FMO DATABASE

FMODB ID: G6GG1

Calculation Name: 1DOW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DOW

Chain ID: A

ChEMBL ID:

UniProt ID: P26231

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	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	205
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1957176.978115
FMO2-HF: Nuclear repulsion	1878383.009453
FMO2-HF: Total energy	-78793.968663
FMO2-MP2: Total energy	-79023.181047

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:57:LYS)

Summations of interaction energy for fragment #1(A:57:LYS)

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.
-7.13	-1.962	3.923	-3.911	-5.181	-0.039

Interaction energy analysis for fragmet #1(A:57:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.003 / q_NPA : 0.990

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	59	HIS	0	0.057	-0.004	2.267	-11.728	-7.859	3.840	-3.518	-4.192	-0.039
4	A	60	VAL	0	-0.002	0.008	3.003	3.263	4.397	0.085	-0.383	-0.836	0.000
5	A	61	LEU	0	-0.010	0.007	5.298	4.449	4.565	-0.001	-0.007	-0.108	0.000
6	A	62	ALA	0	0.020	0.011	7.396	2.833	2.833	0.000	0.000	0.000	0.000
7	A	63	ALA	0	0.059	0.024	7.980	2.282	2.282	0.000	0.000	0.000	0.000
8	A	64	SER	0	-0.021	-0.018	9.249	2.158	2.158	0.000	0.000	0.000	0.000
9	A	65	VAL	0	-0.027	-0.016	11.388	1.805	1.805	0.000	0.000	0.000	0.000
10	A	66	GLU	-1	-0.853	-0.904	12.496	-19.203	-19.203	0.000	0.000	0.000	0.000
11	A	67	GLN	0	0.037	0.017	13.482	0.312	0.312	0.000	0.000	0.000	0.000
12	A	68	ALA	0	-0.037	-0.022	15.251	1.177	1.177	0.000	0.000	0.000	0.000
13	A	69	THR	0	-0.023	-0.023	17.032	1.227	1.227	0.000	0.000	0.000	0.000
14	A	70	GLU	-1	-0.868	-0.936	17.320	-15.654	-15.654	0.000	0.000	0.000	0.000
15	A	71	ASN	0	0.000	0.002	19.276	1.095	1.095	0.000	0.000	0.000	0.000
16	A	72	PHE	0	-0.012	-0.001	21.139	0.695	0.695	0.000	0.000	0.000	0.000
17	A	73	LEU	0	0.018	0.007	21.752	0.606	0.606	0.000	0.000	0.000	0.000
18	A	74	GLU	-1	-0.798	-0.857	23.834	-11.236	-11.236	0.000	0.000	0.000	0.000
19	A	75	LYS	1	0.760	0.854	23.871	12.551	12.551	0.000	0.000	0.000	0.000
20	A	76	GLY	0	0.044	0.018	27.188	0.423	0.423	0.000	0.000	0.000	0.000
21	A	77	ASP	-1	-0.755	-0.852	27.193	-10.479	-10.479	0.000	0.000	0.000	0.000
22	A	78	LYS	1	0.823	0.900	28.135	10.966	10.966	0.000	0.000	0.000	0.000
23	A	79	ILE	0	0.019	0.017	30.862	0.324	0.324	0.000	0.000	0.000	0.000
24	A	80	ALA	0	0.022	0.010	33.007	0.314	0.314	0.000	0.000	0.000	0.000
25	A	81	LYS	1	0.789	0.881	34.166	8.915	8.915	0.000	0.000	0.000	0.000
26	A	82	GLU	-1	-0.805	-0.898	35.320	-8.298	-8.298	0.000	0.000	0.000	0.000
27	A	83	SER	0	-0.035	-0.004	37.604	0.283	0.283	0.000	0.000	0.000	0.000
28	A	84	GLN	0	-0.021	-0.020	39.354	0.066	0.066	0.000	0.000	0.000	0.000
29	A	85	PHE	0	-0.003	-0.008	41.651	0.207	0.207	0.000	0.000	0.000	0.000
30	A	86	LEU	0	0.018	0.021	39.697	-0.178	-0.178	0.000	0.000	0.000	0.000
31	A	87	LYS	1	0.897	0.957	38.678	7.541	7.541	0.000	0.000	0.000	0.000
32	A	88	GLU	-1	-0.903	-0.949	37.851	-7.347	-7.347	0.000	0.000	0.000	0.000
33	A	89	GLU	-1	-0.851	-0.942	37.501	-7.614	-7.614	0.000	0.000	0.000	0.000
34	A	90	LEU	0	-0.038	-0.021	34.299	-0.291	-0.291	0.000	0.000	0.000	0.000
35	A	91	VAL	0	0.003	0.002	33.267	-0.337	-0.337	0.000	0.000	0.000	0.000
36	A	92	VAL	0	0.040	0.030	32.677	-0.314	-0.314	0.000	0.000	0.000	0.000
37	A	93	ALA	0	-0.041	-0.018	31.790	-0.278	-0.278	0.000	0.000	0.000	0.000
38	A	94	VAL	0	-0.017	-0.010	28.144	-0.431	-0.431	0.000	0.000	0.000	0.000
39	A	95	GLU	-1	-0.922	-0.960	27.901	-9.482	-9.482	0.000	0.000	0.000	0.000
40	A	96	ASP	-1	-0.863	-0.921	27.758	-10.545	-10.545	0.000	0.000	0.000	0.000
41	A	97	VAL	0	-0.027	-0.027	24.298	-0.446	-0.446	0.000	0.000	0.000	0.000
42	A	98	ARG	1	0.842	0.888	23.662	10.867	10.867	0.000	0.000	0.000	0.000
43	A	99	LYS	1	0.964	0.993	22.888	9.583	9.583	0.000	0.000	0.000	0.000
44	A	100	GLN	0	-0.084	-0.068	22.857	-0.629	-0.629	0.000	0.000	0.000	0.000
45	A	101	GLY	0	0.034	0.020	19.931	-0.584	-0.584	0.000	0.000	0.000	0.000
46	A	102	ASP	-1	-0.867	-0.938	18.372	-14.587	-14.587	0.000	0.000	0.000	0.000
47	A	103	LEU	0	-0.056	-0.017	18.169	-0.571	-0.571	0.000	0.000	0.000	0.000
48	A	104	MET	0	-0.047	-0.018	14.409	-0.552	-0.552	0.000	0.000	0.000	0.000
49	A	105	LYS	1	0.824	0.920	14.159	16.535	16.535	0.000	0.000	0.000	0.000
50	A	106	SER	0	-0.015	-0.012	13.127	-1.243	-1.243	0.000	0.000	0.000	0.000
51	A	107	ALA	0	-0.048	-0.024	13.472	-0.799	-0.799	0.000	0.000	0.000	0.000
52	A	108	ALA	0	-0.023	-0.027	11.132	-0.722	-0.722	0.000	0.000	0.000	0.000
53	A	109	GLY	0	0.036	0.024	8.974	-2.080	-2.080	0.000	0.000	0.000	0.000
54	A	110	GLU	-1	-0.795	-0.902	8.695	-19.994	-19.994	0.000	0.000	0.000	0.000
55	A	111	PHE	0	-0.051	-0.028	9.741	-0.287	-0.287	0.000	0.000	0.000	0.000
56	A	112	ALA	0	-0.014	-0.013	5.066	-1.138	-1.138	0.000	0.000	0.000	0.000
57	A	113	ASP	-1	-0.850	-0.912	4.935	-34.382	-34.333	-0.001	-0.003	-0.045	0.000
58	A	114	ASP	-1	-0.888	-0.945	6.856	-19.387	-19.387	0.000	0.000	0.000	0.000
59	A	115	PRO	0	-0.011	-0.005	6.015	2.010	2.010	0.000	0.000	0.000	0.000
60	A	116	CYS	0	-0.016	-0.017	9.105	1.087	1.087	0.000	0.000	0.000	0.000
61	A	117	SER	0	0.046	0.037	12.000	1.878	1.878	0.000	0.000	0.000	0.000
62	A	118	SER	0	0.011	-0.013	14.375	0.023	0.023	0.000	0.000	0.000	0.000
63	A	119	VAL	0	-0.020	0.001	16.783	0.382	0.382	0.000	0.000	0.000	0.000
64	A	120	LYS	1	0.817	0.912	12.614	19.406	19.406	0.000	0.000	0.000	0.000
65	A	121	ARG	1	0.966	0.990	12.441	18.417	18.417	0.000	0.000	0.000	0.000
66	A	122	GLY	0	0.010	0.001	14.578	0.280	0.280	0.000	0.000	0.000	0.000
67	A	123	ASN	0	0.008	-0.002	17.118	1.011	1.011	0.000	0.000	0.000	0.000
68	A	124	MET	0	0.002	0.030	12.620	0.635	0.635	0.000	0.000	0.000	0.000
69	A	125	VAL	0	0.024	0.002	15.812	0.413	0.413	0.000	0.000	0.000	0.000
70	A	126	ARG	1	0.840	0.907	18.357	13.271	13.271	0.000	0.000	0.000	0.000
71	A	127	ALA	0	0.037	0.023	17.902	0.507	0.507	0.000	0.000	0.000	0.000
72	A	128	ALA	0	0.046	0.021	17.448	0.322	0.322	0.000	0.000	0.000	0.000
73	A	129	ARG	1	0.945	0.971	19.371	11.785	11.785	0.000	0.000	0.000	0.000
74	A	130	ALA	0	0.002	0.017	22.837	0.486	0.486	0.000	0.000	0.000	0.000
75	A	131	LEU	0	0.044	0.019	19.065	0.428	0.428	0.000	0.000	0.000	0.000
76	A	132	LEU	0	0.024	0.005	20.678	0.333	0.333	0.000	0.000	0.000	0.000
77	A	133	SER	0	-0.054	-0.026	23.967	0.553	0.553	0.000	0.000	0.000	0.000
78	A	134	ALA	0	0.000	0.001	25.792	0.382	0.382	0.000	0.000	0.000	0.000
79	A	135	VAL	0	-0.001	-0.004	23.231	0.288	0.288	0.000	0.000	0.000	0.000
80	A	136	THR	0	-0.033	-0.026	26.643	0.306	0.306	0.000	0.000	0.000	0.000
81	A	137	ARG	1	0.872	0.932	29.394	9.947	9.947	0.000	0.000	0.000	0.000
82	A	138	LEU	0	0.041	0.025	28.106	0.264	0.264	0.000	0.000	0.000	0.000
83	A	139	LEU	0	-0.018	-0.013	27.445	0.190	0.190	0.000	0.000	0.000	0.000
84	A	140	ILE	0	-0.006	0.001	31.573	0.236	0.236	0.000	0.000	0.000	0.000
85	A	141	LEU	0	0.017	0.003	34.360	0.235	0.235	0.000	0.000	0.000	0.000
86	A	142	ALA	0	0.000	0.004	33.510	0.194	0.194	0.000	0.000	0.000	0.000
87	A	143	ASP	-1	-0.824	-0.875	35.504	-7.777	-7.777	0.000	0.000	0.000	0.000
88	A	144	MET	0	0.008	-0.002	37.301	0.191	0.191	0.000	0.000	0.000	0.000
89	A	145	ALA	0	0.002	0.014	38.478	0.235	0.235	0.000	0.000	0.000	0.000
90	A	146	ASP	-1	-0.893	-0.952	37.643	-7.788	-7.788	0.000	0.000	0.000	0.000
91	A	147	VAL	0	-0.030	-0.013	40.796	0.234	0.234	0.000	0.000	0.000	0.000
92	A	148	TYR	0	-0.010	-0.014	43.270	0.212	0.212	0.000	0.000	0.000	0.000
93	A	149	LYS	1	0.905	0.956	42.195	7.274	7.274	0.000	0.000	0.000	0.000
94	A	150	LEU	0	-0.034	-0.025	44.850	0.161	0.161	0.000	0.000	0.000	0.000
95	A	151	LEU	0	0.010	-0.002	46.595	0.179	0.179	0.000	0.000	0.000	0.000
96	A	152	VAL	0	-0.004	0.003	48.618	0.168	0.168	0.000	0.000	0.000	0.000
97	A	153	GLN	0	-0.042	-0.036	49.064	0.084	0.084	0.000	0.000	0.000	0.000
98	A	154	LEU	0	-0.022	-0.013	50.788	0.126	0.126	0.000	0.000	0.000	0.000
99	A	155	LYS	1	0.819	0.902	52.660	5.439	5.439	0.000	0.000	0.000	0.000
100	A	156	VAL	0	-0.003	0.000	53.389	0.135	0.135	0.000	0.000	0.000	0.000
101	A	157	VAL	0	-0.019	-0.008	54.378	0.117	0.117	0.000	0.000	0.000	0.000
102	A	158	GLU	-1	-0.810	-0.881	56.726	-5.204	-5.204	0.000	0.000	0.000	0.000
103	A	159	ASP	-1	-0.818	-0.909	58.824	-5.129	-5.129	0.000	0.000	0.000	0.000
104	A	160	GLY	0	-0.024	-0.003	59.731	0.095	0.095	0.000	0.000	0.000	0.000
105	A	161	ILE	0	0.004	-0.010	59.005	0.102	0.102	0.000	0.000	0.000	0.000
106	A	162	LEU	0	-0.007	-0.001	62.613	0.105	0.105	0.000	0.000	0.000	0.000
107	A	163	LYS	1	0.884	0.935	61.848	5.134	5.134	0.000	0.000	0.000	0.000
108	A	164	LEU	0	-0.029	-0.018	64.385	0.074	0.074	0.000	0.000	0.000	0.000
109	A	165	ARG	1	0.811	0.895	66.689	4.576	4.576	0.000	0.000	0.000	0.000
110	A	166	ASN	0	0.004	-0.003	68.800	0.113	0.113	0.000	0.000	0.000	0.000
111	A	167	ALA	0	0.008	0.024	69.816	0.047	0.047	0.000	0.000	0.000	0.000
112	A	168	GLY	0	0.031	0.013	71.572	0.037	0.037	0.000	0.000	0.000	0.000
113	A	169	ASN	0	-0.024	-0.026	74.464	0.054	0.054	0.000	0.000	0.000	0.000
114	A	170	GLU	-1	-0.773	-0.900	73.865	-4.225	-4.225	0.000	0.000	0.000	0.000
115	A	171	GLN	0	0.010	0.022	72.754	-0.082	-0.082	0.000	0.000	0.000	0.000
116	A	172	ASP	-1	-0.860	-0.929	70.748	-4.503	-4.503	0.000	0.000	0.000	0.000
117	A	173	LEU	0	-0.055	-0.011	69.281	-0.090	-0.090	0.000	0.000	0.000	0.000
118	A	174	GLY	0	0.025	0.012	68.207	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	175	ILE	0	-0.027	-0.013	66.285	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	176	GLN	0	0.018	-0.004	64.909	-0.163	-0.163	0.000	0.000	0.000	0.000
121	A	177	TYR	0	-0.019	-0.002	62.741	-0.128	-0.128	0.000	0.000	0.000	0.000
122	A	178	LYS	1	0.917	0.947	62.397	4.777	4.777	0.000	0.000	0.000	0.000
123	A	179	ALA	0	0.002	0.010	60.558	-0.097	-0.097	0.000	0.000	0.000	0.000
124	A	180	LEU	0	-0.015	0.009	58.628	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	181	LYS	1	0.827	0.892	56.472	5.465	5.465	0.000	0.000	0.000	0.000
126	A	182	PRO	0	0.047	0.013	55.099	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	183	GLU	-1	-0.759	-0.844	53.569	-6.053	-6.053	0.000	0.000	0.000	0.000
128	A	184	VAL	0	0.030	0.008	53.287	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	185	ASP	-1	-0.821	-0.884	52.449	-5.832	-5.832	0.000	0.000	0.000	0.000
130	A	186	LYS	1	0.787	0.877	48.607	5.946	5.946	0.000	0.000	0.000	0.000
131	A	187	LEU	0	0.031	0.017	48.489	-0.149	-0.149	0.000	0.000	0.000	0.000
132	A	188	ASN	0	-0.002	0.012	48.921	-0.158	-0.158	0.000	0.000	0.000	0.000
133	A	189	ILE	0	-0.003	-0.005	44.911	-0.130	-0.130	0.000	0.000	0.000	0.000
134	A	190	MET	0	-0.055	-0.015	44.357	-0.158	-0.158	0.000	0.000	0.000	0.000
135	A	191	ALA	0	0.053	0.018	44.351	-0.124	-0.124	0.000	0.000	0.000	0.000
136	A	192	ALA	0	-0.048	-0.026	45.373	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	193	LYS	1	0.918	0.959	40.546	7.410	7.410	0.000	0.000	0.000	0.000
138	A	194	ARG	1	0.856	0.898	38.592	7.533	7.533	0.000	0.000	0.000	0.000
139	A	195	GLN	0	0.031	0.026	41.788	0.014	0.014	0.000	0.000	0.000	0.000
140	A	196	GLN	0	-0.047	-0.023	37.453	0.030	0.030	0.000	0.000	0.000	0.000
141	A	197	GLU	-1	-0.888	-0.931	36.737	-8.122	-8.122	0.000	0.000	0.000	0.000
142	A	198	LEU	0	-0.046	-0.006	38.457	-0.084	-0.084	0.000	0.000	0.000	0.000
143	A	199	LYS	1	0.996	0.992	33.760	8.671	8.671	0.000	0.000	0.000	0.000
144	A	200	ASP	-1	-0.797	-0.885	39.667	-6.686	-6.686	0.000	0.000	0.000	0.000
145	A	201	VAL	0	0.007	-0.002	43.031	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	202	GLY	0	0.046	0.032	45.284	0.095	0.095	0.000	0.000	0.000	0.000
147	A	203	ASN	0	0.008	-0.006	45.492	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	204	ARG	1	0.861	0.932	41.211	7.289	7.289	0.000	0.000	0.000	0.000
149	A	205	ASP	-1	-0.880	-0.948	45.881	-6.382	-6.382	0.000	0.000	0.000	0.000
150	A	206	GLN	0	-0.042	-0.019	49.193	0.039	0.039	0.000	0.000	0.000	0.000
151	A	207	MET	0	0.004	0.016	46.451	0.154	0.154	0.000	0.000	0.000	0.000
152	A	208	ALA	0	-0.040	-0.009	48.802	0.060	0.060	0.000	0.000	0.000	0.000
153	A	209	ALA	0	0.008	0.002	50.231	0.098	0.098	0.000	0.000	0.000	0.000
154	A	210	ALA	0	-0.023	0.000	52.550	0.111	0.111	0.000	0.000	0.000	0.000
155	A	211	ARG	1	0.887	0.917	47.818	6.500	6.500	0.000	0.000	0.000	0.000
156	A	212	GLY	0	0.011	0.026	52.976	0.056	0.056	0.000	0.000	0.000	0.000
157	A	213	ILE	0	-0.039	-0.028	55.353	0.105	0.105	0.000	0.000	0.000	0.000
158	A	214	LEU	0	0.030	0.012	54.017	0.107	0.107	0.000	0.000	0.000	0.000
159	A	215	GLN	0	-0.046	-0.043	52.707	0.058	0.058	0.000	0.000	0.000	0.000
160	A	216	LYS	1	0.893	0.955	57.519	5.084	5.084	0.000	0.000	0.000	0.000
161	A	217	ASN	0	0.015	-0.007	60.380	0.175	0.175	0.000	0.000	0.000	0.000
162	A	218	VAL	0	0.029	0.032	59.640	0.088	0.088	0.000	0.000	0.000	0.000
163	A	219	PRO	0	0.034	0.012	61.494	0.079	0.079	0.000	0.000	0.000	0.000
164	A	220	ILE	0	-0.003	0.016	64.692	0.092	0.092	0.000	0.000	0.000	0.000
165	A	221	LEU	0	0.019	0.015	64.950	0.083	0.083	0.000	0.000	0.000	0.000
166	A	222	TYR	0	-0.014	0.001	66.658	0.052	0.052	0.000	0.000	0.000	0.000
167	A	223	THR	0	0.002	-0.007	68.349	0.081	0.081	0.000	0.000	0.000	0.000
168	A	224	ALA	0	0.022	0.008	70.548	0.076	0.076	0.000	0.000	0.000	0.000
169	A	225	SER	0	-0.008	-0.029	69.981	0.076	0.076	0.000	0.000	0.000	0.000
170	A	226	GLN	0	0.000	0.014	72.498	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	227	ALA	0	-0.002	0.006	74.337	0.065	0.065	0.000	0.000	0.000	0.000
172	A	228	CYS	0	-0.098	-0.060	75.199	0.062	0.062	0.000	0.000	0.000	0.000
173	A	229	LEU	0	-0.058	-0.012	74.446	0.048	0.048	0.000	0.000	0.000	0.000
174	A	230	GLN	0	-0.023	-0.028	77.247	0.060	0.060	0.000	0.000	0.000	0.000
175	A	231	HIS	0	-0.031	-0.006	80.015	0.091	0.091	0.000	0.000	0.000	0.000
176	A	232	PRO	0	0.049	0.033	81.544	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	233	ASP	-1	-0.833	-0.897	82.609	-3.715	-3.715	0.000	0.000	0.000	0.000
178	A	234	VAL	0	-0.037	-0.016	81.582	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	235	ALA	0	0.005	0.002	81.181	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	236	ALA	0	0.014	0.004	79.526	-0.054	-0.054	0.000	0.000	0.000	0.000
181	A	237	TYR	0	0.059	0.018	76.717	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	238	LYS	1	0.830	0.894	75.370	3.859	3.859	0.000	0.000	0.000	0.000
183	A	239	ALA	0	0.014	0.012	74.715	-0.060	-0.060	0.000	0.000	0.000	0.000
184	A	240	ASN	0	-0.040	-0.018	72.349	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	241	ARG	1	0.961	0.964	70.689	4.255	4.255	0.000	0.000	0.000	0.000
186	A	242	ASP	-1	-0.851	-0.909	69.733	-4.568	-4.568	0.000	0.000	0.000	0.000
187	A	243	LEU	0	-0.022	-0.001	68.354	-0.075	-0.075	0.000	0.000	0.000	0.000
188	A	244	ILE	0	0.005	-0.008	65.821	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	245	TYR	0	0.013	0.000	63.975	-0.064	-0.064	0.000	0.000	0.000	0.000
190	A	246	LYS	1	0.976	0.987	64.442	4.507	4.507	0.000	0.000	0.000	0.000
191	A	247	GLN	0	-0.019	-0.023	62.561	-0.093	-0.093	0.000	0.000	0.000	0.000
192	A	248	LEU	0	-0.003	0.005	60.233	-0.107	-0.107	0.000	0.000	0.000	0.000
193	A	249	GLN	0	0.012	-0.002	59.731	-0.082	-0.082	0.000	0.000	0.000	0.000
194	A	250	GLN	0	-0.023	0.005	59.480	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	251	ALA	0	-0.010	0.009	56.775	-0.091	-0.091	0.000	0.000	0.000	0.000
196	A	252	VAL	0	0.024	0.007	55.287	-0.127	-0.127	0.000	0.000	0.000	0.000
197	A	253	THR	0	-0.003	-0.028	54.655	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	254	GLY	0	0.012	0.019	54.223	-0.085	-0.085	0.000	0.000	0.000	0.000
199	A	255	ILE	0	0.013	-0.015	49.738	-0.123	-0.123	0.000	0.000	0.000	0.000
200	A	256	SER	0	-0.004	-0.002	49.796	-0.177	-0.177	0.000	0.000	0.000	0.000
201	A	257	ASN	0	-0.039	-0.027	49.814	-0.127	-0.127	0.000	0.000	0.000	0.000
202	A	258	ALA	0	0.005	0.008	48.153	-0.102	-0.102	0.000	0.000	0.000	0.000
203	A	259	ALA	0	-0.016	-0.022	45.597	-0.157	-0.157	0.000	0.000	0.000	0.000
204	A	260	GLN	0	-0.058	-0.034	44.327	-0.207	-0.207	0.000	0.000	0.000	0.000
205	A	261	ALA	0	-0.053	-0.027	42.535	-0.194	-0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:57:LYS)