000	0.000	0.000	0.000
162	A	164	MET	0	-0.029	-0.002	31.645	0.390	0.390	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.010	-0.014	32.926	-0.248	-0.248	0.000	0.000	0.000	0.000
164	A	166	GLN	0	0.017	0.023	33.504	0.191	0.191	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.018	0.010	29.292	0.158	0.158	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.013	-0.005	28.872	0.289	0.289	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.011	-0.002	29.247	0.211	0.211	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.018	0.011	30.578	0.111	0.111	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.016	-0.024	22.612	-0.153	-0.153	0.000	0.000	0.000	0.000
170	A	172	TYR	0	0.005	-0.004	25.839	0.426	0.426	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.028	0.009	27.105	0.129	0.129	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.010	0.007	27.005	-0.098	-0.098	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.101	-0.048	21.563	0.374	0.374	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.061	-0.024	24.177	0.356	0.356	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.046	0.025	26.724	-0.216	-0.216	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.882	0.929	29.936	-8.892	-8.892	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.023	0.022	30.477	0.345	0.345	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.011	-0.021	32.504	-0.304	-0.304	0.000	0.000	0.000	0.000
179	A	181	VAL	0	-0.010	-0.024	34.616	0.198	0.198	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.831	-0.899	35.196	8.467	8.467	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.833	-0.897	30.796	9.230	9.230	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.007	-0.007	31.177	0.293	0.293	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.070	-0.051	33.019	0.082	0.082	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.730	-0.850	31.314	9.670	9.670	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.849	0.921	23.986	-11.185	-11.185	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.009	-0.014	29.475	0.351	0.351	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.089	-0.045	30.277	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.006	0.026	34.069	-0.189	-0.189	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.871	0.929	37.213	-7.331	-7.331	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.757	-0.884	39.054	7.456	7.456	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.777	0.872	40.593	-6.782	-6.782	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.722	-0.856	40.148	7.397	7.397	0.000	0.000	0.000	0.000
193	A	195	VAL	0	-0.016	0.006	36.482	0.043	0.043	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.818	0.880	38.982	-7.129	-7.129	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.838	-0.865	41.803	6.702	6.702	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.839	0.889	37.909	-7.806	-7.806	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.004	-0.003	37.450	0.071	0.071	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.072	-0.049	39.719	-0.090	-0.090	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.835	-0.895	41.213	7.410	7.410	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.005	-0.004	34.220	0.010	0.010	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.009	0.009	39.590	0.031	0.031	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.876	0.960	41.799	-6.775	-6.775	0.000	0.000	0.000	0.000
203	A	205	PHE	0	-0.030	-0.030	39.315	-0.121	-0.121	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.002	0.000	35.142	0.181	0.181	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.022	0.018	38.345	-0.089	-0.089	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.002	0.005	36.640	0.216	0.216	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.863	0.929	38.969	-7.330	-7.330	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.022	-0.006	39.459	0.192	0.192	0.000	0.000	0.000	0.000
209	A	211	ILE	0	0.009	-0.006	38.880	-0.176	-0.176	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.014	-0.015	40.815	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.864	-0.910	43.415	6.479	6.479	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.001	0.001	39.369	0.038	0.038	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.016	-0.007	36.146	0.291	0.291	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.009	-0.002	35.416	-0.203	-0.203	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.031	-0.002	34.745	0.281	0.281	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.040	0.028	31.579	-0.181	-0.181	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.840	-0.925	35.667	7.083	7.083	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.911	-0.968	34.142	8.373	8.373	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.874	-0.925	37.304	7.098	7.098	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.029	-0.022	40.978	-0.073	-0.073	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.046	-0.024	35.110	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.040	-0.010	34.872	0.109	0.109	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.799	0.917	39.028	-7.355	-7.355	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)