FMO DATABASE

FMODB ID: GNZZ1

Calculation Name: 1WYZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WYZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A031

Base Structure: X-ray

Registration Date: 2023-06-19

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	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2613909.680425
FMO2-HF: Nuclear repulsion	2525250.724441
FMO2-HF: Total energy	-88658.955984
FMO2-MP2: Total energy	-88918.938089

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: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.
-60.797	-58.897	19.936	-12.091	-9.744	0.074

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 : -0.890 / q_NPA : -0.928

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	ALA	0	-0.036	-0.041	3.804	-6.487	-4.835	-0.005	-0.680	-0.967	0.003
4	A	5	LEU	0	0.034	0.012	5.437	1.734	1.734	0.000	0.000	0.000	0.000
5	A	6	TYR	0	0.002	-0.040	1.656	-36.330	-39.557	19.835	-9.932	-6.677	0.061
6	A	7	LEU	0	-0.059	-0.036	8.054	-2.303	-2.303	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.001	-0.018	8.306	0.453	0.453	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.023	0.015	12.172	-1.490	-1.490	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.029	0.006	15.324	0.736	0.736	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.028	-0.021	17.960	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.023	-0.015	21.224	-0.244	-0.244	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.029	-0.005	24.245	-0.511	-0.511	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-1.008	-0.982	25.147	11.815	11.815	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.020	-0.004	24.387	-0.175	-0.175	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.005	0.001	23.697	0.400	0.400	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.068	0.014	16.932	0.249	0.249	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.923	-0.969	18.912	15.697	15.697	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.066	-0.032	19.950	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.034	-0.034	20.023	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.018	0.000	15.165	0.587	0.587	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.001	0.009	13.083	-0.290	-0.290	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.058	0.015	13.246	0.769	0.769	0.000	0.000	0.000	0.000
23	A	24	TYR	0	-0.008	0.006	4.884	-1.308	-1.199	-0.001	-0.005	-0.103	0.000
24	A	25	ASN	0	0.014	-0.012	8.359	5.505	5.505	0.000	0.000	0.000	0.000
25	A	26	THR	0	0.023	0.010	9.048	1.718	1.718	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.967	-0.985	6.663	34.708	34.708	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.030	0.019	3.607	0.304	1.432	0.022	-0.426	-0.724	0.003
28	A	29	ILE	0	-0.033	-0.009	5.144	-0.128	-0.139	-0.001	-0.002	0.014	0.000
29	A	30	ARG	1	0.819	0.882	8.031	-27.923	-27.923	0.000	0.000	0.000	0.000
30	A	31	GLY	0	-0.024	0.008	5.162	-1.964	-1.896	-0.001	-0.003	-0.063	0.000
31	A	32	ILE	0	-0.085	-0.036	4.955	-2.963	-2.870	-0.001	-0.003	-0.089	0.000
32	A	33	ARG	1	0.969	0.987	7.367	-30.405	-30.405	0.000	0.000	0.000	0.000
33	A	34	HIS	0	0.020	0.012	10.293	-1.103	-1.103	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.042	0.011	10.218	1.764	1.764	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.019	0.002	13.223	-1.663	-1.663	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.013	-0.024	15.726	0.479	0.479	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.804	-0.892	18.150	14.341	14.341	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.754	-0.892	20.888	12.066	12.066	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.009	0.006	20.123	0.459	0.459	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.886	0.947	21.358	-11.175	-11.175	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.007	-0.008	22.360	0.366	0.366	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.068	0.041	17.400	0.440	0.440	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.874	0.944	17.894	-14.383	-14.383	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.884	0.928	19.223	-12.090	-12.090	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.065	0.033	14.090	0.015	0.015	0.000	0.000	0.000	0.000
46	A	47	LEU	0	0.027	0.010	12.870	0.348	0.348	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.744	0.872	16.090	-17.060	-17.060	0.000	0.000	0.000	0.000
48	A	49	LYN	0	-0.004	0.017	19.018	-0.140	-0.140	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.036	0.000	12.645	0.159	0.159	0.000	0.000	0.000	0.000
50	A	51	ASP	-1	-0.796	-0.892	14.010	22.264	22.264	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.945	0.977	16.103	-15.831	-15.831	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.901	-0.956	15.791	15.872	15.872	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.050	-0.008	11.573	0.146	0.146	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.809	-0.903	15.346	15.042	15.042	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.060	-0.027	16.918	0.453	0.453	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.898	-0.947	18.473	13.581	13.581	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.034	-0.010	14.716	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.069	-0.059	16.270	0.811	0.811	0.000	0.000	0.000	0.000
59	A	60	THR	0	-0.005	0.003	14.967	-0.316	-0.316	0.000	0.000	0.000	0.000
60	A	61	PHE	0	-0.036	-0.013	16.206	0.398	0.398	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.019	0.009	15.521	-0.892	-0.892	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.014	-0.011	18.987	0.387	0.387	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.004	0.021	19.252	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	65	ASN	0	0.032	0.001	22.038	-0.433	-0.433	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.966	0.961	24.605	-10.511	-10.511	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.013	-0.009	26.668	-0.324	-0.324	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.009	0.023	23.017	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.064	0.039	25.667	0.042	0.042	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.009	-0.028	23.107	0.534	0.534	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.937	-0.969	22.551	12.706	12.706	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.858	-0.942	23.214	12.364	12.364	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.023	-0.010	18.432	0.713	0.713	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.025	0.022	18.729	1.288	1.288	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.045	-0.030	18.484	0.656	0.656	0.000	0.000	0.000	0.000
75	A	76	TYR	0	-0.040	-0.038	17.390	0.473	0.473	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.025	0.008	13.825	1.296	1.296	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.934	0.981	13.750	-13.225	-13.225	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.029	0.014	11.758	0.272	0.272	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.030	0.031	7.765	1.054	1.054	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.094	-0.045	10.302	0.942	0.942	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.027	-0.009	12.367	-0.600	-0.600	0.000	0.000	0.000	0.000
82	A	83	GLY	0	-0.019	0.001	8.504	-0.417	-0.417	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.051	-0.017	6.697	3.523	3.523	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.028	0.002	2.845	-8.982	-7.093	0.090	-1.026	-0.953	0.007
85	A	86	MET	0	-0.065	-0.011	5.861	-3.500	-3.500	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.033	0.019	7.924	3.226	3.226	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.046	-0.020	9.874	-2.299	-2.299	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.000	0.000	13.291	0.792	0.792	0.000	0.000	0.000	0.000
89	A	90	SER	0	0.019	-0.003	15.627	-0.481	-0.481	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-1.000	-0.998	19.147	13.054	13.054	0.000	0.000	0.000	0.000
91	A	99	ASP	-1	-0.876	-0.954	22.436	12.722	12.722	0.000	0.000	0.000	0.000
92	A	100	PRO	0	-0.021	0.000	21.798	0.134	0.134	0.000	0.000	0.000	0.000
93	A	101	GLY	0	0.070	0.030	18.278	0.371	0.371	0.000	0.000	0.000	0.000
94	A	102	ALA	0	-0.035	-0.027	17.431	0.833	0.833	0.000	0.000	0.000	0.000
95	A	103	ASP	-1	-0.894	-0.955	19.011	13.184	13.184	0.000	0.000	0.000	0.000
96	A	104	VAL	0	-0.020	-0.012	15.139	0.064	0.064	0.000	0.000	0.000	0.000
97	A	105	VAL	0	0.004	0.007	13.577	0.700	0.700	0.000	0.000	0.000	0.000
98	A	106	ALA	0	-0.006	0.005	15.390	0.164	0.164	0.000	0.000	0.000	0.000
99	A	107	ILE	0	-0.033	-0.002	18.036	-0.292	-0.292	0.000	0.000	0.000	0.000
100	A	108	ALA	0	0.048	0.015	12.572	-0.070	-0.070	0.000	0.000	0.000	0.000
101	A	109	GLN	0	-0.016	-0.012	12.357	0.204	0.204	0.000	0.000	0.000	0.000
102	A	110	ARG	1	0.920	0.979	15.062	-12.826	-12.826	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.058	-0.027	15.513	0.148	0.148	0.000	0.000	0.000	0.000
104	A	112	LYS	1	0.880	0.928	12.398	-19.063	-19.063	0.000	0.000	0.000	0.000
105	A	113	LEU	0	0.026	0.028	10.449	1.075	1.075	0.000	0.000	0.000	0.000
106	A	114	LYS	1	0.949	0.976	4.142	-35.917	-35.814	-0.001	-0.008	-0.093	0.000
107	A	115	VAL	0	0.028	0.017	7.580	1.444	1.444	0.000	0.000	0.000	0.000
108	A	116	ILE	0	-0.040	-0.022	4.318	-1.119	-1.023	-0.001	-0.006	-0.089	0.000
109	A	117	PRO	0	0.004	0.014	7.601	1.403	1.403	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.013	0.015	7.428	0.583	0.583	0.000	0.000	0.000	0.000
111	A	119	VAL	0	-0.014	-0.019	11.355	-1.775	-1.775	0.000	0.000	0.000	0.000
112	A	120	GLY	0	0.071	0.024	14.751	0.858	0.858	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.016	0.023	17.261	-0.628	-0.628	0.000	0.000	0.000	0.000
114	A	122	SER	0	0.061	0.018	20.964	-0.176	-0.176	0.000	0.000	0.000	0.000
115	A	123	SER	0	0.068	0.025	22.803	-0.254	-0.254	0.000	0.000	0.000	0.000
116	A	124	ILE	0	0.009	0.016	24.756	-0.531	-0.531	0.000	0.000	0.000	0.000
117	A	125	ILE	0	0.030	-0.001	21.210	-0.437	-0.437	0.000	0.000	0.000	0.000
118	A	126	LEU	0	0.030	0.021	23.950	-0.321	-0.321	0.000	0.000	0.000	0.000
119	A	127	SER	0	-0.008	-0.019	26.932	-0.520	-0.520	0.000	0.000	0.000	0.000
120	A	128	VAL	0	-0.025	-0.008	28.250	-0.385	-0.385	0.000	0.000	0.000	0.000
121	A	129	MET	0	-0.038	-0.016	25.607	-0.171	-0.171	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.026	0.023	29.877	-0.270	-0.270	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.055	-0.025	32.714	-0.390	-0.390	0.000	0.000	0.000	0.000
124	A	132	GLY	0	0.027	0.019	33.812	-0.333	-0.333	0.000	0.000	0.000	0.000
125	A	133	PHE	0	-0.081	-0.055	34.342	-0.325	-0.325	0.000	0.000	0.000	0.000
126	A	134	ASN	0	-0.014	-0.009	32.942	0.390	0.390	0.000	0.000	0.000	0.000
127	A	135	GLY	0	0.108	0.042	29.561	0.112	0.112	0.000	0.000	0.000	0.000
128	A	136	GLN	0	-0.065	-0.024	28.068	0.570	0.570	0.000	0.000	0.000	0.000
129	A	137	SER	0	-0.002	-0.008	29.710	0.047	0.047	0.000	0.000	0.000	0.000
130	A	138	PHE	0	-0.004	-0.004	24.960	-0.368	-0.368	0.000	0.000	0.000	0.000
131	A	139	ALA	0	0.028	0.022	29.364	0.240	0.240	0.000	0.000	0.000	0.000
132	A	140	PHE	0	0.040	0.015	27.016	-0.300	-0.300	0.000	0.000	0.000	0.000
133	A	141	HIS	0	-0.015	-0.037	29.607	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	142	GLY	0	0.033	0.031	30.411	-0.094	-0.094	0.000	0.000	0.000	0.000
135	A	143	TYR	0	0.021	0.025	30.797	-0.300	-0.300	0.000	0.000	0.000	0.000
136	A	144	LEU	0	-0.013	-0.011	34.374	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	145	PRO	0	0.000	-0.012	37.604	0.008	0.008	0.000	0.000	0.000	0.000
138	A	146	ILE	0	0.047	0.019	38.841	-0.138	-0.138	0.000	0.000	0.000	0.000
139	A	147	GLU	-1	-0.921	-0.953	42.162	6.732	6.732	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.082	0.011	45.518	0.065	0.065	0.000	0.000	0.000	0.000
141	A	149	GLY	0	0.027	0.032	47.684	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.860	-0.952	43.143	7.061	7.061	0.000	0.000	0.000	0.000
143	A	151	ARG	1	0.752	0.855	40.812	-7.492	-7.492	0.000	0.000	0.000	0.000
144	A	152	ALA	0	-0.002	0.007	43.576	0.093	0.093	0.000	0.000	0.000	0.000
145	A	153	LYS	1	0.941	0.981	44.978	-6.790	-6.790	0.000	0.000	0.000	0.000
146	A	154	LYS	1	0.908	0.979	35.539	-8.502	-8.502	0.000	0.000	0.000	0.000
147	A	155	LEU	0	0.022	0.015	40.479	0.097	0.097	0.000	0.000	0.000	0.000
148	A	156	LYS	1	0.849	0.912	42.302	-6.542	-6.542	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.011	-0.012	40.608	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	158	LEU	0	-0.036	-0.016	36.411	0.077	0.077	0.000	0.000	0.000	0.000
151	A	159	GLU	-1	-0.719	-0.837	39.548	6.917	6.917	0.000	0.000	0.000	0.000
152	A	160	GLN	0	-0.041	-0.032	42.069	0.025	0.025	0.000	0.000	0.000	0.000
153	A	161	ARG	1	0.902	0.940	35.905	-8.509	-8.509	0.000	0.000	0.000	0.000
154	A	162	VAL	0	-0.038	0.008	38.334	0.083	0.083	0.000	0.000	0.000	0.000
155	A	163	TYR	0	-0.100	-0.084	39.605	0.022	0.022	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.033	-0.003	41.082	-0.065	-0.065	0.000	0.000	0.000	0.000
157	A	165	GLU	-1	-0.802	-0.889	35.417	8.487	8.487	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.038	-0.008	36.613	0.111	0.111	0.000	0.000	0.000	0.000
159	A	167	GLN	0	0.006	0.025	32.576	0.185	0.185	0.000	0.000	0.000	0.000
160	A	168	THR	0	-0.013	-0.015	32.557	-0.316	-0.316	0.000	0.000	0.000	0.000
161	A	169	GLN	0	-0.035	-0.016	33.217	0.259	0.259	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.006	-0.002	29.352	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	171	PHE	0	-0.009	-0.012	32.509	0.059	0.059	0.000	0.000	0.000	0.000
164	A	172	ILE	0	0.022	0.009	29.580	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.741	-0.892	33.524	8.021	8.021	0.000	0.000	0.000	0.000
166	A	174	THR	0	-0.021	0.009	35.054	0.193	0.193	0.000	0.000	0.000	0.000
167	A	175	PRO	0	0.045	-0.005	34.338	-0.247	-0.247	0.000	0.000	0.000	0.000
168	A	176	TYR	0	0.034	0.016	37.076	-0.192	-0.192	0.000	0.000	0.000	0.000
169	A	177	ARG	1	0.877	0.948	39.798	-7.660	-7.660	0.000	0.000	0.000	0.000
170	A	178	ASN	0	0.000	0.007	36.765	-0.081	-0.081	0.000	0.000	0.000	0.000
171	A	179	HIS	0	0.050	0.009	40.749	-0.164	-0.164	0.000	0.000	0.000	0.000
172	A	180	LYS	1	0.851	0.919	44.236	-6.932	-6.932	0.000	0.000	0.000	0.000
173	A	181	MET	0	-0.027	0.006	39.733	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	182	ILE	0	0.016	0.018	42.192	-0.062	-0.062	0.000	0.000	0.000	0.000
175	A	183	GLU	-1	-0.838	-0.904	44.295	6.252	6.252	0.000	0.000	0.000	0.000
176	A	184	ASP	-1	-0.786	-0.888	44.736	6.849	6.849	0.000	0.000	0.000	0.000
177	A	185	ILE	0	-0.023	-0.012	41.008	-0.084	-0.084	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.012	-0.013	44.921	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	187	GLN	0	-0.068	-0.035	48.068	-0.200	-0.200	0.000	0.000	0.000	0.000
180	A	188	ASN	0	-0.046	-0.033	46.831	-0.178	-0.178	0.000	0.000	0.000	0.000
181	A	189	CYS	0	-0.065	-0.009	44.491	0.033	0.033	0.000	0.000	0.000	0.000
182	A	190	ARG	1	0.867	0.937	45.353	-6.872	-6.872	0.000	0.000	0.000	0.000
183	A	191	PRO	0	0.032	0.003	48.015	0.105	0.105	0.000	0.000	0.000	0.000
184	A	192	GLN	0	0.008	-0.020	48.529	0.141	0.141	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.038	-0.007	42.794	0.079	0.079	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.930	0.969	41.376	-7.469	-7.469	0.000	0.000	0.000	0.000
187	A	195	LEU	0	0.029	0.012	39.451	0.129	0.129	0.000	0.000	0.000	0.000
188	A	196	CYS	0	-0.057	-0.001	36.431	-0.030	-0.030	0.000	0.000	0.000	0.000
189	A	197	ILE	0	0.008	0.013	37.209	0.131	0.131	0.000	0.000	0.000	0.000
190	A	198	ALA	0	0.069	0.021	32.824	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.011	-0.029	33.575	0.187	0.187	0.000	0.000	0.000	0.000
192	A	200	ASN	0	0.032	0.017	31.539	0.147	0.147	0.000	0.000	0.000	0.000
193	A	201	ILE	0	0.007	0.006	27.650	0.071	0.071	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.039	-0.025	24.759	0.620	0.620	0.000	0.000	0.000	0.000
195	A	203	CYS	0	-0.027	-0.014	27.816	0.210	0.210	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.883	-0.942	29.807	10.416	10.416	0.000	0.000	0.000	0.000
197	A	205	GLY	0	-0.015	0.021	32.498	-0.323	-0.323	0.000	0.000	0.000	0.000
198	A	206	GLU	-1	-0.928	-0.982	30.626	10.255	10.255	0.000	0.000	0.000	0.000
199	A	207	PHE	0	-0.026	-0.007	34.113	-0.364	-0.364	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.022	0.007	31.529	0.112	0.112	0.000	0.000	0.000	0.000
201	A	209	GLN	0	0.031	0.044	36.183	-0.202	-0.202	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.005	-0.024	37.878	0.031	0.031	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.823	0.893	40.276	-7.232	-7.232	0.000	0.000	0.000	0.000
204	A	212	THR	0	0.014	0.016	43.660	0.105	0.105	0.000	0.000	0.000	0.000
205	A	213	VAL	0	0.046	0.034	45.077	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	214	LYS	1	0.856	0.904	47.081	-6.148	-6.148	0.000	0.000	0.000	0.000
207	A	215	ASP	-1	-0.856	-0.926	48.505	6.257	6.257	0.000	0.000	0.000	0.000
208	A	216	TRP	0	-0.049	-0.023	41.542	-0.025	-0.025	0.000	0.000	0.000	0.000
209	A	217	LYS	1	0.840	0.947	47.736	-6.295	-6.295	0.000	0.000	0.000	0.000
210	A	218	GLY	0	0.003	0.017	50.903	-0.045	-0.045	0.000	0.000	0.000	0.000
211	A	219	HIS	0	-0.003	-0.017	48.263	0.189	0.189	0.000	0.000	0.000	0.000
212	A	220	ILE	0	0.071	0.030	44.406	0.151	0.151	0.000	0.000	0.000	0.000
213	A	221	PRO	0	0.027	0.019	42.066	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	222	GLU	-1	-0.825	-0.927	40.132	8.096	8.096	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.025	0.008	42.628	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	224	SER	0	0.009	0.014	42.616	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	225	LYS	1	0.775	0.889	37.648	-8.484	-8.484	0.000	0.000	0.000	0.000
218	A	226	ILE	0	0.032	0.014	34.011	0.094	0.094	0.000	0.000	0.000	0.000
219	A	227	PRO	0	-0.012	-0.013	32.081	-0.188	-0.188	0.000	0.000	0.000	0.000
220	A	228	CYS	0	-0.017	0.011	33.138	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	229	ILE	0	-0.029	-0.003	29.586	0.041	0.041	0.000	0.000	0.000	0.000
222	A	230	PHE	0	-0.010	-0.001	33.449	-0.222	-0.222	0.000	0.000	0.000	0.000
223	A	231	LEU	0	-0.002	-0.004	31.685	0.170	0.170	0.000	0.000	0.000	0.000
224	A	232	LEU	0	-0.001	0.012	35.775	-0.258	-0.258	0.000	0.000	0.000	0.000
225	A	233	TYR	0	0.039	0.003	37.179	0.123	0.123	0.000	0.000	0.000	0.000
226	A	234	LYS	1	0.927	0.971	39.181	-7.859	-7.859	0.000	0.000	0.000	0.000

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