FMO DATABASE

FMODB ID: VR1K1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2020592.430988
FMO2-HF: Nuclear repulsion	1946301.992679
FMO2-HF: Total energy	-74290.438309
FMO2-MP2: Total energy	-74506.100682

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.
1.083	3.46	1.309	-1.52	-2.166	0.001

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 : 0.056 / 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	116	ASP	-1	-0.767	-0.878	3.866	-1.004	0.399	-0.009	-0.699	-0.695	0.002
4	A	117	PRO	0	-0.053	-0.026	6.768	0.158	0.158	0.000	0.000	0.000	0.000
5	A	118	PHE	0	-0.045	-0.025	9.162	0.212	0.212	0.000	0.000	0.000	0.000
6	A	119	THR	0	-0.016	-0.013	10.700	0.170	0.170	0.000	0.000	0.000	0.000
7	A	120	GLY	0	-0.004	0.011	9.399	0.109	0.109	0.000	0.000	0.000	0.000
8	A	121	GLN	0	-0.028	-0.032	8.381	0.180	0.180	0.000	0.000	0.000	0.000
9	A	122	LYS	1	0.794	0.884	4.598	1.603	1.683	-0.001	-0.034	-0.045	0.000
10	A	123	LEU	0	0.010	0.025	2.407	0.908	1.547	1.317	-0.745	-1.211	-0.001
11	A	124	ASP	-1	-0.841	-0.916	4.811	-1.438	-1.383	-0.001	-0.006	-0.048	0.000
12	A	125	PHE	0	0.005	-0.009	3.408	0.189	0.389	0.003	-0.036	-0.167	0.000
13	A	126	PHE	0	-0.033	-0.005	8.900	0.202	0.202	0.000	0.000	0.000	0.000
14	A	127	LYS	1	0.875	0.942	12.059	0.087	0.087	0.000	0.000	0.000	0.000
15	A	128	GLN	0	0.033	0.017	15.131	0.029	0.029	0.000	0.000	0.000	0.000
16	A	129	ALA	0	0.064	0.045	17.861	0.040	0.040	0.000	0.000	0.000	0.000
17	A	130	HIS	0	-0.024	-0.010	19.134	0.025	0.025	0.000	0.000	0.000	0.000
18	A	131	GLU	-1	-0.796	-0.905	23.438	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	132	GLY	0	-0.024	-0.010	25.724	0.004	0.004	0.000	0.000	0.000	0.000
20	A	133	GLY	0	0.009	0.016	22.204	0.014	0.014	0.000	0.000	0.000	0.000
21	A	134	PRO	0	-0.032	-0.019	18.968	0.001	0.001	0.000	0.000	0.000	0.000
22	A	135	ALA	0	0.020	-0.004	21.029	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	136	PRO	0	-0.013	-0.001	18.396	0.003	0.003	0.000	0.000	0.000	0.000
24	A	137	ASN	0	0.050	0.037	19.687	0.000	0.000	0.000	0.000	0.000	0.000
25	A	138	SER	0	-0.014	-0.032	19.199	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	139	GLU	-1	-0.827	-0.872	19.660	-0.249	-0.249	0.000	0.000	0.000	0.000
27	A	140	VAL	0	0.001	0.013	21.746	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	141	VAL	0	0.000	0.002	25.322	0.001	0.001	0.000	0.000	0.000	0.000
29	A	142	ARG	1	0.926	0.963	27.915	0.097	0.097	0.000	0.000	0.000	0.000
30	A	143	PRO	0	0.041	0.006	31.487	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	144	ASP	-1	-0.861	-0.914	34.278	-0.091	-0.091	0.000	0.000	0.000	0.000
32	A	145	GLY	0	-0.003	-0.012	34.506	0.005	0.005	0.000	0.000	0.000	0.000
33	A	146	PHE	0	-0.044	-0.022	29.679	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	147	GLN	0	0.046	0.030	28.815	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	148	SER	0	-0.044	-0.037	22.812	0.003	0.003	0.000	0.000	0.000	0.000
36	A	149	GLN	0	0.042	0.029	25.495	0.017	0.017	0.000	0.000	0.000	0.000
37	A	150	ARG	1	0.812	0.882	19.239	0.196	0.196	0.000	0.000	0.000	0.000
38	A	151	ILE	0	-0.003	0.007	23.924	0.017	0.017	0.000	0.000	0.000	0.000
39	A	152	LEU	0	-0.001	-0.021	23.204	0.014	0.014	0.000	0.000	0.000	0.000
40	A	153	ASP	-1	-0.866	-0.922	25.916	-0.100	-0.100	0.000	0.000	0.000	0.000
41	A	154	TYR	0	-0.056	-0.045	28.386	0.010	0.010	0.000	0.000	0.000	0.000
42	A	155	ALA	0	-0.011	0.001	29.400	0.004	0.004	0.000	0.000	0.000	0.000
43	A	156	GLN	0	-0.025	-0.020	31.251	0.008	0.008	0.000	0.000	0.000	0.000
44	A	157	GLY	0	-0.016	-0.016	32.637	0.005	0.005	0.000	0.000	0.000	0.000
45	A	158	THR	0	-0.031	-0.021	32.147	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	159	ARG	1	0.778	0.870	34.513	0.042	0.042	0.000	0.000	0.000	0.000
47	A	160	PRO	0	-0.045	-0.013	33.325	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	161	LEU	0	0.006	0.007	29.549	0.001	0.001	0.000	0.000	0.000	0.000
49	A	162	VAL	0	-0.013	-0.016	31.541	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	163	LEU	0	-0.018	0.002	27.036	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	164	ASN	0	0.003	-0.008	31.178	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	165	PHE	0	0.050	0.025	25.558	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	166	GLY	0	0.059	0.000	30.477	0.005	0.005	0.000	0.000	0.000	0.000
54	A	167	SER	0	-0.024	-0.025	32.408	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	168	CYS	0	0.050	-0.005	34.484	0.007	0.007	0.000	0.000	0.000	0.000
56	A	169	THR	0	-0.058	-0.041	35.523	0.004	0.004	0.000	0.000	0.000	0.000
57	A	170	CYS	0	-0.024	-0.012	33.513	0.000	0.000	0.000	0.000	0.000	0.000
58	A	171	PRO	0	0.040	0.013	36.531	0.005	0.005	0.000	0.000	0.000	0.000
59	A	172	PRO	0	0.018	0.007	36.604	0.006	0.006	0.000	0.000	0.000	0.000
60	A	173	PHE	0	0.002	0.005	34.447	0.005	0.005	0.000	0.000	0.000	0.000
61	A	174	MET	0	-0.008	0.017	37.172	0.005	0.005	0.000	0.000	0.000	0.000
62	A	175	ALA	0	-0.028	-0.006	40.378	0.006	0.006	0.000	0.000	0.000	0.000
63	A	176	ARG	1	0.764	0.861	33.557	0.120	0.120	0.000	0.000	0.000	0.000
64	A	177	MET	0	0.028	0.041	37.348	0.006	0.006	0.000	0.000	0.000	0.000
65	A	178	SER	0	0.032	0.006	41.336	0.004	0.004	0.000	0.000	0.000	0.000
66	A	179	ALA	0	-0.021	-0.022	43.139	0.004	0.004	0.000	0.000	0.000	0.000
67	A	180	PHE	0	0.025	0.012	36.005	0.003	0.003	0.000	0.000	0.000	0.000
68	A	181	GLN	0	0.062	0.008	40.110	0.005	0.005	0.000	0.000	0.000	0.000
69	A	182	ARG	1	0.910	0.961	43.239	0.061	0.061	0.000	0.000	0.000	0.000
70	A	183	LEU	0	-0.047	-0.018	40.087	0.004	0.004	0.000	0.000	0.000	0.000
71	A	184	VAL	0	0.039	0.019	39.693	0.003	0.003	0.000	0.000	0.000	0.000
72	A	185	THR	0	-0.029	-0.027	42.107	0.004	0.004	0.000	0.000	0.000	0.000
73	A	186	LYS	1	0.817	0.921	45.308	0.045	0.045	0.000	0.000	0.000	0.000
74	A	187	TYR	0	0.015	-0.015	41.735	0.003	0.003	0.000	0.000	0.000	0.000
75	A	188	GLN	0	0.035	0.030	41.864	0.001	0.001	0.000	0.000	0.000	0.000
76	A	189	ARG	1	0.909	0.979	42.820	0.025	0.025	0.000	0.000	0.000	0.000
77	A	190	ASP	-1	-0.844	-0.919	41.711	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	191	VAL	0	-0.021	-0.008	36.813	0.001	0.001	0.000	0.000	0.000	0.000
79	A	192	ASP	-1	-0.766	-0.827	35.412	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	193	PHE	0	-0.013	-0.024	35.350	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	194	LEU	0	-0.009	0.008	29.805	0.002	0.002	0.000	0.000	0.000	0.000
82	A	195	ILE	0	-0.017	-0.018	32.845	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	196	ILE	0	-0.028	-0.016	27.056	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	197	TYR	0	-0.007	-0.025	30.526	0.001	0.001	0.000	0.000	0.000	0.000
85	A	198	ILE	0	-0.043	-0.015	27.293	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	199	GLU	-1	-0.822	-0.905	26.533	-0.257	-0.257	0.000	0.000	0.000	0.000
87	A	200	GLU	-1	-0.723	-0.789	29.259	-0.140	-0.140	0.000	0.000	0.000	0.000
88	A	201	ALA	0	-0.029	-0.007	31.643	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	202	HIS	0	-0.022	-0.019	33.081	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	203	PRO	0	0.008	0.017	32.570	0.008	0.008	0.000	0.000	0.000	0.000
91	A	204	SER	0	0.014	-0.017	35.693	0.001	0.001	0.000	0.000	0.000	0.000
92	A	205	ASP	-1	-0.848	-0.909	35.596	-0.155	-0.155	0.000	0.000	0.000	0.000
93	A	206	GLY	0	0.007	0.014	34.605	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	207	TRP	0	-0.033	-0.032	32.305	0.012	0.012	0.000	0.000	0.000	0.000
95	A	208	VAL	0	-0.045	-0.009	35.701	0.007	0.007	0.000	0.000	0.000	0.000
96	A	209	THR	0	0.003	-0.002	38.073	0.000	0.000	0.000	0.000	0.000	0.000
97	A	210	THR	0	0.002	0.002	39.666	0.003	0.003	0.000	0.000	0.000	0.000
98	A	211	ASP	-1	-0.917	-0.957	41.875	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	212	SER	0	-0.033	-0.018	40.830	0.005	0.005	0.000	0.000	0.000	0.000
100	A	213	PRO	0	-0.021	-0.012	42.956	0.001	0.001	0.000	0.000	0.000	0.000
101	A	214	TYR	0	-0.027	-0.012	40.766	0.003	0.003	0.000	0.000	0.000	0.000
102	A	215	VAL	0	0.041	0.015	40.970	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	216	ILE	0	-0.007	-0.007	36.621	0.002	0.002	0.000	0.000	0.000	0.000
104	A	217	PRO	0	-0.017	0.005	36.287	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	218	GLN	0	-0.033	-0.038	28.181	0.006	0.006	0.000	0.000	0.000	0.000
106	A	219	HIS	0	-0.074	-0.031	29.864	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	220	ARG	1	0.856	0.918	29.223	0.151	0.151	0.000	0.000	0.000	0.000
108	A	221	SER	0	-0.051	-0.056	28.748	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	222	LEU	0	0.051	0.009	27.028	0.002	0.002	0.000	0.000	0.000	0.000
110	A	223	GLU	-1	-0.835	-0.895	30.480	-0.148	-0.148	0.000	0.000	0.000	0.000
111	A	224	ASP	-1	-0.804	-0.884	32.663	-0.152	-0.152	0.000	0.000	0.000	0.000
112	A	225	ARG	1	0.801	0.878	25.755	0.240	0.240	0.000	0.000	0.000	0.000
113	A	226	VAL	0	-0.028	-0.013	32.673	0.007	0.007	0.000	0.000	0.000	0.000
114	A	227	SER	0	-0.039	-0.005	34.793	0.011	0.011	0.000	0.000	0.000	0.000
115	A	228	ALA	0	0.007	0.001	35.097	0.007	0.007	0.000	0.000	0.000	0.000
116	A	229	ALA	0	0.017	0.001	34.439	0.005	0.005	0.000	0.000	0.000	0.000
117	A	230	ARG	1	0.848	0.905	36.527	0.109	0.109	0.000	0.000	0.000	0.000
118	A	231	VAL	0	-0.022	0.003	39.898	0.007	0.007	0.000	0.000	0.000	0.000
119	A	232	LEU	0	0.011	0.006	37.010	0.004	0.004	0.000	0.000	0.000	0.000
120	A	233	GLN	0	-0.048	-0.029	37.903	0.002	0.002	0.000	0.000	0.000	0.000
121	A	234	GLN	0	-0.030	-0.005	41.384	0.007	0.007	0.000	0.000	0.000	0.000
122	A	235	GLY	0	-0.032	-0.012	43.935	0.005	0.005	0.000	0.000	0.000	0.000
123	A	236	ALA	0	-0.055	-0.043	41.751	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	237	PRO	0	0.027	0.016	42.664	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	238	GLY	0	0.026	0.005	42.744	0.003	0.003	0.000	0.000	0.000	0.000
126	A	239	CYS	0	-0.043	0.005	37.760	0.001	0.001	0.000	0.000	0.000	0.000
127	A	240	ALA	0	0.005	0.017	35.559	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	241	LEU	0	-0.005	-0.007	34.193	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	242	VAL	0	-0.022	-0.002	28.985	0.002	0.002	0.000	0.000	0.000	0.000
130	A	243	LEU	0	0.012	0.013	29.165	0.000	0.000	0.000	0.000	0.000	0.000
131	A	244	ASP	-1	-0.720	-0.831	23.713	-0.279	-0.279	0.000	0.000	0.000	0.000
132	A	245	THR	0	-0.017	-0.020	20.999	0.004	0.004	0.000	0.000	0.000	0.000
133	A	246	MET	0	0.026	0.012	24.146	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	247	ALA	0	-0.016	0.004	18.540	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	248	ASN	0	0.021	0.008	19.828	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	249	SER	0	0.021	0.033	18.903	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	250	SER	0	0.018	-0.016	19.472	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	251	SER	0	-0.040	-0.044	22.148	0.018	0.018	0.000	0.000	0.000	0.000
139	A	252	SER	0	-0.032	-0.019	17.916	0.001	0.001	0.000	0.000	0.000	0.000
140	A	253	ALA	0	-0.040	-0.010	17.926	0.001	0.001	0.000	0.000	0.000	0.000
141	A	254	TYR	0	0.018	-0.018	18.890	0.027	0.027	0.000	0.000	0.000	0.000
142	A	255	GLY	0	0.014	0.034	21.233	0.023	0.023	0.000	0.000	0.000	0.000
143	A	256	ALA	0	-0.061	-0.045	22.645	0.023	0.023	0.000	0.000	0.000	0.000
144	A	257	TYR	0	0.063	0.015	20.592	0.021	0.021	0.000	0.000	0.000	0.000
145	A	258	PHE	0	0.026	0.020	26.553	0.011	0.011	0.000	0.000	0.000	0.000
146	A	259	GLU	-1	-0.727	-0.847	30.086	-0.121	-0.121	0.000	0.000	0.000	0.000
147	A	260	ARG	1	0.791	0.913	24.781	0.160	0.160	0.000	0.000	0.000	0.000
148	A	261	LEU	0	-0.019	0.007	30.501	0.004	0.004	0.000	0.000	0.000	0.000
149	A	262	TYR	0	0.008	-0.027	24.459	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	263	VAL	0	-0.035	-0.006	30.304	0.004	0.004	0.000	0.000	0.000	0.000
151	A	264	ILE	0	0.011	0.018	26.266	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	265	GLN	0	0.024	-0.014	29.046	0.002	0.002	0.000	0.000	0.000	0.000
153	A	266	SER	0	0.024	0.006	29.108	0.000	0.000	0.000	0.000	0.000	0.000
154	A	267	GLY	0	0.019	0.022	25.421	0.008	0.008	0.000	0.000	0.000	0.000
155	A	268	THR	0	-0.033	-0.002	24.135	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	269	ILE	0	-0.031	-0.013	22.852	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	270	MET	0	-0.045	-0.024	26.763	0.008	0.008	0.000	0.000	0.000	0.000
158	A	271	TYR	0	-0.026	-0.047	30.051	0.003	0.003	0.000	0.000	0.000	0.000
159	A	272	GLN	0	-0.050	-0.055	23.886	0.001	0.001	0.000	0.000	0.000	0.000
160	A	273	GLY	0	0.020	0.023	29.112	0.004	0.004	0.000	0.000	0.000	0.000
161	A	274	GLY	0	0.034	0.031	29.821	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	275	ARG	1	0.790	0.890	27.246	0.163	0.163	0.000	0.000	0.000	0.000
163	A	276	GLY	0	0.038	0.006	31.664	0.005	0.005	0.000	0.000	0.000	0.000
164	A	277	PRO	0	-0.018	0.008	35.205	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	278	ASP	-1	-0.870	-0.946	37.442	-0.107	-0.107	0.000	0.000	0.000	0.000
166	A	279	GLY	0	0.013	-0.001	38.648	0.006	0.006	0.000	0.000	0.000	0.000
167	A	280	TYR	0	-0.003	0.004	37.857	0.003	0.003	0.000	0.000	0.000	0.000
168	A	281	GLN	0	0.067	0.041	32.445	0.003	0.003	0.000	0.000	0.000	0.000
169	A	282	VAL	0	-0.008	-0.005	36.339	0.003	0.003	0.000	0.000	0.000	0.000
170	A	283	SER	0	-0.097	-0.061	39.085	0.006	0.006	0.000	0.000	0.000	0.000
171	A	284	GLU	-1	-0.785	-0.867	34.862	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	285	LEU	0	0.043	0.024	35.101	0.004	0.004	0.000	0.000	0.000	0.000
173	A	286	ARG	1	0.889	0.957	37.344	0.061	0.061	0.000	0.000	0.000	0.000
174	A	287	THR	0	0.009	-0.007	39.802	0.005	0.005	0.000	0.000	0.000	0.000
175	A	288	TRP	0	-0.011	-0.004	33.842	0.004	0.004	0.000	0.000	0.000	0.000
176	A	289	LEU	0	-0.005	-0.009	37.923	0.004	0.004	0.000	0.000	0.000	0.000
177	A	290	GLU	-1	-0.853	-0.934	40.243	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	291	ARG	1	0.840	0.911	40.648	0.030	0.030	0.000	0.000	0.000	0.000
179	A	292	TYR	0	0.072	0.041	37.490	0.004	0.004	0.000	0.000	0.000	0.000
180	A	293	ASP	-1	-0.791	-0.883	40.794	-0.028	-0.028	0.000	0.000	0.000	0.000
181	A	294	GLU	-1	-0.800	-0.864	43.994	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	295	GLN	0	-0.053	-0.035	39.421	0.000	0.000	0.000	0.000	0.000	0.000
183	A	296	LEU	0	-0.015	0.012	41.035	0.003	0.003	0.000	0.000	0.000	0.000
184	A	297	HIS	1	0.669	0.823	44.800	0.025	0.025	0.000	0.000	0.000	0.000
185	A	298	GLY	0	0.040	0.040	48.130	0.001	0.001	0.000	0.000	0.000	0.000
186	A	299	THR	0	-0.034	-0.050	49.600	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	300	ARG	1	0.749	0.841	46.671	0.034	0.034	0.000	0.000	0.000	0.000
188	A	301	PRO	0	-0.001	0.011	52.028	-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)