FMO DATABASE

FMODB ID: YYKN2

Calculation Name: 4TR4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TR4

Chain ID: A

ChEMBL ID:

UniProt ID: Q91ZI8

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	OptHSide
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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2017447.95465
FMO2-HF: Nuclear repulsion	1943157.866156
FMO2-HF: Total energy	-74290.088494
FMO2-MP2: Total energy	-74505.876725

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:114:GLY)

Summations of interaction energy for fragment #1(A:114:GLY)

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.
1.609	3.785	1.717	-1.703	-2.188	0.002

Interaction energy analysis for fragmet #1(A:114:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.022

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	116	ASP	-1	-0.776	-0.877	3.797	-0.970	0.431	-0.011	-0.643	-0.746	0.003
4	A	117	PRO	0	-0.047	-0.018	6.594	0.179	0.179	0.000	0.000	0.000	0.000
5	A	118	PHE	0	-0.029	-0.021	9.103	0.197	0.197	0.000	0.000	0.000	0.000
6	A	119	THR	0	-0.019	-0.021	9.976	0.175	0.175	0.000	0.000	0.000	0.000
7	A	120	GLY	0	-0.024	-0.004	9.010	0.140	0.140	0.000	0.000	0.000	0.000
8	A	121	GLN	0	-0.020	-0.022	8.473	0.037	0.037	0.000	0.000	0.000	0.000
9	A	122	LYS	1	0.827	0.904	4.114	1.699	1.850	-0.001	-0.051	-0.099	0.000
10	A	123	LEU	0	0.018	0.013	2.210	1.369	1.731	1.727	-0.967	-1.122	-0.001
11	A	124	ASP	-1	-0.861	-0.928	5.010	-1.264	-1.211	-0.001	-0.005	-0.046	0.000
12	A	125	PHE	0	-0.009	-0.011	3.411	0.125	0.334	0.003	-0.037	-0.175	0.000
13	A	126	PHE	0	-0.036	0.000	8.803	0.210	0.210	0.000	0.000	0.000	0.000
14	A	127	LYS	1	0.887	0.943	11.895	0.017	0.017	0.000	0.000	0.000	0.000
15	A	128	GLN	0	0.018	0.008	15.169	0.005	0.005	0.000	0.000	0.000	0.000
16	A	129	ALA	0	0.070	0.043	18.107	0.040	0.040	0.000	0.000	0.000	0.000
17	A	130	HIS	0	0.000	-0.009	19.501	0.024	0.024	0.000	0.000	0.000	0.000
18	A	131	GLU	-1	-0.802	-0.896	23.642	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	132	GLY	0	-0.025	-0.011	26.182	0.006	0.006	0.000	0.000	0.000	0.000
20	A	133	GLY	0	0.002	0.010	22.222	0.016	0.016	0.000	0.000	0.000	0.000
21	A	134	PRO	0	-0.021	-0.018	18.875	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	135	ALA	0	0.007	-0.006	21.121	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	136	PRO	0	-0.009	0.004	18.281	0.006	0.006	0.000	0.000	0.000	0.000
24	A	137	ASN	0	0.058	0.035	19.259	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	138	SER	0	0.001	-0.022	19.034	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	139	GLU	-1	-0.861	-0.897	19.682	-0.236	-0.236	0.000	0.000	0.000	0.000
27	A	140	VAL	0	-0.002	0.005	21.585	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	141	VAL	0	0.007	0.009	25.118	0.001	0.001	0.000	0.000	0.000	0.000
29	A	142	ARG	1	0.918	0.966	27.851	0.091	0.091	0.000	0.000	0.000	0.000
30	A	143	PRO	0	0.051	0.015	31.347	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	144	ASP	-1	-0.873	-0.935	33.927	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	145	GLY	0	-0.016	-0.012	34.465	0.004	0.004	0.000	0.000	0.000	0.000
33	A	146	PHE	0	-0.053	-0.022	29.753	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	147	GLN	0	0.031	0.019	28.948	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	148	SER	0	-0.047	-0.045	22.985	0.004	0.004	0.000	0.000	0.000	0.000
36	A	149	GLN	0	0.051	0.035	25.539	0.014	0.014	0.000	0.000	0.000	0.000
37	A	150	ARG	1	0.828	0.902	18.721	0.177	0.177	0.000	0.000	0.000	0.000
38	A	151	ILE	0	0.000	0.006	23.654	0.017	0.017	0.000	0.000	0.000	0.000
39	A	152	LEU	0	-0.015	-0.027	22.899	0.013	0.013	0.000	0.000	0.000	0.000
40	A	153	ASP	-1	-0.864	-0.919	26.105	-0.078	-0.078	0.000	0.000	0.000	0.000
41	A	154	TYR	0	-0.065	-0.061	28.222	0.008	0.008	0.000	0.000	0.000	0.000
42	A	155	ALA	0	-0.032	0.009	29.298	0.003	0.003	0.000	0.000	0.000	0.000
43	A	156	GLN	0	-0.025	-0.024	31.081	0.005	0.005	0.000	0.000	0.000	0.000
44	A	157	GLY	0	-0.007	-0.013	33.210	0.003	0.003	0.000	0.000	0.000	0.000
45	A	158	THR	0	-0.014	-0.015	32.512	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	159	ARG	1	0.769	0.868	34.495	0.032	0.032	0.000	0.000	0.000	0.000
47	A	160	PRO	0	-0.028	-0.008	33.299	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	161	LEU	0	-0.001	0.007	29.329	0.000	0.000	0.000	0.000	0.000	0.000
49	A	162	VAL	0	-0.020	-0.016	31.536	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	163	LEU	0	-0.017	0.000	26.842	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	164	ASN	0	0.010	-0.004	30.968	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	165	PHE	0	0.036	0.017	25.224	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	166	GLY	0	0.046	-0.004	30.243	0.005	0.005	0.000	0.000	0.000	0.000
54	A	167	SER	0	-0.028	-0.023	32.143	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	168	CYS	0	0.049	-0.011	34.101	0.008	0.008	0.000	0.000	0.000	0.000
56	A	169	THR	0	-0.059	-0.042	35.395	0.004	0.004	0.000	0.000	0.000	0.000
57	A	170	CYS	0	-0.016	0.004	33.206	0.000	0.000	0.000	0.000	0.000	0.000
58	A	171	PRO	0	0.038	0.007	36.206	0.005	0.005	0.000	0.000	0.000	0.000
59	A	172	PRO	0	0.035	0.017	36.559	0.006	0.006	0.000	0.000	0.000	0.000
60	A	173	PHE	0	0.011	0.006	34.175	0.006	0.006	0.000	0.000	0.000	0.000
61	A	174	MET	0	-0.018	0.014	37.098	0.005	0.005	0.000	0.000	0.000	0.000
62	A	175	ALA	0	-0.043	-0.010	40.330	0.006	0.006	0.000	0.000	0.000	0.000
63	A	176	ARG	1	0.776	0.872	33.591	0.110	0.110	0.000	0.000	0.000	0.000
64	A	177	MET	0	0.044	0.044	37.311	0.006	0.006	0.000	0.000	0.000	0.000
65	A	178	SER	0	0.037	0.011	41.269	0.004	0.004	0.000	0.000	0.000	0.000
66	A	179	ALA	0	-0.024	-0.024	42.883	0.004	0.004	0.000	0.000	0.000	0.000
67	A	180	PHE	0	0.032	0.010	35.729	0.003	0.003	0.000	0.000	0.000	0.000
68	A	181	GLN	0	0.054	0.010	39.840	0.005	0.005	0.000	0.000	0.000	0.000
69	A	182	ARG	1	0.896	0.942	43.013	0.055	0.055	0.000	0.000	0.000	0.000
70	A	183	LEU	0	-0.045	-0.018	39.967	0.004	0.004	0.000	0.000	0.000	0.000
71	A	184	VAL	0	0.064	0.047	39.704	0.003	0.003	0.000	0.000	0.000	0.000
72	A	185	THR	0	-0.030	-0.016	42.111	0.004	0.004	0.000	0.000	0.000	0.000
73	A	186	LYS	1	0.809	0.914	45.150	0.037	0.037	0.000	0.000	0.000	0.000
74	A	187	TYR	0	0.003	-0.025	41.584	0.003	0.003	0.000	0.000	0.000	0.000
75	A	188	GLN	0	0.050	0.048	41.545	0.001	0.001	0.000	0.000	0.000	0.000
76	A	189	ARG	1	0.891	0.961	42.378	0.018	0.018	0.000	0.000	0.000	0.000
77	A	190	ASP	-1	-0.833	-0.910	41.350	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	191	VAL	0	-0.016	0.001	36.564	0.001	0.001	0.000	0.000	0.000	0.000
79	A	192	ASP	-1	-0.775	-0.834	35.065	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	193	PHE	0	0.006	-0.018	35.184	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	194	LEU	0	-0.018	0.000	29.578	0.001	0.001	0.000	0.000	0.000	0.000
82	A	195	ILE	0	-0.006	-0.010	32.699	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	196	ILE	0	-0.028	-0.013	26.708	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	197	TYR	0	-0.002	-0.026	30.183	0.001	0.001	0.000	0.000	0.000	0.000
85	A	198	ILE	0	-0.049	-0.027	26.988	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	199	GLU	-1	-0.884	-0.945	26.050	-0.265	-0.265	0.000	0.000	0.000	0.000
87	A	200	GLU	-1	-0.701	-0.788	28.831	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	201	ALA	0	-0.032	-0.011	31.178	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	202	HIS	0	-0.033	-0.026	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	203	PRO	0	0.022	0.025	32.234	0.009	0.009	0.000	0.000	0.000	0.000
91	A	204	SER	0	0.005	-0.019	35.365	0.002	0.002	0.000	0.000	0.000	0.000
92	A	205	ASP	-1	-0.866	-0.930	35.184	-0.158	-0.158	0.000	0.000	0.000	0.000
93	A	206	GLY	0	0.007	0.021	34.328	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	207	TRP	0	-0.029	-0.021	32.068	0.010	0.010	0.000	0.000	0.000	0.000
95	A	208	VAL	0	-0.034	-0.020	35.828	0.008	0.008	0.000	0.000	0.000	0.000
96	A	209	THR	0	0.001	0.003	38.029	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	210	THR	0	-0.004	0.007	39.167	0.004	0.004	0.000	0.000	0.000	0.000
98	A	211	ASP	-1	-0.930	-0.964	41.257	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	212	SER	0	-0.020	-0.014	40.419	0.005	0.005	0.000	0.000	0.000	0.000
100	A	213	PRO	0	-0.021	-0.016	42.551	0.001	0.001	0.000	0.000	0.000	0.000
101	A	214	TYR	0	-0.047	-0.018	40.455	0.002	0.002	0.000	0.000	0.000	0.000
102	A	215	VAL	0	0.052	0.015	41.117	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	216	ILE	0	-0.014	-0.008	35.955	0.002	0.002	0.000	0.000	0.000	0.000
104	A	217	PRO	0	-0.010	0.010	35.997	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	218	GLN	0	0.001	-0.004	27.449	0.006	0.006	0.000	0.000	0.000	0.000
106	A	219	HIS	0	-0.064	-0.036	29.683	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	220	ARG	1	0.895	0.942	29.294	0.154	0.154	0.000	0.000	0.000	0.000
108	A	221	SER	0	-0.044	-0.048	28.676	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	222	LEU	0	0.069	0.015	26.645	0.003	0.003	0.000	0.000	0.000	0.000
110	A	223	GLU	-1	-0.841	-0.897	30.145	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	224	ASP	-1	-0.826	-0.897	32.521	-0.150	-0.150	0.000	0.000	0.000	0.000
112	A	225	ARG	1	0.782	0.877	25.354	0.235	0.235	0.000	0.000	0.000	0.000
113	A	226	VAL	0	-0.032	-0.020	32.441	0.009	0.009	0.000	0.000	0.000	0.000
114	A	227	SER	0	-0.041	-0.012	34.546	0.011	0.011	0.000	0.000	0.000	0.000
115	A	228	ALA	0	0.010	0.007	34.802	0.007	0.007	0.000	0.000	0.000	0.000
116	A	229	ALA	0	0.009	-0.007	34.215	0.006	0.006	0.000	0.000	0.000	0.000
117	A	230	ARG	1	0.877	0.933	36.289	0.105	0.105	0.000	0.000	0.000	0.000
118	A	231	VAL	0	0.008	0.021	39.636	0.006	0.006	0.000	0.000	0.000	0.000
119	A	232	LEU	0	-0.018	-0.017	36.587	0.005	0.005	0.000	0.000	0.000	0.000
120	A	233	GLN	0	-0.067	-0.042	37.989	0.002	0.002	0.000	0.000	0.000	0.000
121	A	234	GLN	0	0.001	0.025	41.145	0.004	0.004	0.000	0.000	0.000	0.000
122	A	235	GLY	0	-0.052	-0.018	43.648	0.005	0.005	0.000	0.000	0.000	0.000
123	A	236	ALA	0	-0.048	-0.043	41.540	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	237	PRO	0	0.020	0.011	42.617	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	238	GLY	0	0.012	0.000	41.560	0.002	0.002	0.000	0.000	0.000	0.000
126	A	239	CYS	0	-0.034	0.006	37.078	0.003	0.003	0.000	0.000	0.000	0.000
127	A	240	ALA	0	0.018	0.020	35.133	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	241	LEU	0	-0.002	-0.004	33.777	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	242	VAL	0	-0.009	0.000	28.741	0.002	0.002	0.000	0.000	0.000	0.000
130	A	243	LEU	0	-0.026	-0.011	29.019	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	244	ASP	-1	-0.704	-0.820	23.298	-0.266	-0.266	0.000	0.000	0.000	0.000
132	A	245	THR	0	0.005	-0.013	20.776	0.003	0.003	0.000	0.000	0.000	0.000
133	A	246	MET	0	0.035	0.017	23.771	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	247	ALA	0	-0.027	0.004	18.304	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	248	ASN	0	0.030	0.015	19.561	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	249	SER	0	0.016	0.023	18.528	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	250	SER	0	0.019	-0.020	19.188	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	251	SER	0	-0.018	-0.026	21.867	0.020	0.020	0.000	0.000	0.000	0.000
139	A	252	SER	0	-0.035	-0.019	17.584	0.002	0.002	0.000	0.000	0.000	0.000
140	A	253	ALA	0	-0.046	-0.008	17.792	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	254	TYR	0	0.006	-0.023	18.741	0.030	0.030	0.000	0.000	0.000	0.000
142	A	255	GLY	0	0.010	0.039	21.132	0.023	0.023	0.000	0.000	0.000	0.000
143	A	256	ALA	0	-0.067	-0.051	22.513	0.021	0.021	0.000	0.000	0.000	0.000
144	A	257	TYR	0	0.057	0.014	20.318	0.017	0.017	0.000	0.000	0.000	0.000
145	A	258	PHE	0	0.023	0.014	26.344	0.011	0.011	0.000	0.000	0.000	0.000
146	A	259	GLU	-1	-0.733	-0.857	30.050	-0.111	-0.111	0.000	0.000	0.000	0.000
147	A	260	ARG	1	0.797	0.924	24.679	0.147	0.147	0.000	0.000	0.000	0.000
148	A	261	LEU	0	-0.028	0.010	30.291	0.002	0.002	0.000	0.000	0.000	0.000
149	A	262	TYR	0	-0.007	-0.032	24.371	0.000	0.000	0.000	0.000	0.000	0.000
150	A	263	VAL	0	-0.012	0.005	30.074	0.003	0.003	0.000	0.000	0.000	0.000
151	A	264	ILE	0	-0.001	0.010	26.231	0.001	0.001	0.000	0.000	0.000	0.000
152	A	265	GLN	0	0.025	-0.007	29.028	0.001	0.001	0.000	0.000	0.000	0.000
153	A	266	SER	0	0.022	0.003	29.279	0.002	0.002	0.000	0.000	0.000	0.000
154	A	267	GLY	0	0.012	0.015	25.361	0.009	0.009	0.000	0.000	0.000	0.000
155	A	268	THR	0	-0.017	0.014	24.109	0.000	0.000	0.000	0.000	0.000	0.000
156	A	269	ILE	0	-0.036	-0.019	22.757	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	270	MET	0	-0.051	-0.025	26.703	0.009	0.009	0.000	0.000	0.000	0.000
158	A	271	TYR	0	-0.022	-0.037	29.986	0.001	0.001	0.000	0.000	0.000	0.000
159	A	272	GLN	0	-0.070	-0.062	23.907	0.000	0.000	0.000	0.000	0.000	0.000
160	A	273	GLY	0	0.021	0.028	29.087	0.005	0.005	0.000	0.000	0.000	0.000
161	A	274	GLY	0	0.026	0.018	29.687	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	275	ARG	1	0.822	0.892	27.443	0.153	0.153	0.000	0.000	0.000	0.000
163	A	276	GLY	0	0.028	0.006	31.566	0.007	0.007	0.000	0.000	0.000	0.000
164	A	277	PRO	0	-0.027	0.000	34.985	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	278	ASP	-1	-0.857	-0.935	37.309	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	279	GLY	0	-0.006	-0.015	38.848	0.005	0.005	0.000	0.000	0.000	0.000
167	A	280	TYR	0	0.017	-0.001	38.181	0.004	0.004	0.000	0.000	0.000	0.000
168	A	281	GLN	0	0.090	0.058	32.307	0.002	0.002	0.000	0.000	0.000	0.000
169	A	282	VAL	0	0.010	0.005	36.470	0.003	0.003	0.000	0.000	0.000	0.000
170	A	283	SER	0	-0.084	-0.048	39.011	0.005	0.005	0.000	0.000	0.000	0.000
171	A	284	GLU	-1	-0.824	-0.903	35.344	-0.065	-0.065	0.000	0.000	0.000	0.000
172	A	285	LEU	0	0.031	0.024	35.040	0.004	0.004	0.000	0.000	0.000	0.000
173	A	286	ARG	1	0.903	0.955	37.497	0.053	0.053	0.000	0.000	0.000	0.000
174	A	287	THR	0	0.002	-0.005	40.037	0.005	0.005	0.000	0.000	0.000	0.000
175	A	288	TRP	0	0.012	0.013	34.022	0.003	0.003	0.000	0.000	0.000	0.000
176	A	289	LEU	0	-0.016	-0.018	37.627	0.004	0.004	0.000	0.000	0.000	0.000
177	A	290	GLU	-1	-0.887	-0.959	40.215	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	291	ARG	1	0.861	0.928	40.644	0.020	0.020	0.000	0.000	0.000	0.000
179	A	292	TYR	0	0.061	0.039	38.002	0.004	0.004	0.000	0.000	0.000	0.000
180	A	293	ASP	-1	-0.799	-0.891	40.901	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	294	GLU	-1	-0.805	-0.883	44.051	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	295	GLN	0	-0.064	-0.033	39.910	0.000	0.000	0.000	0.000	0.000	0.000
183	A	296	LEU	0	-0.052	-0.011	41.279	0.003	0.003	0.000	0.000	0.000	0.000
184	A	297	HIS	1	0.692	0.825	45.051	0.016	0.016	0.000	0.000	0.000	0.000
185	A	298	GLY	0	0.042	0.043	48.299	0.001	0.001	0.000	0.000	0.000	0.000
186	A	299	THR	0	-0.034	-0.034	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	300	ARG	1	0.774	0.862	46.989	0.025	0.025	0.000	0.000	0.000	0.000
188	A	301	PRO	0	0.022	0.016	52.391	-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:114:GLY)