FMO DATABASE

FMODB ID: 2JK9R

Calculation Name: 1KON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KON

Chain ID: A

ChEMBL ID:

UniProt ID: P0A8A0

Base Structure: X-ray

Registration Date: 2023-06-21

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	244
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2853252.550189
FMO2-HF: Nuclear repulsion	2759180.920037
FMO2-HF: Total energy	-94071.630152
FMO2-MP2: Total energy	-94340.183138

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:3:GLY)

Summations of interaction energy for fragment #1(A:3:GLY)

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.
-16.578	-11.375	2.613	-4.344	-3.471	-0.054

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.070 / q_NPA : -0.040

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	5	SER	0	0.043	0.024	3.794	0.020	1.775	-0.024	-0.895	-0.836	-0.004
4	A	6	LYS	1	0.955	0.951	6.536	0.974	0.974	0.000	0.000	0.000	0.000
5	A	7	TRP	0	-0.062	-0.034	7.718	0.320	0.320	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.079	0.038	7.384	0.271	0.271	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.020	-0.022	8.276	0.517	0.517	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.073	-0.049	11.705	0.138	0.138	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.913	0.984	12.928	0.633	0.633	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.058	0.011	11.819	0.111	0.111	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.835	0.929	16.863	0.184	0.184	0.000	0.000	0.000	0.000
12	A	14	LYS	1	1.006	0.996	18.436	0.359	0.359	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.024	0.022	19.169	0.011	0.011	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.055	-0.032	20.969	0.022	0.022	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.053	-0.052	22.473	0.026	0.026	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.922	-0.951	23.415	-0.203	-0.203	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.046	-0.027	25.862	0.007	0.007	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.882	0.953	25.083	0.139	0.139	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.992	0.992	29.873	0.132	0.132	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.004	0.009	30.895	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.903	0.936	31.585	0.075	0.075	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.062	0.048	26.650	0.006	0.006	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.015	-0.012	30.837	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.031	-0.057	33.673	0.004	0.004	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.804	0.902	30.019	0.090	0.090	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.011	0.032	29.960	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.045	-0.029	33.845	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.953	0.974	35.304	0.066	0.066	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.726	-0.842	33.268	-0.062	-0.062	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.099	-0.036	35.472	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.061	-0.031	38.138	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.039	0.024	39.445	0.004	0.004	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.003	-0.004	38.075	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.009	-0.025	40.214	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.800	0.921	43.024	0.039	0.039	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.095	-0.009	40.186	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.007	0.027	44.510	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	GLY	0	-0.141	-0.072	47.381	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.039	0.002	49.543	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.856	-0.923	50.037	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.084	-0.019	46.746	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.837	-0.937	44.543	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.009	-0.012	41.324	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.035	0.001	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.059	0.035	36.441	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.707	0.829	35.243	0.057	0.057	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.000	0.021	36.280	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.852	0.917	29.816	0.090	0.090	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.066	0.030	30.949	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.056	0.039	31.144	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.017	-0.020	32.754	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.820	-0.904	29.498	-0.109	-0.109	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.918	0.990	27.755	0.101	0.101	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.027	-0.015	29.378	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.037	-0.018	30.574	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	58	SER	0	-0.001	0.001	25.570	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.018	0.001	26.652	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.026	-0.025	28.268	0.009	0.009	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.089	-0.014	31.187	0.010	0.010	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.030	0.017	34.344	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ARG	1	1.052	1.003	36.094	0.091	0.091	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.890	-0.936	39.044	-0.074	-0.074	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.071	-0.037	38.603	0.006	0.006	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.031	0.018	35.212	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.011	-0.006	39.313	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.931	0.957	42.281	0.068	0.068	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.056	-0.014	40.387	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.111	0.029	39.350	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.074	-0.009	42.874	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.841	0.905	44.156	0.054	0.054	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.115	0.065	46.874	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.104	-0.054	47.667	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.016	-0.013	51.487	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.005	0.006	49.226	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.908	-0.965	48.598	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.860	-0.925	49.087	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.914	-0.973	49.801	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.080	-0.015	46.104	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.008	-0.018	45.800	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.028	-0.016	40.833	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.939	-0.958	40.959	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.014	-0.027	34.921	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.036	-0.016	35.551	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.022	0.018	28.916	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.007	-0.009	30.773	0.006	0.006	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.768	-0.913	27.872	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.009	-0.001	26.595	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.038	-0.002	23.721	0.004	0.004	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.040	0.015	22.252	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.099	-0.042	19.400	0.020	0.020	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.121	0.058	17.322	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.058	-0.008	18.023	0.022	0.022	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.033	-0.010	17.502	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.023	-0.002	19.202	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.008	-0.014	20.647	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.014	0.016	23.225	0.009	0.009	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.017	-0.026	25.390	-0.012	-0.012	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.873	-0.942	27.971	-0.065	-0.065	0.000	0.000	0.000	0.000
99	A	101	CYS	0	-0.043	-0.016	30.354	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.013	-0.022	33.470	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.076	-0.037	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.811	-0.883	39.713	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.002	-0.001	41.918	0.005	0.005	0.000	0.000	0.000	0.000
104	A	106	ARG	1	1.056	1.031	38.884	0.013	0.013	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.021	-0.030	39.849	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.890	0.955	40.022	0.036	0.036	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.079	0.052	35.640	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.023	-0.011	35.772	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.045	-0.013	35.855	0.002	0.002	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.909	-0.957	35.152	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.043	0.029	30.461	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.914	0.949	31.404	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.043	-0.034	32.830	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.037	0.014	28.632	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.059	0.026	26.142	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.006	0.011	28.890	0.007	0.007	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.840	0.918	30.085	0.029	0.029	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.066	-0.016	24.970	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.064	-0.016	25.467	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.054	0.020	25.836	0.005	0.005	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.087	-0.045	27.412	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.044	0.011	28.897	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.023	-0.019	30.925	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.020	0.002	31.948	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.909	-0.925	32.081	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.019	-0.016	31.214	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.114	-0.080	28.634	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.019	-0.008	23.747	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.051	0.035	24.561	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.036	-0.006	24.533	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.060	-0.014	20.994	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.042	-0.030	20.252	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.038	-0.007	21.270	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.942	0.968	22.418	0.054	0.054	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.788	0.855	21.582	0.074	0.074	0.000	0.000	0.000	0.000
136	A	138	GLY	0	-0.025	0.007	22.944	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.025	0.019	17.618	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.056	-0.040	20.168	0.005	0.005	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.023	-0.035	16.725	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	PHE	0	0.007	0.002	16.708	0.043	0.043	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.977	-1.009	15.238	-0.460	-0.460	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.905	0.944	15.135	0.326	0.326	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.006	0.002	16.655	0.041	0.041	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.899	-0.920	17.124	-0.266	-0.266	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.850	-0.954	13.046	-0.413	-0.413	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.874	-0.934	16.943	-0.192	-0.192	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.095	-0.065	19.514	0.030	0.030	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.042	-0.023	18.646	0.019	0.019	0.000	0.000	0.000	0.000
149	A	151	MET	0	0.025	0.011	17.044	0.014	0.014	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.922	-0.955	19.999	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.034	0.027	23.487	0.013	0.013	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.028	-0.018	21.469	0.011	0.011	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.004	-0.018	20.955	0.015	0.015	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.951	-0.964	24.243	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.120	-0.050	26.763	0.010	0.010	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.025	-0.010	27.076	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.070	-0.018	22.037	0.005	0.005	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.834	-0.914	22.264	-0.058	-0.058	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.914	-0.956	17.234	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.068	-0.032	15.478	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.004	0.006	10.529	0.023	0.023	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.013	0.013	10.520	-0.018	-0.018	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.094	-0.085	7.112	0.012	0.012	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.780	-0.897	2.201	-15.342	-12.049	2.636	-3.357	-2.571	-0.050
165	A	167	ASP	-1	-0.920	-0.976	5.725	-1.147	-1.147	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.031	-0.015	8.840	0.262	0.262	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.040	-0.002	10.633	0.156	0.156	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.036	0.005	11.622	-0.050	-0.050	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.770	-0.810	13.932	-0.469	-0.469	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.007	0.011	15.539	0.030	0.030	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.012	0.009	13.856	0.024	0.024	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.054	0.015	20.099	0.011	0.011	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.111	0.063	23.855	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.018	-0.023	26.137	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	177	GLH	0	-0.208	-0.128	26.939	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.812	-0.892	28.217	-0.069	-0.069	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.014	0.026	24.812	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.030	-0.031	26.818	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.892	0.926	29.829	0.087	0.087	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.019	0.010	24.334	0.000	0.000	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.892	0.936	25.948	0.127	0.127	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.880	-0.930	26.920	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.046	-0.020	28.561	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.046	0.026	22.769	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.830	-0.919	26.906	-0.145	-0.145	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.081	-0.033	29.057	0.003	0.003	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.017	-0.004	28.309	0.008	0.008	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.071	-0.031	29.050	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.050	-0.035	23.300	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.804	0.899	24.922	0.156	0.156	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.030	0.035	21.976	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.863	-0.903	19.503	-0.319	-0.319	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.076	-0.044	19.870	0.016	0.016	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.037	0.001	21.710	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.966	-0.963	20.310	-0.220	-0.220	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.035	-0.031	23.583	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	SER	0	0.036	0.039	20.523	0.008	0.008	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.050	-0.026	22.079	0.013	0.013	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.023	0.007	16.570	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.005	0.015	15.679	0.027	0.027	0.000	0.000	0.000	0.000
201	A	203	SER	0	0.004	0.003	16.480	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.026	-0.038	15.896	0.037	0.037	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.864	0.940	9.601	-0.999	-0.999	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.058	-0.013	13.553	0.050	0.050	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.798	-0.902	9.502	0.813	0.813	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.049	0.000	10.504	-0.088	-0.088	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.792	-0.889	10.606	0.196	0.196	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.024	-0.041	12.746	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.990	-0.986	14.483	0.081	0.081	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.096	-0.067	15.964	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.109	0.061	13.677	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.023	0.007	15.778	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.957	0.975	18.361	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.052	0.010	16.453	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	MET	0	-0.005	-0.012	16.876	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.962	0.989	19.669	0.077	0.077	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.005	-0.005	22.594	0.004	0.004	0.000	0.000	0.000	0.000
218	A	220	ILE	0	-0.017	-0.009	19.121	0.001	0.001	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.933	-0.969	22.636	-0.132	-0.132	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.042	0.006	25.100	0.008	0.008	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.005	-0.007	25.223	0.003	0.003	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.784	-0.898	23.551	-0.149	-0.149	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.962	-0.981	27.849	-0.085	-0.085	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.020	0.009	30.534	0.006	0.006	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.908	-0.967	32.379	-0.063	-0.063	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.816	-0.922	34.983	-0.045	-0.045	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.053	-0.019	28.475	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLN	0	-0.052	-0.047	30.597	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.853	-0.923	25.139	-0.132	-0.132	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.008	0.005	22.722	0.014	0.014	0.000	0.000	0.000	0.000
231	A	233	TYR	0	0.024	0.006	20.943	-0.029	-0.029	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.025	-0.003	15.105	0.054	0.054	0.000	0.000	0.000	0.000
233	A	235	ASN	0	0.090	0.047	15.913	-0.053	-0.053	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.039	0.003	14.421	0.054	0.054	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.947	-0.969	8.346	0.119	0.119	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.052	-0.016	8.624	0.134	0.134	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.060	0.024	3.985	-0.250	-0.211	0.000	-0.027	-0.012	0.000
238	A	240	ASP	-1	-0.800	-0.901	3.969	-3.274	-3.158	0.001	-0.065	-0.052	0.000
239	A	241	GLU	-1	-0.966	-0.984	4.870	1.001	1.001	0.000	0.000	0.000	0.000
240	A	242	VAL	0	0.005	-0.001	6.703	0.048	0.048	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.032	-0.013	8.430	0.059	0.059	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.066	-0.012	9.984	0.025	0.025	0.000	0.000	0.000	0.000
243	A	245	THR	0	-0.097	-0.055	11.800	0.095	0.095	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.027	-0.010	13.562	0.036	0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)