FMO DATABASE

FMODB ID: 94QQ2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2127732.51603
FMO2-HF: Nuclear repulsion	2043835.21898
FMO2-HF: Total energy	-83897.29705
FMO2-MP2: Total energy	-84141.105897

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.
-2.984	-0.39099999999999	0.962	-0.793	-2.762	-0.001

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 : -0.928 / q_NPA : -0.984

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	0.008	0.016	3.287	-4.368	-2.585	0.012	-0.444	-1.351	0.001
4	E	4	LEU	0	0.006	-0.006	5.821	-4.020	-4.020	0.000	0.000	0.000	0.000
5	E	5	VAL	0	0.000	-0.008	9.554	1.074	1.074	0.000	0.000	0.000	0.000
6	E	6	GLU	-1	-0.760	-0.886	11.911	20.337	20.337	0.000	0.000	0.000	0.000
7	E	7	SER	0	-0.039	-0.019	15.606	-0.256	-0.256	0.000	0.000	0.000	0.000
8	E	8	GLY	0	0.024	-0.004	18.531	-0.261	-0.261	0.000	0.000	0.000	0.000
9	E	9	GLY	0	-0.004	0.014	21.509	-0.589	-0.589	0.000	0.000	0.000	0.000
10	E	10	GLY	0	0.002	-0.002	23.339	-0.194	-0.194	0.000	0.000	0.000	0.000
11	E	11	LEU	0	-0.038	-0.018	26.456	-0.061	-0.061	0.000	0.000	0.000	0.000
12	E	12	VAL	0	0.013	0.019	29.377	-0.191	-0.191	0.000	0.000	0.000	0.000
13	E	13	LYS	1	0.912	0.967	32.101	-8.530	-8.530	0.000	0.000	0.000	0.000
14	E	14	ALA	0	0.056	0.027	35.411	0.091	0.091	0.000	0.000	0.000	0.000
15	E	15	GLY	0	-0.061	-0.037	36.508	-0.270	-0.270	0.000	0.000	0.000	0.000
16	E	16	GLY	0	-0.045	-0.015	35.104	-0.089	-0.089	0.000	0.000	0.000	0.000
17	E	17	SER	0	-0.009	-0.037	31.997	-0.018	-0.018	0.000	0.000	0.000	0.000
18	E	18	LEU	0	-0.018	-0.010	25.825	-0.082	-0.082	0.000	0.000	0.000	0.000
19	E	19	ILE	0	-0.016	-0.006	24.675	-0.007	-0.007	0.000	0.000	0.000	0.000
20	E	20	LEU	0	-0.024	0.004	20.741	0.163	0.163	0.000	0.000	0.000	0.000
21	E	21	SER	0	0.000	0.005	19.276	-0.099	-0.099	0.000	0.000	0.000	0.000
22	E	22	CYS	0	-0.052	-0.025	14.318	-0.047	-0.047	0.000	0.000	0.000	0.000
23	E	23	GLY	0	0.067	0.059	13.869	-0.720	-0.720	0.000	0.000	0.000	0.000
24	E	24	VAL	0	-0.027	-0.021	9.280	1.271	1.271	0.000	0.000	0.000	0.000
25	E	25	SER	0	0.037	0.015	5.871	-2.454	-2.454	0.000	0.000	0.000	0.000
26	E	26	ASN	0	-0.054	-0.045	2.682	-4.868	-4.058	0.950	-0.349	-1.411	-0.002
27	E	27	PHE	0	-0.006	-0.014	5.437	0.255	0.255	0.000	0.000	0.000	0.000
28	E	28	ARG	1	0.853	0.916	8.227	-19.045	-19.045	0.000	0.000	0.000	0.000
29	E	29	ILE	0	0.052	0.015	12.013	0.124	0.124	0.000	0.000	0.000	0.000
30	E	30	SER	0	-0.058	-0.018	14.047	-0.303	-0.303	0.000	0.000	0.000	0.000
31	E	31	ALA	0	-0.010	0.008	14.026	-0.884	-0.884	0.000	0.000	0.000	0.000
32	E	32	HIS	0	-0.043	-0.022	11.440	0.457	0.457	0.000	0.000	0.000	0.000
33	E	33	THR	0	-0.015	-0.006	15.816	-0.914	-0.914	0.000	0.000	0.000	0.000
34	E	34	MET	0	-0.027	0.000	12.753	1.153	1.153	0.000	0.000	0.000	0.000
35	E	35	ASN	0	-0.009	-0.025	16.216	-2.023	-2.023	0.000	0.000	0.000	0.000
36	E	36	TRP	0	-0.012	0.009	17.094	1.043	1.043	0.000	0.000	0.000	0.000
37	E	37	VAL	0	-0.004	-0.008	17.908	-0.825	-0.825	0.000	0.000	0.000	0.000
38	E	38	ARG	1	0.817	0.905	19.632	-11.263	-11.263	0.000	0.000	0.000	0.000
39	E	39	ARG	1	0.891	0.945	19.375	-15.500	-15.500	0.000	0.000	0.000	0.000
40	E	40	VAL	0	0.030	0.024	22.027	-0.125	-0.125	0.000	0.000	0.000	0.000
41	E	41	PRO	0	0.012	-0.018	25.146	0.255	0.255	0.000	0.000	0.000	0.000
42	E	42	GLY	0	-0.014	0.005	27.278	-0.051	-0.051	0.000	0.000	0.000	0.000
43	E	43	GLY	0	0.028	0.022	24.510	-0.097	-0.097	0.000	0.000	0.000	0.000
44	E	44	GLY	0	-0.006	0.009	23.160	0.689	0.689	0.000	0.000	0.000	0.000
45	E	45	LEU	0	-0.003	-0.014	18.360	0.069	0.069	0.000	0.000	0.000	0.000
46	E	46	GLU	-1	-0.848	-0.919	22.459	10.903	10.903	0.000	0.000	0.000	0.000
47	E	47	TRP	0	-0.008	0.002	20.752	0.361	0.361	0.000	0.000	0.000	0.000
48	E	48	VAL	0	-0.023	-0.008	22.434	-0.650	-0.650	0.000	0.000	0.000	0.000
49	E	49	ALA	0	0.010	-0.014	22.585	-0.669	-0.669	0.000	0.000	0.000	0.000
50	E	50	SER	0	0.003	0.017	21.116	0.694	0.694	0.000	0.000	0.000	0.000
51	E	51	ILE	0	-0.008	0.003	19.875	-0.755	-0.755	0.000	0.000	0.000	0.000
52	E	52	SER	0	0.067	0.034	20.651	0.567	0.567	0.000	0.000	0.000	0.000
53	E	52	THR	0	0.039	0.014	19.116	-0.083	-0.083	0.000	0.000	0.000	0.000
54	E	53	SER	0	0.061	0.014	21.465	-0.491	-0.491	0.000	0.000	0.000	0.000
55	E	54	SER	0	-0.058	-0.034	23.450	-0.411	-0.411	0.000	0.000	0.000	0.000
56	E	55	THR	0	-0.041	-0.001	25.327	-0.458	-0.458	0.000	0.000	0.000	0.000
57	E	56	TYR	0	0.006	-0.003	26.309	-0.544	-0.544	0.000	0.000	0.000	0.000
58	E	57	ARG	1	0.866	0.926	25.595	-10.672	-10.672	0.000	0.000	0.000	0.000
59	E	58	ASP	-1	-0.858	-0.916	25.576	10.469	10.469	0.000	0.000	0.000	0.000
60	E	59	TYR	0	-0.033	-0.024	25.769	0.560	0.560	0.000	0.000	0.000	0.000
61	E	60	ALA	0	0.076	0.044	27.130	-0.284	-0.284	0.000	0.000	0.000	0.000
62	E	61	ASP	-1	-0.853	-0.945	28.816	9.136	9.136	0.000	0.000	0.000	0.000
63	E	62	ALA	0	-0.040	-0.015	30.965	-0.204	-0.204	0.000	0.000	0.000	0.000
64	E	63	VAL	0	-0.014	-0.005	27.574	-0.171	-0.171	0.000	0.000	0.000	0.000
65	E	64	LYS	1	0.920	0.973	30.993	-9.569	-9.569	0.000	0.000	0.000	0.000
66	E	65	GLY	0	-0.015	-0.001	32.529	-0.285	-0.285	0.000	0.000	0.000	0.000
67	E	66	ARG	1	0.687	0.839	31.910	-9.863	-9.863	0.000	0.000	0.000	0.000
68	E	67	PHE	0	0.042	0.006	26.459	0.062	0.062	0.000	0.000	0.000	0.000
69	E	68	THR	0	-0.056	-0.031	28.208	-0.303	-0.303	0.000	0.000	0.000	0.000
70	E	69	VAL	0	0.013	0.033	22.088	0.262	0.262	0.000	0.000	0.000	0.000
71	E	70	SER	0	-0.033	-0.026	23.547	-0.643	-0.643	0.000	0.000	0.000	0.000
72	E	71	ARG	1	0.790	0.896	17.457	-14.726	-14.726	0.000	0.000	0.000	0.000
73	E	72	ASP	-1	-0.875	-0.921	19.692	13.113	13.113	0.000	0.000	0.000	0.000
74	E	73	ASP	-1	-0.821	-0.941	18.123	15.280	15.280	0.000	0.000	0.000	0.000
75	E	74	LEU	0	-0.064	-0.039	17.646	0.506	0.506	0.000	0.000	0.000	0.000
76	E	75	GLU	-1	-0.910	-0.955	17.503	14.972	14.972	0.000	0.000	0.000	0.000
77	E	76	ASP	-1	-0.843	-0.877	13.389	19.894	19.894	0.000	0.000	0.000	0.000
78	E	77	PHE	0	0.020	0.018	14.778	1.030	1.030	0.000	0.000	0.000	0.000
79	E	78	VAL	0	-0.037	-0.021	16.403	-0.778	-0.778	0.000	0.000	0.000	0.000
80	E	79	TYR	0	0.005	-0.016	18.759	0.076	0.076	0.000	0.000	0.000	0.000
81	E	80	LEU	0	-0.004	-0.012	21.949	-0.176	-0.176	0.000	0.000	0.000	0.000
82	E	81	GLN	0	-0.005	-0.005	23.984	-0.377	-0.377	0.000	0.000	0.000	0.000
83	E	82	MET	0	0.005	0.020	25.504	-0.080	-0.080	0.000	0.000	0.000	0.000
84	E	82	HIS	0	0.074	0.037	29.343	-0.355	-0.355	0.000	0.000	0.000	0.000
85	E	82	LYS	1	0.929	0.958	33.117	-7.984	-7.984	0.000	0.000	0.000	0.000
86	E	82	MET	0	-0.013	0.012	28.505	-0.027	-0.027	0.000	0.000	0.000	0.000
87	E	83	ARG	1	0.969	0.995	33.222	-9.187	-9.187	0.000	0.000	0.000	0.000
88	E	84	VAL	0	0.072	0.023	32.790	0.250	0.250	0.000	0.000	0.000	0.000
89	E	85	GLU	-1	-0.876	-0.943	31.909	9.383	9.383	0.000	0.000	0.000	0.000
90	E	86	ASP	-1	-0.767	-0.867	29.143	10.603	10.603	0.000	0.000	0.000	0.000
91	E	87	THR	0	-0.047	-0.014	27.520	0.484	0.484	0.000	0.000	0.000	0.000
92	E	88	ALA	0	-0.015	-0.010	23.910	-0.107	-0.107	0.000	0.000	0.000	0.000
93	E	89	ILE	0	-0.031	0.000	18.393	-0.047	-0.047	0.000	0.000	0.000	0.000
94	E	90	TYR	0	-0.019	-0.023	20.047	-0.142	-0.142	0.000	0.000	0.000	0.000
95	E	91	TYR	0	0.028	0.005	14.581	-0.167	-0.167	0.000	0.000	0.000	0.000
96	E	93	ALA	0	0.032	0.005	12.489	1.670	1.670	0.000	0.000	0.000	0.000
97	E	94	ARG	1	0.828	0.888	7.295	-30.925	-30.925	0.000	0.000	0.000	0.000
98	E	95	LYS	1	0.823	0.907	12.666	-14.605	-14.605	0.000	0.000	0.000	0.000
99	E	96	GLY	0	0.015	-0.004	12.060	-0.233	-0.233	0.000	0.000	0.000	0.000
100	E	97	SER	0	-0.037	-0.024	11.171	0.030	0.030	0.000	0.000	0.000	0.000
101	E	98	ASP	-1	-0.868	-0.925	9.766	27.335	27.335	0.000	0.000	0.000	0.000
102	E	99	ARG	1	0.864	0.929	10.811	-17.187	-17.187	0.000	0.000	0.000	0.000
103	E	100	LEU	0	-0.005	0.005	12.711	-0.575	-0.575	0.000	0.000	0.000	0.000
104	E	100	SER	0	-0.069	-0.042	15.035	-1.089	-1.089	0.000	0.000	0.000	0.000
105	E	100	ASP	-1	-0.893	-0.939	18.727	12.571	12.571	0.000	0.000	0.000	0.000
106	E	100	ASN	0	-0.053	-0.027	20.776	0.234	0.234	0.000	0.000	0.000	0.000
107	E	100	ASP	-1	-0.754	-0.853	15.288	17.713	17.713	0.000	0.000	0.000	0.000
108	E	100	PRO	0	0.000	-0.002	14.276	-0.688	-0.688	0.000	0.000	0.000	0.000
109	E	100	PHE	0	-0.020	-0.026	13.619	0.029	0.029	0.000	0.000	0.000	0.000
110	E	101	ASP	-1	-0.777	-0.857	8.951	28.641	28.641	0.000	0.000	0.000	0.000
111	E	102	ALA	0	0.017	0.019	6.985	3.358	3.358	0.000	0.000	0.000	0.000
112	E	103	TRP	0	-0.025	-0.036	8.568	-4.263	-4.263	0.000	0.000	0.000	0.000
113	E	104	GLY	0	0.024	0.033	9.182	3.131	3.131	0.000	0.000	0.000	0.000
114	E	105	PRO	0	-0.022	-0.020	10.283	-0.890	-0.890	0.000	0.000	0.000	0.000
115	E	106	GLY	0	0.002	-0.003	12.344	-1.322	-1.322	0.000	0.000	0.000	0.000
116	E	107	THR	0	-0.046	-0.020	15.930	-0.569	-0.569	0.000	0.000	0.000	0.000
117	E	108	VAL	0	0.010	-0.006	19.099	-0.444	-0.444	0.000	0.000	0.000	0.000
118	E	109	VAL	0	0.018	0.017	22.393	-0.343	-0.343	0.000	0.000	0.000	0.000
119	E	110	THR	0	-0.021	-0.024	25.488	-0.200	-0.200	0.000	0.000	0.000	0.000
120	E	111	VAL	0	-0.003	0.003	28.860	-0.173	-0.173	0.000	0.000	0.000	0.000
121	E	112	SER	0	-0.029	-0.020	32.126	-0.198	-0.198	0.000	0.000	0.000	0.000
122	E	113	PRO	0	0.048	0.003	35.302	-0.093	-0.093	0.000	0.000	0.000	0.000
123	E	114	ALA	0	-0.030	-0.009	38.247	-0.178	-0.178	0.000	0.000	0.000	0.000
124	E	115	SER	0	0.011	0.014	39.664	0.084	0.084	0.000	0.000	0.000	0.000
125	E	116	THR	0	-0.058	-0.024	40.869	-0.102	-0.102	0.000	0.000	0.000	0.000
126	E	117	LYS	1	0.943	0.965	43.496	-7.122	-7.122	0.000	0.000	0.000	0.000
127	E	118	GLY	0	0.056	0.031	45.461	-0.033	-0.033	0.000	0.000	0.000	0.000
128	E	119	PRO	0	-0.034	-0.015	48.492	0.089	0.089	0.000	0.000	0.000	0.000
129	E	120	SER	0	-0.018	0.002	50.253	-0.114	-0.114	0.000	0.000	0.000	0.000
130	E	121	VAL	0	-0.001	-0.006	52.268	0.035	0.035	0.000	0.000	0.000	0.000
131	E	122	PHE	0	0.012	0.001	51.376	-0.097	-0.097	0.000	0.000	0.000	0.000
132	E	123	PRO	0	-0.010	0.001	56.677	0.009	0.009	0.000	0.000	0.000	0.000
133	E	124	LEU	0	-0.030	-0.014	56.405	0.044	0.044	0.000	0.000	0.000	0.000
134	E	125	ALA	0	-0.002	-0.011	60.351	-0.073	-0.073	0.000	0.000	0.000	0.000
135	E	126	PRO	0	0.050	0.040	63.812	0.031	0.031	0.000	0.000	0.000	0.000
136	E	127	SER	0	-0.024	-0.021	65.876	-0.019	-0.019	0.000	0.000	0.000	0.000
137	E	128	SER	0	-0.018	-0.011	68.135	-0.027	-0.027	0.000	0.000	0.000	0.000
138	E	129	LYS	1	0.984	0.989	71.089	-4.397	-4.397	0.000	0.000	0.000	0.000
139	E	130	SER	0	0.022	0.002	69.182	0.058	0.058	0.000	0.000	0.000	0.000
140	E	133	THR	0	0.009	0.012	70.341	-0.039	-0.039	0.000	0.000	0.000	0.000
141	E	134	SER	0	0.003	0.002	72.688	-0.041	-0.041	0.000	0.000	0.000	0.000
142	E	135	GLY	0	0.022	0.016	75.169	0.048	0.048	0.000	0.000	0.000	0.000
143	E	136	GLY	0	0.024	0.013	75.124	-0.047	-0.047	0.000	0.000	0.000	0.000
144	E	137	THR	0	-0.044	-0.020	69.437	-0.015	-0.015	0.000	0.000	0.000	0.000
145	E	138	ALA	0	-0.004	0.009	69.213	0.034	0.034	0.000	0.000	0.000	0.000
146	E	139	ALA	0	0.016	-0.001	64.218	0.001	0.001	0.000	0.000	0.000	0.000
147	E	140	LEU	0	-0.014	0.006	63.803	0.010	0.010	0.000	0.000	0.000	0.000
148	E	141	GLY	0	0.037	0.002	60.763	0.009	0.009	0.000	0.000	0.000	0.000
149	E	142	CYS	0	-0.101	-0.020	57.961	-0.035	-0.035	0.000	0.000	0.000	0.000
150	E	143	LEU	0	0.029	0.022	51.424	0.049	0.049	0.000	0.000	0.000	0.000
151	E	144	VAL	0	-0.019	-0.007	51.017	-0.013	-0.013	0.000	0.000	0.000	0.000
152	E	145	LYS	1	0.949	0.957	46.085	-6.767	-6.767	0.000	0.000	0.000	0.000
153	E	146	ASP	-1	-0.882	-0.941	45.118	7.039	7.039	0.000	0.000	0.000	0.000
154	E	147	TYR	0	-0.001	0.010	46.126	-0.036	-0.036	0.000	0.000	0.000	0.000
155	E	148	PHE	0	0.013	0.009	38.472	0.138	0.138	0.000	0.000	0.000	0.000
156	E	149	PRO	0	0.032	0.016	42.240	-0.062	-0.062	0.000	0.000	0.000	0.000
157	E	150	GLU	-1	-0.818	-0.915	43.931	6.722	6.722	0.000	0.000	0.000	0.000
158	E	151	PRO	0	0.006	0.000	46.331	0.029	0.029	0.000	0.000	0.000	0.000
159	E	152	VAL	0	-0.004	-0.020	49.329	-0.022	-0.022	0.000	0.000	0.000	0.000
160	E	153	THR	0	-0.049	-0.012	52.299	-0.057	-0.057	0.000	0.000	0.000	0.000
161	E	154	VAL	0	0.001	-0.012	55.690	0.001	0.001	0.000	0.000	0.000	0.000
162	E	156	SER	0	-0.002	0.011	58.297	-0.024	-0.024	0.000	0.000	0.000	0.000
163	E	157	TRP	0	0.034	0.025	61.350	0.000	0.000	0.000	0.000	0.000	0.000
164	E	162	ASN	0	0.026	0.005	64.939	-0.001	-0.001	0.000	0.000	0.000	0.000
165	E	163	SER	0	-0.010	-0.010	66.269	-0.063	-0.063	0.000	0.000	0.000	0.000
166	E	164	GLY	0	-0.021	-0.009	66.038	-0.008	-0.008	0.000	0.000	0.000	0.000
167	E	165	ALA	0	-0.028	-0.001	66.872	-0.027	-0.027	0.000	0.000	0.000	0.000
168	E	166	LEU	0	-0.039	-0.009	67.637	-0.059	-0.059	0.000	0.000	0.000	0.000
169	E	167	THR	0	0.012	-0.005	66.457	0.062	0.062	0.000	0.000	0.000	0.000
170	E	168	SER	0	-0.008	-0.012	66.568	0.072	0.072	0.000	0.000	0.000	0.000
171	E	169	GLY	0	0.053	0.023	66.724	-0.005	-0.005	0.000	0.000	0.000	0.000
172	E	171	VAL	0	-0.022	-0.005	61.844	0.039	0.039	0.000	0.000	0.000	0.000
173	E	172	HIS	0	-0.001	0.005	59.188	0.072	0.072	0.000	0.000	0.000	0.000
174	E	173	THR	0	0.003	-0.013	55.097	0.015	0.015	0.000	0.000	0.000	0.000
175	E	174	PHE	0	-0.023	-0.007	52.997	0.013	0.013	0.000	0.000	0.000	0.000
176	E	175	PRO	0	0.012	-0.001	49.752	0.040	0.040	0.000	0.000	0.000	0.000
177	E	176	ALA	0	-0.013	0.011	46.984	-0.002	-0.002	0.000	0.000	0.000	0.000
178	E	177	VAL	0	0.026	0.014	44.504	0.080	0.080	0.000	0.000	0.000	0.000
179	E	178	LEU	0	-0.037	-0.019	37.825	-0.016	-0.016	0.000	0.000	0.000	0.000
180	E	179	GLN	0	-0.044	-0.039	41.128	-0.029	-0.029	0.000	0.000	0.000	0.000
181	E	180	SER	0	0.036	0.014	36.745	0.098	0.098	0.000	0.000	0.000	0.000
182	E	182	SER	0	0.014	0.008	36.418	0.232	0.232	0.000	0.000	0.000	0.000
183	E	183	GLY	0	0.017	0.010	37.279	0.137	0.137	0.000	0.000	0.000	0.000
184	E	184	LEU	0	-0.098	-0.050	38.032	-0.055	-0.055	0.000	0.000	0.000	0.000
185	E	185	TYR	0	0.042	0.035	41.150	0.064	0.064	0.000	0.000	0.000	0.000
186	E	186	SER	0	-0.052	-0.032	44.687	-0.084	-0.084	0.000	0.000	0.000	0.000
187	E	187	LEU	0	0.059	0.048	47.857	0.028	0.028	0.000	0.000	0.000	0.000
188	E	188	SER	0	0.016	0.002	50.971	-0.028	-0.028	0.000	0.000	0.000	0.000
189	E	189	SER	0	-0.010	-0.008	54.458	-0.039	-0.039	0.000	0.000	0.000	0.000
190	E	190	VAL	0	0.013	-0.003	57.792	-0.031	-0.031	0.000	0.000	0.000	0.000
191	E	191	VAL	0	0.050	0.024	60.849	-0.012	-0.012	0.000	0.000	0.000	0.000
192	E	192	THR	0	-0.045	-0.015	64.553	0.005	0.005	0.000	0.000	0.000	0.000
193	E	193	VAL	0	0.011	0.004	67.383	-0.034	-0.034	0.000	0.000	0.000	0.000
194	E	194	PRO	0	0.049	0.026	70.824	0.009	0.009	0.000	0.000	0.000	0.000
195	E	195	SER	0	0.015	-0.001	73.469	0.027	0.027	0.000	0.000	0.000	0.000
196	E	196	SER	0	0.000	-0.005	74.441	0.019	0.019	0.000	0.000	0.000	0.000
197	E	197	SER	0	-0.021	-0.021	74.389	-0.011	-0.011	0.000	0.000	0.000	0.000
198	E	198	LEU	0	0.004	-0.004	70.229	0.031	0.031	0.000	0.000	0.000	0.000
199	E	199	GLY	0	-0.019	0.000	73.894	0.025	0.025	0.000	0.000	0.000	0.000
200	E	200	THR	0	-0.016	-0.014	76.202	-0.051	-0.051	0.000	0.000	0.000	0.000
201	E	203	GLN	0	-0.046	0.000	72.755	-0.055	-0.055	0.000	0.000	0.000	0.000
202	E	205	THR	0	-0.018	0.001	71.002	0.069	0.069	0.000	0.000	0.000	0.000
203	E	206	TYR	0	0.030	0.001	67.250	0.002	0.002	0.000	0.000	0.000	0.000
204	E	207	ILE	0	0.012	0.000	64.764	0.056	0.056	0.000	0.000	0.000	0.000
205	E	209	ASN	0	0.024	-0.007	61.376	-0.008	-0.008	0.000	0.000	0.000	0.000
206	E	210	VAL	0	0.023	0.015	54.714	0.047	0.047	0.000	0.000	0.000	0.000
207	E	211	ASN	0	0.005	-0.008	56.213	0.029	0.029	0.000	0.000	0.000	0.000
208	E	212	HIS	0	0.022	0.016	47.129	-0.042	-0.042	0.000	0.000	0.000	0.000
209	E	213	LYS	1	0.971	0.967	51.937	-5.800	-5.800	0.000	0.000	0.000	0.000
210	E	214	PRO	0	-0.016	0.005	46.880	-0.020	-0.020	0.000	0.000	0.000	0.000
211	E	215	SER	0	0.015	0.008	48.138	-0.009	-0.009	0.000	0.000	0.000	0.000
212	E	216	ASN	0	-0.066	-0.023	49.467	-0.113	-0.113	0.000	0.000	0.000	0.000
213	E	217	THR	0	0.009	-0.005	51.361	-0.093	-0.093	0.000	0.000	0.000	0.000
214	E	218	LYS	1	0.934	0.959	54.215	-5.487	-5.487	0.000	0.000	0.000	0.000
215	E	219	VAL	0	-0.007	-0.004	55.698	-0.019	-0.019	0.000	0.000	0.000	0.000
216	E	220	ASP	-1	-0.822	-0.893	58.660	5.138	5.138	0.000	0.000	0.000	0.000
217	E	221	LYS	1	0.901	0.939	59.723	-5.314	-5.314	0.000	0.000	0.000	0.000
218	E	222	LYS	1	0.961	0.985	62.168	-4.668	-4.668	0.000	0.000	0.000	0.000
219	E	225	VAL	0	-0.049	-0.027	62.798	0.061	0.061	0.000	0.000	0.000	0.000
220	E	226	GLU	-1	-0.901	-0.965	65.454	4.500	4.500	0.000	0.000	0.000	0.000
221	E	227	PRO	0	-0.004	0.008	66.884	0.079	0.079	0.000	0.000	0.000	0.000
222	E	228	LYS	1	0.970	0.991	63.233	-5.099	-5.099	0.000	0.000	0.000	0.000

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