FMO DATABASE

FMODB ID: JLG59

Calculation Name: 1I6A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1I6A

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACQ4

Base Structure: X-ray

Registration Date: 2023-09-20

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	211
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2426345.31916
FMO2-HF: Nuclear repulsion	2342713.052182
FMO2-HF: Total energy	-83632.266977
FMO2-MP2: Total energy	-83872.815506

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:87:GLU)

Summations of interaction energy for fragment #1(A:87:GLU)

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.
-48.387	-48.922	18.214	-9.537	-8.139	0.081

Interaction energy analysis for fragmet #1(A:87:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.872 / q_NPA : -0.938

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	89	MET	0	-0.036	0.005	3.420	-7.991	-5.407	-0.007	-1.230	-1.346	0.005
4	A	90	SER	0	0.014	0.007	2.064	0.837	0.598	4.605	-2.086	-2.279	-0.006
5	A	91	GLY	0	0.010	0.016	4.376	-2.545	-2.466	-0.001	-0.026	-0.052	0.000
6	A	92	PRO	0	-0.003	-0.008	7.181	0.129	0.129	0.000	0.000	0.000	0.000
7	A	93	LEU	0	-0.002	0.014	10.206	0.321	0.321	0.000	0.000	0.000	0.000
8	A	94	HIS	1	0.814	0.900	12.595	-16.031	-16.031	0.000	0.000	0.000	0.000
9	A	95	ILE	0	0.049	0.013	14.497	-0.025	-0.025	0.000	0.000	0.000	0.000
10	A	96	GLY	0	0.000	0.005	18.352	-0.377	-0.377	0.000	0.000	0.000	0.000
11	A	97	LEU	0	-0.005	0.003	21.382	0.259	0.259	0.000	0.000	0.000	0.000
12	A	98	ILE	0	0.056	0.034	24.598	-0.258	-0.258	0.000	0.000	0.000	0.000
13	A	99	PRO	0	0.029	-0.005	28.320	0.161	0.161	0.000	0.000	0.000	0.000
14	A	100	THR	0	-0.050	-0.028	30.598	0.102	0.102	0.000	0.000	0.000	0.000
15	A	101	VAL	0	0.010	0.011	25.777	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	102	GLY	0	0.011	0.012	25.173	0.201	0.201	0.000	0.000	0.000	0.000
17	A	103	PRO	0	0.018	0.002	25.716	0.380	0.380	0.000	0.000	0.000	0.000
18	A	104	TYR	0	-0.071	-0.064	28.051	0.072	0.072	0.000	0.000	0.000	0.000
19	A	105	LEU	0	0.033	0.027	23.043	0.090	0.090	0.000	0.000	0.000	0.000
20	A	106	LEU	0	0.010	0.005	20.649	0.621	0.621	0.000	0.000	0.000	0.000
21	A	107	PRO	0	-0.022	-0.006	21.958	0.695	0.695	0.000	0.000	0.000	0.000
22	A	108	HIS	0	0.002	0.004	23.666	0.492	0.492	0.000	0.000	0.000	0.000
23	A	109	ILE	0	0.010	-0.007	18.881	0.538	0.538	0.000	0.000	0.000	0.000
24	A	110	ILE	0	0.014	0.013	17.445	1.050	1.050	0.000	0.000	0.000	0.000
25	A	111	PRO	0	-0.001	-0.006	16.731	1.131	1.131	0.000	0.000	0.000	0.000
26	A	112	MET	0	0.018	0.027	16.191	1.323	1.323	0.000	0.000	0.000	0.000
27	A	113	LEU	0	0.043	0.015	13.457	1.740	1.740	0.000	0.000	0.000	0.000
28	A	114	HIS	0	-0.008	-0.004	12.123	2.800	2.800	0.000	0.000	0.000	0.000
29	A	115	GLN	0	-0.063	-0.031	12.396	1.472	1.472	0.000	0.000	0.000	0.000
30	A	116	THR	0	-0.041	-0.024	10.625	1.537	1.537	0.000	0.000	0.000	0.000
31	A	117	PHE	0	-0.040	-0.032	7.551	3.825	3.825	0.000	0.000	0.000	0.000
32	A	118	PRO	0	0.029	0.016	7.695	-0.495	-0.495	0.000	0.000	0.000	0.000
33	A	119	LYS	1	0.846	0.922	1.749	-120.054	-123.113	13.618	-6.171	-4.388	0.082
34	A	120	LEU	0	-0.021	0.002	6.752	-0.526	-0.526	0.000	0.000	0.000	0.000
35	A	121	GLU	-1	-0.876	-0.907	8.212	18.373	18.373	0.000	0.000	0.000	0.000
36	A	122	MET	0	-0.017	-0.020	11.358	-0.463	-0.463	0.000	0.000	0.000	0.000
37	A	123	TYR	0	-0.086	-0.056	13.983	-1.214	-1.214	0.000	0.000	0.000	0.000
38	A	124	LEU	0	0.008	-0.003	17.230	0.041	0.041	0.000	0.000	0.000	0.000
39	A	125	HIS	0	0.011	0.011	19.873	0.076	0.076	0.000	0.000	0.000	0.000
40	A	126	GLU	-1	-0.838	-0.925	23.140	11.100	11.100	0.000	0.000	0.000	0.000
41	A	127	ALA	0	-0.043	-0.029	26.503	-0.270	-0.270	0.000	0.000	0.000	0.000
42	A	128	GLN	0	0.056	0.023	29.028	0.104	0.104	0.000	0.000	0.000	0.000
43	A	129	THR	0	0.032	-0.023	29.556	0.333	0.333	0.000	0.000	0.000	0.000
44	A	130	HIS	0	0.027	0.015	29.524	0.374	0.374	0.000	0.000	0.000	0.000
45	A	131	GLN	0	-0.019	-0.019	29.671	0.098	0.098	0.000	0.000	0.000	0.000
46	A	132	LEU	0	-0.014	-0.003	24.425	0.289	0.289	0.000	0.000	0.000	0.000
47	A	133	LEU	0	0.033	0.017	25.192	0.420	0.420	0.000	0.000	0.000	0.000
48	A	134	ALA	0	0.022	0.025	26.710	0.100	0.100	0.000	0.000	0.000	0.000
49	A	135	GLN	0	-0.043	-0.026	23.927	0.299	0.299	0.000	0.000	0.000	0.000
50	A	136	LEU	0	0.001	0.025	20.302	0.463	0.463	0.000	0.000	0.000	0.000
51	A	137	ASP	-1	-0.902	-0.952	22.247	10.979	10.979	0.000	0.000	0.000	0.000
52	A	138	SER	0	-0.114	-0.059	24.579	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	139	GLY	0	-0.022	-0.005	20.439	0.042	0.042	0.000	0.000	0.000	0.000
54	A	140	LYS	1	0.871	0.933	19.353	-10.134	-10.134	0.000	0.000	0.000	0.000
55	A	141	LEU	0	0.010	0.020	18.801	0.325	0.325	0.000	0.000	0.000	0.000
56	A	142	ASP	-1	-0.841	-0.884	13.820	17.573	17.573	0.000	0.000	0.000	0.000
57	A	143	ALA	0	0.007	-0.010	16.555	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	144	VAL	0	-0.013	-0.005	18.584	-0.104	-0.104	0.000	0.000	0.000	0.000
59	A	145	ILE	0	-0.011	0.009	19.274	0.139	0.139	0.000	0.000	0.000	0.000
60	A	146	LEU	0	-0.016	-0.024	23.260	-0.281	-0.281	0.000	0.000	0.000	0.000
61	A	147	ALA	0	0.007	0.015	27.025	0.183	0.183	0.000	0.000	0.000	0.000
62	A	148	LEU	0	-0.027	-0.008	26.103	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	149	VAL	0	0.002	0.007	30.067	-0.325	-0.325	0.000	0.000	0.000	0.000
64	A	150	LYS	1	0.931	0.948	32.283	-7.541	-7.541	0.000	0.000	0.000	0.000
65	A	151	GLU	-1	-0.942	-0.979	32.440	8.726	8.726	0.000	0.000	0.000	0.000
66	A	152	SER	0	-0.078	-0.070	27.773	0.123	0.123	0.000	0.000	0.000	0.000
67	A	153	GLU	-1	-0.874	-0.935	28.172	9.140	9.140	0.000	0.000	0.000	0.000
68	A	154	ALA	0	-0.104	-0.034	29.418	0.064	0.064	0.000	0.000	0.000	0.000
69	A	155	PHE	0	-0.058	-0.043	24.278	0.302	0.302	0.000	0.000	0.000	0.000
70	A	156	ILE	0	-0.040	-0.006	20.684	-0.183	-0.183	0.000	0.000	0.000	0.000
71	A	157	GLU	-1	-0.799	-0.893	22.777	10.834	10.834	0.000	0.000	0.000	0.000
72	A	158	VAL	0	-0.019	-0.010	19.187	0.007	0.007	0.000	0.000	0.000	0.000
73	A	159	PRO	0	-0.002	-0.007	22.354	0.180	0.180	0.000	0.000	0.000	0.000
74	A	160	LEU	0	-0.066	-0.020	19.880	0.519	0.519	0.000	0.000	0.000	0.000
75	A	161	PHE	0	0.037	-0.002	23.466	0.148	0.148	0.000	0.000	0.000	0.000
76	A	162	ASP	-1	-0.869	-0.910	26.737	9.802	9.802	0.000	0.000	0.000	0.000
77	A	163	GLU	-1	-0.796	-0.903	30.310	9.986	9.986	0.000	0.000	0.000	0.000
78	A	164	PRO	0	0.010	0.009	32.033	-0.209	-0.209	0.000	0.000	0.000	0.000
79	A	165	MET	0	-0.034	-0.021	35.477	0.186	0.186	0.000	0.000	0.000	0.000
80	A	166	LEU	0	-0.006	-0.004	37.901	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	167	LEU	0	-0.006	-0.010	40.805	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	168	ALA	0	-0.003	0.003	42.497	0.030	0.030	0.000	0.000	0.000	0.000
83	A	169	ILE	0	0.004	-0.006	44.567	-0.085	-0.085	0.000	0.000	0.000	0.000
84	A	170	TYR	0	0.073	0.038	48.111	0.051	0.051	0.000	0.000	0.000	0.000
85	A	171	GLU	-1	-0.821	-0.918	50.037	6.231	6.231	0.000	0.000	0.000	0.000
86	A	172	ASP	-1	-0.966	-0.970	51.891	5.702	5.702	0.000	0.000	0.000	0.000
87	A	173	HIS	0	-0.019	-0.004	52.646	-0.105	-0.105	0.000	0.000	0.000	0.000
88	A	174	PRO	0	0.028	-0.006	54.648	0.016	0.016	0.000	0.000	0.000	0.000
89	A	175	TRP	0	-0.028	-0.029	50.392	0.019	0.019	0.000	0.000	0.000	0.000
90	A	176	ALA	0	0.035	0.041	51.670	0.097	0.097	0.000	0.000	0.000	0.000
91	A	177	ASN	0	-0.049	-0.036	52.084	0.118	0.118	0.000	0.000	0.000	0.000
92	A	178	ARG	1	0.778	0.894	52.067	-6.011	-6.011	0.000	0.000	0.000	0.000
93	A	179	GLU	-1	-0.915	-0.963	49.187	6.456	6.456	0.000	0.000	0.000	0.000
94	A	180	ALA	0	-0.029	-0.019	47.549	0.175	0.175	0.000	0.000	0.000	0.000
95	A	181	VAL	0	-0.015	-0.002	47.738	-0.174	-0.174	0.000	0.000	0.000	0.000
96	A	182	PRO	0	-0.069	-0.024	47.925	0.162	0.162	0.000	0.000	0.000	0.000
97	A	183	MET	0	0.053	0.021	45.009	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	184	ALA	0	0.007	0.006	48.250	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	185	ASP	-1	-0.781	-0.891	51.602	5.828	5.828	0.000	0.000	0.000	0.000
100	A	186	LEU	0	-0.065	-0.026	46.546	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	187	ALA	0	0.009	0.006	51.210	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	188	GLY	0	-0.032	-0.028	54.019	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	189	GLU	-1	-0.884	-0.921	51.732	5.854	5.854	0.000	0.000	0.000	0.000
104	A	190	LYS	1	0.881	0.953	51.393	-5.961	-5.961	0.000	0.000	0.000	0.000
105	A	191	LEU	0	-0.001	-0.006	47.065	0.099	0.099	0.000	0.000	0.000	0.000
106	A	192	LEU	0	-0.055	-0.020	45.283	-0.029	-0.029	0.000	0.000	0.000	0.000
107	A	193	MET	0	0.009	0.005	42.609	0.115	0.115	0.000	0.000	0.000	0.000
108	A	194	LEU	0	0.000	0.003	37.272	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	195	GLU	-1	-0.836	-0.921	38.958	7.352	7.352	0.000	0.000	0.000	0.000
110	A	196	ASP	-1	-0.781	-0.876	33.200	9.149	9.149	0.000	0.000	0.000	0.000
111	A	197	GLY	0	-0.008	0.001	33.454	0.029	0.029	0.000	0.000	0.000	0.000
112	A	198	HIS	0	-0.050	-0.017	34.175	0.076	0.076	0.000	0.000	0.000	0.000
113	A	199	CYS	0	-0.075	-0.030	37.221	0.159	0.159	0.000	0.000	0.000	0.000
114	A	200	LEU	0	0.025	0.022	38.096	0.150	0.150	0.000	0.000	0.000	0.000
115	A	201	ARG	1	0.826	0.928	39.362	-6.959	-6.959	0.000	0.000	0.000	0.000
116	A	202	ASP	-1	-0.772	-0.867	39.519	7.463	7.463	0.000	0.000	0.000	0.000
117	A	203	GLN	0	0.005	-0.029	39.823	-0.292	-0.292	0.000	0.000	0.000	0.000
118	A	204	ALA	0	-0.044	-0.007	43.134	-0.139	-0.139	0.000	0.000	0.000	0.000
119	A	205	MET	0	-0.081	-0.046	44.455	-0.119	-0.119	0.000	0.000	0.000	0.000
120	A	206	GLY	0	-0.019	-0.002	46.939	-0.137	-0.137	0.000	0.000	0.000	0.000
121	A	207	PHE	0	-0.030	-0.009	46.930	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	209	PHE	0	-0.039	-0.043	40.336	0.173	0.173	0.000	0.000	0.000	0.000
123	A	210	GLU	-1	-0.865	-0.947	45.038	6.304	6.304	0.000	0.000	0.000	0.000
124	A	211	ALA	0	0.003	0.014	48.590	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	212	GLY	0	-0.016	-0.005	51.154	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	213	ALA	0	-0.033	0.005	50.182	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	214	ASP	-1	-0.934	-0.960	52.332	5.791	5.791	0.000	0.000	0.000	0.000
128	A	215	GLU	-1	-0.727	-0.863	47.224	6.764	6.764	0.000	0.000	0.000	0.000
129	A	216	ASP	-1	-0.806	-0.893	48.711	6.164	6.164	0.000	0.000	0.000	0.000
130	A	217	THR	0	0.037	-0.006	47.069	0.114	0.114	0.000	0.000	0.000	0.000
131	A	218	HIS	1	0.781	0.868	47.113	-5.970	-5.970	0.000	0.000	0.000	0.000
132	A	219	PHE	0	0.015	0.008	44.550	0.012	0.012	0.000	0.000	0.000	0.000
133	A	220	ARG	1	0.905	0.953	42.482	-6.736	-6.736	0.000	0.000	0.000	0.000
134	A	221	ALA	0	0.002	0.011	40.548	0.178	0.178	0.000	0.000	0.000	0.000
135	A	222	THR	0	-0.059	-0.034	40.220	0.067	0.067	0.000	0.000	0.000	0.000
136	A	223	SER	0	0.027	0.005	36.164	0.167	0.167	0.000	0.000	0.000	0.000
137	A	224	LEU	0	0.087	0.036	34.600	-0.189	-0.189	0.000	0.000	0.000	0.000
138	A	225	GLU	-1	-0.754	-0.822	35.608	8.381	8.381	0.000	0.000	0.000	0.000
139	A	226	THR	0	-0.051	-0.023	38.406	-0.211	-0.211	0.000	0.000	0.000	0.000
140	A	227	LEU	0	0.008	0.003	40.713	-0.197	-0.197	0.000	0.000	0.000	0.000
141	A	228	ARG	1	0.775	0.860	36.250	-8.463	-8.463	0.000	0.000	0.000	0.000
142	A	229	ASN	0	0.013	-0.007	41.150	-0.134	-0.134	0.000	0.000	0.000	0.000
143	A	230	MET	0	-0.037	-0.010	44.320	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	231	VAL	0	-0.025	0.001	45.196	-0.169	-0.169	0.000	0.000	0.000	0.000
145	A	232	ALA	0	0.017	0.015	46.261	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	233	ALA	0	-0.074	-0.028	48.160	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	234	GLY	0	0.019	0.010	50.389	-0.140	-0.140	0.000	0.000	0.000	0.000
148	A	235	SER	0	-0.081	-0.044	49.672	-0.107	-0.107	0.000	0.000	0.000	0.000
149	A	236	GLY	0	0.013	-0.003	50.242	-0.068	-0.068	0.000	0.000	0.000	0.000
150	A	237	ILE	0	0.028	0.022	47.598	0.071	0.071	0.000	0.000	0.000	0.000
151	A	238	THR	0	-0.017	-0.037	42.185	0.071	0.071	0.000	0.000	0.000	0.000
152	A	239	LEU	0	0.017	0.024	40.901	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	240	LEU	0	-0.015	0.000	37.726	0.084	0.084	0.000	0.000	0.000	0.000
154	A	241	PRO	0	0.021	0.012	33.279	-0.072	-0.072	0.000	0.000	0.000	0.000
155	A	242	ALA	0	0.051	0.021	33.617	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	243	LEU	0	-0.034	-0.015	27.791	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	244	ALA	0	-0.038	-0.003	31.888	0.093	0.093	0.000	0.000	0.000	0.000
158	A	245	VAL	0	-0.023	-0.006	34.188	-0.321	-0.321	0.000	0.000	0.000	0.000
159	A	246	PRO	0	-0.054	-0.013	35.914	0.213	0.213	0.000	0.000	0.000	0.000
160	A	247	PRO	0	0.008	-0.009	35.631	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	248	GLU	-1	-0.849	-0.901	38.054	7.852	7.852	0.000	0.000	0.000	0.000
162	A	249	ARG	1	0.907	0.955	41.758	-6.618	-6.618	0.000	0.000	0.000	0.000
163	A	250	LYS	1	0.800	0.873	44.207	-6.387	-6.387	0.000	0.000	0.000	0.000
164	A	251	ARG	1	0.850	0.912	37.497	-8.015	-8.015	0.000	0.000	0.000	0.000
165	A	252	ASP	-1	-0.907	-0.959	42.699	7.333	7.333	0.000	0.000	0.000	0.000
166	A	253	GLY	0	0.039	0.028	46.047	-0.047	-0.047	0.000	0.000	0.000	0.000
167	A	254	VAL	0	-0.049	-0.020	44.032	-0.093	-0.093	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.013	-0.009	45.972	0.074	0.074	0.000	0.000	0.000	0.000
169	A	256	TYR	0	0.024	-0.003	41.378	0.073	0.073	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.042	-0.019	44.117	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	258	PRO	0	0.038	0.018	42.721	0.065	0.065	0.000	0.000	0.000	0.000
172	A	259	ALA	0	0.046	0.042	42.949	-0.199	-0.199	0.000	0.000	0.000	0.000
173	A	260	ILE	0	-0.008	-0.030	43.422	0.130	0.130	0.000	0.000	0.000	0.000
174	A	261	LYS	1	0.900	0.972	45.623	-6.321	-6.321	0.000	0.000	0.000	0.000
175	A	262	PRO	0	0.045	0.015	42.809	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	263	GLU	-1	-0.800	-0.905	38.446	8.195	8.195	0.000	0.000	0.000	0.000
177	A	264	PRO	0	-0.014	-0.001	40.030	0.112	0.112	0.000	0.000	0.000	0.000
178	A	265	ARG	1	0.846	0.900	34.526	-8.634	-8.634	0.000	0.000	0.000	0.000
179	A	266	ARG	1	0.777	0.887	31.221	-9.746	-9.746	0.000	0.000	0.000	0.000
180	A	267	THR	0	0.029	-0.002	28.356	0.078	0.078	0.000	0.000	0.000	0.000
181	A	268	ILE	0	-0.045	-0.011	25.158	-0.042	-0.042	0.000	0.000	0.000	0.000
182	A	269	GLY	0	0.066	0.018	24.198	0.253	0.253	0.000	0.000	0.000	0.000
183	A	270	LEU	0	-0.052	-0.021	17.289	0.037	0.037	0.000	0.000	0.000	0.000
184	A	271	VAL	0	0.036	0.006	21.622	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	272	TYR	0	-0.042	-0.057	18.028	0.535	0.535	0.000	0.000	0.000	0.000
186	A	273	ARG	1	0.897	0.933	17.201	-14.283	-14.283	0.000	0.000	0.000	0.000
187	A	274	PRO	0	0.094	0.048	20.002	0.710	0.710	0.000	0.000	0.000	0.000
188	A	275	GLY	0	-0.024	-0.018	20.365	-0.187	-0.187	0.000	0.000	0.000	0.000
189	A	276	SER	0	-0.058	-0.016	15.773	0.367	0.367	0.000	0.000	0.000	0.000
190	A	277	PRO	0	0.024	-0.010	13.814	0.523	0.523	0.000	0.000	0.000	0.000
191	A	278	LEU	0	-0.028	-0.008	9.434	1.202	1.202	0.000	0.000	0.000	0.000
192	A	279	ARG	1	0.917	0.940	12.055	-14.987	-14.987	0.000	0.000	0.000	0.000
193	A	280	SER	0	-0.006	0.004	9.037	-0.281	-0.281	0.000	0.000	0.000	0.000
194	A	281	ARG	1	0.921	0.952	4.659	-28.189	-28.089	-0.001	-0.024	-0.074	0.000
195	A	282	TYR	0	-0.033	-0.054	10.168	-0.187	-0.187	0.000	0.000	0.000	0.000
196	A	283	GLU	-1	-0.773	-0.845	13.592	15.482	15.482	0.000	0.000	0.000	0.000
197	A	284	GLN	0	-0.030	-0.018	6.817	0.052	0.052	0.000	0.000	0.000	0.000
198	A	285	LEU	0	-0.016	-0.002	11.935	0.024	0.024	0.000	0.000	0.000	0.000
199	A	286	ALA	0	0.023	0.005	13.373	-0.660	-0.660	0.000	0.000	0.000	0.000
200	A	287	GLU	-1	-0.834	-0.914	14.698	15.814	15.814	0.000	0.000	0.000	0.000
201	A	288	ALA	0	-0.025	-0.012	13.485	-0.436	-0.436	0.000	0.000	0.000	0.000
202	A	289	ILE	0	-0.025	-0.022	15.611	-0.691	-0.691	0.000	0.000	0.000	0.000
203	A	290	ARG	1	0.821	0.903	18.653	-15.048	-15.048	0.000	0.000	0.000	0.000
204	A	291	ALA	0	-0.016	-0.008	18.311	-0.606	-0.606	0.000	0.000	0.000	0.000
205	A	292	ARG	1	0.813	0.914	19.558	-13.826	-13.826	0.000	0.000	0.000	0.000
206	A	293	MET	0	-0.040	-0.018	21.194	-0.437	-0.437	0.000	0.000	0.000	0.000
207	A	294	ASP	-1	-0.841	-0.900	23.635	11.805	11.805	0.000	0.000	0.000	0.000
208	A	295	GLY	0	0.015	0.020	25.487	0.040	0.040	0.000	0.000	0.000	0.000
209	A	296	HIS	0	-0.054	-0.019	27.102	0.056	0.056	0.000	0.000	0.000	0.000
210	A	297	PHE	0	-0.032	-0.036	29.031	-0.226	-0.226	0.000	0.000	0.000	0.000
211	A	298	ASP	-1	-0.970	-0.969	32.130	9.385	9.385	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:87:GLU)