FMO DATABASE

FMODB ID: 53KRZ

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	OptH
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	-2015603.664183
FMO2-HF: Nuclear repulsion	1941314.361135
FMO2-HF: Total energy	-74289.303048
FMO2-MP2: Total energy	-74505.129167

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.
0.919	3.078	0.602	-0.948	-1.811	0

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 : 0.007 / q_NPA : -0.005

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	-0.771	-0.876	3.797	-0.817	0.049	-0.009	-0.276	-0.581	0.001
4	A	117	PRO	0	-0.030	-0.020	6.529	0.330	0.330	0.000	0.000	0.000	0.000
5	A	118	PHE	0	-0.041	-0.028	9.094	0.196	0.196	0.000	0.000	0.000	0.000
6	A	119	THR	0	-0.051	-0.019	9.750	0.149	0.149	0.000	0.000	0.000	0.000
7	A	120	GLY	0	-0.022	-0.007	9.016	0.147	0.147	0.000	0.000	0.000	0.000
8	A	121	GLN	0	0.012	-0.011	8.366	0.125	0.125	0.000	0.000	0.000	0.000
9	A	122	LYS	1	0.828	0.911	3.751	1.092	1.281	0.001	-0.063	-0.128	0.000
10	A	123	LEU	0	0.013	0.000	2.512	0.458	1.335	0.611	-0.568	-0.919	-0.001
11	A	124	ASP	-1	-0.854	-0.927	5.018	-0.979	-0.904	-0.001	-0.005	-0.068	0.000
12	A	125	PHE	0	-0.029	-0.012	3.925	-0.045	0.107	0.000	-0.036	-0.115	0.000
13	A	126	PHE	0	-0.031	0.000	8.971	0.198	0.198	0.000	0.000	0.000	0.000
14	A	127	LYS	1	0.898	0.954	12.006	0.237	0.237	0.000	0.000	0.000	0.000
15	A	128	GLN	0	0.020	0.004	15.312	0.039	0.039	0.000	0.000	0.000	0.000
16	A	129	ALA	0	0.058	0.032	18.208	0.018	0.018	0.000	0.000	0.000	0.000
17	A	130	HIS	0	-0.015	-0.016	20.007	0.009	0.009	0.000	0.000	0.000	0.000
18	A	131	GLU	-1	-0.796	-0.889	23.773	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	132	GLY	0	-0.023	-0.011	26.349	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	133	GLY	0	0.000	0.009	22.378	0.002	0.002	0.000	0.000	0.000	0.000
21	A	134	PRO	0	-0.023	-0.017	18.931	0.012	0.012	0.000	0.000	0.000	0.000
22	A	135	ALA	0	0.007	-0.002	21.225	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	136	PRO	0	-0.004	0.008	18.415	0.007	0.007	0.000	0.000	0.000	0.000
24	A	137	ASN	0	0.068	0.043	19.282	0.012	0.012	0.000	0.000	0.000	0.000
25	A	138	SER	0	-0.006	-0.018	18.981	0.003	0.003	0.000	0.000	0.000	0.000
26	A	139	GLU	-1	-0.916	-0.952	19.689	-0.079	-0.079	0.000	0.000	0.000	0.000
27	A	140	VAL	0	0.002	0.008	21.479	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	141	VAL	0	0.000	0.004	25.000	0.008	0.008	0.000	0.000	0.000	0.000
29	A	142	ARG	1	0.982	1.007	27.704	0.027	0.027	0.000	0.000	0.000	0.000
30	A	143	PRO	0	0.054	0.012	31.207	0.002	0.002	0.000	0.000	0.000	0.000
31	A	144	ASP	-1	-0.934	-0.969	33.771	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	145	GLY	0	-0.033	-0.025	34.279	0.002	0.002	0.000	0.000	0.000	0.000
33	A	146	PHE	0	-0.056	-0.023	29.467	0.002	0.002	0.000	0.000	0.000	0.000
34	A	147	GLN	0	0.017	0.009	28.760	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	148	SER	0	-0.041	-0.023	22.981	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	149	GLN	0	0.061	0.072	25.390	0.004	0.004	0.000	0.000	0.000	0.000
37	A	150	ARG	1	0.883	0.927	17.902	0.083	0.083	0.000	0.000	0.000	0.000
38	A	151	ILE	0	0.008	0.012	23.618	0.009	0.009	0.000	0.000	0.000	0.000
39	A	152	LEU	0	-0.017	-0.027	23.045	0.007	0.007	0.000	0.000	0.000	0.000
40	A	153	ASP	-1	-0.869	-0.916	26.121	-0.040	-0.040	0.000	0.000	0.000	0.000
41	A	154	TYR	0	-0.084	-0.101	28.186	0.007	0.007	0.000	0.000	0.000	0.000
42	A	155	ALA	0	-0.029	0.005	29.396	0.000	0.000	0.000	0.000	0.000	0.000
43	A	156	GLN	0	-0.032	-0.018	31.094	0.009	0.009	0.000	0.000	0.000	0.000
44	A	157	GLY	0	-0.006	-0.012	33.227	0.001	0.001	0.000	0.000	0.000	0.000
45	A	158	THR	0	-0.016	-0.016	32.574	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	159	ARG	1	0.775	0.866	34.574	0.038	0.038	0.000	0.000	0.000	0.000
47	A	160	PRO	0	-0.025	-0.004	33.378	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	161	LEU	0	0.008	0.013	29.178	0.004	0.004	0.000	0.000	0.000	0.000
49	A	162	VAL	0	-0.015	-0.016	31.574	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	163	LEU	0	-0.018	-0.003	26.734	0.003	0.003	0.000	0.000	0.000	0.000
51	A	164	ASN	0	0.002	-0.007	30.964	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	165	PHE	0	0.031	0.017	25.060	0.003	0.003	0.000	0.000	0.000	0.000
53	A	166	GLY	0	0.048	-0.005	30.194	0.000	0.000	0.000	0.000	0.000	0.000
54	A	167	SER	0	-0.004	0.016	32.071	0.003	0.003	0.000	0.000	0.000	0.000
55	A	168	CYS	0	0.048	-0.013	33.998	0.002	0.002	0.000	0.000	0.000	0.000
56	A	169	THR	0	-0.057	-0.035	35.326	0.001	0.001	0.000	0.000	0.000	0.000
57	A	170	CYS	0	0.011	0.030	33.999	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	171	PRO	0	0.028	-0.001	36.126	0.003	0.003	0.000	0.000	0.000	0.000
59	A	172	PRO	0	0.045	0.019	36.389	0.004	0.004	0.000	0.000	0.000	0.000
60	A	173	PHE	0	0.007	0.005	34.160	0.003	0.003	0.000	0.000	0.000	0.000
61	A	174	MET	0	-0.019	0.015	37.051	0.003	0.003	0.000	0.000	0.000	0.000
62	A	175	ALA	0	-0.042	-0.012	40.267	0.004	0.004	0.000	0.000	0.000	0.000
63	A	176	ARG	1	0.787	0.888	33.493	0.097	0.097	0.000	0.000	0.000	0.000
64	A	177	MET	0	0.063	0.047	37.517	0.002	0.002	0.000	0.000	0.000	0.000
65	A	178	SER	0	0.006	-0.009	41.227	0.002	0.002	0.000	0.000	0.000	0.000
66	A	179	ALA	0	-0.024	-0.021	42.812	0.002	0.002	0.000	0.000	0.000	0.000
67	A	180	PHE	0	0.029	0.009	35.953	0.001	0.001	0.000	0.000	0.000	0.000
68	A	181	GLN	0	0.053	0.014	39.799	0.003	0.003	0.000	0.000	0.000	0.000
69	A	182	ARG	1	0.915	0.952	42.987	0.049	0.049	0.000	0.000	0.000	0.000
70	A	183	LEU	0	-0.046	-0.019	39.921	0.002	0.002	0.000	0.000	0.000	0.000
71	A	184	VAL	0	0.063	0.048	39.703	0.001	0.001	0.000	0.000	0.000	0.000
72	A	185	THR	0	-0.022	-0.012	42.110	0.003	0.003	0.000	0.000	0.000	0.000
73	A	186	LYS	1	0.864	0.940	45.236	0.044	0.044	0.000	0.000	0.000	0.000
74	A	187	TYR	0	0.024	-0.012	41.654	0.001	0.001	0.000	0.000	0.000	0.000
75	A	188	GLN	0	0.064	0.048	41.561	0.000	0.000	0.000	0.000	0.000	0.000
76	A	189	ARG	1	0.887	0.961	42.399	0.031	0.031	0.000	0.000	0.000	0.000
77	A	190	ASP	-1	-0.819	-0.890	41.300	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	191	VAL	0	-0.025	-0.002	36.507	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	192	ASP	-1	-0.772	-0.846	35.082	-0.042	-0.042	0.000	0.000	0.000	0.000
80	A	193	PHE	0	0.005	-0.012	35.194	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	194	LEU	0	-0.023	-0.004	29.531	0.004	0.004	0.000	0.000	0.000	0.000
82	A	195	ILE	0	-0.019	-0.016	32.666	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	196	ILE	0	-0.014	-0.005	26.634	0.003	0.003	0.000	0.000	0.000	0.000
84	A	197	TYR	0	-0.013	-0.029	30.105	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	198	ILE	0	-0.049	-0.027	26.925	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	199	GLU	-1	-0.925	-0.967	25.989	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	200	GLU	-1	-0.709	-0.823	28.693	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	201	ALA	0	-0.047	-0.019	31.050	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	202	HIS	0	-0.039	-0.026	32.682	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	203	PRO	0	0.029	0.029	32.231	0.007	0.007	0.000	0.000	0.000	0.000
91	A	204	SER	0	0.005	-0.026	35.208	0.001	0.001	0.000	0.000	0.000	0.000
92	A	205	ASP	-1	-0.929	-0.960	34.698	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	206	GLY	0	0.021	0.028	34.156	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	207	TRP	0	-0.031	-0.022	31.867	0.006	0.006	0.000	0.000	0.000	0.000
95	A	208	VAL	0	-0.039	-0.022	35.747	0.005	0.005	0.000	0.000	0.000	0.000
96	A	209	THR	0	-0.006	0.000	37.899	0.001	0.001	0.000	0.000	0.000	0.000
97	A	210	THR	0	0.005	0.007	39.026	0.001	0.001	0.000	0.000	0.000	0.000
98	A	211	ASP	-1	-0.924	-0.960	41.133	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	212	SER	0	-0.007	-0.004	39.790	0.002	0.002	0.000	0.000	0.000	0.000
100	A	213	PRO	0	-0.022	-0.020	42.435	0.002	0.002	0.000	0.000	0.000	0.000
101	A	214	TYR	0	-0.041	-0.012	40.310	0.003	0.003	0.000	0.000	0.000	0.000
102	A	215	VAL	0	0.035	0.005	40.975	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	216	ILE	0	-0.030	-0.015	35.669	0.003	0.003	0.000	0.000	0.000	0.000
104	A	217	PRO	0	-0.004	0.012	35.930	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	218	GLN	0	0.036	0.014	27.516	0.004	0.004	0.000	0.000	0.000	0.000
106	A	219	HIS	0	-0.080	-0.042	29.473	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	220	ARG	1	0.962	0.971	29.077	0.063	0.063	0.000	0.000	0.000	0.000
108	A	221	SER	0	-0.017	-0.007	28.463	0.002	0.002	0.000	0.000	0.000	0.000
109	A	222	LEU	0	0.057	0.004	26.373	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	223	GLU	-1	-0.870	-0.938	29.937	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	224	ASP	-1	-0.845	-0.902	32.279	-0.065	-0.065	0.000	0.000	0.000	0.000
112	A	225	ARG	1	0.807	0.898	25.214	0.121	0.121	0.000	0.000	0.000	0.000
113	A	226	VAL	0	-0.028	-0.018	32.261	0.001	0.001	0.000	0.000	0.000	0.000
114	A	227	SER	0	-0.041	-0.011	34.372	0.003	0.003	0.000	0.000	0.000	0.000
115	A	228	ALA	0	0.025	0.015	34.662	0.002	0.002	0.000	0.000	0.000	0.000
116	A	229	ALA	0	0.009	-0.008	34.072	0.001	0.001	0.000	0.000	0.000	0.000
117	A	230	ARG	1	0.920	0.952	36.148	0.044	0.044	0.000	0.000	0.000	0.000
118	A	231	VAL	0	-0.003	0.022	39.487	0.003	0.003	0.000	0.000	0.000	0.000
119	A	232	LEU	0	-0.028	-0.020	36.377	0.001	0.001	0.000	0.000	0.000	0.000
120	A	233	GLN	0	-0.083	-0.049	38.364	0.003	0.003	0.000	0.000	0.000	0.000
121	A	234	GLN	0	0.006	0.030	41.032	0.004	0.004	0.000	0.000	0.000	0.000
122	A	235	GLY	0	-0.052	-0.020	43.529	0.002	0.002	0.000	0.000	0.000	0.000
123	A	236	ALA	0	-0.048	-0.041	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	237	PRO	0	0.018	0.013	42.531	0.000	0.000	0.000	0.000	0.000	0.000
125	A	238	GLY	0	0.017	0.000	41.470	0.000	0.000	0.000	0.000	0.000	0.000
126	A	239	CYS	0	-0.033	0.010	36.810	0.000	0.000	0.000	0.000	0.000	0.000
127	A	240	ALA	0	0.015	0.013	35.064	0.001	0.001	0.000	0.000	0.000	0.000
128	A	241	LEU	0	0.004	0.001	33.517	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	242	VAL	0	-0.008	-0.001	28.669	0.005	0.005	0.000	0.000	0.000	0.000
130	A	243	LEU	0	-0.028	-0.012	28.834	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	244	ASP	-1	-0.686	-0.816	23.277	-0.165	-0.165	0.000	0.000	0.000	0.000
132	A	245	THR	0	0.000	-0.006	20.600	0.006	0.006	0.000	0.000	0.000	0.000
133	A	246	MET	0	0.021	0.015	23.607	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	247	ALA	0	-0.030	0.004	18.059	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	248	ASN	0	0.024	0.005	19.400	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	249	SER	0	0.019	0.005	18.415	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	250	SER	0	0.016	-0.022	19.111	-0.024	-0.024	0.000	0.000	0.000	0.000
138	A	251	SER	0	-0.025	-0.028	21.797	0.000	0.000	0.000	0.000	0.000	0.000
139	A	252	SER	0	-0.015	0.006	17.420	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	253	ALA	0	-0.046	-0.010	17.796	-0.020	-0.020	0.000	0.000	0.000	0.000
141	A	254	TYR	0	0.003	-0.029	18.728	0.001	0.001	0.000	0.000	0.000	0.000
142	A	255	GLY	0	0.016	0.040	21.125	0.012	0.012	0.000	0.000	0.000	0.000
143	A	256	ALA	0	-0.070	-0.050	22.518	0.016	0.016	0.000	0.000	0.000	0.000
144	A	257	TYR	0	0.071	0.017	20.092	0.019	0.019	0.000	0.000	0.000	0.000
145	A	258	PHE	0	0.002	0.002	26.285	0.003	0.003	0.000	0.000	0.000	0.000
146	A	259	GLU	-1	-0.768	-0.887	29.988	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	260	ARG	1	0.785	0.901	24.912	0.160	0.160	0.000	0.000	0.000	0.000
148	A	261	LEU	0	-0.023	0.002	30.288	0.006	0.006	0.000	0.000	0.000	0.000
149	A	262	TYR	0	0.006	-0.021	24.409	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	263	VAL	0	-0.009	0.005	30.117	0.008	0.008	0.000	0.000	0.000	0.000
151	A	264	ILE	0	0.005	0.011	26.388	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	265	GLN	0	0.012	-0.013	29.127	0.005	0.005	0.000	0.000	0.000	0.000
153	A	266	SER	0	0.016	0.001	29.383	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	267	GLY	0	0.008	0.012	25.453	0.001	0.001	0.000	0.000	0.000	0.000
155	A	268	THR	0	-0.011	0.016	24.212	-0.014	-0.014	0.000	0.000	0.000	0.000
156	A	269	ILE	0	-0.028	-0.019	23.005	0.007	0.007	0.000	0.000	0.000	0.000
157	A	270	MET	0	-0.052	-0.025	26.809	0.000	0.000	0.000	0.000	0.000	0.000
158	A	271	TYR	0	-0.039	-0.038	30.083	0.003	0.003	0.000	0.000	0.000	0.000
159	A	272	GLN	0	-0.085	-0.066	24.077	0.001	0.001	0.000	0.000	0.000	0.000
160	A	273	GLY	0	0.025	0.025	29.170	0.003	0.003	0.000	0.000	0.000	0.000
161	A	274	GLY	0	0.038	0.026	29.748	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	275	ARG	1	0.843	0.907	26.887	0.156	0.156	0.000	0.000	0.000	0.000
163	A	276	GLY	0	0.030	0.006	31.621	0.002	0.002	0.000	0.000	0.000	0.000
164	A	277	PRO	0	-0.026	-0.001	35.041	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	278	ASP	-1	-0.846	-0.925	37.198	-0.094	-0.094	0.000	0.000	0.000	0.000
166	A	279	GLY	0	-0.010	-0.019	38.865	0.004	0.004	0.000	0.000	0.000	0.000
167	A	280	TYR	0	0.020	0.002	38.252	0.004	0.004	0.000	0.000	0.000	0.000
168	A	281	GLN	0	0.091	0.070	32.101	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	282	VAL	0	0.011	0.008	36.518	0.002	0.002	0.000	0.000	0.000	0.000
170	A	283	SER	0	-0.101	-0.055	39.046	0.004	0.004	0.000	0.000	0.000	0.000
171	A	284	GLU	-1	-0.827	-0.917	35.311	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	285	LEU	0	0.025	0.021	35.097	0.002	0.002	0.000	0.000	0.000	0.000
173	A	286	ARG	1	0.909	0.954	37.561	0.060	0.060	0.000	0.000	0.000	0.000
174	A	287	THR	0	0.026	0.018	40.288	0.004	0.004	0.000	0.000	0.000	0.000
175	A	288	TRP	0	0.022	0.012	34.566	0.004	0.004	0.000	0.000	0.000	0.000
176	A	289	LEU	0	-0.016	-0.023	37.843	0.003	0.003	0.000	0.000	0.000	0.000
177	A	290	GLU	-1	-0.993	-0.995	40.293	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	291	ARG	1	0.970	0.987	40.790	0.056	0.056	0.000	0.000	0.000	0.000
179	A	292	TYR	0	0.031	0.027	38.567	0.003	0.003	0.000	0.000	0.000	0.000
180	A	293	ASP	-1	-0.799	-0.907	41.009	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	294	GLU	-1	-0.867	-0.916	44.144	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	295	GLN	0	-0.066	-0.035	39.885	0.001	0.001	0.000	0.000	0.000	0.000
183	A	296	LEU	0	-0.054	-0.010	41.414	0.003	0.003	0.000	0.000	0.000	0.000
184	A	297	HIS	1	0.694	0.816	45.163	0.036	0.036	0.000	0.000	0.000	0.000
185	A	298	GLY	0	0.035	0.037	48.410	0.002	0.002	0.000	0.000	0.000	0.000
186	A	299	THR	0	-0.038	-0.042	49.752	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	300	ARG	1	0.770	0.869	47.296	0.039	0.039	0.000	0.000	0.000	0.000
188	A	301	PRO	0	0.021	0.016	52.484	-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)