FMO DATABASE

FMODB ID: JMJG9

Calculation Name: 1YZ7-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YZ7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V0E4

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	178
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1675543.528424
FMO2-HF: Nuclear repulsion	1606423.007726
FMO2-HF: Total energy	-69120.520698
FMO2-MP2: Total energy	-69328.651341

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:90:ACE )

Summations of interaction energy for fragment #1(A:90: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.
0.354	1.489	1.23	-1.099	-1.265	-0.004

Interaction energy analysis for fragmet #1(A:90:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.025

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	92	ALA	0	0.081	0.041	3.856	0.424	1.398	-0.012	-0.440	-0.521	-0.001
4	A	93	LYS	1	0.935	0.943	6.565	0.308	0.308	0.000	0.000	0.000	0.000
5	A	94	LEU	0	-0.023	0.008	2.490	0.304	0.395	1.243	-0.655	-0.680	-0.003
6	A	95	GLN	0	0.064	0.013	5.370	0.241	0.311	-0.001	-0.004	-0.064	0.000
7	A	96	GLU	-1	-0.762	-0.845	7.110	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	97	PHE	0	-0.022	-0.015	8.160	0.071	0.071	0.000	0.000	0.000	0.000
9	A	98	LYS	1	0.901	0.935	5.542	-0.536	-0.536	0.000	0.000	0.000	0.000
10	A	99	ARG	1	0.736	0.860	10.243	0.125	0.125	0.000	0.000	0.000	0.000
11	A	100	ALA	0	0.062	0.033	12.767	0.001	0.001	0.000	0.000	0.000	0.000
12	A	101	GLN	0	-0.031	-0.024	13.020	0.006	0.006	0.000	0.000	0.000	0.000
13	A	102	LYS	1	0.888	0.956	14.418	-0.043	-0.043	0.000	0.000	0.000	0.000
14	A	103	ALA	0	0.037	0.018	16.248	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	104	GLU	-1	-0.888	-0.941	18.099	0.106	0.106	0.000	0.000	0.000	0.000
16	A	105	ASN	0	-0.032	-0.027	17.532	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	106	LEU	0	-0.024	-0.003	19.670	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	107	LEU	0	0.033	0.022	22.345	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	108	LYS	1	0.903	0.958	22.147	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	109	LEU	0	0.018	0.019	24.753	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	110	ALA	0	0.000	-0.028	26.515	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	111	ALA	0	-0.005	0.003	28.142	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	112	GLU	-1	-0.909	-0.956	28.055	0.057	0.057	0.000	0.000	0.000	0.000
24	A	113	LYS	1	0.888	0.962	29.227	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	114	LEU	0	-0.064	-0.032	32.443	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	115	GLY	0	-0.022	0.001	34.054	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	116	LYS	1	0.825	0.916	32.780	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	117	ASP	-1	-0.779	-0.823	32.174	0.032	0.032	0.000	0.000	0.000	0.000
29	A	118	PHE	0	0.031	-0.013	26.469	0.000	0.000	0.000	0.000	0.000	0.000
30	A	119	GLU	-1	-0.952	-0.971	28.368	0.034	0.034	0.000	0.000	0.000	0.000
31	A	120	THR	0	-0.093	-0.114	29.896	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	121	ALA	0	0.026	0.025	27.738	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	122	TRP	0	-0.035	-0.008	23.924	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	123	ARG	1	0.937	0.964	26.996	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	124	GLU	-1	-0.883	-0.971	29.966	0.006	0.006	0.000	0.000	0.000	0.000
36	A	125	VAL	0	-0.004	0.004	25.963	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	126	TRP	0	-0.068	-0.043	18.109	0.000	0.000	0.000	0.000	0.000	0.000
38	A	127	VAL	0	0.001	0.002	24.177	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	128	PRO	0	0.006	0.007	26.042	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	129	LEU	0	0.007	-0.002	24.175	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	130	GLU	-1	-0.942	-0.966	19.673	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	131	GLU	-1	-0.979	-0.983	22.593	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	132	GLU	-1	-0.915	-0.942	25.213	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	133	TRP	0	-0.068	-0.025	21.864	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	134	GLY	0	-0.066	-0.012	20.440	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	135	GLU	-1	-0.851	-0.938	14.120	-0.131	-0.131	0.000	0.000	0.000	0.000
47	A	136	VAL	0	0.057	0.030	18.636	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	137	TYR	0	-0.029	-0.031	15.870	0.015	0.015	0.000	0.000	0.000	0.000
49	A	138	ALA	0	0.028	0.025	18.055	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	139	ALA	0	0.032	0.028	19.205	0.000	0.000	0.000	0.000	0.000	0.000
51	A	140	PHE	0	-0.047	-0.041	20.456	0.006	0.006	0.000	0.000	0.000	0.000
52	A	141	GLU	-1	-0.765	-0.887	16.608	-0.115	-0.115	0.000	0.000	0.000	0.000
53	A	142	ASP	-1	-0.885	-0.930	21.220	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	143	ALA	0	0.013	-0.011	24.279	0.004	0.004	0.000	0.000	0.000	0.000
55	A	144	ALA	0	-0.035	-0.015	23.132	0.003	0.003	0.000	0.000	0.000	0.000
56	A	145	LYS	1	0.861	0.939	24.007	0.072	0.072	0.000	0.000	0.000	0.000
57	A	146	ASP	-1	-0.939	-0.964	25.890	-0.057	-0.057	0.000	0.000	0.000	0.000
58	A	147	GLY	0	-0.015	0.000	28.713	0.003	0.003	0.000	0.000	0.000	0.000
59	A	148	ILE	0	0.028	-0.011	28.764	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	149	ASP	-1	-0.925	-0.973	30.579	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	150	VAL	0	-0.058	0.005	27.503	0.001	0.001	0.000	0.000	0.000	0.000
62	A	151	LEU	0	0.003	-0.001	26.270	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	152	LYS	1	0.935	0.981	30.308	0.014	0.014	0.000	0.000	0.000	0.000
64	A	153	GLY	0	-0.055	-0.026	34.072	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	154	HIS	1	0.816	0.883	30.110	0.030	0.030	0.000	0.000	0.000	0.000
66	A	155	VAL	0	0.008	0.016	29.072	0.002	0.002	0.000	0.000	0.000	0.000
67	A	156	PRO	0	-0.020	-0.004	32.392	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	157	ASP	-1	-0.844	-0.943	34.438	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	158	GLU	-1	-0.954	-0.996	35.682	0.008	0.008	0.000	0.000	0.000	0.000
70	A	159	TRP	0	0.030	-0.001	29.425	0.003	0.003	0.000	0.000	0.000	0.000
71	A	160	LEU	0	0.001	0.008	31.720	0.001	0.001	0.000	0.000	0.000	0.000
72	A	161	PRO	0	-0.025	-0.011	32.046	0.000	0.000	0.000	0.000	0.000	0.000
73	A	162	VAL	0	0.036	0.019	30.032	0.000	0.000	0.000	0.000	0.000	0.000
74	A	163	LEU	0	0.004	-0.008	26.352	0.003	0.003	0.000	0.000	0.000	0.000
75	A	164	LYS	1	0.948	0.994	27.525	0.010	0.010	0.000	0.000	0.000	0.000
76	A	165	GLU	-1	-0.945	-0.963	28.599	0.016	0.016	0.000	0.000	0.000	0.000
77	A	166	ILE	0	-0.074	-0.035	24.353	0.003	0.003	0.000	0.000	0.000	0.000
78	A	167	ILE	0	-0.015	-0.018	23.277	0.004	0.004	0.000	0.000	0.000	0.000
79	A	168	ASP	-1	-0.853	-0.934	23.877	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	169	ASN	0	-0.093	-0.025	25.458	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	170	TYR	0	-0.088	-0.057	20.404	0.007	0.007	0.000	0.000	0.000	0.000
82	A	171	VAL	0	-0.080	-0.028	19.343	0.005	0.005	0.000	0.000	0.000	0.000
83	A	172	GLU	-1	-0.978	-0.977	17.405	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	173	VAL	0	0.073	0.030	20.142	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	174	PRO	0	-0.061	-0.035	19.272	0.002	0.002	0.000	0.000	0.000	0.000
86	A	175	THR	0	0.002	0.016	21.482	0.007	0.007	0.000	0.000	0.000	0.000
87	A	176	VAL	0	-0.049	-0.010	22.733	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	177	THR	0	-0.007	-0.015	25.166	0.007	0.007	0.000	0.000	0.000	0.000
89	A	178	ILE	0	-0.051	-0.020	27.532	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	179	ASP	-1	-0.948	-0.974	30.262	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	180	ALA	0	-0.054	-0.026	33.069	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	181	GLU	-1	-0.924	-0.978	36.444	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	182	PHE	0	0.051	0.022	39.801	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	183	GLU	-1	-0.928	-0.961	43.442	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	184	ILE	0	-0.035	-0.033	45.834	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	185	THR	0	0.003	0.007	49.159	0.001	0.001	0.000	0.000	0.000	0.000
97	A	186	VAL	0	0.045	0.016	52.807	0.000	0.000	0.000	0.000	0.000	0.000
98	A	187	PRO	0	-0.003	0.003	55.532	0.001	0.001	0.000	0.000	0.000	0.000
99	A	188	LYS	1	0.972	0.979	58.504	0.007	0.007	0.000	0.000	0.000	0.000
100	A	189	PRO	0	0.002	0.006	58.890	0.000	0.000	0.000	0.000	0.000	0.000
101	A	190	ASN	0	0.016	0.006	58.213	0.000	0.000	0.000	0.000	0.000	0.000
102	A	191	GLY	0	0.046	0.012	56.057	0.000	0.000	0.000	0.000	0.000	0.000
103	A	192	VAL	0	0.016	-0.001	51.229	0.000	0.000	0.000	0.000	0.000	0.000
104	A	193	GLU	-1	-0.933	-0.975	51.778	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	194	ILE	0	0.041	0.024	52.747	0.000	0.000	0.000	0.000	0.000	0.000
106	A	195	ILE	0	-0.018	-0.004	48.187	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	196	LYS	1	0.938	0.977	47.860	0.003	0.003	0.000	0.000	0.000	0.000
108	A	197	GLU	-1	-0.915	-0.953	48.152	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	198	ALA	0	-0.020	-0.002	49.539	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	199	LEU	0	-0.015	-0.006	44.012	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	200	ILE	0	-0.049	-0.020	44.523	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	201	ARG	1	0.942	0.968	45.223	0.009	0.009	0.000	0.000	0.000	0.000
113	A	202	ALA	0	0.047	0.029	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	203	ARG	1	0.859	0.930	39.732	0.009	0.009	0.000	0.000	0.000	0.000
115	A	204	ASP	-1	-0.879	-0.948	40.965	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	205	ARG	1	0.824	0.922	42.353	0.016	0.016	0.000	0.000	0.000	0.000
117	A	206	ALA	0	0.043	0.004	39.051	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	207	ASN	0	0.061	0.042	36.984	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	208	LYS	1	0.880	0.968	38.277	0.019	0.019	0.000	0.000	0.000	0.000
120	A	209	GLU	-1	-0.928	-0.966	36.243	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	210	LYS	1	0.941	0.945	34.727	0.028	0.028	0.000	0.000	0.000	0.000
122	A	211	ASP	-1	-0.864	-0.936	30.250	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	212	VAL	0	-0.050	-0.003	31.043	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	213	GLU	-1	-0.962	-0.974	30.125	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	214	VAL	0	-0.030	-0.024	33.201	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	215	LYS	1	0.948	0.967	33.168	0.010	0.010	0.000	0.000	0.000	0.000
127	A	216	PHE	0	0.015	0.006	36.873	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	217	THR	0	-0.034	-0.019	36.752	0.003	0.003	0.000	0.000	0.000	0.000
129	A	218	TYR	0	0.008	0.020	39.487	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	219	LEU	0	-0.032	-0.023	38.533	0.001	0.001	0.000	0.000	0.000	0.000
131	A	220	GLY	0	-0.012	-0.001	42.483	0.001	0.001	0.000	0.000	0.000	0.000
132	A	221	ALA	0	-0.046	-0.005	46.227	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	222	PRO	0	0.019	-0.006	47.872	0.001	0.001	0.000	0.000	0.000	0.000
134	A	223	ARG	1	0.957	0.979	39.827	0.009	0.009	0.000	0.000	0.000	0.000
135	A	224	TYR	0	-0.028	-0.016	42.476	0.002	0.002	0.000	0.000	0.000	0.000
136	A	225	ARG	1	0.843	0.891	31.054	0.017	0.017	0.000	0.000	0.000	0.000
137	A	226	ILE	0	-0.030	-0.013	36.765	0.002	0.002	0.000	0.000	0.000	0.000
138	A	227	ASP	-1	-0.806	-0.871	32.036	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	228	ILE	0	0.018	-0.005	32.298	0.002	0.002	0.000	0.000	0.000	0.000
140	A	229	THR	0	0.025	0.024	27.338	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	230	ALA	0	0.022	0.010	28.448	0.003	0.003	0.000	0.000	0.000	0.000
142	A	231	PRO	0	0.059	0.028	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	232	ASP	-1	-0.862	-0.929	25.445	-0.080	-0.080	0.000	0.000	0.000	0.000
144	A	233	TYR	0	0.009	-0.025	23.447	0.008	0.008	0.000	0.000	0.000	0.000
145	A	234	TYR	0	-0.074	-0.034	28.813	0.004	0.004	0.000	0.000	0.000	0.000
146	A	235	LYS	1	0.944	0.971	31.117	0.047	0.047	0.000	0.000	0.000	0.000
147	A	236	ALA	0	0.030	0.006	30.424	0.005	0.005	0.000	0.000	0.000	0.000
148	A	237	GLU	-1	-0.828	-0.904	32.427	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	238	GLU	-1	-0.851	-0.900	34.684	-0.039	-0.039	0.000	0.000	0.000	0.000
150	A	239	VAL	0	-0.037	-0.006	34.743	0.004	0.004	0.000	0.000	0.000	0.000
151	A	240	LEU	0	-0.028	-0.025	35.996	0.004	0.004	0.000	0.000	0.000	0.000
152	A	241	GLU	-1	-0.916	-0.948	38.051	-0.028	-0.028	0.000	0.000	0.000	0.000
153	A	242	SER	0	0.004	0.009	40.417	0.003	0.003	0.000	0.000	0.000	0.000
154	A	243	ILE	0	-0.024	-0.024	38.672	0.003	0.003	0.000	0.000	0.000	0.000
155	A	244	ALA	0	-0.029	-0.029	42.070	0.002	0.002	0.000	0.000	0.000	0.000
156	A	245	GLU	-1	-0.907	-0.956	43.722	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	246	GLU	-1	-0.962	-0.986	45.878	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	247	ILE	0	0.004	-0.004	43.772	0.002	0.002	0.000	0.000	0.000	0.000
159	A	248	LEU	0	-0.028	-0.022	46.385	0.002	0.002	0.000	0.000	0.000	0.000
160	A	249	ARG	1	0.939	0.985	48.812	0.020	0.020	0.000	0.000	0.000	0.000
161	A	250	VAL	0	0.028	0.008	50.571	0.001	0.001	0.000	0.000	0.000	0.000
162	A	251	ILE	0	-0.040	-0.006	49.969	0.001	0.001	0.000	0.000	0.000	0.000
163	A	252	LYS	1	0.901	0.954	51.347	0.017	0.017	0.000	0.000	0.000	0.000
164	A	253	GLU	-1	-0.956	-0.950	55.271	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	254	ALA	0	-0.093	-0.044	56.007	0.001	0.001	0.000	0.000	0.000	0.000
166	A	255	GLY	0	-0.029	-0.023	57.854	0.001	0.001	0.000	0.000	0.000	0.000
167	A	256	GLY	0	-0.043	-0.029	55.110	0.000	0.000	0.000	0.000	0.000	0.000
168	A	257	GLU	-1	-0.966	-0.989	52.257	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	258	ALA	0	-0.024	-0.009	47.848	0.001	0.001	0.000	0.000	0.000	0.000
170	A	259	THR	0	0.039	0.012	45.680	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	260	LEU	0	0.009	0.019	39.603	0.001	0.001	0.000	0.000	0.000	0.000
172	A	261	LEU	0	-0.019	0.001	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	262	ARG	1	0.862	0.895	33.318	0.040	0.040	0.000	0.000	0.000	0.000
174	A	263	LYS	1	0.940	0.967	33.080	0.023	0.023	0.000	0.000	0.000	0.000
175	A	264	GLU	-1	-0.864	-0.929	34.082	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	265	LYS	1	0.932	0.952	28.910	0.039	0.039	0.000	0.000	0.000	0.000
177	A	266	ARG	1	0.909	0.939	26.335	0.061	0.061	0.000	0.000	0.000	0.000
178	A	267	NME	0	0.041	0.059	32.085	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:90:ACE )