FMO DATABASE

FMODB ID: 2K16R

Calculation Name: 2JEU-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2JEU

Chain ID: A

ChEMBL ID:

UniProt ID: P03122

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	199
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2084687.382115
FMO2-HF: Nuclear repulsion	2004367.744308
FMO2-HF: Total energy	-80319.637807
FMO2-MP2: Total energy	-80549.954744

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
-1.763	-0.721	-0.004	-0.484	-0.553	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.004

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	4	ALA	0	-0.045	-0.025	3.855	0.758	1.633	-0.005	-0.426	-0.445
4	A	5	CYS	0	0.026	0.000	4.383	-0.010	0.092	0.000	-0.010	-0.091
5	A	6	GLU	-1	-0.827	-0.904	4.320	-3.262	-3.197	0.001	-0.048	-0.017
6	A	7	ARG	1	0.967	0.972	6.808	0.950	0.950	0.000	0.000	0.000
7	A	8	LEU	0	-0.041	-0.006	8.584	0.120	0.120	0.000	0.000	0.000
8	A	9	HIS	0	0.064	0.027	9.615	0.056	0.056	0.000	0.000	0.000
9	A	10	VAL	0	0.030	0.026	10.998	0.027	0.027	0.000	0.000	0.000
10	A	11	ALA	0	-0.050	-0.008	12.917	0.047	0.047	0.000	0.000	0.000
11	A	12	GLN	0	-0.052	-0.063	13.881	0.028	0.028	0.000	0.000	0.000
12	A	13	GLU	-1	-0.871	-0.934	15.339	-0.097	-0.097	0.000	0.000	0.000
13	A	14	THR	0	-0.051	-0.040	16.730	0.010	0.010	0.000	0.000	0.000
14	A	15	GLN	0	-0.100	-0.073	17.840	0.030	0.030	0.000	0.000	0.000
15	A	16	MET	0	-0.003	-0.001	20.212	0.011	0.011	0.000	0.000	0.000
16	A	17	GLN	0	0.032	0.029	19.566	-0.007	-0.007	0.000	0.000	0.000
17	A	18	LEU	0	-0.039	-0.030	22.672	0.007	0.007	0.000	0.000	0.000
18	A	19	ILE	0	-0.057	-0.034	23.838	0.007	0.007	0.000	0.000	0.000
19	A	20	GLU	-1	-0.926	-0.964	25.018	-0.050	-0.050	0.000	0.000	0.000
20	A	21	LYS	1	0.821	0.932	27.514	0.092	0.092	0.000	0.000	0.000
21	A	22	SER	0	-0.022	-0.016	29.261	0.005	0.005	0.000	0.000	0.000
22	A	23	SER	0	-0.088	-0.058	29.863	0.003	0.003	0.000	0.000	0.000
23	A	24	ASP	-1	-0.796	-0.899	31.802	-0.047	-0.047	0.000	0.000	0.000
24	A	25	LYS	1	0.913	0.957	31.161	0.083	0.083	0.000	0.000	0.000
25	A	26	LEU	0	0.091	0.040	31.021	-0.004	-0.004	0.000	0.000	0.000
26	A	27	GLN	0	-0.020	-0.020	28.324	-0.007	-0.007	0.000	0.000	0.000
27	A	28	ASP	-1	-0.778	-0.875	26.366	-0.108	-0.108	0.000	0.000	0.000
28	A	29	HIS	0	-0.008	-0.008	25.933	-0.009	-0.009	0.000	0.000	0.000
29	A	30	ILE	0	0.008	0.012	25.090	0.000	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.016	0.012	20.346	-0.008	-0.008	0.000	0.000	0.000
31	A	32	TYR	0	0.041	0.015	21.569	-0.012	-0.012	0.000	0.000	0.000
32	A	33	TRP	0	0.007	0.004	21.909	-0.003	-0.003	0.000	0.000	0.000
33	A	34	THR	0	-0.026	-0.025	18.935	0.000	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.014	0.012	17.631	-0.015	-0.015	0.000	0.000	0.000
35	A	36	VAL	0	0.064	0.039	17.471	-0.002	-0.002	0.000	0.000	0.000
36	A	37	ARG	1	0.926	0.960	19.052	0.125	0.125	0.000	0.000	0.000
37	A	38	THR	0	-0.070	-0.028	13.406	-0.004	-0.004	0.000	0.000	0.000
38	A	39	GLU	-1	-0.804	-0.877	14.184	-0.047	-0.047	0.000	0.000	0.000
39	A	40	ASN	0	-0.051	-0.044	14.869	0.045	0.045	0.000	0.000	0.000
40	A	41	THR	0	-0.013	-0.019	15.077	0.030	0.030	0.000	0.000	0.000
41	A	42	LEU	0	-0.058	-0.029	9.667	0.017	0.017	0.000	0.000	0.000
42	A	43	LEU	0	0.031	0.018	12.522	0.073	0.073	0.000	0.000	0.000
43	A	44	TYR	0	-0.017	-0.011	14.352	0.041	0.041	0.000	0.000	0.000
44	A	45	ALA	0	-0.020	-0.025	12.409	0.022	0.022	0.000	0.000	0.000
45	A	46	ALA	0	-0.008	-0.001	11.453	0.041	0.041	0.000	0.000	0.000
46	A	47	ARG	1	0.944	0.981	12.615	-0.102	-0.102	0.000	0.000	0.000
47	A	48	LYS	1	0.884	0.958	16.109	-0.065	-0.065	0.000	0.000	0.000
48	A	49	LYS	1	0.936	0.973	9.979	-0.209	-0.209	0.000	0.000	0.000
49	A	50	GLY	0	-0.005	0.005	14.622	0.029	0.029	0.000	0.000	0.000
50	A	51	VAL	0	-0.014	0.005	10.768	0.018	0.018	0.000	0.000	0.000
51	A	52	THR	0	-0.033	-0.035	14.059	-0.038	-0.038	0.000	0.000	0.000
52	A	53	VAL	0	0.004	0.008	13.696	-0.044	-0.044	0.000	0.000	0.000
53	A	54	LEU	0	0.029	0.023	7.771	0.090	0.090	0.000	0.000	0.000
54	A	55	GLY	0	0.051	0.031	9.400	-0.084	-0.084	0.000	0.000	0.000
55	A	56	HIS	0	-0.007	-0.015	10.584	0.014	0.014	0.000	0.000	0.000
56	A	57	CYS	0	-0.028	-0.015	13.699	-0.035	-0.035	0.000	0.000	0.000
57	A	58	ARG	1	0.976	0.981	14.810	-0.098	-0.098	0.000	0.000	0.000
58	A	59	VAL	0	-0.006	0.008	13.714	-0.018	-0.018	0.000	0.000	0.000
59	A	60	PRO	0	0.008	0.004	16.703	-0.002	-0.002	0.000	0.000	0.000
60	A	61	HIS	0	0.099	0.024	19.327	0.006	0.006	0.000	0.000	0.000
61	A	62	SER	0	0.039	0.012	19.980	-0.006	-0.006	0.000	0.000	0.000
62	A	63	VAL	0	0.024	0.009	20.943	-0.011	-0.011	0.000	0.000	0.000
63	A	64	VAL	0	0.015	0.016	22.887	-0.008	-0.008	0.000	0.000	0.000
64	A	65	CYS	0	-0.066	-0.021	18.641	-0.006	-0.006	0.000	0.000	0.000
65	A	66	GLN	0	0.009	-0.009	20.686	-0.009	-0.009	0.000	0.000	0.000
66	A	67	GLU	-1	-0.880	-0.946	22.388	-0.018	-0.018	0.000	0.000	0.000
67	A	68	ARG	1	0.987	1.007	21.671	-0.010	-0.010	0.000	0.000	0.000
68	A	69	ALA	0	0.000	0.008	20.206	-0.011	-0.011	0.000	0.000	0.000
69	A	70	LYS	1	0.936	0.959	21.990	0.005	0.005	0.000	0.000	0.000
70	A	71	GLN	0	0.004	0.010	25.337	-0.006	-0.006	0.000	0.000	0.000
71	A	72	ALA	0	0.023	0.007	22.655	-0.004	-0.004	0.000	0.000	0.000
72	A	73	ILE	0	-0.079	-0.042	22.089	-0.009	-0.009	0.000	0.000	0.000
73	A	74	GLU	-1	-0.854	-0.924	25.007	-0.039	-0.039	0.000	0.000	0.000
74	A	75	MET	0	-0.002	0.011	27.134	0.000	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.033	0.032	22.672	0.002	0.002	0.000	0.000	0.000
76	A	77	LEU	0	-0.050	-0.040	25.306	-0.003	-0.003	0.000	0.000	0.000
77	A	78	SER	0	0.020	0.020	28.606	0.002	0.002	0.000	0.000	0.000
78	A	79	LEU	0	0.038	0.020	28.836	0.001	0.001	0.000	0.000	0.000
79	A	80	GLN	0	-0.021	-0.014	25.461	-0.013	-0.013	0.000	0.000	0.000
80	A	81	GLU	-1	-0.917	-0.961	30.238	-0.054	-0.054	0.000	0.000	0.000
81	A	82	LEU	0	0.021	0.018	33.534	0.002	0.002	0.000	0.000	0.000
82	A	83	SER	0	-0.041	-0.033	32.001	-0.001	-0.001	0.000	0.000	0.000
83	A	84	LYS	1	0.882	0.955	30.918	0.078	0.078	0.000	0.000	0.000
84	A	85	THR	0	-0.039	-0.016	35.921	0.004	0.004	0.000	0.000	0.000
85	A	86	GLU	-1	-0.850	-0.938	39.130	-0.041	-0.041	0.000	0.000	0.000
86	A	87	PHE	0	0.008	0.001	39.673	0.000	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.094	-0.029	36.545	-0.001	-0.001	0.000	0.000	0.000
88	A	89	ASP	-1	-0.894	-0.940	36.351	-0.059	-0.059	0.000	0.000	0.000
89	A	90	GLU	-1	-0.925	-0.962	38.934	-0.039	-0.039	0.000	0.000	0.000
90	A	91	PRO	0	0.014	0.018	37.713	-0.003	-0.003	0.000	0.000	0.000
91	A	92	TRP	0	-0.030	-0.021	34.466	0.004	0.004	0.000	0.000	0.000
92	A	93	SER	0	0.053	0.035	34.124	-0.003	-0.003	0.000	0.000	0.000
93	A	94	LEU	0	0.049	-0.001	27.819	-0.001	-0.001	0.000	0.000	0.000
94	A	95	LEU	0	-0.019	-0.003	31.735	0.002	0.002	0.000	0.000	0.000
95	A	96	ASP	-1	-0.816	-0.916	34.525	-0.035	-0.035	0.000	0.000	0.000
96	A	97	THR	0	-0.023	0.003	29.594	-0.001	-0.001	0.000	0.000	0.000
97	A	98	SER	0	0.009	0.013	30.654	-0.002	-0.002	0.000	0.000	0.000
98	A	99	TRP	0	0.063	-0.003	29.605	0.000	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.873	-0.936	31.631	-0.016	-0.016	0.000	0.000	0.000
100	A	101	ARG	1	0.811	0.914	34.641	0.032	0.032	0.000	0.000	0.000
101	A	102	TYR	0	-0.036	-0.016	33.622	0.001	0.001	0.000	0.000	0.000
102	A	103	MET	0	-0.040	-0.036	33.905	0.001	0.001	0.000	0.000	0.000
103	A	104	SER	0	-0.053	-0.008	36.740	0.003	0.003	0.000	0.000	0.000
104	A	105	GLU	-1	-0.842	-0.918	39.824	-0.015	-0.015	0.000	0.000	0.000
105	A	106	PRO	0	-0.053	-0.031	43.240	-0.001	-0.001	0.000	0.000	0.000
106	A	107	LYS	1	0.926	0.945	39.076	0.011	0.011	0.000	0.000	0.000
107	A	108	ARG	1	0.909	0.954	33.703	0.023	0.023	0.000	0.000	0.000
108	A	109	CYS	0	-0.028	0.018	37.574	-0.002	-0.002	0.000	0.000	0.000
109	A	110	PHE	0	0.041	0.019	32.589	0.000	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.862	0.948	38.194	0.026	0.026	0.000	0.000	0.000
111	A	112	LYS	1	0.852	0.929	38.883	0.042	0.042	0.000	0.000	0.000
112	A	113	GLY	0	0.018	0.020	41.843	0.001	0.001	0.000	0.000	0.000
113	A	114	ALA	0	-0.018	-0.011	43.599	0.001	0.001	0.000	0.000	0.000
114	A	115	ARG	1	0.861	0.905	45.645	0.017	0.017	0.000	0.000	0.000
115	A	116	VAL	0	-0.009	-0.002	47.872	0.000	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.018	0.005	50.175	0.000	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.845	-0.924	52.612	-0.007	-0.007	0.000	0.000	0.000
118	A	119	VAL	0	-0.037	-0.017	54.805	0.000	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.895	-0.935	56.737	-0.005	-0.005	0.000	0.000	0.000
120	A	121	PHE	0	0.023	-0.005	55.298	0.000	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.778	-0.863	60.884	-0.002	-0.002	0.000	0.000	0.000
122	A	123	GLY	0	-0.012	0.012	63.801	0.000	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.032	-0.020	62.102	0.000	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.065	0.038	61.259	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.062	-0.041	59.129	0.000	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.088	-0.042	56.945	0.000	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.040	0.026	54.949	-0.001	-0.001	0.000	0.000	0.000
128	A	129	ASN	0	-0.018	-0.003	51.698	0.001	0.001	0.000	0.000	0.000
129	A	130	TRP	0	-0.053	-0.036	49.064	-0.001	-0.001	0.000	0.000	0.000
130	A	131	TYR	0	-0.061	-0.052	48.359	0.000	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.018	-0.017	44.195	-0.001	-0.001	0.000	0.000	0.000
132	A	133	VAL	0	-0.016	0.013	46.648	0.000	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.014	-0.013	41.493	-0.001	-0.001	0.000	0.000	0.000
134	A	135	SER	0	-0.007	-0.011	46.102	0.000	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.016	-0.005	44.675	0.002	0.002	0.000	0.000	0.000
136	A	137	LEU	0	0.001	-0.012	42.997	0.000	0.000	0.000	0.000	0.000
137	A	138	TYR	0	-0.016	-0.032	39.667	0.001	0.001	0.000	0.000	0.000
138	A	139	MET	0	0.010	-0.008	39.952	-0.001	-0.001	0.000	0.000	0.000
139	A	140	ARG	1	0.926	0.986	33.190	0.046	0.046	0.000	0.000	0.000
140	A	141	THR	0	-0.004	-0.009	39.803	0.003	0.003	0.000	0.000	0.000
141	A	142	GLU	-1	-0.936	-0.970	41.521	-0.031	-0.031	0.000	0.000	0.000
142	A	143	ASP	-1	-0.972	-0.969	42.931	-0.030	-0.030	0.000	0.000	0.000
143	A	144	GLY	0	-0.021	-0.009	40.186	-0.002	-0.002	0.000	0.000	0.000
144	A	145	TRP	0	-0.061	-0.061	35.084	0.003	0.003	0.000	0.000	0.000
145	A	146	GLN	0	-0.003	-0.005	40.878	0.000	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.023	0.003	44.080	0.001	0.001	0.000	0.000	0.000
147	A	148	ALA	0	0.014	0.016	45.739	0.002	0.002	0.000	0.000	0.000
148	A	149	LYS	1	0.937	0.963	47.254	0.025	0.025	0.000	0.000	0.000
149	A	150	ALA	0	0.024	0.016	48.025	0.001	0.001	0.000	0.000	0.000
150	A	151	GLY	0	-0.043	-0.023	50.149	0.000	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.013	0.009	52.704	0.000	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.802	-0.865	54.987	-0.012	-0.012	0.000	0.000	0.000
153	A	154	GLY	0	0.067	0.012	58.049	0.000	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.032	0.034	58.097	0.001	0.001	0.000	0.000	0.000
155	A	156	GLY	0	0.029	-0.011	55.183	0.001	0.001	0.000	0.000	0.000
156	A	157	LEU	0	-0.027	0.011	49.030	-0.001	-0.001	0.000	0.000	0.000
157	A	158	TYR	0	-0.008	-0.017	51.891	0.000	0.000	0.000	0.000	0.000
158	A	159	TYR	0	0.032	-0.003	47.565	-0.001	-0.001	0.000	0.000	0.000
159	A	160	CYS	0	-0.040	-0.016	50.933	0.001	0.001	0.000	0.000	0.000
160	A	161	THR	0	0.077	0.038	48.600	-0.001	-0.001	0.000	0.000	0.000
161	A	162	MET	0	-0.020	-0.022	51.257	0.001	0.001	0.000	0.000	0.000
162	A	163	ALA	0	0.022	0.022	50.997	0.000	0.000	0.000	0.000	0.000
163	A	164	GLY	0	0.008	-0.010	53.135	0.001	0.001	0.000	0.000	0.000
164	A	165	ALA	0	-0.042	-0.002	56.134	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.013	-0.001	57.150	0.001	0.001	0.000	0.000	0.000
166	A	167	ARG	1	0.867	0.939	55.060	0.013	0.013	0.000	0.000	0.000
167	A	168	ILE	0	0.019	0.014	50.236	0.001	0.001	0.000	0.000	0.000
168	A	169	TYR	0	-0.088	-0.079	51.547	-0.001	-0.001	0.000	0.000	0.000
169	A	170	TYR	0	-0.002	-0.002	47.313	0.000	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.021	0.001	49.121	0.001	0.001	0.000	0.000	0.000
171	A	172	ARG	1	0.987	0.990	51.031	0.009	0.009	0.000	0.000	0.000
172	A	173	PHE	0	0.074	0.032	53.031	0.001	0.001	0.000	0.000	0.000
173	A	174	GLY	0	0.046	0.024	56.379	0.001	0.001	0.000	0.000	0.000
174	A	175	ASP	-1	-0.859	-0.953	54.672	-0.006	-0.006	0.000	0.000	0.000
175	A	176	GLU	-1	-0.907	-0.947	51.132	-0.006	-0.006	0.000	0.000	0.000
176	A	177	ALA	0	0.013	0.008	54.887	0.001	0.001	0.000	0.000	0.000
177	A	178	ALA	0	-0.035	0.028	57.382	0.001	0.001	0.000	0.000	0.000
178	A	179	ARG	1	0.849	0.939	48.461	0.006	0.006	0.000	0.000	0.000
179	A	180	PHE	0	-0.028	-0.020	50.263	0.001	0.001	0.000	0.000	0.000
180	A	181	SER	0	-0.076	-0.051	56.419	0.000	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.059	-0.037	60.138	0.000	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.066	-0.078	63.351	0.000	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.012	0.011	62.729	0.000	0.000	0.000	0.000	0.000
184	A	185	HIS	0	0.000	-0.028	63.012	-0.001	-0.001	0.000	0.000	0.000
185	A	186	TYR	0	-0.021	-0.033	59.995	0.000	0.000	0.000	0.000	0.000
186	A	187	SER	0	-0.052	-0.018	61.330	0.000	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.010	-0.009	56.833	0.000	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.975	0.997	58.211	0.008	0.008	0.000	0.000	0.000
189	A	190	ASP	-1	-0.831	-0.899	55.021	-0.015	-0.015	0.000	0.000	0.000
190	A	191	GLN	0	-0.047	-0.035	55.466	-0.001	-0.001	0.000	0.000	0.000
191	A	192	ASP	-1	-0.923	-0.964	58.018	-0.012	-0.012	0.000	0.000	0.000
192	A	193	ARG	1	0.923	0.962	60.406	0.013	0.013	0.000	0.000	0.000
193	A	194	VAL	0	0.033	0.025	60.787	0.000	0.000	0.000	0.000	0.000
194	A	195	TYR	0	-0.040	-0.009	59.329	0.000	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.047	0.007	63.008	0.000	0.000	0.000	0.000	0.000
196	A	197	GLY	0	-0.022	0.001	63.176	0.000	0.000	0.000	0.000	0.000
197	A	198	VAL	0	0.003	-0.010	64.119	0.000	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.026	0.006	60.926	0.000	0.000	0.000	0.000	0.000
199	A	200	NME	0	-0.026	0.012	62.993	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )