FMO DATABASE

FMODB ID: 63J6Z

Calculation Name: 3GKU-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GKU

Chain ID: A

ChEMBL ID:

UniProt ID: D0VX24

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	210
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2086599.847851
FMO2-HF: Nuclear repulsion	2003046.998291
FMO2-HF: Total energy	-83552.84956
FMO2-MP2: Total energy	-83796.411489

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:0:ACE )

Summations of interaction energy for fragment #1(A:0:ACE )

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.
0.865	1.826	-0.006	-0.418	-0.537	0

Interaction energy analysis for fragmet #1(A:0:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.009

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].
3	A	2	ASP	-1	-0.853	-0.922	3.813	0.303	1.264	-0.006	-0.418	-0.537
4	A	3	MET	0	-0.066	-0.056	7.177	-0.150	-0.150	0.000	0.000	0.000
5	A	4	VAL	0	0.061	0.059	9.832	0.138	0.138	0.000	0.000	0.000
6	A	5	THR	0	-0.042	-0.023	13.226	0.003	0.003	0.000	0.000	0.000
7	A	6	VAL	0	0.015	0.017	15.669	0.023	0.023	0.000	0.000	0.000
8	A	7	THR	0	-0.014	-0.011	19.157	0.010	0.010	0.000	0.000	0.000
9	A	8	ALA	0	-0.031	-0.038	22.488	0.000	0.000	0.000	0.000	0.000
10	A	9	LYS	1	0.987	1.009	25.971	0.053	0.053	0.000	0.000	0.000
11	A	10	THR	0	0.051	0.037	28.197	0.001	0.001	0.000	0.000	0.000
12	A	11	VAL	0	0.046	0.006	22.934	-0.005	-0.005	0.000	0.000	0.000
13	A	12	GLU	-1	-0.922	-0.965	24.458	-0.098	-0.098	0.000	0.000	0.000
14	A	13	GLU	-1	-0.854	-0.943	26.162	-0.082	-0.082	0.000	0.000	0.000
15	A	14	ALA	0	-0.027	-0.002	21.964	-0.007	-0.007	0.000	0.000	0.000
16	A	15	VAL	0	0.046	0.019	21.210	-0.015	-0.015	0.000	0.000	0.000
17	A	16	THR	0	0.010	0.009	21.829	-0.012	-0.012	0.000	0.000	0.000
18	A	17	LYS	1	0.894	0.941	22.709	0.092	0.092	0.000	0.000	0.000
19	A	18	ALA	0	0.021	0.012	17.979	-0.004	-0.004	0.000	0.000	0.000
20	A	19	LEU	0	-0.007	-0.010	18.910	-0.021	-0.021	0.000	0.000	0.000
21	A	20	ILE	0	-0.034	-0.006	20.712	-0.004	-0.004	0.000	0.000	0.000
22	A	21	GLU	-1	-0.951	-0.987	17.268	-0.172	-0.172	0.000	0.000	0.000
23	A	22	LEU	0	-0.066	-0.033	13.361	-0.015	-0.015	0.000	0.000	0.000
24	A	23	GLN	0	-0.080	-0.029	16.845	-0.028	-0.028	0.000	0.000	0.000
25	A	24	THR	0	-0.021	0.000	16.966	-0.009	-0.009	0.000	0.000	0.000
26	A	25	THR	0	-0.021	-0.032	19.100	0.025	0.025	0.000	0.000	0.000
27	A	26	SER	0	0.057	0.017	20.615	-0.018	-0.018	0.000	0.000	0.000
28	A	27	ASP	-1	-0.878	-0.922	21.498	-0.216	-0.216	0.000	0.000	0.000
29	A	28	LYS	1	0.857	0.932	17.579	0.230	0.230	0.000	0.000	0.000
30	A	29	LEU	0	0.026	0.031	16.195	-0.051	-0.051	0.000	0.000	0.000
31	A	30	THR	0	-0.052	-0.018	13.213	0.002	0.002	0.000	0.000	0.000
32	A	31	TYR	0	-0.015	-0.027	14.933	-0.014	-0.014	0.000	0.000	0.000
33	A	32	GLU	-1	-0.874	-0.925	13.156	-0.248	-0.248	0.000	0.000	0.000
34	A	33	ILE	0	-0.035	-0.036	16.623	0.008	0.008	0.000	0.000	0.000
35	A	34	VAL	0	-0.051	-0.016	16.986	0.007	0.007	0.000	0.000	0.000
36	A	35	GLU	-1	-0.880	-0.959	19.566	-0.041	-0.041	0.000	0.000	0.000
37	A	36	LYS	1	0.939	0.982	23.273	0.081	0.081	0.000	0.000	0.000
38	A	37	GLY	0	0.055	0.018	26.054	0.005	0.005	0.000	0.000	0.000
39	A	38	SER	0	-0.006	-0.015	28.471	0.002	0.002	0.000	0.000	0.000
40	A	39	ALA	0	-0.001	-0.003	32.193	0.001	0.001	0.000	0.000	0.000
41	A	40	GLY	0	0.023	0.013	35.357	0.000	0.000	0.000	0.000	0.000
42	A	41	PHE	0	-0.013	-0.009	38.729	0.002	0.002	0.000	0.000	0.000
43	A	42	LEU	0	0.060	0.027	41.723	0.000	0.000	0.000	0.000	0.000
44	A	43	GLY	0	0.000	0.015	42.074	0.000	0.000	0.000	0.000	0.000
45	A	44	ILE	0	-0.040	-0.033	37.338	-0.001	-0.001	0.000	0.000	0.000
46	A	45	GLY	0	0.040	0.025	36.508	-0.001	-0.001	0.000	0.000	0.000
47	A	46	SER	0	-0.080	-0.028	33.407	-0.003	-0.003	0.000	0.000	0.000
48	A	47	LYS	1	0.926	0.933	29.052	0.029	0.029	0.000	0.000	0.000
49	A	48	PRO	0	-0.018	0.046	25.537	-0.003	-0.003	0.000	0.000	0.000
50	A	49	ALA	0	0.046	0.019	24.872	0.002	0.002	0.000	0.000	0.000
51	A	50	ILE	0	-0.064	-0.034	19.017	-0.001	-0.001	0.000	0.000	0.000
52	A	51	ILE	0	-0.033	-0.012	18.139	0.001	0.001	0.000	0.000	0.000
53	A	52	ARG	1	0.949	0.982	12.213	0.158	0.158	0.000	0.000	0.000
54	A	53	ALA	0	0.034	-0.002	14.026	-0.003	-0.003	0.000	0.000	0.000
55	A	54	LYS	1	0.936	0.985	8.532	1.058	1.058	0.000	0.000	0.000
56	A	55	ARG	1	1.018	0.999	11.626	0.549	0.549	0.000	0.000	0.000
57	A	56	LYS	1	0.886	0.938	11.777	0.230	0.230	0.000	0.000	0.000
58	A	57	GLU	-1	-0.946	-0.987	8.687	-0.968	-0.968	0.000	0.000	0.000
59	A	58	THR	0	-0.065	-0.017	11.809	0.156	0.156	0.000	0.000	0.000
60	A	59	LEU	0	-0.008	-0.016	12.848	-0.042	-0.042	0.000	0.000	0.000
61	A	60	GLN	0	0.078	0.018	14.225	-0.008	-0.008	0.000	0.000	0.000
62	A	61	ASP	-1	-0.799	-0.902	9.398	-0.719	-0.719	0.000	0.000	0.000
63	A	62	LYS	1	0.927	0.967	9.665	0.427	0.427	0.000	0.000	0.000
64	A	63	ALA	0	-0.055	-0.019	11.390	0.057	0.057	0.000	0.000	0.000
65	A	64	ILE	0	0.011	-0.005	9.378	0.054	0.054	0.000	0.000	0.000
66	A	65	GLU	-1	-0.847	-0.905	5.492	-0.620	-0.620	0.000	0.000	0.000
67	A	66	PHE	0	-0.062	-0.034	8.270	0.157	0.157	0.000	0.000	0.000
68	A	67	LEU	0	-0.006	-0.026	11.341	0.068	0.068	0.000	0.000	0.000
69	A	68	GLU	-1	-0.915	-0.946	7.742	0.089	0.089	0.000	0.000	0.000
70	A	69	GLN	0	0.026	0.014	9.130	0.136	0.136	0.000	0.000	0.000
71	A	70	VAL	0	-0.048	-0.028	10.278	0.038	0.038	0.000	0.000	0.000
72	A	71	PHE	0	0.001	-0.044	13.645	0.008	0.008	0.000	0.000	0.000
73	A	72	ASP	-1	-0.913	-0.923	11.119	0.415	0.415	0.000	0.000	0.000
74	A	73	ALA	0	0.006	0.001	13.138	0.006	0.006	0.000	0.000	0.000
75	A	74	MET	0	-0.172	-0.092	15.156	-0.022	-0.022	0.000	0.000	0.000
76	A	75	ASN	0	-0.055	-0.014	16.434	0.007	0.007	0.000	0.000	0.000
77	A	76	MET	0	-0.096	-0.046	16.573	-0.021	-0.021	0.000	0.000	0.000
78	A	77	ALA	0	0.049	0.040	15.353	0.015	0.015	0.000	0.000	0.000
79	A	78	VAL	0	-0.090	-0.065	14.776	-0.028	-0.028	0.000	0.000	0.000
80	A	79	ASP	-1	-0.857	-0.918	14.384	0.056	0.056	0.000	0.000	0.000
81	A	80	ILE	0	-0.037	-0.024	12.125	-0.021	-0.021	0.000	0.000	0.000
82	A	81	SER	0	-0.021	-0.003	14.794	-0.011	-0.011	0.000	0.000	0.000
83	A	82	VAL	0	-0.010	-0.044	15.243	0.006	0.006	0.000	0.000	0.000
84	A	83	GLU	-1	-0.945	-0.940	17.911	-0.104	-0.104	0.000	0.000	0.000
85	A	84	TYR	0	-0.028	-0.024	19.246	0.006	0.006	0.000	0.000	0.000
86	A	85	ASN	0	0.004	0.014	21.199	-0.005	-0.005	0.000	0.000	0.000
87	A	86	GLU	-1	-0.856	-0.958	22.350	-0.179	-0.179	0.000	0.000	0.000
88	A	87	THR	0	-0.043	-0.025	24.600	0.003	0.003	0.000	0.000	0.000
89	A	88	GLU	-1	-0.897	-0.952	27.915	-0.078	-0.078	0.000	0.000	0.000
90	A	89	LYS	1	0.782	0.929	25.220	0.131	0.131	0.000	0.000	0.000
91	A	90	GLU	-1	-0.947	-0.993	24.523	-0.080	-0.080	0.000	0.000	0.000
92	A	91	MET	0	-0.047	-0.012	16.731	-0.007	-0.007	0.000	0.000	0.000
93	A	92	ASN	0	-0.018	-0.028	21.413	0.020	0.020	0.000	0.000	0.000
94	A	93	VAL	0	-0.023	-0.011	16.577	-0.005	-0.005	0.000	0.000	0.000
95	A	94	ASN	0	0.019	-0.012	19.480	0.021	0.021	0.000	0.000	0.000
96	A	95	LEU	0	-0.006	0.008	17.305	-0.004	-0.004	0.000	0.000	0.000
97	A	96	LYS	1	0.953	0.970	19.369	0.017	0.017	0.000	0.000	0.000
98	A	97	GLY	0	0.069	0.016	19.207	0.005	0.005	0.000	0.000	0.000
99	A	98	ASP	-1	-0.911	-0.961	20.769	0.058	0.058	0.000	0.000	0.000
100	A	99	ASP	-1	-0.797	-0.903	19.944	0.098	0.098	0.000	0.000	0.000
101	A	100	MET	0	-0.092	-0.033	19.656	-0.011	-0.011	0.000	0.000	0.000
102	A	101	GLY	0	-0.046	-0.020	22.650	-0.010	-0.010	0.000	0.000	0.000
103	A	102	ILE	0	-0.006	0.009	23.865	-0.007	-0.007	0.000	0.000	0.000
104	A	103	LEU	0	0.020	0.008	23.064	-0.007	-0.007	0.000	0.000	0.000
105	A	104	ILE	0	0.030	0.003	27.316	-0.007	-0.007	0.000	0.000	0.000
106	A	105	GLY	0	-0.023	-0.010	30.352	-0.005	-0.005	0.000	0.000	0.000
107	A	106	LYS	1	0.911	0.938	28.063	-0.027	-0.027	0.000	0.000	0.000
108	A	107	ARG	1	1.033	1.035	25.924	-0.012	-0.012	0.000	0.000	0.000
109	A	108	GLY	0	-0.014	0.017	26.663	-0.005	-0.005	0.000	0.000	0.000
110	A	109	GLN	0	0.062	0.004	27.480	-0.001	-0.001	0.000	0.000	0.000
111	A	110	THR	0	-0.042	0.009	23.706	-0.004	-0.004	0.000	0.000	0.000
112	A	111	LEU	0	0.091	0.042	22.713	-0.005	-0.005	0.000	0.000	0.000
113	A	112	ASP	-1	-0.921	-0.965	23.633	-0.037	-0.037	0.000	0.000	0.000
114	A	113	SER	0	-0.077	-0.043	23.601	-0.006	-0.006	0.000	0.000	0.000
115	A	114	LEU	0	0.059	0.033	17.785	-0.008	-0.008	0.000	0.000	0.000
116	A	115	GLN	0	0.043	0.034	19.947	-0.018	-0.018	0.000	0.000	0.000
117	A	116	TYR	0	-0.069	-0.034	21.661	-0.014	-0.014	0.000	0.000	0.000
118	A	117	LEU	0	0.005	-0.006	18.856	-0.009	-0.009	0.000	0.000	0.000
119	A	118	VAL	0	0.086	0.034	15.753	-0.016	-0.016	0.000	0.000	0.000
120	A	119	SER	0	0.021	0.002	17.939	-0.027	-0.027	0.000	0.000	0.000
121	A	120	LEU	0	-0.059	-0.014	20.373	-0.010	-0.010	0.000	0.000	0.000
122	A	121	VAL	0	-0.014	-0.007	14.117	-0.011	-0.011	0.000	0.000	0.000
123	A	122	VAL	0	0.029	-0.006	16.240	-0.021	-0.021	0.000	0.000	0.000
124	A	123	ASN	0	-0.035	-0.035	17.623	-0.011	-0.011	0.000	0.000	0.000
125	A	124	LYS	1	0.923	1.001	15.910	0.196	0.196	0.000	0.000	0.000
126	A	125	SER	0	-0.119	-0.059	16.023	-0.024	-0.024	0.000	0.000	0.000
127	A	126	SER	0	-0.007	-0.019	18.333	-0.026	-0.026	0.000	0.000	0.000
128	A	127	SER	0	-0.025	-0.004	21.262	0.010	0.010	0.000	0.000	0.000
129	A	128	ASP	-1	-0.841	-0.891	24.447	-0.116	-0.116	0.000	0.000	0.000
130	A	129	TYR	0	-0.011	-0.016	24.557	-0.006	-0.006	0.000	0.000	0.000
131	A	130	ILE	0	-0.003	0.000	21.169	0.001	0.001	0.000	0.000	0.000
132	A	131	ARG	1	0.931	0.971	24.223	0.081	0.081	0.000	0.000	0.000
133	A	132	VAL	0	0.012	0.027	19.425	-0.005	-0.005	0.000	0.000	0.000
134	A	133	LYS	1	0.849	0.930	22.584	0.083	0.083	0.000	0.000	0.000
135	A	134	LEU	0	0.024	0.016	18.818	-0.009	-0.009	0.000	0.000	0.000
136	A	135	ASP	-1	-0.862	-0.947	22.224	-0.023	-0.023	0.000	0.000	0.000
137	A	136	THR	0	0.046	0.025	22.357	0.000	0.000	0.000	0.000	0.000
138	A	137	GLU	-1	-0.821	-0.889	24.221	-0.015	-0.015	0.000	0.000	0.000
139	A	138	ASN	0	0.054	0.018	26.488	0.002	0.002	0.000	0.000	0.000
140	A	139	TYR	0	-0.023	-0.015	27.759	0.005	0.005	0.000	0.000	0.000
141	A	140	ARG	1	0.819	0.908	25.569	0.040	0.040	0.000	0.000	0.000
142	A	141	GLU	-1	-0.880	-0.922	30.608	-0.024	-0.024	0.000	0.000	0.000
143	A	142	ARG	1	0.849	0.918	28.739	0.011	0.011	0.000	0.000	0.000
144	A	143	ARG	1	0.839	0.899	32.339	0.005	0.005	0.000	0.000	0.000
145	A	144	LYS	1	0.925	0.951	34.417	0.023	0.023	0.000	0.000	0.000
146	A	145	GLU	-1	-0.860	-0.920	36.718	-0.010	-0.010	0.000	0.000	0.000
147	A	146	THR	0	-0.051	-0.015	36.750	0.002	0.002	0.000	0.000	0.000
148	A	147	LEU	0	0.005	-0.003	36.174	0.002	0.002	0.000	0.000	0.000
149	A	148	GLU	-1	-0.835	-0.930	40.073	-0.015	-0.015	0.000	0.000	0.000
150	A	149	THR	0	-0.092	-0.051	42.236	0.001	0.001	0.000	0.000	0.000
151	A	150	LEU	0	-0.011	0.003	41.563	0.001	0.001	0.000	0.000	0.000
152	A	151	ALA	0	0.015	0.011	44.087	0.001	0.001	0.000	0.000	0.000
153	A	152	LYS	1	0.959	0.975	45.278	0.009	0.009	0.000	0.000	0.000
154	A	153	ASN	0	-0.022	-0.006	46.135	0.000	0.000	0.000	0.000	0.000
155	A	154	ILE	0	-0.028	-0.037	46.901	0.001	0.001	0.000	0.000	0.000
156	A	155	ALA	0	0.052	0.032	49.580	0.000	0.000	0.000	0.000	0.000
157	A	156	TYR	0	-0.033	-0.010	51.863	0.000	0.000	0.000	0.000	0.000
158	A	157	LYS	1	1.045	1.013	49.166	-0.004	-0.004	0.000	0.000	0.000
159	A	158	VAL	0	-0.018	0.045	52.448	0.000	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.894	0.945	54.932	0.004	0.004	0.000	0.000	0.000
161	A	160	ARG	1	0.915	0.953	57.001	-0.001	-0.001	0.000	0.000	0.000
162	A	161	THR	0	-0.037	-0.040	56.370	0.000	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.906	0.956	58.848	0.001	0.001	0.000	0.000	0.000
164	A	163	ARG	1	0.973	1.002	53.952	-0.004	-0.004	0.000	0.000	0.000
165	A	164	SER	0	-0.018	-0.024	53.295	0.000	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.031	-0.019	48.430	0.001	0.001	0.000	0.000	0.000
167	A	166	SER	0	-0.001	0.006	46.927	-0.001	-0.001	0.000	0.000	0.000
168	A	167	LEU	0	-0.043	-0.015	42.749	0.001	0.001	0.000	0.000	0.000
169	A	168	GLU	-1	-0.851	-0.928	38.822	0.006	0.006	0.000	0.000	0.000
170	A	169	PRO	0	-0.053	-0.035	37.987	-0.002	-0.002	0.000	0.000	0.000
171	A	170	MET	0	0.003	0.011	36.360	0.000	0.000	0.000	0.000	0.000
172	A	171	ASN	0	0.088	0.066	32.397	-0.003	-0.003	0.000	0.000	0.000
173	A	172	PRO	0	0.044	-0.003	34.167	0.000	0.000	0.000	0.000	0.000
174	A	173	TYR	0	0.020	0.009	31.482	-0.001	-0.001	0.000	0.000	0.000
175	A	174	GLU	-1	-0.822	-0.903	34.027	-0.005	-0.005	0.000	0.000	0.000
176	A	175	ARG	1	0.879	0.943	36.701	0.006	0.006	0.000	0.000	0.000
177	A	176	ARG	1	0.937	0.977	38.804	0.022	0.022	0.000	0.000	0.000
178	A	177	ILE	0	0.005	0.005	36.110	0.000	0.000	0.000	0.000	0.000
179	A	178	ILE	0	0.042	0.019	40.347	0.000	0.000	0.000	0.000	0.000
180	A	179	HIS	0	-0.056	-0.033	43.055	0.000	0.000	0.000	0.000	0.000
181	A	180	ALA	0	-0.014	-0.003	43.227	0.000	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.026	0.006	44.068	0.000	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.035	-0.029	45.804	0.001	0.001	0.000	0.000	0.000
184	A	183	GLN	0	-0.037	-0.004	46.896	0.000	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.027	-0.022	49.869	0.000	0.000	0.000	0.000	0.000
186	A	185	ASP	-1	-0.814	-0.897	52.641	-0.005	-0.005	0.000	0.000	0.000
187	A	186	LYS	1	0.920	0.948	54.362	0.009	0.009	0.000	0.000	0.000
188	A	187	TYR	0	-0.016	-0.021	56.927	0.000	0.000	0.000	0.000	0.000
189	A	188	VAL	0	-0.048	-0.012	52.360	0.001	0.001	0.000	0.000	0.000
190	A	189	VAL	0	0.000	0.002	52.931	-0.001	-0.001	0.000	0.000	0.000
191	A	190	THR	0	-0.001	0.000	47.775	0.001	0.001	0.000	0.000	0.000
192	A	191	ARG	1	0.963	0.957	48.370	0.001	0.001	0.000	0.000	0.000
193	A	192	SER	0	-0.054	-0.017	43.822	0.001	0.001	0.000	0.000	0.000
194	A	193	ASP	-1	-0.859	-0.913	45.325	-0.001	-0.001	0.000	0.000	0.000
195	A	194	GLY	0	0.046	0.020	43.895	0.000	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.875	-0.929	41.439	-0.002	-0.002	0.000	0.000	0.000
197	A	196	GLU	-1	-0.852	-0.921	35.826	-0.003	-0.003	0.000	0.000	0.000
198	A	197	PRO	0	0.008	-0.009	34.577	0.001	0.001	0.000	0.000	0.000
199	A	198	PHE	0	-0.020	-0.034	36.647	0.001	0.001	0.000	0.000	0.000
200	A	199	ARG	1	0.878	0.953	39.292	0.004	0.004	0.000	0.000	0.000
201	A	200	HIS	0	0.010	-0.001	40.085	-0.001	-0.001	0.000	0.000	0.000
202	A	201	VAL	0	0.019	0.005	42.632	-0.001	-0.001	0.000	0.000	0.000
203	A	202	ILE	0	-0.078	-0.035	44.916	0.001	0.001	0.000	0.000	0.000
204	A	203	ILE	0	0.021	0.005	47.134	-0.001	-0.001	0.000	0.000	0.000
205	A	204	SER	0	0.008	-0.003	50.589	0.001	0.001	0.000	0.000	0.000
206	A	205	LEU	0	-0.023	-0.005	54.394	-0.001	-0.001	0.000	0.000	0.000
207	A	206	LYS	1	0.943	0.983	56.583	0.007	0.007	0.000	0.000	0.000
208	A	207	ARG	1	0.946	0.956	58.602	0.003	0.003	0.000	0.000	0.000
209	A	208	GLU	-1	-0.943	-0.970	61.847	-0.006	-0.006	0.000	0.000	0.000
210	A	209	NME	0	0.002	0.018	64.872	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE )