FMO DATABASE

FMODB ID: 6N3KZ

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	OptHSide
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	-2853209.19245
FMO2-HF: Nuclear repulsion	2759135.672586
FMO2-HF: Total energy	-94073.519863
FMO2-MP2: Total energy	-94341.894662

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.
-16.698	-14.342	6.011	-4.647	-3.72	-0.061

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 : -0.069 / q_NPA : -0.038

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	0.004	-0.009	3.798	-0.129	1.562	-0.024	-0.858	-0.808	-0.003
4	A	6	LYS	1	0.931	0.934	6.538	0.917	0.917	0.000	0.000	0.000	0.000
5	A	7	TRP	0	-0.050	-0.022	7.816	0.334	0.334	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.072	0.035	7.417	0.257	0.257	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.018	-0.018	8.062	0.453	0.453	0.000	0.000	0.000	0.000
8	A	10	THR	0	-0.065	-0.054	11.705	0.125	0.125	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.905	0.991	12.392	0.663	0.663	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.060	0.015	11.746	0.101	0.101	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.879	0.943	16.863	0.167	0.167	0.000	0.000	0.000	0.000
12	A	14	LYS	1	1.025	1.008	18.588	0.323	0.323	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.012	0.013	19.150	0.009	0.009	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.062	-0.039	20.971	0.020	0.020	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.067	-0.065	22.942	0.007	0.007	0.000	0.000	0.000	0.000
16	A	18	ASP	-1	-0.943	-0.958	23.817	-0.184	-0.184	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.051	-0.033	25.864	0.006	0.006	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.773	0.884	26.039	0.113	0.113	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.950	0.960	29.542	0.127	0.127	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.005	0.010	30.897	0.003	0.003	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.870	0.902	31.567	0.062	0.062	0.000	0.000	0.000	0.000
22	A	24	ILE	0	0.061	0.039	26.567	0.005	0.005	0.000	0.000	0.000	0.000
23	A	25	PHE	0	-0.008	-0.010	30.837	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	THR	0	-0.025	-0.041	33.673	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.825	0.948	30.019	0.079	0.079	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.044	0.033	29.670	0.004	0.004	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.047	-0.026	33.845	0.005	0.005	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.855	0.896	36.543	0.058	0.058	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.749	-0.828	33.266	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.063	-0.023	35.949	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.056	-0.034	38.211	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.026	0.004	39.508	0.004	0.004	0.000	0.000	0.000	0.000
33	A	35	ALA	0	-0.009	-0.005	38.141	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.026	-0.017	40.297	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.810	0.927	43.102	0.033	0.033	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.076	-0.013	40.520	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.006	0.027	44.598	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	40	GLY	0	-0.143	-0.069	47.513	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.021	-0.006	49.668	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.857	-0.921	49.978	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	43	PRO	0	-0.068	-0.013	46.868	0.000	0.000	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.835	-0.938	44.607	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.008	-0.007	41.468	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	ASN	0	0.026	0.002	40.793	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	47	PRO	0	0.070	0.035	36.509	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.698	0.816	35.314	0.048	0.048	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.004	0.010	36.363	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	ARG	1	0.844	0.923	29.822	0.077	0.077	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.042	0.020	30.973	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.066	0.039	31.216	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.020	-0.024	32.821	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.819	-0.903	29.284	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.831	0.918	27.843	0.086	0.086	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.018	-0.006	29.442	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.016	-0.012	30.661	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	58	SER	0	0.001	0.014	25.624	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	59	ASN	0	-0.026	-0.013	26.654	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.022	-0.013	27.747	0.008	0.008	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.076	-0.005	31.203	0.008	0.008	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.000	-0.023	34.346	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ARG	1	1.042	0.999	36.545	0.082	0.082	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.805	-0.864	39.087	-0.067	-0.067	0.000	0.000	0.000	0.000
63	A	65	THR	0	-0.038	-0.027	38.579	0.005	0.005	0.000	0.000	0.000	0.000
64	A	66	LEU	0	0.031	0.016	35.259	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.012	-0.013	39.369	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.872	0.934	42.545	0.064	0.064	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.060	-0.015	40.411	0.003	0.003	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.113	0.027	39.114	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.061	-0.002	42.941	0.003	0.003	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.845	0.905	44.211	0.047	0.047	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.111	0.062	46.945	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.107	-0.058	47.742	0.002	0.002	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.005	-0.005	51.558	0.000	0.000	0.000	0.000	0.000	0.000
74	A	76	GLY	0	-0.004	0.012	49.265	0.002	0.002	0.000	0.000	0.000	0.000
75	A	77	ASP	-1	-0.917	-0.975	48.730	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.862	-0.927	49.115	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.889	-0.962	49.824	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	80	ALA	0	-0.072	-0.005	46.179	0.001	0.001	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.038	-0.040	45.800	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	MET	0	-0.065	-0.024	40.895	0.000	0.000	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.890	-0.941	40.511	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	84	THR	0	-0.018	-0.027	34.872	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	85	ILE	0	-0.049	-0.024	35.545	0.005	0.005	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.014	0.015	29.028	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	87	TYR	0	0.020	-0.002	30.782	0.007	0.007	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.697	-0.870	27.858	0.017	0.017	0.000	0.000	0.000	0.000
87	A	89	GLY	0	0.000	-0.006	26.591	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	TYR	0	-0.018	0.007	23.717	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	GLY	0	0.036	0.011	22.250	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	92	PRO	0	-0.085	-0.048	19.401	0.019	0.019	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.117	0.055	17.320	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.054	-0.005	18.020	0.023	0.023	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.021	-0.009	17.483	0.002	0.002	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.027	0.003	19.199	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	97	ILE	0	-0.012	-0.018	20.644	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	98	MET	0	-0.022	0.020	23.222	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	ILE	0	-0.022	-0.023	25.390	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.825	-0.900	28.082	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	101	CYS	0	-0.049	-0.016	30.354	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.011	-0.015	33.470	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.067	-0.039	36.698	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	ASP	-1	-0.748	-0.856	39.713	-0.027	-0.027	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.001	-0.004	41.921	0.004	0.004	0.000	0.000	0.000	0.000
104	A	106	ARG	1	1.066	1.050	38.595	0.006	0.006	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.016	-0.029	39.849	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.793	0.888	39.648	0.030	0.030	0.000	0.000	0.000	0.000
107	A	109	THR	0	0.055	0.030	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	110	VAL	0	-0.012	-0.007	35.669	0.000	0.000	0.000	0.000	0.000	0.000
109	A	111	ALA	0	-0.042	-0.009	35.852	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	GLU	-1	-0.900	-0.958	34.911	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	113	VAL	0	0.041	0.022	30.438	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.939	0.961	31.402	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	HIS	0	-0.016	-0.010	32.827	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	ALA	0	0.028	0.012	28.694	0.002	0.002	0.000	0.000	0.000	0.000
115	A	117	PHE	0	0.062	0.027	25.866	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.002	0.011	28.888	0.006	0.006	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.816	0.903	30.187	0.021	0.021	0.000	0.000	0.000	0.000
118	A	120	CYS	0	-0.049	-0.018	25.097	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.083	-0.024	25.464	0.006	0.006	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.069	0.028	25.833	0.006	0.006	0.000	0.000	0.000	0.000
121	A	123	ASN	0	-0.109	-0.056	27.410	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.040	0.010	28.894	0.002	0.002	0.000	0.000	0.000	0.000
123	A	125	GLY	0	-0.010	-0.013	30.922	0.006	0.006	0.000	0.000	0.000	0.000
124	A	126	THR	0	-0.021	-0.003	31.945	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.916	-0.941	32.078	0.009	0.009	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.027	-0.020	31.328	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.135	-0.075	28.627	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.007	-0.002	23.782	0.008	0.008	0.000	0.000	0.000	0.000
129	A	131	ALA	0	0.026	0.011	24.661	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	TYR	0	-0.031	-0.004	24.906	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.047	-0.015	21.313	0.006	0.006	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.044	-0.033	19.722	0.002	0.002	0.000	0.000	0.000	0.000
133	A	135	SER	0	-0.032	-0.004	21.185	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.893	0.947	22.522	0.045	0.045	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.801	0.868	21.334	0.050	0.050	0.000	0.000	0.000	0.000
136	A	138	GLY	0	-0.021	0.004	23.032	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	139	VAL	0	0.031	0.018	17.515	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	ILE	0	-0.065	-0.038	20.235	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.013	-0.035	16.430	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	142	PHE	0	-0.003	-0.002	16.752	0.037	0.037	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.932	-0.968	15.241	-0.432	-0.432	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.778	0.884	15.122	0.302	0.302	0.000	0.000	0.000	0.000
143	A	145	GLY	0	0.014	-0.002	16.639	0.042	0.042	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.887	-0.913	17.099	-0.265	-0.265	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.787	-0.892	13.353	-0.408	-0.408	0.000	0.000	0.000	0.000
146	A	148	ASP	-1	-0.878	-0.940	16.936	-0.174	-0.174	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.102	-0.070	19.510	0.030	0.030	0.000	0.000	0.000	0.000
148	A	150	ILE	0	-0.041	-0.024	18.970	0.019	0.019	0.000	0.000	0.000	0.000
149	A	151	MET	0	0.010	0.006	17.389	0.017	0.017	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.904	-0.947	20.023	-0.081	-0.081	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.017	0.016	23.509	0.013	0.013	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.019	-0.013	21.500	0.010	0.010	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.011	-0.019	20.796	0.015	0.015	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.969	-0.967	24.289	-0.075	-0.075	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.096	-0.046	26.759	0.009	0.009	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.079	-0.057	27.118	0.006	0.006	0.000	0.000	0.000	0.000
157	A	159	ALA	0	-0.092	-0.033	22.113	0.006	0.006	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.845	-0.922	22.468	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.894	-0.944	16.900	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.078	-0.042	15.664	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.001	0.008	10.592	0.024	0.024	0.000	0.000	0.000	0.000
162	A	164	THR	0	-0.026	-0.034	10.337	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.081	-0.056	7.149	0.012	0.012	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.784	-0.902	1.975	-15.602	-15.080	6.032	-3.682	-2.873	-0.058
165	A	167	ASP	-1	-0.919	-0.977	5.696	-1.072	-1.072	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.030	-0.013	8.807	0.258	0.258	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.050	-0.007	10.625	0.159	0.159	0.000	0.000	0.000	0.000
168	A	170	ILE	0	0.035	0.000	11.642	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.773	-0.820	13.974	-0.422	-0.422	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.009	0.007	15.593	0.032	0.032	0.000	0.000	0.000	0.000
171	A	173	TYR	0	0.013	0.014	14.053	0.026	0.026	0.000	0.000	0.000	0.000
172	A	174	THR	0	0.034	0.007	20.175	0.009	0.009	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.093	0.061	23.931	0.003	0.003	0.000	0.000	0.000	0.000
174	A	176	TRP	0	0.038	-0.016	26.223	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	177	GLH	0	-0.169	-0.096	27.026	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.830	-0.909	28.576	-0.056	-0.056	0.000	0.000	0.000	0.000
177	A	179	MET	0	-0.032	0.019	24.915	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	GLY	0	-0.007	-0.020	26.887	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.906	0.963	29.890	0.069	0.069	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.027	0.010	24.457	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.836	0.897	26.000	0.115	0.115	0.000	0.000	0.000	0.000
182	A	184	ASP	-1	-0.866	-0.919	26.966	-0.106	-0.106	0.000	0.000	0.000	0.000
183	A	185	ALA	0	-0.033	-0.010	28.645	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	LEU	0	0.044	0.019	22.894	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	GLU	-1	-0.785	-0.870	26.933	-0.142	-0.142	0.000	0.000	0.000	0.000
186	A	188	ALA	0	-0.078	-0.032	29.078	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ALA	0	-0.009	0.001	28.378	0.007	0.007	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.068	-0.030	29.054	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.048	-0.035	23.466	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	192	LYS	1	0.791	0.880	24.940	0.153	0.153	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.036	0.035	22.016	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.828	-0.905	19.737	-0.306	-0.306	0.000	0.000	0.000	0.000
193	A	195	SER	0	-0.057	-0.039	20.212	0.010	0.010	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.027	0.002	21.755	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.900	-0.908	20.852	-0.188	-0.188	0.000	0.000	0.000	0.000
196	A	198	VAL	0	-0.029	-0.031	23.657	0.005	0.005	0.000	0.000	0.000	0.000
197	A	199	SER	0	-0.005	-0.004	20.830	0.008	0.008	0.000	0.000	0.000	0.000
198	A	200	MET	0	-0.049	-0.032	22.140	0.012	0.012	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.037	0.010	16.730	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	202	PRO	0	-0.008	0.014	15.759	0.022	0.022	0.000	0.000	0.000	0.000
201	A	203	SER	0	-0.009	-0.001	16.593	0.005	0.005	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.017	-0.028	15.983	0.035	0.035	0.000	0.000	0.000	0.000
203	A	205	LYS	1	0.839	0.914	9.139	-1.139	-1.139	0.000	0.000	0.000	0.000
204	A	206	ALA	0	-0.036	-0.013	13.549	0.039	0.039	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.793	-0.884	9.550	0.866	0.866	0.000	0.000	0.000	0.000
206	A	208	MET	0	-0.031	0.018	10.500	-0.092	-0.092	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.781	-0.879	10.604	0.211	0.211	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.026	-0.039	12.744	-0.052	-0.052	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-1.000	-0.997	14.482	0.079	0.079	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.106	-0.080	15.645	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	213	ALA	0	0.115	0.054	13.668	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.010	0.009	15.776	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	215	LYS	1	0.916	0.968	18.360	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.045	0.015	16.535	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	MET	0	-0.016	-0.014	16.842	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	218	ARG	1	0.891	0.941	19.667	0.073	0.073	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.011	-0.002	22.603	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	ILE	0	-0.001	-0.006	19.098	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.798	-0.881	23.232	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.061	-0.019	25.098	0.006	0.006	0.000	0.000	0.000	0.000
221	A	223	LEU	0	0.014	0.002	25.277	0.002	0.002	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.792	-0.884	23.600	-0.129	-0.129	0.000	0.000	0.000	0.000
223	A	225	ASP	-1	-0.884	-0.934	27.849	-0.078	-0.078	0.000	0.000	0.000	0.000
224	A	226	CYS	0	-0.061	-0.008	30.534	0.005	0.005	0.000	0.000	0.000	0.000
225	A	227	ASP	-1	-0.799	-0.895	32.379	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.796	-0.886	34.983	-0.036	-0.036	0.000	0.000	0.000	0.000
227	A	229	VAL	0	-0.026	-0.013	28.438	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	GLN	0	-0.041	-0.038	30.597	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	231	GLU	-1	-0.813	-0.898	25.369	-0.111	-0.111	0.000	0.000	0.000	0.000
230	A	232	VAL	0	-0.002	0.010	22.880	0.014	0.014	0.000	0.000	0.000	0.000
231	A	233	TYR	0	-0.018	-0.014	20.946	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	234	HIS	0	0.018	-0.006	15.142	0.054	0.054	0.000	0.000	0.000	0.000
233	A	235	ASN	0	0.076	0.034	15.906	-0.042	-0.042	0.000	0.000	0.000	0.000
234	A	236	GLY	0	0.042	0.020	14.418	0.056	0.056	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.934	-0.964	8.303	0.352	0.352	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.044	-0.027	8.759	0.128	0.128	0.000	0.000	0.000	0.000
237	A	239	SER	0	0.057	0.025	3.862	-0.211	-0.156	0.001	-0.033	-0.023	0.000
238	A	240	ASP	-1	-0.790	-0.877	3.895	-3.204	-3.116	0.002	-0.074	-0.016	0.000
239	A	241	GLU	-1	-0.960	-0.982	4.871	0.980	0.980	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.005	0.000	6.703	0.040	0.040	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.019	0.002	8.431	0.058	0.058	0.000	0.000	0.000	0.000
242	A	244	ALA	0	-0.065	-0.014	9.988	0.023	0.023	0.000	0.000	0.000	0.000
243	A	245	THR	0	-0.087	-0.062	11.800	0.092	0.092	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.033	-0.005	13.520	0.034	0.034	0.000	0.000	0.000	0.000

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