FMO DATABASE

FMODB ID: 72YVK

Calculation Name: 1CUN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1CUN

Chain ID: A

ChEMBL ID:

UniProt ID: P07751

Base Structure: X-ray

Registration Date: 2023-06-22

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2109777.319671
FMO2-HF: Nuclear repulsion	2024521.686676
FMO2-HF: Total energy	-85255.632995
FMO2-MP2: Total energy	-85505.793024

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:7:MET)

Summations of interaction energy for fragment #1(A:7: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.
-9.186	-4.667	6.433	-2.957	-7.99	-0.004

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.000

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	9	HIS	0	0.010	-0.005	3.168	-4.472	-2.428	0.083	-0.741	-1.385	0.003
4	A	10	GLN	0	-0.082	-0.030	2.942	-1.536	-0.459	0.044	-0.355	-0.766	-0.002
5	A	11	PHE	0	0.063	0.028	4.156	-0.243	0.417	0.013	-0.171	-0.502	0.000
6	A	12	PHE	0	0.037	0.006	6.101	-0.225	-0.225	0.000	0.000	0.000	0.000
7	A	13	ARG	1	0.901	0.952	5.192	-0.440	-0.440	0.000	0.000	0.000	0.000
8	A	14	ASP	-1	-0.797	-0.888	7.198	-0.212	-0.212	0.000	0.000	0.000	0.000
9	A	15	MET	0	-0.038	-0.006	10.052	-0.092	-0.092	0.000	0.000	0.000	0.000
10	A	16	ASP	-1	-0.818	-0.891	12.064	0.435	0.435	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.925	-0.946	12.875	0.055	0.055	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.827	-0.904	14.062	-0.127	-0.127	0.000	0.000	0.000	0.000
13	A	19	GLU	-1	-0.763	-0.885	15.760	0.157	0.157	0.000	0.000	0.000	0.000
14	A	20	SER	0	-0.058	-0.035	17.432	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	21	TRP	0	-0.042	-0.037	18.854	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	22	ILE	0	0.020	0.004	17.989	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	23	LYS	1	0.941	0.968	21.648	-0.090	-0.090	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.928	-0.955	23.492	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.815	0.873	24.264	0.025	0.025	0.000	0.000	0.000	0.000
20	A	26	LYS	1	0.835	0.910	25.604	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	27	LEU	0	-0.024	0.003	27.380	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.052	-0.017	28.498	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.015	-0.006	28.353	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	30	SER	0	-0.048	-0.037	30.857	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	31	SER	0	-0.044	-0.008	33.219	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	GLU	-1	-0.807	-0.886	36.290	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.929	-0.961	39.256	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	34	TYR	0	-0.006	-0.040	38.257	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.027	0.023	42.418	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	36	ARG	1	0.924	0.950	45.238	0.006	0.006	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.801	-0.890	48.622	-0.016	-0.016	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.060	0.030	47.936	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	39	THR	0	0.043	0.019	47.087	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.003	0.002	45.871	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.006	-0.001	42.563	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	42	GLN	0	-0.005	0.001	42.202	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.060	-0.036	41.666	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.033	-0.003	39.395	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	45	ARG	1	0.843	0.903	37.764	0.041	0.041	0.000	0.000	0.000	0.000
40	A	46	LYS	1	0.948	0.966	36.787	0.042	0.042	0.000	0.000	0.000	0.000
41	A	47	LYS	1	0.897	0.951	35.241	0.013	0.013	0.000	0.000	0.000	0.000
42	A	48	HIS	0	-0.023	-0.004	32.328	0.002	0.002	0.000	0.000	0.000	0.000
43	A	49	LYS	1	0.908	0.944	32.042	0.054	0.054	0.000	0.000	0.000	0.000
44	A	50	ARG	1	0.883	0.950	31.358	0.040	0.040	0.000	0.000	0.000	0.000
45	A	51	LEU	0	0.032	0.033	28.007	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	52	GLU	-1	-0.822	-0.934	27.344	-0.068	-0.068	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.012	-0.007	26.600	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	54	GLU	-1	-0.826	-0.887	24.050	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	55	LEU	0	-0.017	-0.016	22.874	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.006	-0.002	21.602	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.034	-0.021	21.337	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	58	HIS	1	0.824	0.901	17.781	0.081	0.081	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.807	-0.871	16.980	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	60	PRO	0	0.006	0.003	15.492	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.010	0.023	13.238	-0.072	-0.072	0.000	0.000	0.000	0.000
56	A	62	ILE	0	0.038	0.002	12.149	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	63	GLN	0	-0.035	-0.033	11.931	0.060	0.060	0.000	0.000	0.000	0.000
58	A	64	SER	0	-0.007	-0.015	9.151	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	65	VAL	0	0.006	0.022	7.510	-0.220	-0.220	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.008	-0.002	7.507	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.863	-0.917	7.814	-0.796	-0.796	0.000	0.000	0.000	0.000
62	A	68	THR	0	-0.062	-0.044	2.507	-1.195	-0.747	0.929	-0.211	-1.165	-0.002
63	A	69	GLY	0	0.043	0.011	3.392	-1.996	-1.143	0.025	-0.492	-0.386	-0.004
64	A	70	LYS	1	0.878	0.924	5.924	0.894	0.894	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.768	0.863	3.026	2.034	2.541	0.049	-0.102	-0.454	0.000
66	A	72	LEU	0	0.019	0.010	2.465	0.104	-1.078	5.292	-0.878	-3.230	0.001
67	A	73	SER	0	0.020	0.000	4.833	0.478	0.516	-0.001	-0.005	-0.032	0.000
68	A	74	ASP	-1	-0.853	-0.903	7.826	-0.371	-0.371	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.817	-0.883	4.700	-1.810	-1.736	-0.001	-0.002	-0.070	0.000
70	A	76	ASN	0	-0.106	-0.051	7.979	0.227	0.227	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.002	0.002	6.321	0.244	0.244	0.000	0.000	0.000	0.000
72	A	78	ILE	0	-0.004	-0.014	8.779	-0.080	-0.080	0.000	0.000	0.000	0.000
73	A	79	GLY	0	0.065	0.029	9.903	0.280	0.280	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.809	0.902	10.523	-0.030	-0.030	0.000	0.000	0.000	0.000
75	A	81	GLU	-1	-0.845	-0.900	11.532	0.158	0.158	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.915	-0.953	13.155	0.696	0.696	0.000	0.000	0.000	0.000
77	A	83	ILE	0	-0.030	-0.013	7.208	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	84	GLN	0	-0.016	-0.021	10.743	-0.090	-0.090	0.000	0.000	0.000	0.000
79	A	85	GLN	0	-0.061	-0.042	12.751	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.786	0.865	12.667	-0.410	-0.410	0.000	0.000	0.000	0.000
81	A	87	LEU	0	0.007	0.012	8.571	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	88	ALA	0	-0.025	-0.008	12.784	-0.051	-0.051	0.000	0.000	0.000	0.000
83	A	89	GLN	0	-0.002	0.004	16.350	0.003	0.003	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.022	0.019	11.722	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	91	VAL	0	-0.020	-0.024	14.516	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.961	-0.974	17.051	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	93	HIS	0	-0.052	-0.049	19.131	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	94	TRP	0	0.000	-0.004	17.794	0.004	0.004	0.000	0.000	0.000	0.000
89	A	95	LYS	1	0.904	0.949	19.790	0.073	0.073	0.000	0.000	0.000	0.000
90	A	96	GLU	-1	-0.807	-0.882	22.545	0.010	0.010	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.041	0.028	22.437	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.822	0.899	20.278	0.130	0.130	0.000	0.000	0.000	0.000
93	A	99	GLN	0	-0.024	0.000	25.505	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.005	-0.003	28.203	0.001	0.001	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.020	-0.011	27.946	0.001	0.001	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.018	0.007	29.605	0.000	0.000	0.000	0.000	0.000	0.000
97	A	103	ALA	0	-0.008	0.004	31.449	0.001	0.001	0.000	0.000	0.000	0.000
98	A	104	ARG	1	0.855	0.912	33.294	0.020	0.020	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.022	0.003	33.726	0.001	0.001	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.007	-0.006	35.154	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.841	0.915	37.466	0.019	0.019	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.026	-0.017	36.481	0.002	0.002	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.750	-0.845	38.547	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.742	-0.823	41.103	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	111	SER	0	-0.093	-0.062	42.969	0.002	0.002	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.019	-0.005	43.446	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.864	-0.940	45.222	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	114	TYR	0	-0.021	-0.010	47.516	0.001	0.001	0.000	0.000	0.000	0.000
109	A	115	GLN	0	0.020	-0.005	48.048	0.001	0.001	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.020	-0.013	47.842	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	117	PHE	0	0.013	0.024	51.232	0.001	0.001	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.025	-0.016	53.163	0.001	0.001	0.000	0.000	0.000	0.000
113	A	119	ALA	0	-0.004	-0.007	53.847	0.001	0.001	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.024	0.007	54.146	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.023	-0.008	57.139	0.000	0.000	0.000	0.000	0.000	0.000
116	A	122	GLU	-1	-0.890	-0.933	58.736	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.946	-0.972	57.705	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	124	GLU	-1	-0.787	-0.876	61.373	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	125	GLU	-1	-0.808	-0.891	63.130	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	126	ALA	0	-0.033	-0.007	64.048	0.001	0.001	0.000	0.000	0.000	0.000
121	A	127	TRP	0	-0.006	-0.009	65.616	0.001	0.001	0.000	0.000	0.000	0.000
122	A	128	ILE	0	0.009	-0.006	67.083	0.001	0.001	0.000	0.000	0.000	0.000
123	A	129	ASN	0	-0.007	0.009	66.869	0.001	0.001	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.858	-0.905	69.494	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.842	0.910	70.916	0.015	0.015	0.000	0.000	0.000	0.000
126	A	132	MET	0	-0.002	0.004	73.139	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	THR	0	-0.053	-0.024	74.224	0.001	0.001	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.045	-0.019	75.721	0.000	0.000	0.000	0.000	0.000	0.000
129	A	135	VAL	0	-0.024	-0.019	77.360	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ALA	0	-0.037	-0.017	79.271	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.072	-0.018	81.144	0.000	0.000	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.824	-0.922	83.532	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.871	-0.926	86.464	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	140	TYR	0	-0.056	-0.043	85.911	0.000	0.000	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.012	0.002	89.595	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	ASP	-1	-0.864	-0.925	91.558	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.039	-0.036	94.569	0.000	0.000	0.000	0.000	0.000	0.000
138	A	144	LEU	0	0.041	0.012	94.361	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.024	-0.009	93.686	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	ALA	0	0.018	0.016	90.911	0.000	0.000	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.029	0.020	89.560	0.000	0.000	0.000	0.000	0.000	0.000
142	A	148	GLN	0	0.009	0.006	89.001	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	GLY	0	-0.010	0.000	86.970	0.000	0.000	0.000	0.000	0.000	0.000
144	A	150	LEU	0	-0.041	-0.022	85.124	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	151	LEU	0	-0.012	0.005	84.295	0.000	0.000	0.000	0.000	0.000	0.000
146	A	152	LYS	1	0.825	0.885	83.515	0.013	0.013	0.000	0.000	0.000	0.000
147	A	153	LYS	1	0.934	0.972	80.775	0.012	0.012	0.000	0.000	0.000	0.000
148	A	154	HIS	0	-0.031	-0.009	79.616	0.000	0.000	0.000	0.000	0.000	0.000
149	A	155	GLU	-1	-0.840	-0.900	79.297	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	156	ALA	0	-0.011	-0.001	77.116	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	157	PHE	0	0.000	0.002	73.967	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.759	-0.903	74.530	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	159	THR	0	-0.060	-0.013	73.186	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.807	-0.902	69.447	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	161	PHE	0	-0.010	-0.021	69.943	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	162	THR	0	-0.027	-0.026	70.208	0.000	0.000	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.008	-0.003	65.366	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	HIS	1	0.771	0.857	65.366	0.018	0.018	0.000	0.000	0.000	0.000
159	A	165	LYS	1	0.800	0.902	65.967	0.015	0.015	0.000	0.000	0.000	0.000
160	A	166	ASP	-1	-0.882	-0.937	64.500	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	167	ARG	1	0.894	0.939	61.721	0.021	0.021	0.000	0.000	0.000	0.000
162	A	168	VAL	0	0.000	0.002	61.368	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	ASN	0	-0.021	0.002	62.373	0.001	0.001	0.000	0.000	0.000	0.000
164	A	170	ASP	-1	-0.910	-0.942	57.661	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	171	VAL	0	0.000	-0.011	57.400	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	172	CYS	0	-0.093	-0.057	57.545	0.001	0.001	0.000	0.000	0.000	0.000
167	A	173	ALA	0	0.064	0.037	57.482	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	ASN	0	-0.024	-0.016	51.516	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.020	-0.003	53.290	0.000	0.000	0.000	0.000	0.000	0.000
170	A	176	GLU	-1	-0.856	-0.939	54.594	-0.016	-0.016	0.000	0.000	0.000	0.000
171	A	177	ASP	-1	-0.792	-0.886	51.556	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.071	-0.034	48.749	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.005	0.010	50.019	0.001	0.001	0.000	0.000	0.000	0.000
174	A	180	LYS	1	0.785	0.879	50.836	0.026	0.026	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.811	0.919	45.609	0.022	0.022	0.000	0.000	0.000	0.000
176	A	182	ASN	0	-0.055	-0.045	45.061	0.001	0.001	0.000	0.000	0.000	0.000
177	A	183	ASN	0	0.010	-0.003	48.185	0.001	0.001	0.000	0.000	0.000	0.000
178	A	184	HIS	1	0.841	0.903	43.405	0.015	0.015	0.000	0.000	0.000	0.000
179	A	185	HIS	0	0.072	0.045	48.013	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	186	VAL	0	0.058	0.044	52.282	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.882	-0.933	54.588	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	188	ASN	0	-0.017	-0.021	54.545	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	ILE	0	0.011	0.017	52.006	0.000	0.000	0.000	0.000	0.000	0.000
184	A	190	THR	0	-0.004	-0.019	56.688	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.053	-0.020	59.681	0.000	0.000	0.000	0.000	0.000	0.000
186	A	192	LYS	1	0.867	0.912	58.296	0.012	0.012	0.000	0.000	0.000	0.000
187	A	193	MET	0	-0.007	0.035	58.113	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	194	LYS	1	0.922	0.964	61.808	0.007	0.007	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.003	0.000	64.554	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	LEU	0	0.033	0.020	61.858	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	LYS	1	0.891	0.924	62.414	0.015	0.015	0.000	0.000	0.000	0.000
192	A	198	GLY	0	-0.020	0.003	67.307	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	LYS	1	0.826	0.880	66.670	0.011	0.011	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.035	0.025	67.920	0.000	0.000	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.003	-0.007	70.703	0.000	0.000	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.869	-0.938	73.462	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.002	0.008	72.091	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.875	-0.932	73.812	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	205	LYS	1	0.843	0.926	76.507	0.008	0.008	0.000	0.000	0.000	0.000
200	A	206	ALA	0	-0.019	-0.013	78.138	0.000	0.000	0.000	0.000	0.000	0.000
201	A	207	ALA	0	0.023	0.007	77.895	0.000	0.000	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.003	0.001	79.944	0.000	0.000	0.000	0.000	0.000	0.000
203	A	209	GLN	0	-0.060	-0.039	82.447	0.000	0.000	0.000	0.000	0.000	0.000
204	A	210	ARG	1	0.854	0.931	81.989	0.010	0.010	0.000	0.000	0.000	0.000
205	A	211	LYS	1	0.813	0.882	83.233	0.012	0.012	0.000	0.000	0.000	0.000
206	A	212	ALA	0	0.022	0.015	85.143	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	LYS	1	0.928	0.977	87.874	0.008	0.008	0.000	0.000	0.000	0.000
208	A	214	LEU	0	-0.001	0.019	85.308	0.000	0.000	0.000	0.000	0.000	0.000
209	A	215	ASP	-1	-0.788	-0.866	88.414	-0.011	-0.011	0.000	0.000	0.000	0.000
210	A	216	GLU	-1	-0.917	-0.977	91.137	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	217	ASN	0	-0.066	-0.043	92.249	0.000	0.000	0.000	0.000	0.000	0.000
212	A	218	SER	0	-0.076	-0.051	92.277	0.000	0.000	0.000	0.000	0.000	0.000
213	A	219	ALA	0	-0.061	-0.011	94.960	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:MET)