FMO DATABASE

FMODB ID: LZK79

Calculation Name: 2O8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CYG0

Base Structure: X-ray

Registration Date: 2023-09-20

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2692920.28964
FMO2-HF: Nuclear repulsion	2600694.410053
FMO2-HF: Total energy	-92225.879586
FMO2-MP2: Total energy	-92492.216214

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:8:MET)

Summations of interaction energy for fragment #1(A:8:MET)

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.
-6.144	-2.431	10.364	-2.952	-11.125	-0.014

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.051 / q_NPA : -0.032

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	10	GLU	-1	-0.878	-0.961	2.805	-4.269	-1.876	0.527	-1.294	-1.626	-0.006
4	A	11	ARG	1	0.860	0.893	5.124	0.806	0.989	-0.001	-0.007	-0.174	0.000
5	A	12	LEU	0	0.010	0.005	2.150	-0.905	-0.173	4.013	-1.647	-3.099	-0.006
6	A	13	LEU	0	0.010	-0.003	2.573	0.241	1.924	5.000	-2.184	-4.498	-0.001
7	A	14	GLN	0	0.024	0.011	3.612	2.489	0.262	0.037	2.578	-0.389	-0.001
8	A	15	LYS	1	0.816	0.902	6.288	-0.722	-0.722	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.002	-0.007	3.172	-1.955	-1.006	0.788	-0.398	-1.339	0.000
10	A	17	ARG	1	0.864	0.917	6.265	-1.220	-1.220	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.011	0.010	8.353	-0.283	-0.283	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.001	0.003	10.133	-0.155	-0.155	0.000	0.000	0.000	0.000
13	A	20	VAL	0	0.015	0.005	9.129	-0.179	-0.179	0.000	0.000	0.000	0.000
14	A	21	PHE	0	-0.049	-0.040	11.541	-0.160	-0.160	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.841	-0.901	14.147	0.322	0.322	0.000	0.000	0.000	0.000
16	A	23	TRP	0	-0.006	-0.009	11.776	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	24	GLY	0	-0.033	-0.008	15.906	-0.052	-0.052	0.000	0.000	0.000	0.000
18	A	25	GLY	0	0.000	0.006	17.519	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	26	CYS	0	-0.036	0.001	16.708	-0.052	-0.052	0.000	0.000	0.000	0.000
20	A	27	PHE	0	0.058	-0.007	17.480	0.028	0.028	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.780	-0.869	19.003	0.115	0.115	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.939	0.962	14.088	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	30	MET	0	-0.045	-0.007	14.185	0.006	0.006	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.031	0.002	14.883	0.009	0.009	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.880	-0.943	15.315	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.041	-0.011	10.698	-0.061	-0.061	0.000	0.000	0.000	0.000
27	A	34	LEU	0	0.004	-0.007	11.905	-0.052	-0.052	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.874	0.938	14.008	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.016	0.010	10.829	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	37	LEU	0	0.016	0.000	8.399	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.034	-0.014	11.729	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.002	0.012	13.747	0.010	0.010	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.009	-0.006	8.645	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	41	SER	0	-0.073	-0.055	12.883	0.007	0.007	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.832	-0.927	14.174	-0.077	-0.077	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.083	-0.033	14.704	0.015	0.015	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.921	-0.968	12.056	-0.367	-0.367	0.000	0.000	0.000	0.000
38	A	45	ASN	0	-0.062	-0.015	15.486	0.050	0.050	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.039	-0.002	13.316	0.036	0.036	0.000	0.000	0.000	0.000
40	A	47	GLU	-1	-0.752	-0.832	15.048	0.133	0.133	0.000	0.000	0.000	0.000
41	A	48	PHE	0	-0.004	-0.003	13.670	0.024	0.024	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.763	-0.863	11.055	0.496	0.496	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.829	-0.942	14.424	0.260	0.260	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.894	-0.928	11.031	0.780	0.780	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.759	-0.868	10.066	0.204	0.204	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.824	0.898	13.125	-0.236	-0.236	0.000	0.000	0.000	0.000
47	A	54	HIS	0	-0.005	-0.001	16.303	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.021	0.009	11.525	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.026	0.018	15.659	-0.027	-0.027	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.041	-0.035	17.608	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.010	-0.004	17.467	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	59	CYS	0	-0.035	0.008	18.000	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.031	0.019	19.926	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.944	0.985	23.341	-0.205	-0.205	0.000	0.000	0.000	0.000
55	A	62	HIS	1	0.807	0.870	20.093	-0.290	-0.290	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.902	0.951	22.395	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.009	0.003	24.914	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.012	-0.019	27.007	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.879	-0.948	26.122	0.143	0.143	0.000	0.000	0.000	0.000
60	A	67	TYR	0	0.019	0.017	28.202	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.767	0.855	30.552	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.028	0.022	30.871	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	70	MET	0	0.000	0.003	29.546	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.021	-0.009	33.086	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.050	-0.030	35.778	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	73	GLN	0	0.005	-0.003	33.138	0.001	0.001	0.000	0.000	0.000	0.000
67	A	74	VAL	0	0.037	0.022	36.398	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.018	-0.016	39.010	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	76	GLN	0	-0.013	-0.010	40.296	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.917	-0.964	40.211	0.050	0.050	0.000	0.000	0.000	0.000
71	A	78	GLN	0	0.007	-0.005	43.066	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.100	-0.048	44.903	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.928	0.976	43.669	-0.053	-0.053	0.000	0.000	0.000	0.000
74	A	81	GLN	0	-0.046	-0.004	45.945	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.011	0.005	49.274	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.024	-0.012	53.025	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.051	0.016	49.282	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.844	-0.924	49.841	0.019	0.019	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.890	-0.961	48.744	0.012	0.012	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.000	0.004	43.451	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.028	0.006	44.946	0.002	0.002	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.885	0.951	45.371	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.034	0.032	40.863	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	CYS	0	-0.062	-0.023	40.890	0.003	0.003	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.021	-0.018	40.691	0.003	0.003	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.954	-0.965	39.629	0.014	0.014	0.000	0.000	0.000	0.000
87	A	94	TYR	0	0.005	-0.008	31.802	0.003	0.003	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.035	0.006	36.408	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	PHE	0	-0.041	-0.019	37.085	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.017	-0.002	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.013	0.022	31.343	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.914	0.961	32.314	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.942	0.971	33.810	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.863	-0.928	29.108	0.034	0.034	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.062	-0.026	27.796	0.004	0.004	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.900	0.952	29.527	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.031	0.021	28.924	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.020	-0.012	21.750	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.028	-0.023	25.611	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	GLN	0	0.006	0.004	27.320	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.001	0.016	23.134	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.010	-0.019	20.182	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.827	-0.904	23.118	0.044	0.044	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.857	-0.916	23.256	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	112	CYS	0	-0.053	-0.029	19.454	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.012	-0.012	20.905	0.001	0.001	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.811	-0.899	22.528	0.030	0.030	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.810	0.906	18.661	0.059	0.059	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.068	-0.014	18.123	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.041	0.034	17.875	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.927	-0.974	20.373	0.067	0.067	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.928	0.965	20.313	-0.085	-0.085	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.061	-0.055	21.346	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	121	PHE	0	0.029	0.012	23.745	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.058	0.024	20.984	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.045	-0.022	21.386	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.998	1.002	22.953	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.003	0.001	26.355	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	126	PHE	0	-0.027	-0.017	20.139	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.876	0.952	23.866	-0.031	-0.031	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.038	0.019	25.005	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	129	LYS	1	0.839	0.927	25.913	-0.135	-0.135	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.013	-0.001	22.743	0.000	0.000	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.861	0.919	26.081	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	132	SER	0	0.001	-0.005	28.371	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.855	-0.902	27.481	0.117	0.117	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.002	-0.009	25.106	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.042	-0.013	29.288	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.955	0.978	32.656	-0.089	-0.089	0.000	0.000	0.000	0.000
130	A	137	TYR	0	0.022	0.009	27.967	0.001	0.001	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.837	0.885	30.898	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.005	0.011	34.038	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.843	-0.887	35.690	0.068	0.068	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.076	-0.051	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	142	GLY	0	-0.023	-0.013	36.731	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.065	-0.037	32.548	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	144	CYS	0	-0.032	-0.010	35.757	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	145	SER	0	0.049	0.044	37.779	0.003	0.003	0.000	0.000	0.000	0.000
139	A	146	LEU	0	0.040	-0.001	39.590	0.003	0.003	0.000	0.000	0.000	0.000
140	A	147	GLU	-1	-0.912	-0.953	40.846	0.035	0.035	0.000	0.000	0.000	0.000
141	A	148	ASP	-1	-0.848	-0.935	37.487	0.027	0.027	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.040	-0.037	35.577	0.004	0.004	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.850	0.942	36.632	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.866	0.923	37.648	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	152	ILE	0	0.015	0.013	31.760	0.001	0.001	0.000	0.000	0.000	0.000
146	A	153	HIS	0	-0.008	-0.023	34.094	0.010	0.010	0.000	0.000	0.000	0.000
147	A	154	GLN	0	0.008	-0.021	35.522	0.004	0.004	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.801	-0.873	34.255	0.041	0.041	0.000	0.000	0.000	0.000
149	A	156	ALA	0	-0.001	0.001	31.698	0.002	0.002	0.000	0.000	0.000	0.000
150	A	157	PHE	0	-0.005	-0.026	33.215	0.004	0.004	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.024	0.010	36.180	0.000	0.000	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.004	0.019	29.942	0.001	0.001	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.039	-0.031	33.368	0.003	0.003	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.063	-0.030	34.457	0.001	0.001	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.938	-0.963	36.857	0.045	0.045	0.000	0.000	0.000	0.000
156	A	163	HIS	0	-0.055	-0.013	33.742	0.000	0.000	0.000	0.000	0.000	0.000
157	A	164	PRO	0	0.032	0.013	34.631	0.007	0.007	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.912	-0.956	35.116	0.078	0.078	0.000	0.000	0.000	0.000
159	A	166	LYS	1	0.911	0.954	29.898	-0.078	-0.078	0.000	0.000	0.000	0.000
160	A	167	ILE	0	0.020	0.012	30.730	0.008	0.008	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.778	-0.873	30.602	0.121	0.121	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.063	-0.020	26.482	0.012	0.012	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.011	0.003	26.165	0.009	0.009	0.000	0.000	0.000	0.000
164	A	171	PRO	0	0.039	0.039	25.222	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.065	0.035	27.960	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.020	0.009	30.290	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.028	-0.029	24.038	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	175	ILE	0	0.030	0.030	30.106	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.015	-0.020	33.293	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	177	ASN	0	-0.033	-0.014	32.212	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	178	LEU	0	0.030	0.029	32.877	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.037	0.024	34.903	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	180	TYR	0	-0.021	-0.021	37.371	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.025	-0.016	35.089	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.032	0.008	38.006	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	183	SER	0	-0.057	-0.028	40.107	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.877	-0.923	41.843	0.057	0.057	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.868	0.938	39.331	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.012	-0.002	37.674	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.014	0.005	42.994	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.803	-0.886	43.217	0.040	0.040	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.876	0.914	45.052	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.943	0.978	46.544	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	191	GLN	0	-0.016	-0.023	42.991	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	VAL	0	0.052	0.023	41.282	0.001	0.001	0.000	0.000	0.000	0.000
186	A	193	PHE	0	-0.007	0.004	43.560	0.002	0.002	0.000	0.000	0.000	0.000
187	A	194	ASN	0	-0.058	-0.035	46.052	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	MET	0	0.043	0.013	40.847	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	LEU	0	0.043	0.013	39.015	0.002	0.002	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.076	-0.019	42.771	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	SER	0	0.003	-0.007	44.911	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.014	0.017	37.417	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.038	0.010	41.887	0.002	0.002	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.946	0.970	43.459	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	202	ILE	0	0.016	0.016	40.782	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.003	0.000	37.869	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.970	-0.992	41.358	0.061	0.061	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.031	-0.010	44.450	0.000	0.000	0.000	0.000	0.000	0.000
199	A	206	GLN	0	0.025	0.007	37.440	0.003	0.003	0.000	0.000	0.000	0.000
200	A	207	ILE	0	-0.026	-0.012	40.730	0.001	0.001	0.000	0.000	0.000	0.000
201	A	208	LYS	1	0.869	0.923	42.294	-0.056	-0.056	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.930	-0.961	43.000	0.055	0.055	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.041	0.011	37.120	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.870	-0.950	41.248	0.065	0.065	0.000	0.000	0.000	0.000
205	A	212	ASN	0	-0.023	-0.012	37.114	0.003	0.003	0.000	0.000	0.000	0.000
206	A	213	MET	0	0.051	0.003	39.651	0.000	0.000	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.864	-0.923	35.346	0.115	0.115	0.000	0.000	0.000	0.000
208	A	215	ARG	1	0.721	0.814	33.106	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.897	0.962	36.393	-0.072	-0.072	0.000	0.000	0.000	0.000
210	A	217	ALA	0	-0.002	0.009	37.835	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.021	0.007	32.097	0.001	0.001	0.000	0.000	0.000	0.000
212	A	219	ILE	0	0.053	0.032	35.248	0.002	0.002	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.031	-0.029	36.913	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.020	0.006	33.913	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	222	TYR	0	-0.004	-0.019	29.763	0.000	0.000	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.017	-0.002	36.492	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.033	-0.029	39.806	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	225	GLY	0	-0.017	-0.015	37.176	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	226	ILE	0	-0.012	-0.004	36.508	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.893	0.972	39.694	-0.073	-0.073	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)