FMO DATABASE

FMODB ID: J3GY9

Calculation Name: 2NTZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NTZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q38420

Base Structure: X-ray

Registration Date: 2023-06-20

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1665319.024075
FMO2-HF: Nuclear repulsion	1589291.163369
FMO2-HF: Total energy	-76027.860706
FMO2-MP2: Total energy	-76248.191944

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:144:GLN)

Summations of interaction energy for fragment #1(A:144:GLN)

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.
-2.149	0.091	-0.018	-1.193	-1.029	0.004

Interaction energy analysis for fragmet #1(A:144:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.018

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	146	ALA	0	-0.031	-0.018	3.887	-0.799	1.441	-0.018	-1.193	-1.029	0.004
4	A	147	LEU	0	-0.015	0.008	6.670	0.204	0.204	0.000	0.000	0.000	0.000
5	A	148	GLN	0	0.030	0.028	10.077	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	149	HIS	0	-0.012	-0.023	12.845	0.093	0.093	0.000	0.000	0.000	0.000
7	A	150	SER	0	0.033	0.020	15.352	0.024	0.024	0.000	0.000	0.000	0.000
8	A	151	ILE	0	0.012	-0.009	17.147	0.016	0.016	0.000	0.000	0.000	0.000
9	A	152	ARG	1	0.842	0.889	18.570	0.198	0.198	0.000	0.000	0.000	0.000
10	A	153	GLU	-1	-0.834	-0.903	11.350	-0.396	-0.396	0.000	0.000	0.000	0.000
11	A	154	ILE	0	-0.060	-0.035	14.579	0.042	0.042	0.000	0.000	0.000	0.000
12	A	155	GLY	0	0.015	0.005	16.196	0.037	0.037	0.000	0.000	0.000	0.000
13	A	156	LEU	0	0.052	0.036	12.641	0.031	0.031	0.000	0.000	0.000	0.000
14	A	157	ARG	1	0.821	0.883	11.129	-0.535	-0.535	0.000	0.000	0.000	0.000
15	A	158	LEU	0	-0.023	-0.030	14.096	0.048	0.048	0.000	0.000	0.000	0.000
16	A	159	MET	0	0.005	0.007	17.622	0.006	0.006	0.000	0.000	0.000	0.000
17	A	160	ARG	1	0.987	0.992	9.533	-0.179	-0.179	0.000	0.000	0.000	0.000
18	A	161	MET	0	-0.025	-0.015	15.869	0.027	0.027	0.000	0.000	0.000	0.000
19	A	162	LYS	1	0.914	0.945	18.271	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	163	ASN	0	-0.072	-0.034	19.384	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	164	ASP	-1	-0.921	-0.951	17.397	0.206	0.206	0.000	0.000	0.000	0.000
22	A	165	GLY	0	-0.006	0.003	21.017	0.013	0.013	0.000	0.000	0.000	0.000
23	A	166	MET	0	-0.080	-0.005	18.538	0.027	0.027	0.000	0.000	0.000	0.000
24	A	167	SER	0	0.037	0.010	23.846	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	168	GLN	0	0.040	0.002	24.353	0.012	0.012	0.000	0.000	0.000	0.000
26	A	169	LYS	1	0.883	0.944	25.262	-0.141	-0.141	0.000	0.000	0.000	0.000
27	A	170	ASP	-1	-0.790	-0.900	24.477	0.200	0.200	0.000	0.000	0.000	0.000
28	A	171	ILE	0	-0.002	0.000	19.698	0.032	0.032	0.000	0.000	0.000	0.000
29	A	172	ALA	0	-0.050	-0.023	21.564	0.028	0.028	0.000	0.000	0.000	0.000
30	A	173	ALA	0	-0.008	0.005	23.604	0.014	0.014	0.000	0.000	0.000	0.000
31	A	174	LYS	1	0.893	0.936	17.791	-0.403	-0.403	0.000	0.000	0.000	0.000
32	A	175	GLU	-1	-0.775	-0.869	15.877	0.644	0.644	0.000	0.000	0.000	0.000
33	A	176	GLY	0	-0.006	0.028	19.051	0.009	0.009	0.000	0.000	0.000	0.000
34	A	177	LEU	0	-0.055	-0.038	19.225	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	178	SER	0	0.029	0.009	23.280	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	179	GLN	0	0.106	0.031	25.980	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	180	ALA	0	0.005	0.023	27.375	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	181	LYS	1	0.977	0.988	21.090	-0.191	-0.191	0.000	0.000	0.000	0.000
39	A	182	VAL	0	0.041	0.023	22.001	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	183	THR	0	0.008	-0.007	23.363	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	184	ARG	1	0.913	0.964	25.923	-0.081	-0.081	0.000	0.000	0.000	0.000
42	A	185	ALA	0	0.020	0.013	20.263	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	186	LEU	0	-0.006	-0.004	20.708	-0.022	-0.022	0.000	0.000	0.000	0.000
44	A	187	GLN	0	-0.001	0.001	22.715	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	188	ALA	0	0.040	0.027	22.292	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	189	ALA	0	-0.040	-0.022	19.567	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	190	SER	0	-0.081	-0.046	21.052	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	191	ALA	0	-0.011	0.000	24.133	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	192	PRO	0	0.063	0.036	23.648	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	193	GLU	-1	-0.808	-0.880	18.639	-0.238	-0.238	0.000	0.000	0.000	0.000
51	A	194	GLU	-1	-0.876	-0.949	22.443	-0.151	-0.151	0.000	0.000	0.000	0.000
52	A	195	LEU	0	-0.001	-0.007	25.049	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	196	VAL	0	-0.049	-0.035	21.046	0.005	0.005	0.000	0.000	0.000	0.000
54	A	197	ALA	0	-0.021	-0.013	22.253	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	198	LEU	0	-0.020	0.002	23.265	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	199	PHE	0	-0.044	-0.019	24.855	0.016	0.016	0.000	0.000	0.000	0.000
57	A	200	PRO	0	0.021	0.017	23.716	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	201	VAL	0	0.010	0.013	21.145	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	202	GLN	0	0.065	0.028	18.664	0.011	0.011	0.000	0.000	0.000	0.000
60	A	203	SER	0	-0.063	-0.042	19.208	0.013	0.013	0.000	0.000	0.000	0.000
61	A	204	GLU	-1	-0.872	-0.933	21.457	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	205	LEU	0	-0.055	0.003	23.751	0.018	0.018	0.000	0.000	0.000	0.000
63	A	206	THR	0	0.027	0.013	24.857	0.015	0.015	0.000	0.000	0.000	0.000
64	A	207	PHE	0	-0.023	-0.031	26.047	0.001	0.001	0.000	0.000	0.000	0.000
65	A	208	SER	0	-0.021	-0.021	27.241	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	209	ASP	-1	-0.698	-0.849	28.597	-0.042	-0.042	0.000	0.000	0.000	0.000
67	A	210	TYR	0	0.013	-0.012	21.691	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	211	LYS	1	0.826	0.917	27.283	0.005	0.005	0.000	0.000	0.000	0.000
69	A	212	THR	0	-0.027	-0.028	29.825	0.003	0.003	0.000	0.000	0.000	0.000
70	A	213	LEU	0	0.016	0.028	26.243	0.000	0.000	0.000	0.000	0.000	0.000
71	A	214	CYS	0	-0.033	-0.020	27.300	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	215	ALA	0	-0.022	0.002	29.211	0.001	0.001	0.000	0.000	0.000	0.000
73	A	216	VAL	0	0.007	-0.005	32.886	0.001	0.001	0.000	0.000	0.000	0.000
74	A	217	GLY	0	0.011	0.008	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	218	ASP	-1	-0.950	-0.982	31.358	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	219	GLU	-1	-0.926	-0.957	33.680	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	220	MET	0	-0.052	0.004	33.972	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	221	GLY	0	-0.053	-0.033	36.449	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	222	ASN	0	-0.081	-0.036	29.280	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	223	LYS	1	0.874	0.951	32.029	0.052	0.052	0.000	0.000	0.000	0.000
81	A	224	ASN	0	0.035	0.012	31.318	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	225	LEU	0	-0.046	-0.014	32.473	0.008	0.008	0.000	0.000	0.000	0.000
83	A	226	GLU	-1	-0.822	-0.922	34.751	-0.060	-0.060	0.000	0.000	0.000	0.000
84	A	227	PHE	0	0.023	0.010	29.402	0.000	0.000	0.000	0.000	0.000	0.000
85	A	228	ASP	-1	-0.854	-0.922	30.679	-0.119	-0.119	0.000	0.000	0.000	0.000
86	A	229	GLN	0	0.012	-0.005	32.334	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	230	LEU	0	0.012	0.011	32.701	0.000	0.000	0.000	0.000	0.000	0.000
88	A	231	ILE	0	-0.013	-0.015	28.448	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	232	GLN	0	-0.084	-0.050	31.980	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	233	ASN	0	-0.085	-0.049	35.314	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	234	ILE	0	0.029	0.016	32.364	0.003	0.003	0.000	0.000	0.000	0.000
92	A	235	SER	0	-0.036	0.003	33.612	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	236	PRO	0	-0.015	-0.013	34.609	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	237	GLU	-1	-0.842	-0.936	36.742	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	238	ILE	0	-0.047	-0.025	30.200	0.000	0.000	0.000	0.000	0.000	0.000
96	A	239	ASN	0	-0.006	-0.003	32.534	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	240	ASP	-1	-0.969	-0.983	33.629	-0.088	-0.088	0.000	0.000	0.000	0.000
98	A	241	ILE	0	-0.018	-0.031	33.791	0.002	0.002	0.000	0.000	0.000	0.000
99	A	242	LEU	0	-0.062	-0.020	28.457	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	243	SER	0	-0.044	-0.028	32.643	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	244	ILE	0	-0.070	-0.019	35.365	0.004	0.004	0.000	0.000	0.000	0.000
102	A	245	GLU	-1	-0.935	-0.966	35.540	-0.090	-0.090	0.000	0.000	0.000	0.000
103	A	246	GLU	-1	-1.031	-1.011	35.684	-0.081	-0.081	0.000	0.000	0.000	0.000
104	A	247	MET	0	-0.006	-0.001	34.214	0.007	0.007	0.000	0.000	0.000	0.000
105	A	248	ALA	0	0.043	0.024	29.703	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	249	GLU	-1	-0.876	-0.974	25.596	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	250	ASP	-1	-0.845	-0.925	28.905	-0.046	-0.046	0.000	0.000	0.000	0.000
108	A	251	GLU	-1	-0.885	-0.933	32.125	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	252	VAL	0	0.060	0.047	29.638	0.003	0.003	0.000	0.000	0.000	0.000
110	A	253	LYS	1	0.817	0.928	28.665	0.058	0.058	0.000	0.000	0.000	0.000
111	A	254	ASN	0	-0.027	-0.027	31.393	0.003	0.003	0.000	0.000	0.000	0.000
112	A	255	LYS	1	0.788	0.886	34.976	0.064	0.064	0.000	0.000	0.000	0.000
113	A	256	ILE	0	0.062	0.034	30.258	0.004	0.004	0.000	0.000	0.000	0.000
114	A	257	LEU	0	0.015	0.008	31.127	0.002	0.002	0.000	0.000	0.000	0.000
115	A	258	ARG	1	0.915	0.962	33.527	0.042	0.042	0.000	0.000	0.000	0.000
116	A	259	LEU	0	0.002	0.019	35.667	0.005	0.005	0.000	0.000	0.000	0.000
117	A	260	ILE	0	0.028	0.019	30.476	0.004	0.004	0.000	0.000	0.000	0.000
118	A	261	THR	0	-0.041	-0.046	34.594	0.005	0.005	0.000	0.000	0.000	0.000
119	A	262	LYS	1	0.824	0.916	36.479	0.062	0.062	0.000	0.000	0.000	0.000
120	A	263	GLU	-1	-0.792	-0.901	37.483	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	264	ALA	0	0.029	0.017	35.414	0.001	0.001	0.000	0.000	0.000	0.000
122	A	265	SER	0	-0.030	-0.028	37.510	0.005	0.005	0.000	0.000	0.000	0.000
123	A	266	LEU	0	-0.089	-0.026	40.544	0.005	0.005	0.000	0.000	0.000	0.000
124	A	267	LEU	0	0.039	0.039	38.074	0.001	0.001	0.000	0.000	0.000	0.000
125	A	268	THR	0	0.039	-0.008	39.475	0.001	0.001	0.000	0.000	0.000	0.000
126	A	269	ASP	-1	-0.824	-0.879	41.948	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	270	LYS	1	0.745	0.847	44.933	0.042	0.042	0.000	0.000	0.000	0.000
128	A	271	GLY	0	0.074	0.029	46.145	0.001	0.001	0.000	0.000	0.000	0.000
129	A	272	SER	0	-0.030	-0.009	47.258	0.000	0.000	0.000	0.000	0.000	0.000
130	A	273	LYS	1	0.781	0.885	47.281	0.031	0.031	0.000	0.000	0.000	0.000
131	A	274	ASP	-1	-0.811	-0.925	52.580	-0.027	-0.027	0.000	0.000	0.000	0.000
132	A	275	LYS	1	0.870	0.927	55.348	0.018	0.018	0.000	0.000	0.000	0.000
133	A	276	SER	0	-0.030	-0.016	57.606	0.000	0.000	0.000	0.000	0.000	0.000
134	A	277	VAL	0	0.057	0.050	57.769	0.001	0.001	0.000	0.000	0.000	0.000
135	A	278	VAL	0	0.005	-0.014	60.567	0.000	0.000	0.000	0.000	0.000	0.000
136	A	279	THR	0	-0.012	-0.011	63.136	0.000	0.000	0.000	0.000	0.000	0.000
137	A	280	GLU	-1	-0.776	-0.862	65.444	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	281	LEU	0	-0.025	-0.012	68.497	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	282	TRP	0	0.017	0.002	71.089	0.000	0.000	0.000	0.000	0.000	0.000
140	A	283	LYS	1	0.864	0.934	71.090	0.007	0.007	0.000	0.000	0.000	0.000
141	A	284	PHE	0	0.018	0.004	73.763	0.000	0.000	0.000	0.000	0.000	0.000
142	A	285	GLH	0	0.020	-0.025	76.412	0.000	0.000	0.000	0.000	0.000	0.000
143	A	286	ASP	-1	-0.836	-0.845	78.817	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	287	LYS	1	0.906	0.939	77.801	0.003	0.003	0.000	0.000	0.000	0.000
145	A	288	ASP	-1	-0.817	-0.895	76.503	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	289	ARG	1	0.845	0.921	77.699	0.006	0.006	0.000	0.000	0.000	0.000
147	A	290	PHE	0	-0.012	-0.018	73.563	0.000	0.000	0.000	0.000	0.000	0.000
148	A	291	ALA	0	0.056	0.019	74.106	0.000	0.000	0.000	0.000	0.000	0.000
149	A	292	ARG	1	0.827	0.912	68.367	0.011	0.011	0.000	0.000	0.000	0.000
150	A	293	LYS	1	0.955	0.993	64.299	0.020	0.020	0.000	0.000	0.000	0.000
151	A	294	ARG	1	0.825	0.881	64.493	0.015	0.015	0.000	0.000	0.000	0.000
152	A	295	VAL	0	0.013	-0.008	60.532	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	296	LYS	1	0.869	0.940	60.069	0.023	0.023	0.000	0.000	0.000	0.000
154	A	297	GLY	0	0.124	0.093	57.454	0.000	0.000	0.000	0.000	0.000	0.000
155	A	298	ARG	1	0.925	0.959	58.200	0.034	0.034	0.000	0.000	0.000	0.000
156	A	299	ALA	0	0.022	0.007	60.148	0.000	0.000	0.000	0.000	0.000	0.000
157	A	300	PHE	0	-0.034	-0.021	63.155	0.000	0.000	0.000	0.000	0.000	0.000
158	A	301	SER	0	-0.008	-0.006	65.609	0.000	0.000	0.000	0.000	0.000	0.000
159	A	302	TYR	0	0.010	-0.009	68.585	0.000	0.000	0.000	0.000	0.000	0.000
160	A	303	GLU	-1	-0.793	-0.847	69.139	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	304	PHE	0	0.036	-0.001	73.138	0.000	0.000	0.000	0.000	0.000	0.000
162	A	305	ASN	0	-0.015	-0.011	76.281	0.000	0.000	0.000	0.000	0.000	0.000
163	A	306	ARG	1	0.885	0.920	78.751	0.006	0.006	0.000	0.000	0.000	0.000
164	A	307	LEU	0	0.020	0.019	78.452	0.000	0.000	0.000	0.000	0.000	0.000
165	A	308	SER	0	-0.011	-0.028	82.775	0.000	0.000	0.000	0.000	0.000	0.000
166	A	309	LYS	1	0.869	0.913	84.919	0.011	0.011	0.000	0.000	0.000	0.000
167	A	310	GLU	-1	-0.809	-0.878	86.632	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	311	LEU	0	0.008	0.004	81.726	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	312	GLN	0	-0.045	-0.030	81.597	0.000	0.000	0.000	0.000	0.000	0.000
170	A	313	GLU	-1	-0.811	-0.872	82.784	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	314	GLU	-1	-0.871	-0.931	82.361	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	315	LEU	0	-0.050	-0.015	77.086	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	316	ASP	-1	-0.814	-0.901	79.826	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	317	ARG	1	0.797	0.871	81.574	0.012	0.012	0.000	0.000	0.000	0.000
175	A	318	MET	0	0.014	-0.001	79.760	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	319	ILE	0	-0.010	-0.006	74.550	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	320	GLY	0	0.029	0.016	77.450	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	321	HIS	0	-0.030	-0.012	80.065	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	322	ILE	0	0.009	-0.005	73.691	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	323	LEU	0	-0.006	-0.004	73.473	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	324	ARG	1	0.886	0.951	76.095	0.017	0.017	0.000	0.000	0.000	0.000
182	A	325	LYS	1	0.920	0.968	75.307	0.021	0.021	0.000	0.000	0.000	0.000
183	A	326	SER	0	-0.046	-0.022	73.632	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	327	LEU	0	-0.008	-0.009	73.756	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	328	ASP	-1	-0.813	-0.888	76.552	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	329	LYS	1	0.912	0.958	78.440	0.023	0.023	0.000	0.000	0.000	0.000
187	A	330	LYS	1	0.881	0.949	80.635	0.022	0.022	0.000	0.000	0.000	0.000
188	A	331	PRO	0	0.001	-0.016	81.873	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	332	LYS	1	1.016	1.009	85.007	0.022	0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:GLN)