FMO DATABASE

FMODB ID: 7244K

Calculation Name: 2OQJ-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OQJ

Chain ID: E

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-26

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2135796.996776
FMO2-HF: Nuclear repulsion	2051898.983619
FMO2-HF: Total energy	-83898.013158
FMO2-MP2: Total energy	-84141.986344

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(E:1:GLU)

Summations of interaction energy for fragment #1(E:1: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.
-26.799	-26.87	11.805	-5.16	-6.574	0.042

Interaction energy analysis for fragmet #1(E:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.889 / q_NPA : -0.952

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	E	3	GLN	0	-0.029	-0.005	1.823	-24.125	-25.233	10.679	-4.474	-5.097	0.038
4	E	4	LEU	0	0.000	-0.017	5.565	-4.632	-4.632	0.000	0.000	0.000	0.000
5	E	5	VAL	0	-0.006	-0.007	9.346	1.347	1.347	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.748	-0.868	12.013	20.962	20.962	0.000	0.000	0.000	0.000
7	E	7	SER	0	-0.052	-0.026	15.781	-0.204	-0.204	0.000	0.000	0.000	0.000
8	E	8	GLY	0	0.044	0.013	18.776	-0.320	-0.320	0.000	0.000	0.000	0.000
9	E	9	GLY	0	0.019	0.015	21.499	-0.579	-0.579	0.000	0.000	0.000	0.000
10	E	10	GLY	0	-0.005	-0.010	23.064	-0.120	-0.120	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.036	-0.013	26.232	-0.106	-0.106	0.000	0.000	0.000	0.000
12	E	12	VAL	0	0.011	0.011	29.322	-0.127	-0.127	0.000	0.000	0.000	0.000
13	E	13	LYS	1	0.836	0.931	32.019	-8.582	-8.582	0.000	0.000	0.000	0.000
14	E	14	ALA	0	0.035	0.015	35.597	0.064	0.064	0.000	0.000	0.000	0.000
15	E	15	GLY	0	-0.042	-0.029	36.621	-0.261	-0.261	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.029	-0.009	35.509	-0.092	-0.092	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.024	-0.045	32.100	-0.035	-0.035	0.000	0.000	0.000	0.000
18	E	18	LEU	0	-0.017	0.000	25.753	-0.108	-0.108	0.000	0.000	0.000	0.000
19	E	19	ILE	0	-0.020	-0.018	24.929	-0.140	-0.140	0.000	0.000	0.000	0.000
20	E	20	LEU	0	-0.017	0.014	20.880	0.207	0.207	0.000	0.000	0.000	0.000
21	E	21	SER	0	-0.013	-0.014	19.626	-0.151	-0.151	0.000	0.000	0.000	0.000
22	E	22	CYS	0	-0.044	-0.023	13.879	-0.108	-0.108	0.000	0.000	0.000	0.000
23	E	23	GLY	0	0.062	0.059	13.713	-1.165	-1.165	0.000	0.000	0.000	0.000
24	E	24	VAL	0	-0.021	-0.021	9.304	1.283	1.283	0.000	0.000	0.000	0.000
25	E	25	SER	0	0.023	0.011	5.792	-1.868	-1.868	0.000	0.000	0.000	0.000
26	E	26	ASN	0	-0.031	-0.033	2.717	-7.199	-6.162	1.126	-0.686	-1.477	0.004
27	E	27	PHE	0	-0.015	-0.012	5.546	-1.065	-1.065	0.000	0.000	0.000	0.000
28	E	28	ARG	1	0.828	0.893	8.196	-19.227	-19.227	0.000	0.000	0.000	0.000
29	E	29	ILE	0	0.021	-0.008	12.054	-0.067	-0.067	0.000	0.000	0.000	0.000
30	E	30	SER	0	-0.007	-0.003	14.028	-0.386	-0.386	0.000	0.000	0.000	0.000
31	E	31	ALA	0	-0.053	-0.006	13.697	-0.956	-0.956	0.000	0.000	0.000	0.000
32	E	32	HIS	0	-0.029	-0.020	11.554	0.874	0.874	0.000	0.000	0.000	0.000
33	E	33	THR	0	0.005	0.007	15.951	-0.820	-0.820	0.000	0.000	0.000	0.000
34	E	34	MET	0	-0.023	0.007	12.518	1.068	1.068	0.000	0.000	0.000	0.000
35	E	35	ASN	0	-0.030	-0.034	15.923	-2.005	-2.005	0.000	0.000	0.000	0.000
36	E	36	TRP	0	-0.009	0.002	16.926	0.983	0.983	0.000	0.000	0.000	0.000
37	E	37	VAL	0	-0.007	-0.005	17.713	-0.841	-0.841	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.782	0.879	19.550	-11.176	-11.176	0.000	0.000	0.000	0.000
39	E	39	ARG	1	0.887	0.945	19.736	-15.165	-15.165	0.000	0.000	0.000	0.000
40	E	40	VAL	0	0.041	0.031	22.346	-0.018	-0.018	0.000	0.000	0.000	0.000
41	E	41	PRO	0	0.007	-0.018	25.834	0.191	0.191	0.000	0.000	0.000	0.000
42	E	42	GLY	0	-0.007	0.012	27.779	-0.090	-0.090	0.000	0.000	0.000	0.000
43	E	43	GLY	0	-0.001	0.010	24.769	-0.095	-0.095	0.000	0.000	0.000	0.000
44	E	44	GLY	0	0.012	0.012	23.583	0.638	0.638	0.000	0.000	0.000	0.000
45	E	45	LEU	0	-0.015	-0.017	18.488	0.227	0.227	0.000	0.000	0.000	0.000
46	E	46	GLU	-1	-0.816	-0.895	22.527	10.898	10.898	0.000	0.000	0.000	0.000
47	E	47	TRP	0	-0.002	-0.004	20.759	0.303	0.303	0.000	0.000	0.000	0.000
48	E	48	VAL	0	-0.032	-0.013	22.261	-0.593	-0.593	0.000	0.000	0.000	0.000
49	E	49	ALA	0	0.022	-0.006	22.390	-0.637	-0.637	0.000	0.000	0.000	0.000
50	E	50	SER	0	-0.026	0.005	21.043	0.652	0.652	0.000	0.000	0.000	0.000
51	E	51	ILE	0	0.011	0.000	19.311	-0.707	-0.707	0.000	0.000	0.000	0.000
52	E	52	SER	0	0.048	0.015	20.520	0.544	0.544	0.000	0.000	0.000	0.000
53	E	52	THR	0	0.067	0.032	18.871	0.144	0.144	0.000	0.000	0.000	0.000
54	E	53	SER	0	0.024	0.008	21.283	-0.529	-0.529	0.000	0.000	0.000	0.000
55	E	54	SER	0	-0.037	-0.021	23.241	-0.417	-0.417	0.000	0.000	0.000	0.000
56	E	55	THR	0	-0.044	-0.012	25.045	-0.422	-0.422	0.000	0.000	0.000	0.000
57	E	56	TYR	0	-0.023	-0.028	26.188	-0.526	-0.526	0.000	0.000	0.000	0.000
58	E	57	ARG	1	0.874	0.928	25.434	-10.722	-10.722	0.000	0.000	0.000	0.000
59	E	58	ASP	-1	-0.803	-0.862	25.613	10.018	10.018	0.000	0.000	0.000	0.000
60	E	59	TYR	0	-0.009	-0.017	25.726	0.593	0.593	0.000	0.000	0.000	0.000
61	E	60	ALA	0	0.068	0.053	26.847	-0.383	-0.383	0.000	0.000	0.000	0.000
62	E	61	ASP	-1	-0.812	-0.914	28.520	9.307	9.307	0.000	0.000	0.000	0.000
63	E	62	ALA	0	-0.030	-0.004	30.522	-0.238	-0.238	0.000	0.000	0.000	0.000
64	E	63	VAL	0	-0.022	-0.016	27.269	-0.131	-0.131	0.000	0.000	0.000	0.000
65	E	64	LYS	1	0.852	0.924	30.762	-9.703	-9.703	0.000	0.000	0.000	0.000
66	E	65	GLY	0	0.011	0.013	31.968	-0.289	-0.289	0.000	0.000	0.000	0.000
67	E	66	ARG	1	0.659	0.812	31.541	-9.883	-9.883	0.000	0.000	0.000	0.000
68	E	67	PHE	0	0.034	0.007	26.358	0.080	0.080	0.000	0.000	0.000	0.000
69	E	68	THR	0	-0.050	-0.035	28.023	-0.357	-0.357	0.000	0.000	0.000	0.000
70	E	69	VAL	0	0.003	0.027	22.295	0.244	0.244	0.000	0.000	0.000	0.000
71	E	70	SER	0	-0.043	-0.036	23.146	-0.687	-0.687	0.000	0.000	0.000	0.000
72	E	71	ARG	1	0.731	0.847	17.492	-14.641	-14.641	0.000	0.000	0.000	0.000
73	E	72	ASP	-1	-0.837	-0.911	19.444	13.286	13.286	0.000	0.000	0.000	0.000
74	E	73	ASP	-1	-0.822	-0.917	18.312	15.433	15.433	0.000	0.000	0.000	0.000
75	E	74	LEU	0	-0.055	-0.017	18.537	0.153	0.153	0.000	0.000	0.000	0.000
76	E	75	GLU	-1	-0.911	-0.956	17.610	15.940	15.940	0.000	0.000	0.000	0.000
77	E	76	ASP	-1	-0.800	-0.855	13.298	20.679	20.679	0.000	0.000	0.000	0.000
78	E	77	PHE	0	0.015	0.012	14.598	1.078	1.078	0.000	0.000	0.000	0.000
79	E	78	VAL	0	-0.028	-0.025	16.202	-0.721	-0.721	0.000	0.000	0.000	0.000
80	E	79	TYR	0	0.012	-0.008	18.543	0.252	0.252	0.000	0.000	0.000	0.000
81	E	80	LEU	0	-0.011	-0.011	21.561	-0.283	-0.283	0.000	0.000	0.000	0.000
82	E	81	GLN	0	0.041	0.033	23.709	-0.309	-0.309	0.000	0.000	0.000	0.000
83	E	82	MET	0	-0.016	0.000	25.263	0.010	0.010	0.000	0.000	0.000	0.000
84	E	82	HIS	0	0.071	0.023	28.989	-0.296	-0.296	0.000	0.000	0.000	0.000
85	E	82	LYS	1	0.915	0.960	32.824	-8.028	-8.028	0.000	0.000	0.000	0.000
86	E	82	MET	0	-0.009	0.017	28.020	-0.027	-0.027	0.000	0.000	0.000	0.000
87	E	83	ARG	1	0.900	0.936	32.854	-9.241	-9.241	0.000	0.000	0.000	0.000
88	E	84	VAL	0	0.047	0.020	32.755	0.258	0.258	0.000	0.000	0.000	0.000
89	E	85	GLU	-1	-0.821	-0.907	31.870	9.435	9.435	0.000	0.000	0.000	0.000
90	E	86	ASP	-1	-0.763	-0.845	28.974	10.471	10.471	0.000	0.000	0.000	0.000
91	E	87	THR	0	-0.025	-0.005	27.671	0.475	0.475	0.000	0.000	0.000	0.000
92	E	88	ALA	0	-0.010	-0.007	24.006	-0.121	-0.121	0.000	0.000	0.000	0.000
93	E	89	ILE	0	-0.017	0.010	18.469	-0.052	-0.052	0.000	0.000	0.000	0.000
94	E	90	TYR	0	-0.007	-0.034	20.106	-0.244	-0.244	0.000	0.000	0.000	0.000
95	E	91	TYR	0	0.007	0.000	14.602	-0.111	-0.111	0.000	0.000	0.000	0.000
96	E	93	ALA	0	0.046	0.014	12.192	1.652	1.652	0.000	0.000	0.000	0.000
97	E	94	ARG	1	0.840	0.895	7.979	-28.300	-28.300	0.000	0.000	0.000	0.000
98	E	95	LYS	1	0.808	0.889	12.903	-14.506	-14.506	0.000	0.000	0.000	0.000
99	E	96	GLY	0	0.007	-0.008	11.954	-0.068	-0.068	0.000	0.000	0.000	0.000
100	E	97	SER	0	-0.036	-0.042	11.159	-0.055	-0.055	0.000	0.000	0.000	0.000
101	E	98	ASP	-1	-0.882	-0.940	9.032	25.578	25.578	0.000	0.000	0.000	0.000
102	E	99	ARG	1	0.838	0.910	10.435	-16.484	-16.484	0.000	0.000	0.000	0.000
103	E	100	LEU	0	-0.002	0.011	11.762	-0.736	-0.736	0.000	0.000	0.000	0.000
104	E	100	SER	0	-0.029	-0.032	14.915	-1.023	-1.023	0.000	0.000	0.000	0.000
105	E	100	ASP	-1	-0.903	-0.953	18.497	12.492	12.492	0.000	0.000	0.000	0.000
106	E	100	ASN	0	-0.055	-0.038	20.453	0.056	0.056	0.000	0.000	0.000	0.000
107	E	100	ASP	-1	-0.741	-0.797	15.100	17.232	17.232	0.000	0.000	0.000	0.000
108	E	100	PRO	0	0.000	0.012	14.095	-0.675	-0.675	0.000	0.000	0.000	0.000
109	E	100	PHE	0	-0.017	-0.018	13.608	-0.125	-0.125	0.000	0.000	0.000	0.000
110	E	101	ASP	-1	-0.774	-0.849	9.085	26.033	26.033	0.000	0.000	0.000	0.000
111	E	102	ALA	0	-0.003	0.009	6.830	2.416	2.416	0.000	0.000	0.000	0.000
112	E	103	TRP	0	-0.023	-0.043	8.348	-3.888	-3.888	0.000	0.000	0.000	0.000
113	E	104	GLY	0	0.045	0.042	8.818	3.251	3.251	0.000	0.000	0.000	0.000
114	E	105	PRO	0	-0.043	-0.026	9.971	-0.928	-0.928	0.000	0.000	0.000	0.000
115	E	106	GLY	0	0.006	-0.002	12.149	-1.514	-1.514	0.000	0.000	0.000	0.000
116	E	107	THR	0	-0.055	-0.031	15.718	-0.368	-0.368	0.000	0.000	0.000	0.000
117	E	108	VAL	0	0.007	0.002	18.828	-0.486	-0.486	0.000	0.000	0.000	0.000
118	E	109	VAL	0	0.007	0.009	22.195	-0.268	-0.268	0.000	0.000	0.000	0.000
119	E	110	THR	0	-0.019	-0.013	25.453	-0.087	-0.087	0.000	0.000	0.000	0.000
120	E	111	VAL	0	0.006	0.007	28.895	-0.180	-0.180	0.000	0.000	0.000	0.000
121	E	112	SER	0	0.021	0.001	32.119	-0.248	-0.248	0.000	0.000	0.000	0.000
122	E	113	PRO	0	0.043	-0.005	35.226	-0.101	-0.101	0.000	0.000	0.000	0.000
123	E	114	ALA	0	-0.028	0.005	38.301	-0.207	-0.207	0.000	0.000	0.000	0.000
124	E	115	SER	0	0.009	0.008	39.541	0.073	0.073	0.000	0.000	0.000	0.000
125	E	116	THR	0	-0.063	-0.060	40.500	-0.043	-0.043	0.000	0.000	0.000	0.000
126	E	117	LYS	1	0.858	0.910	43.598	-6.967	-6.967	0.000	0.000	0.000	0.000
127	E	118	GLY	0	0.054	0.038	45.408	-0.026	-0.026	0.000	0.000	0.000	0.000
128	E	119	PRO	0	-0.033	-0.017	48.529	0.092	0.092	0.000	0.000	0.000	0.000
129	E	120	SER	0	-0.040	-0.005	50.256	-0.028	-0.028	0.000	0.000	0.000	0.000
130	E	121	VAL	0	0.012	0.000	51.940	0.046	0.046	0.000	0.000	0.000	0.000
131	E	122	PHE	0	-0.001	-0.006	51.369	-0.080	-0.080	0.000	0.000	0.000	0.000
132	E	123	PRO	0	-0.003	0.008	56.679	0.007	0.007	0.000	0.000	0.000	0.000
133	E	124	LEU	0	-0.029	-0.013	56.522	0.024	0.024	0.000	0.000	0.000	0.000
134	E	125	ALA	0	0.013	-0.004	60.502	-0.074	-0.074	0.000	0.000	0.000	0.000
135	E	126	PRO	0	0.029	0.033	63.981	0.028	0.028	0.000	0.000	0.000	0.000
136	E	127	SER	0	-0.006	-0.019	65.606	-0.024	-0.024	0.000	0.000	0.000	0.000
137	E	128	SER	0	-0.005	-0.004	67.945	-0.026	-0.026	0.000	0.000	0.000	0.000
138	E	129	LYS	1	0.963	0.992	71.087	-4.445	-4.445	0.000	0.000	0.000	0.000
139	E	130	SER	0	0.027	-0.008	69.234	0.057	0.057	0.000	0.000	0.000	0.000
140	E	133	THR	0	0.008	0.025	70.548	-0.045	-0.045	0.000	0.000	0.000	0.000
141	E	134	SER	0	-0.001	-0.004	72.480	-0.054	-0.054	0.000	0.000	0.000	0.000
142	E	135	GLY	0	0.004	-0.001	75.078	0.051	0.051	0.000	0.000	0.000	0.000
143	E	136	GLY	0	0.003	0.014	75.687	-0.046	-0.046	0.000	0.000	0.000	0.000
144	E	137	THR	0	-0.037	-0.020	69.909	-0.034	-0.034	0.000	0.000	0.000	0.000
145	E	138	ALA	0	0.012	0.016	69.265	0.029	0.029	0.000	0.000	0.000	0.000
146	E	139	ALA	0	0.013	-0.004	64.386	0.004	0.004	0.000	0.000	0.000	0.000
147	E	140	LEU	0	-0.022	0.007	64.084	-0.003	-0.003	0.000	0.000	0.000	0.000
148	E	141	GLY	0	0.049	0.003	60.686	0.018	0.018	0.000	0.000	0.000	0.000
149	E	142	CYS	0	-0.066	0.005	57.897	-0.041	-0.041	0.000	0.000	0.000	0.000
150	E	143	LEU	0	0.042	0.036	51.545	0.050	0.050	0.000	0.000	0.000	0.000
151	E	144	VAL	0	0.000	-0.003	51.148	-0.038	-0.038	0.000	0.000	0.000	0.000
152	E	145	LYS	1	0.848	0.914	45.995	-6.853	-6.853	0.000	0.000	0.000	0.000
153	E	146	ASP	-1	-0.789	-0.872	44.937	7.046	7.046	0.000	0.000	0.000	0.000
154	E	147	TYR	0	-0.014	-0.014	45.777	-0.008	-0.008	0.000	0.000	0.000	0.000
155	E	148	PHE	0	0.032	0.006	38.690	0.176	0.176	0.000	0.000	0.000	0.000
156	E	149	PRO	0	0.029	0.029	42.278	-0.053	-0.053	0.000	0.000	0.000	0.000
157	E	150	GLU	-1	-0.759	-0.871	43.822	6.629	6.629	0.000	0.000	0.000	0.000
158	E	151	PRO	0	-0.016	-0.003	46.472	0.045	0.045	0.000	0.000	0.000	0.000
159	E	152	VAL	0	-0.016	-0.026	49.434	-0.039	-0.039	0.000	0.000	0.000	0.000
160	E	153	THR	0	-0.044	-0.013	52.149	-0.061	-0.061	0.000	0.000	0.000	0.000
161	E	154	VAL	0	-0.003	-0.021	55.769	0.019	0.019	0.000	0.000	0.000	0.000
162	E	156	SER	0	-0.015	0.003	58.392	-0.019	-0.019	0.000	0.000	0.000	0.000
163	E	157	TRP	0	0.028	0.009	61.290	0.013	0.013	0.000	0.000	0.000	0.000
164	E	162	ASN	0	0.024	0.003	65.105	0.009	0.009	0.000	0.000	0.000	0.000
165	E	163	SER	0	-0.011	-0.014	66.224	-0.069	-0.069	0.000	0.000	0.000	0.000
166	E	164	GLY	0	-0.004	0.003	66.302	0.003	0.003	0.000	0.000	0.000	0.000
167	E	165	ALA	0	-0.035	-0.007	67.159	-0.024	-0.024	0.000	0.000	0.000	0.000
168	E	166	LEU	0	-0.037	-0.009	67.724	-0.058	-0.058	0.000	0.000	0.000	0.000
169	E	167	THR	0	0.024	-0.001	66.324	0.065	0.065	0.000	0.000	0.000	0.000
170	E	168	SER	0	0.027	0.005	66.576	0.073	0.073	0.000	0.000	0.000	0.000
171	E	169	GLY	0	0.049	0.021	67.038	-0.008	-0.008	0.000	0.000	0.000	0.000
172	E	171	VAL	0	-0.048	-0.014	62.005	0.052	0.052	0.000	0.000	0.000	0.000
173	E	172	HIS	0	0.001	0.009	59.529	0.081	0.081	0.000	0.000	0.000	0.000
174	E	173	THR	0	-0.008	-0.013	55.263	-0.004	-0.004	0.000	0.000	0.000	0.000
175	E	174	PHE	0	-0.009	0.007	52.778	0.010	0.010	0.000	0.000	0.000	0.000
176	E	175	PRO	0	0.025	0.000	49.492	0.027	0.027	0.000	0.000	0.000	0.000
177	E	176	ALA	0	-0.018	0.011	46.831	0.003	0.003	0.000	0.000	0.000	0.000
178	E	177	VAL	0	0.006	-0.001	44.485	0.094	0.094	0.000	0.000	0.000	0.000
179	E	178	LEU	0	-0.040	-0.018	37.925	-0.032	-0.032	0.000	0.000	0.000	0.000
180	E	179	GLN	0	-0.017	-0.021	41.190	-0.035	-0.035	0.000	0.000	0.000	0.000
181	E	180	SER	0	0.042	0.010	36.917	0.078	0.078	0.000	0.000	0.000	0.000
182	E	182	SER	0	0.003	0.006	36.439	0.241	0.241	0.000	0.000	0.000	0.000
183	E	183	GLY	0	0.049	0.033	37.019	0.127	0.127	0.000	0.000	0.000	0.000
184	E	184	LEU	0	-0.084	-0.045	37.849	-0.057	-0.057	0.000	0.000	0.000	0.000
185	E	185	TYR	0	0.029	0.019	41.601	0.059	0.059	0.000	0.000	0.000	0.000
186	E	186	SER	0	-0.074	-0.053	44.624	-0.087	-0.087	0.000	0.000	0.000	0.000
187	E	187	LEU	0	0.056	0.036	47.854	0.047	0.047	0.000	0.000	0.000	0.000
188	E	188	SER	0	0.038	0.013	51.063	-0.020	-0.020	0.000	0.000	0.000	0.000
189	E	189	SER	0	-0.017	-0.006	54.691	-0.040	-0.040	0.000	0.000	0.000	0.000
190	E	190	VAL	0	0.015	-0.011	58.071	-0.011	-0.011	0.000	0.000	0.000	0.000
191	E	191	VAL	0	0.018	0.012	61.162	-0.014	-0.014	0.000	0.000	0.000	0.000
192	E	192	THR	0	-0.016	-0.002	64.834	-0.004	-0.004	0.000	0.000	0.000	0.000
193	E	193	VAL	0	0.011	0.003	67.456	-0.037	-0.037	0.000	0.000	0.000	0.000
194	E	194	PRO	0	0.068	0.037	70.882	0.012	0.012	0.000	0.000	0.000	0.000
195	E	195	SER	0	0.005	-0.007	73.421	0.017	0.017	0.000	0.000	0.000	0.000
196	E	196	SER	0	0.016	0.005	74.419	0.022	0.022	0.000	0.000	0.000	0.000
197	E	197	SER	0	-0.019	-0.013	73.941	-0.004	-0.004	0.000	0.000	0.000	0.000
198	E	198	LEU	0	-0.001	-0.007	70.303	0.017	0.017	0.000	0.000	0.000	0.000
199	E	199	GLY	0	-0.030	-0.001	73.763	0.025	0.025	0.000	0.000	0.000	0.000
200	E	200	THR	0	-0.040	-0.025	76.278	-0.051	-0.051	0.000	0.000	0.000	0.000
201	E	203	GLN	0	-0.063	-0.026	72.729	-0.051	-0.051	0.000	0.000	0.000	0.000
202	E	205	THR	0	0.000	0.011	70.979	0.064	0.064	0.000	0.000	0.000	0.000
203	E	206	TYR	0	0.022	0.002	67.394	-0.007	-0.007	0.000	0.000	0.000	0.000
204	E	207	ILE	0	0.008	-0.010	64.729	0.044	0.044	0.000	0.000	0.000	0.000
205	E	209	ASN	0	0.045	0.003	61.475	-0.017	-0.017	0.000	0.000	0.000	0.000
206	E	210	VAL	0	0.002	0.009	54.754	0.045	0.045	0.000	0.000	0.000	0.000
207	E	211	ASN	0	0.006	-0.014	56.194	-0.015	-0.015	0.000	0.000	0.000	0.000
208	E	212	HIS	0	0.021	0.031	47.128	-0.068	-0.068	0.000	0.000	0.000	0.000
209	E	213	LYS	1	0.997	0.987	51.780	-5.879	-5.879	0.000	0.000	0.000	0.000
210	E	214	PRO	0	0.020	0.017	46.642	-0.029	-0.029	0.000	0.000	0.000	0.000
211	E	215	SER	0	0.018	0.014	47.589	0.079	0.079	0.000	0.000	0.000	0.000
212	E	216	ASN	0	-0.038	-0.016	49.453	-0.137	-0.137	0.000	0.000	0.000	0.000
213	E	217	THR	0	0.049	0.030	51.283	-0.150	-0.150	0.000	0.000	0.000	0.000
214	E	218	LYS	1	0.853	0.917	53.954	-5.704	-5.704	0.000	0.000	0.000	0.000
215	E	219	VAL	0	-0.025	-0.012	55.336	0.003	0.003	0.000	0.000	0.000	0.000
216	E	220	ASP	-1	-0.814	-0.880	58.357	5.165	5.165	0.000	0.000	0.000	0.000
217	E	221	LYS	1	0.868	0.917	58.934	-5.412	-5.412	0.000	0.000	0.000	0.000
218	E	222	LYS	1	0.852	0.910	61.988	-4.702	-4.702	0.000	0.000	0.000	0.000
219	E	225	VAL	0	-0.050	-0.027	62.598	0.077	0.077	0.000	0.000	0.000	0.000
220	E	226	GLU	-1	-0.751	-0.865	65.299	4.584	4.584	0.000	0.000	0.000	0.000
221	E	227	PRO	0	0.000	0.010	66.821	0.082	0.082	0.000	0.000	0.000	0.000
222	E	228	LYS	1	0.962	0.985	63.460	-5.107	-5.107	0.000	0.000	0.000	0.000

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