FMO DATABASE

FMODB ID: VQQ31

Calculation Name: 1XTZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q12189

Base Structure: X-ray

Registration Date: 2023-09-21

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	246
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3137249.49838
FMO2-HF: Nuclear repulsion	3043077.508993
FMO2-HF: Total energy	-94171.989387
FMO2-MP2: Total energy	-94453.427865

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:19:GLU)

Summations of interaction energy for fragment #1(A:19: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.
-144.36	-144.248	27.924	-15.099	-12.933	0.137

Interaction energy analysis for fragmet #1(A:19:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.858 / q_NPA : -0.924

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	21	ALA	0	0.007	0.026	3.608	-4.319	-2.484	0.007	-0.718	-1.123	0.002
4	A	22	LYS	1	0.818	0.896	2.151	-117.465	-109.399	3.965	-5.877	-6.153	0.078
5	A	23	ARG	1	1.009	0.999	4.080	-33.809	-33.536	-0.001	-0.088	-0.184	0.000
6	A	24	ALA	0	-0.011	0.011	6.021	-3.832	-3.832	0.000	0.000	0.000	0.000
7	A	25	ALA	0	-0.002	-0.008	8.118	-2.772	-2.772	0.000	0.000	0.000	0.000
8	A	26	ALA	0	-0.013	-0.012	8.529	-2.443	-2.443	0.000	0.000	0.000	0.000
9	A	27	TYR	0	-0.057	-0.066	9.476	-2.837	-2.837	0.000	0.000	0.000	0.000
10	A	28	ARG	1	0.848	0.899	12.333	-18.414	-18.414	0.000	0.000	0.000	0.000
11	A	29	ALA	0	-0.020	0.005	13.369	-1.325	-1.325	0.000	0.000	0.000	0.000
12	A	30	VAL	0	0.021	0.008	14.074	-1.204	-1.204	0.000	0.000	0.000	0.000
13	A	31	ASP	-1	-0.791	-0.868	16.213	16.779	16.779	0.000	0.000	0.000	0.000
14	A	32	GLU	-1	-0.841	-0.904	17.926	14.944	14.944	0.000	0.000	0.000	0.000
15	A	33	ASN	0	-0.096	-0.061	18.096	-1.459	-1.459	0.000	0.000	0.000	0.000
16	A	34	LEU	0	-0.012	-0.002	19.396	-0.439	-0.439	0.000	0.000	0.000	0.000
17	A	35	LYS	1	0.938	0.972	21.343	-11.702	-11.702	0.000	0.000	0.000	0.000
18	A	36	PHE	0	-0.005	-0.013	20.964	-0.270	-0.270	0.000	0.000	0.000	0.000
19	A	37	ASP	-1	-0.903	-0.940	26.165	10.169	10.169	0.000	0.000	0.000	0.000
20	A	38	ASP	-1	-0.962	-0.981	28.203	10.166	10.166	0.000	0.000	0.000	0.000
21	A	39	HIS	0	-0.077	-0.034	24.109	0.237	0.237	0.000	0.000	0.000	0.000
22	A	40	LYS	1	0.964	0.977	26.382	-10.237	-10.237	0.000	0.000	0.000	0.000
23	A	41	ILE	0	-0.051	-0.027	25.205	0.276	0.276	0.000	0.000	0.000	0.000
24	A	42	ILE	0	0.047	0.018	19.181	0.098	0.098	0.000	0.000	0.000	0.000
25	A	43	GLY	0	-0.016	-0.016	20.142	0.097	0.097	0.000	0.000	0.000	0.000
26	A	44	ILE	0	0.023	0.000	14.278	0.833	0.833	0.000	0.000	0.000	0.000
27	A	45	GLY	0	0.048	0.013	14.647	-0.579	-0.579	0.000	0.000	0.000	0.000
28	A	46	SER	0	-0.019	-0.038	13.030	0.869	0.869	0.000	0.000	0.000	0.000
29	A	47	GLY	0	-0.067	-0.036	9.784	1.413	1.413	0.000	0.000	0.000	0.000
30	A	48	SER	0	0.038	0.022	4.851	0.164	0.280	-0.001	-0.006	-0.108	0.000
31	A	49	THR	0	-0.013	-0.005	4.356	15.541	15.805	-0.001	-0.012	-0.250	0.000
32	A	50	VAL	0	0.039	0.024	6.506	-2.544	-2.544	0.000	0.000	0.000	0.000
33	A	51	VAL	0	0.029	0.035	5.688	-2.986	-2.986	0.000	0.000	0.000	0.000
34	A	52	TYR	0	0.002	-0.039	1.573	-29.125	-39.567	23.955	-8.398	-5.115	0.057
35	A	53	VAL	0	-0.013	-0.004	8.522	-2.750	-2.750	0.000	0.000	0.000	0.000
36	A	54	ALA	0	-0.001	0.003	11.481	-2.038	-2.038	0.000	0.000	0.000	0.000
37	A	55	GLU	-1	-0.838	-0.868	8.635	29.334	29.334	0.000	0.000	0.000	0.000
38	A	56	ARG	1	0.791	0.892	12.111	-20.735	-20.735	0.000	0.000	0.000	0.000
39	A	57	ILE	0	0.003	-0.016	13.719	-1.544	-1.544	0.000	0.000	0.000	0.000
40	A	58	GLY	0	0.068	0.025	15.726	-1.165	-1.165	0.000	0.000	0.000	0.000
41	A	59	GLN	0	-0.020	-0.018	12.091	-2.128	-2.128	0.000	0.000	0.000	0.000
42	A	60	TYR	0	-0.066	-0.050	16.949	-1.143	-1.143	0.000	0.000	0.000	0.000
43	A	61	LEU	0	-0.030	-0.004	19.805	-0.883	-0.883	0.000	0.000	0.000	0.000
44	A	62	HIS	0	-0.071	-0.038	18.543	-0.842	-0.842	0.000	0.000	0.000	0.000
45	A	63	ASP	-1	-0.886	-0.929	21.364	12.431	12.431	0.000	0.000	0.000	0.000
46	A	64	PRO	0	0.000	-0.004	23.155	-0.247	-0.247	0.000	0.000	0.000	0.000
47	A	65	LYS	1	0.882	0.948	24.973	-12.168	-12.168	0.000	0.000	0.000	0.000
48	A	66	PHE	0	0.005	-0.009	23.260	-0.263	-0.263	0.000	0.000	0.000	0.000
49	A	67	TYR	0	0.007	0.030	24.950	-0.105	-0.105	0.000	0.000	0.000	0.000
50	A	68	GLU	-1	-0.893	-0.950	25.900	10.093	10.093	0.000	0.000	0.000	0.000
51	A	69	VAL	0	-0.024	-0.016	26.841	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	70	ALA	0	0.036	0.003	22.535	0.070	0.070	0.000	0.000	0.000	0.000
53	A	71	SER	0	-0.008	-0.009	24.059	0.395	0.395	0.000	0.000	0.000	0.000
54	A	72	LYS	1	0.840	0.926	26.251	-10.120	-10.120	0.000	0.000	0.000	0.000
55	A	73	PHE	0	-0.006	0.027	21.669	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	74	ILE	0	-0.027	-0.010	24.535	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	75	CYS	0	-0.031	-0.005	19.210	0.079	0.079	0.000	0.000	0.000	0.000
58	A	76	ILE	0	-0.003	0.000	21.164	-0.331	-0.331	0.000	0.000	0.000	0.000
59	A	77	PRO	0	0.005	0.006	18.405	0.756	0.756	0.000	0.000	0.000	0.000
60	A	78	THR	0	-0.034	-0.006	16.345	-0.263	-0.263	0.000	0.000	0.000	0.000
61	A	79	GLY	0	0.117	0.066	18.331	0.040	0.040	0.000	0.000	0.000	0.000
62	A	80	PHE	0	0.014	-0.004	17.429	0.401	0.401	0.000	0.000	0.000	0.000
63	A	81	GLN	0	0.005	0.002	9.969	-0.303	-0.303	0.000	0.000	0.000	0.000
64	A	82	SER	0	-0.010	0.015	13.196	0.346	0.346	0.000	0.000	0.000	0.000
65	A	83	ARG	1	1.001	0.981	14.629	-14.681	-14.681	0.000	0.000	0.000	0.000
66	A	84	ASN	0	-0.032	-0.027	13.340	-1.922	-1.922	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.030	0.026	9.330	0.070	0.070	0.000	0.000	0.000	0.000
68	A	86	ILE	0	-0.008	0.020	13.378	-0.178	-0.178	0.000	0.000	0.000	0.000
69	A	87	LEU	0	-0.016	-0.007	16.734	-0.607	-0.607	0.000	0.000	0.000	0.000
70	A	88	ASP	-1	-0.968	-0.979	13.451	21.845	21.845	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.020	-0.037	12.253	-0.172	-0.172	0.000	0.000	0.000	0.000
72	A	90	LYS	1	0.834	0.923	16.245	-17.213	-17.213	0.000	0.000	0.000	0.000
73	A	91	LEU	0	0.029	0.027	17.032	-0.726	-0.726	0.000	0.000	0.000	0.000
74	A	92	GLN	0	-0.044	-0.040	20.674	-0.296	-0.296	0.000	0.000	0.000	0.000
75	A	93	LEU	0	0.000	0.004	20.320	0.430	0.430	0.000	0.000	0.000	0.000
76	A	94	GLY	0	-0.015	-0.011	23.052	-0.687	-0.687	0.000	0.000	0.000	0.000
77	A	95	SER	0	-0.008	-0.015	24.154	0.464	0.464	0.000	0.000	0.000	0.000
78	A	96	ILE	0	0.069	0.021	25.088	-0.289	-0.289	0.000	0.000	0.000	0.000
79	A	97	GLU	-1	-0.910	-0.961	26.873	11.257	11.257	0.000	0.000	0.000	0.000
80	A	98	GLN	0	-0.076	-0.032	29.712	-0.567	-0.567	0.000	0.000	0.000	0.000
81	A	99	TYR	0	-0.034	-0.021	27.466	-0.341	-0.341	0.000	0.000	0.000	0.000
82	A	100	PRO	0	0.035	0.028	28.071	0.344	0.344	0.000	0.000	0.000	0.000
83	A	101	ARG	1	0.878	0.930	29.428	-9.469	-9.469	0.000	0.000	0.000	0.000
84	A	102	ILE	0	0.045	0.028	23.181	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	103	ASP	-1	-0.845	-0.905	25.687	11.269	11.269	0.000	0.000	0.000	0.000
86	A	104	ILE	0	-0.026	-0.009	20.200	-0.063	-0.063	0.000	0.000	0.000	0.000
87	A	105	ALA	0	0.014	0.026	19.692	0.210	0.210	0.000	0.000	0.000	0.000
88	A	106	PHE	0	0.019	0.015	14.388	0.119	0.119	0.000	0.000	0.000	0.000
89	A	107	ASP	-1	-0.762	-0.912	13.809	23.330	23.330	0.000	0.000	0.000	0.000
90	A	108	GLY	0	0.000	0.011	11.379	0.599	0.599	0.000	0.000	0.000	0.000
91	A	109	ALA	0	-0.007	-0.010	11.855	-2.403	-2.403	0.000	0.000	0.000	0.000
92	A	110	ASP	-1	-0.858	-0.932	11.969	27.473	27.473	0.000	0.000	0.000	0.000
93	A	111	GLU	-1	-0.790	-0.900	13.524	18.135	18.135	0.000	0.000	0.000	0.000
94	A	112	VAL	0	-0.022	-0.001	15.155	-0.472	-0.472	0.000	0.000	0.000	0.000
95	A	113	ASP	-1	-0.792	-0.904	17.909	13.920	13.920	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.872	-0.945	21.157	12.144	12.144	0.000	0.000	0.000	0.000
97	A	115	ASN	0	-0.099	-0.057	23.240	-0.561	-0.561	0.000	0.000	0.000	0.000
98	A	116	LEU	0	-0.075	-0.030	19.409	-0.109	-0.109	0.000	0.000	0.000	0.000
99	A	117	GLN	0	0.054	0.048	21.773	0.324	0.324	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.050	-0.036	17.565	0.828	0.828	0.000	0.000	0.000	0.000
101	A	119	ILE	0	0.008	0.018	17.570	-0.949	-0.949	0.000	0.000	0.000	0.000
102	A	120	LYS	1	0.808	0.912	14.904	-19.948	-19.948	0.000	0.000	0.000	0.000
103	A	121	GLY	0	0.095	0.037	15.785	-1.172	-1.172	0.000	0.000	0.000	0.000
104	A	122	GLY	0	-0.002	0.002	13.744	-0.607	-0.607	0.000	0.000	0.000	0.000
105	A	123	GLY	0	-0.025	-0.021	13.651	0.190	0.190	0.000	0.000	0.000	0.000
106	A	124	ALA	0	-0.052	-0.030	14.252	-0.640	-0.640	0.000	0.000	0.000	0.000
107	A	125	CYS	0	-0.003	0.007	16.444	-0.935	-0.935	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.043	0.015	18.377	-0.121	-0.121	0.000	0.000	0.000	0.000
109	A	127	PHE	0	0.002	0.001	19.857	-0.368	-0.368	0.000	0.000	0.000	0.000
110	A	128	GLN	0	0.005	-0.010	20.909	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	129	GLU	-1	-0.834	-0.938	15.412	21.078	21.078	0.000	0.000	0.000	0.000
112	A	130	LYS	1	0.840	0.933	19.632	-13.588	-13.588	0.000	0.000	0.000	0.000
113	A	131	LEU	0	-0.033	0.016	22.774	-0.499	-0.499	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.009	0.008	20.261	-0.497	-0.497	0.000	0.000	0.000	0.000
115	A	133	SER	0	0.000	-0.023	20.446	-0.346	-0.346	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.085	-0.051	22.365	-0.489	-0.489	0.000	0.000	0.000	0.000
117	A	135	SER	0	-0.019	-0.017	25.458	-0.756	-0.756	0.000	0.000	0.000	0.000
118	A	136	ALA	0	-0.059	-0.017	23.708	-0.278	-0.278	0.000	0.000	0.000	0.000
119	A	137	LYS	1	0.899	0.952	25.648	-11.105	-11.105	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.049	-0.013	22.052	-0.269	-0.269	0.000	0.000	0.000	0.000
121	A	139	PHE	0	0.020	0.010	17.682	0.406	0.406	0.000	0.000	0.000	0.000
122	A	140	ILE	0	-0.019	-0.008	15.570	-0.259	-0.259	0.000	0.000	0.000	0.000
123	A	141	VAL	0	0.028	0.011	13.798	0.921	0.921	0.000	0.000	0.000	0.000
124	A	142	VAL	0	-0.001	0.006	8.999	-0.328	-0.328	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.059	-0.039	8.834	2.180	2.180	0.000	0.000	0.000	0.000
126	A	144	ASP	-1	-0.749	-0.845	5.906	42.872	42.872	0.000	0.000	0.000	0.000
127	A	145	SER	0	0.046	0.021	8.000	-1.602	-1.602	0.000	0.000	0.000	0.000
128	A	146	ARG	1	0.829	0.880	6.953	-40.368	-40.368	0.000	0.000	0.000	0.000
129	A	147	LYS	1	0.819	0.911	8.815	-34.894	-34.894	0.000	0.000	0.000	0.000
130	A	148	LYS	1	0.944	1.003	12.861	-18.483	-18.483	0.000	0.000	0.000	0.000
131	A	149	SER	0	-0.013	-0.033	15.576	-0.377	-0.377	0.000	0.000	0.000	0.000
132	A	150	PRO	0	-0.058	-0.039	18.522	-0.456	-0.456	0.000	0.000	0.000	0.000
133	A	151	LYS	1	0.878	0.951	21.091	-11.972	-11.972	0.000	0.000	0.000	0.000
134	A	152	HIS	0	0.040	0.034	23.481	-0.276	-0.276	0.000	0.000	0.000	0.000
135	A	153	LEU	0	0.000	0.019	19.924	0.670	0.670	0.000	0.000	0.000	0.000
136	A	154	GLY	0	0.059	0.036	20.351	-0.793	-0.793	0.000	0.000	0.000	0.000
137	A	155	LYS	1	0.915	0.988	20.059	-14.237	-14.237	0.000	0.000	0.000	0.000
138	A	156	ASN	0	-0.042	-0.053	15.641	-0.741	-0.741	0.000	0.000	0.000	0.000
139	A	157	TRP	0	-0.050	-0.002	12.317	1.782	1.782	0.000	0.000	0.000	0.000
140	A	158	ARG	1	0.828	0.878	16.891	-15.415	-15.415	0.000	0.000	0.000	0.000
141	A	159	GLN	0	-0.022	-0.019	14.880	-0.894	-0.894	0.000	0.000	0.000	0.000
142	A	160	GLY	0	0.067	0.052	19.175	-0.534	-0.534	0.000	0.000	0.000	0.000
143	A	161	VAL	0	-0.038	-0.019	19.849	1.066	1.066	0.000	0.000	0.000	0.000
144	A	162	PRO	0	0.008	0.025	18.103	-0.640	-0.640	0.000	0.000	0.000	0.000
145	A	163	ILE	0	0.000	-0.004	21.358	-0.247	-0.247	0.000	0.000	0.000	0.000
146	A	164	GLU	-1	-0.756	-0.847	23.721	13.825	13.825	0.000	0.000	0.000	0.000
147	A	165	ILE	0	0.004	-0.004	25.510	-0.485	-0.485	0.000	0.000	0.000	0.000
148	A	166	VAL	0	0.041	0.013	28.956	0.143	0.143	0.000	0.000	0.000	0.000
149	A	167	PRO	0	0.043	0.031	29.729	-0.160	-0.160	0.000	0.000	0.000	0.000
150	A	168	SER	0	-0.027	-0.014	31.705	0.028	0.028	0.000	0.000	0.000	0.000
151	A	169	SER	0	-0.055	-0.027	32.701	-0.215	-0.215	0.000	0.000	0.000	0.000
152	A	170	TYR	0	0.037	0.013	30.666	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	171	VAL	0	0.009	0.006	32.329	0.098	0.098	0.000	0.000	0.000	0.000
154	A	172	ARG	1	0.885	0.928	35.191	-8.460	-8.460	0.000	0.000	0.000	0.000
155	A	173	VAL	0	0.043	0.025	30.467	-0.045	-0.045	0.000	0.000	0.000	0.000
156	A	174	LYS	1	0.916	0.952	30.311	-10.396	-10.396	0.000	0.000	0.000	0.000
157	A	175	ASN	0	0.006	-0.003	32.549	0.128	0.128	0.000	0.000	0.000	0.000
158	A	176	ASP	-1	-0.790	-0.880	35.268	8.624	8.624	0.000	0.000	0.000	0.000
159	A	177	LEU	0	-0.038	-0.022	28.923	0.010	0.010	0.000	0.000	0.000	0.000
160	A	178	LEU	0	-0.027	-0.013	31.824	0.079	0.079	0.000	0.000	0.000	0.000
161	A	179	GLU	-1	-0.971	-0.981	34.322	8.130	8.130	0.000	0.000	0.000	0.000
162	A	180	GLN	0	-0.055	-0.035	36.963	-0.308	-0.308	0.000	0.000	0.000	0.000
163	A	181	LEU	0	-0.094	-0.042	32.040	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	182	HIS	0	-0.023	0.005	33.491	0.250	0.250	0.000	0.000	0.000	0.000
165	A	183	ALA	0	-0.036	-0.013	29.315	0.208	0.208	0.000	0.000	0.000	0.000
166	A	184	GLU	-1	-0.907	-0.958	28.344	10.979	10.979	0.000	0.000	0.000	0.000
167	A	185	LYS	1	0.855	0.928	24.388	-12.896	-12.896	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.009	0.015	27.079	0.301	0.301	0.000	0.000	0.000	0.000
169	A	187	ASP	-1	-0.880	-0.934	24.425	12.034	12.034	0.000	0.000	0.000	0.000
170	A	188	ILE	0	-0.013	0.002	25.197	0.279	0.279	0.000	0.000	0.000	0.000
171	A	189	ARG	1	0.780	0.861	16.695	-18.114	-18.114	0.000	0.000	0.000	0.000
172	A	190	GLN	0	-0.041	-0.038	22.360	-0.576	-0.576	0.000	0.000	0.000	0.000
173	A	191	GLY	0	0.021	0.002	20.492	0.790	0.790	0.000	0.000	0.000	0.000
174	A	192	GLY	0	-0.028	-0.002	19.344	0.723	0.723	0.000	0.000	0.000	0.000
175	A	193	SER	0	-0.001	-0.021	18.816	-0.426	-0.426	0.000	0.000	0.000	0.000
176	A	194	ALA	0	-0.002	0.013	18.476	-0.556	-0.556	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.851	0.916	20.598	-13.237	-13.237	0.000	0.000	0.000	0.000
178	A	196	ALA	0	0.042	0.032	23.478	0.123	0.123	0.000	0.000	0.000	0.000
179	A	197	GLY	0	0.016	0.005	26.295	-0.278	-0.278	0.000	0.000	0.000	0.000
180	A	198	PRO	0	-0.011	0.011	24.907	0.596	0.596	0.000	0.000	0.000	0.000
181	A	199	VAL	0	0.039	0.012	19.721	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	200	VAL	0	-0.041	-0.022	22.863	-0.569	-0.569	0.000	0.000	0.000	0.000
183	A	201	THR	0	-0.040	-0.036	21.799	0.404	0.404	0.000	0.000	0.000	0.000
184	A	202	ASP	-1	-0.834	-0.930	19.634	16.165	16.165	0.000	0.000	0.000	0.000
185	A	203	ASN	0	-0.101	-0.055	22.978	-0.604	-0.604	0.000	0.000	0.000	0.000
186	A	204	ASN	0	-0.056	-0.024	25.937	-0.358	-0.358	0.000	0.000	0.000	0.000
187	A	205	ASN	0	-0.014	-0.008	26.358	-0.900	-0.900	0.000	0.000	0.000	0.000
188	A	206	PHE	0	0.001	-0.001	25.719	0.344	0.344	0.000	0.000	0.000	0.000
189	A	207	ILE	0	0.034	0.009	20.548	0.051	0.051	0.000	0.000	0.000	0.000
190	A	208	ILE	0	-0.028	-0.011	23.881	-0.203	-0.203	0.000	0.000	0.000	0.000
191	A	209	ASP	-1	-0.767	-0.849	20.087	16.831	16.831	0.000	0.000	0.000	0.000
192	A	210	ALA	0	0.008	-0.015	22.852	-0.455	-0.455	0.000	0.000	0.000	0.000
193	A	211	ASP	-1	-0.824	-0.905	24.135	13.631	13.631	0.000	0.000	0.000	0.000
194	A	212	PHE	0	0.015	-0.011	25.083	-0.536	-0.536	0.000	0.000	0.000	0.000
195	A	213	GLY	0	0.089	0.064	25.834	-0.313	-0.313	0.000	0.000	0.000	0.000
196	A	214	GLU	-1	-0.994	-1.013	24.026	13.262	13.262	0.000	0.000	0.000	0.000
197	A	215	ILE	0	-0.014	-0.009	23.760	-0.535	-0.535	0.000	0.000	0.000	0.000
198	A	216	SER	0	-0.004	-0.009	26.836	0.206	0.206	0.000	0.000	0.000	0.000
199	A	217	ASP	-1	-0.889	-0.954	29.506	9.996	9.996	0.000	0.000	0.000	0.000
200	A	218	PRO	0	0.026	0.006	25.748	-0.166	-0.166	0.000	0.000	0.000	0.000
201	A	219	ARG	1	0.900	0.945	27.817	-10.639	-10.639	0.000	0.000	0.000	0.000
202	A	220	LYS	1	0.872	0.942	30.104	-9.372	-9.372	0.000	0.000	0.000	0.000
203	A	221	LEU	0	0.066	0.042	27.021	-0.127	-0.127	0.000	0.000	0.000	0.000
204	A	222	HIS	0	0.025	0.031	27.394	0.182	0.182	0.000	0.000	0.000	0.000
205	A	223	ARG	1	0.904	0.943	29.141	-9.284	-9.284	0.000	0.000	0.000	0.000
206	A	224	GLU	-1	-0.884	-0.940	32.725	9.259	9.259	0.000	0.000	0.000	0.000
207	A	225	ILE	0	0.038	0.017	27.557	-0.139	-0.139	0.000	0.000	0.000	0.000
208	A	226	LYS	1	0.882	0.949	29.634	-10.751	-10.751	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.049	-0.023	31.730	-0.192	-0.192	0.000	0.000	0.000	0.000
210	A	228	LEU	0	-0.020	0.006	32.303	-0.305	-0.305	0.000	0.000	0.000	0.000
211	A	229	VAL	0	0.005	-0.003	34.752	0.111	0.111	0.000	0.000	0.000	0.000
212	A	230	GLY	0	0.017	-0.007	33.960	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	231	VAL	0	-0.028	0.007	28.957	0.400	0.400	0.000	0.000	0.000	0.000
214	A	232	VAL	0	-0.050	-0.016	27.959	-0.290	-0.290	0.000	0.000	0.000	0.000
215	A	233	GLU	-1	-0.850	-0.925	25.000	12.042	12.042	0.000	0.000	0.000	0.000
216	A	234	THR	0	-0.007	-0.038	25.097	0.407	0.407	0.000	0.000	0.000	0.000
217	A	235	GLY	0	0.034	0.008	20.918	0.196	0.196	0.000	0.000	0.000	0.000
218	A	236	LEU	0	-0.011	-0.001	20.721	0.704	0.704	0.000	0.000	0.000	0.000
219	A	237	PHE	0	-0.058	-0.021	20.144	-0.401	-0.401	0.000	0.000	0.000	0.000
220	A	238	ILE	0	-0.007	-0.013	23.034	0.151	0.151	0.000	0.000	0.000	0.000
221	A	239	ASP	-1	-0.854	-0.916	25.946	11.036	11.036	0.000	0.000	0.000	0.000
222	A	240	ASN	0	-0.023	0.001	23.074	0.162	0.162	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.013	0.002	19.678	0.009	0.009	0.000	0.000	0.000	0.000
224	A	242	SER	0	-0.028	-0.015	21.521	-0.335	-0.335	0.000	0.000	0.000	0.000
225	A	243	LYS	1	0.913	0.942	18.864	-14.644	-14.644	0.000	0.000	0.000	0.000
226	A	244	ALA	0	0.013	0.017	15.428	0.498	0.498	0.000	0.000	0.000	0.000
227	A	245	TYR	0	-0.036	-0.015	12.816	-0.897	-0.897	0.000	0.000	0.000	0.000
228	A	246	PHE	0	0.002	-0.026	10.960	1.880	1.880	0.000	0.000	0.000	0.000
229	A	247	GLY	0	0.011	0.010	8.052	-1.846	-1.846	0.000	0.000	0.000	0.000
230	A	248	ASN	0	-0.018	-0.031	8.439	2.535	2.535	0.000	0.000	0.000	0.000
231	A	249	SER	0	0.073	-0.043	6.475	1.677	1.677	0.000	0.000	0.000	0.000
232	A	250	ASP	-1	-0.957	-1.007	6.999	21.704	21.704	0.000	0.000	0.000	0.000
233	A	251	GLY	0	-0.043	-0.018	8.970	-1.787	-1.787	0.000	0.000	0.000	0.000
234	A	252	SER	0	-0.025	0.003	10.401	0.077	0.077	0.000	0.000	0.000	0.000
235	A	253	VAL	0	-0.011	-0.018	10.963	1.698	1.698	0.000	0.000	0.000	0.000
236	A	254	GLU	-1	-0.922	-0.948	13.294	16.820	16.820	0.000	0.000	0.000	0.000
237	A	255	VAL	0	-0.019	-0.021	14.860	1.080	1.080	0.000	0.000	0.000	0.000
238	A	256	THR	0	-0.032	-0.014	17.467	-0.849	-0.849	0.000	0.000	0.000	0.000
239	A	257	GLU	-1	-0.833	-0.916	19.679	13.815	13.815	0.000	0.000	0.000	0.000
240	A	258	LYS	1	0.985	0.979	22.594	-11.531	-11.531	0.000	0.000	0.000	0.000
241	A	259	HIS	0	-0.028	-0.025	25.741	-0.140	-0.140	0.000	0.000	0.000	0.000
242	A	260	HIS	0	0.045	0.040	25.476	-0.513	-0.513	0.000	0.000	0.000	0.000
243	A	261	HIS	0	0.007	0.021	25.473	0.159	0.159	0.000	0.000	0.000	0.000
244	A	262	HIS	0	-0.031	-0.016	20.744	0.596	0.596	0.000	0.000	0.000	0.000
245	A	263	HIS	1	0.816	0.886	20.535	-14.790	-14.790	0.000	0.000	0.000	0.000
246	A	264	HIS	0	0.119	0.098	17.971	1.351	1.351	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:GLU)