FMO DATABASE

FMODB ID: N9QYQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2423760.066762
FMO2-HF: Nuclear repulsion	2340128.74669
FMO2-HF: Total energy	-83631.320073
FMO2-MP2: Total energy	-83871.879585

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.
20.331	15.091	15.157	-5.606	-4.312	-0.027

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 : -0.948 / q_NPA : -1.004

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	-0.040	-0.004	3.545	-7.761	-5.651	0.006	-0.900	-1.216	0.002
4	A	90	SER	0	-0.007	0.002	1.780	-0.350	-8.131	15.152	-4.525	-2.847	-0.028
5	A	91	GLY	0	0.009	0.010	3.977	-0.803	-0.521	0.000	-0.175	-0.107	-0.001
6	A	92	PRO	0	-0.010	-0.014	7.200	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	93	LEU	0	0.010	0.025	10.076	0.589	0.589	0.000	0.000	0.000	0.000
8	A	94	HIS	1	0.819	0.896	12.376	-15.522	-15.522	0.000	0.000	0.000	0.000
9	A	95	ILE	0	0.054	0.019	14.129	0.069	0.069	0.000	0.000	0.000	0.000
10	A	96	GLY	0	-0.009	0.001	17.990	-0.420	-0.420	0.000	0.000	0.000	0.000
11	A	97	LEU	0	0.004	-0.002	20.697	0.267	0.267	0.000	0.000	0.000	0.000
12	A	98	ILE	0	0.051	0.036	24.166	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	99	PRO	0	0.028	-0.008	27.931	0.138	0.138	0.000	0.000	0.000	0.000
14	A	100	THR	0	-0.050	-0.027	30.185	0.083	0.083	0.000	0.000	0.000	0.000
15	A	101	VAL	0	0.025	0.020	25.454	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	102	GLY	0	0.001	0.001	24.854	0.170	0.170	0.000	0.000	0.000	0.000
17	A	103	PRO	0	0.032	0.008	25.445	0.337	0.337	0.000	0.000	0.000	0.000
18	A	104	TYR	0	-0.058	-0.053	27.837	0.034	0.034	0.000	0.000	0.000	0.000
19	A	105	LEU	0	0.048	0.035	22.876	0.076	0.076	0.000	0.000	0.000	0.000
20	A	106	LEU	0	0.009	0.005	20.455	0.545	0.545	0.000	0.000	0.000	0.000
21	A	107	PRO	0	-0.028	-0.010	21.845	0.599	0.599	0.000	0.000	0.000	0.000
22	A	108	HIS	0	-0.004	0.001	23.658	0.405	0.405	0.000	0.000	0.000	0.000
23	A	109	ILE	0	-0.008	-0.010	18.755	0.501	0.501	0.000	0.000	0.000	0.000
24	A	110	ILE	0	0.016	0.015	17.341	0.917	0.917	0.000	0.000	0.000	0.000
25	A	111	PRO	0	-0.013	-0.018	16.721	0.937	0.937	0.000	0.000	0.000	0.000
26	A	112	MET	0	0.038	0.038	16.153	1.029	1.029	0.000	0.000	0.000	0.000
27	A	113	LEU	0	0.040	0.022	13.414	1.525	1.525	0.000	0.000	0.000	0.000
28	A	114	HIS	0	-0.015	-0.008	12.201	2.294	2.294	0.000	0.000	0.000	0.000
29	A	115	GLN	0	-0.064	-0.031	12.592	1.217	1.217	0.000	0.000	0.000	0.000
30	A	116	THR	0	-0.039	-0.031	10.678	1.121	1.121	0.000	0.000	0.000	0.000
31	A	117	PHE	0	-0.039	-0.028	7.636	3.416	3.416	0.000	0.000	0.000	0.000
32	A	118	PRO	0	0.028	0.016	8.057	-0.656	-0.656	0.000	0.000	0.000	0.000
33	A	119	LYS	1	0.914	0.950	4.379	-44.928	-44.779	-0.001	-0.006	-0.142	0.000
34	A	120	LEU	0	-0.004	0.014	6.509	0.340	0.340	0.000	0.000	0.000	0.000
35	A	121	GLU	-1	-0.882	-0.917	7.908	16.769	16.769	0.000	0.000	0.000	0.000
36	A	122	MET	0	-0.021	-0.022	10.939	-0.220	-0.220	0.000	0.000	0.000	0.000
37	A	123	TYR	0	-0.086	-0.047	13.777	-1.102	-1.102	0.000	0.000	0.000	0.000
38	A	124	LEU	0	0.015	0.002	16.908	0.109	0.109	0.000	0.000	0.000	0.000
39	A	125	HIS	0	-0.004	0.007	19.808	0.042	0.042	0.000	0.000	0.000	0.000
40	A	126	GLU	-1	-0.867	-0.933	22.818	10.654	10.654	0.000	0.000	0.000	0.000
41	A	127	ALA	0	-0.041	-0.031	26.127	-0.272	-0.272	0.000	0.000	0.000	0.000
42	A	128	GLN	0	0.061	0.022	28.689	0.126	0.126	0.000	0.000	0.000	0.000
43	A	129	THR	0	0.042	-0.011	29.222	0.334	0.334	0.000	0.000	0.000	0.000
44	A	130	HIS	0	0.029	0.019	29.281	0.340	0.340	0.000	0.000	0.000	0.000
45	A	131	GLN	0	-0.036	-0.027	29.664	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	132	LEU	0	-0.009	-0.001	24.180	0.294	0.294	0.000	0.000	0.000	0.000
47	A	133	LEU	0	0.044	0.021	25.047	0.431	0.431	0.000	0.000	0.000	0.000
48	A	134	ALA	0	0.021	0.026	26.654	0.132	0.132	0.000	0.000	0.000	0.000
49	A	135	GLN	0	-0.060	-0.044	23.947	0.180	0.180	0.000	0.000	0.000	0.000
50	A	136	LEU	0	0.007	0.032	20.432	0.468	0.468	0.000	0.000	0.000	0.000
51	A	137	ASP	-1	-0.928	-0.959	22.302	11.185	11.185	0.000	0.000	0.000	0.000
52	A	138	SER	0	-0.087	-0.040	24.768	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	139	GLY	0	-0.024	-0.007	20.615	0.070	0.070	0.000	0.000	0.000	0.000
54	A	140	LYS	1	0.867	0.931	19.555	-10.070	-10.070	0.000	0.000	0.000	0.000
55	A	141	LEU	0	-0.005	0.008	18.747	0.230	0.230	0.000	0.000	0.000	0.000
56	A	142	ASP	-1	-0.839	-0.899	13.847	17.639	17.639	0.000	0.000	0.000	0.000
57	A	143	ALA	0	0.012	-0.006	16.461	0.080	0.080	0.000	0.000	0.000	0.000
58	A	144	VAL	0	-0.026	-0.009	18.308	-0.191	-0.191	0.000	0.000	0.000	0.000
59	A	145	ILE	0	-0.005	0.016	19.161	0.181	0.181	0.000	0.000	0.000	0.000
60	A	146	LEU	0	-0.021	-0.026	22.892	-0.324	-0.324	0.000	0.000	0.000	0.000
61	A	147	ALA	0	0.014	0.019	26.660	0.196	0.196	0.000	0.000	0.000	0.000
62	A	148	LEU	0	-0.020	-0.011	26.311	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	149	VAL	0	0.012	0.014	29.941	-0.328	-0.328	0.000	0.000	0.000	0.000
64	A	150	LYS	1	1.005	0.999	32.082	-7.657	-7.657	0.000	0.000	0.000	0.000
65	A	151	GLU	-1	-0.932	-0.984	32.164	8.779	8.779	0.000	0.000	0.000	0.000
66	A	152	SER	0	-0.095	-0.088	27.500	0.129	0.129	0.000	0.000	0.000	0.000
67	A	153	GLU	-1	-0.885	-0.934	28.077	9.355	9.355	0.000	0.000	0.000	0.000
68	A	154	ALA	0	-0.107	-0.034	29.298	0.095	0.095	0.000	0.000	0.000	0.000
69	A	155	PHE	0	-0.051	-0.044	24.068	0.329	0.329	0.000	0.000	0.000	0.000
70	A	156	ILE	0	-0.042	-0.006	20.446	-0.182	-0.182	0.000	0.000	0.000	0.000
71	A	157	GLU	-1	-0.778	-0.873	22.570	10.938	10.938	0.000	0.000	0.000	0.000
72	A	158	VAL	0	-0.015	-0.005	19.032	0.047	0.047	0.000	0.000	0.000	0.000
73	A	159	PRO	0	-0.007	-0.011	22.277	0.120	0.120	0.000	0.000	0.000	0.000
74	A	160	LEU	0	-0.069	-0.023	20.172	0.527	0.527	0.000	0.000	0.000	0.000
75	A	161	PHE	0	0.031	-0.004	23.635	0.136	0.136	0.000	0.000	0.000	0.000
76	A	162	ASP	-1	-0.853	-0.877	26.891	9.850	9.850	0.000	0.000	0.000	0.000
77	A	163	GLU	-1	-0.792	-0.905	30.442	9.761	9.761	0.000	0.000	0.000	0.000
78	A	164	PRO	0	0.002	0.006	32.159	-0.198	-0.198	0.000	0.000	0.000	0.000
79	A	165	MET	0	-0.027	-0.018	35.493	0.152	0.152	0.000	0.000	0.000	0.000
80	A	166	LEU	0	-0.006	-0.005	37.985	-0.165	-0.165	0.000	0.000	0.000	0.000
81	A	167	LEU	0	-0.004	-0.008	40.719	0.002	0.002	0.000	0.000	0.000	0.000
82	A	168	ALA	0	-0.005	0.006	42.336	0.020	0.020	0.000	0.000	0.000	0.000
83	A	169	ILE	0	0.002	-0.006	44.389	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	170	TYR	0	0.059	0.025	47.945	0.043	0.043	0.000	0.000	0.000	0.000
85	A	171	GLU	-1	-0.917	-0.976	49.947	5.988	5.988	0.000	0.000	0.000	0.000
86	A	172	ASP	-1	-0.958	-0.966	51.751	5.578	5.578	0.000	0.000	0.000	0.000
87	A	173	HIS	0	-0.028	-0.002	52.470	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	174	PRO	0	0.033	-0.004	54.479	0.012	0.012	0.000	0.000	0.000	0.000
89	A	175	TRP	0	-0.024	-0.033	50.142	0.013	0.013	0.000	0.000	0.000	0.000
90	A	176	ALA	0	0.033	0.035	51.577	0.095	0.095	0.000	0.000	0.000	0.000
91	A	177	ASN	0	-0.058	-0.042	52.028	0.115	0.115	0.000	0.000	0.000	0.000
92	A	178	ARG	1	0.793	0.900	51.878	-5.917	-5.917	0.000	0.000	0.000	0.000
93	A	179	GLU	-1	-0.922	-0.966	49.284	6.367	6.367	0.000	0.000	0.000	0.000
94	A	180	ALA	0	-0.034	-0.020	47.618	0.174	0.174	0.000	0.000	0.000	0.000
95	A	181	VAL	0	-0.015	0.002	47.844	-0.170	-0.170	0.000	0.000	0.000	0.000
96	A	182	PRO	0	-0.065	-0.028	48.045	0.158	0.158	0.000	0.000	0.000	0.000
97	A	183	MET	0	0.056	0.024	45.026	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	184	ALA	0	0.032	0.019	48.366	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	185	ASP	-1	-0.842	-0.913	51.684	5.740	5.740	0.000	0.000	0.000	0.000
100	A	186	LEU	0	-0.067	-0.027	46.374	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	187	ALA	0	0.005	0.004	51.017	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	188	GLY	0	-0.033	-0.029	53.801	-0.066	-0.066	0.000	0.000	0.000	0.000
103	A	189	GLU	-1	-0.871	-0.908	51.624	5.734	5.734	0.000	0.000	0.000	0.000
104	A	190	LYS	1	0.907	0.953	51.074	-5.821	-5.821	0.000	0.000	0.000	0.000
105	A	191	LEU	0	0.004	-0.006	46.136	0.086	0.086	0.000	0.000	0.000	0.000
106	A	192	LEU	0	-0.042	-0.012	44.948	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	193	MET	0	-0.003	0.004	42.245	0.129	0.129	0.000	0.000	0.000	0.000
108	A	194	LEU	0	-0.021	-0.007	36.766	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	195	GLU	-1	-0.937	-0.993	38.308	7.418	7.418	0.000	0.000	0.000	0.000
110	A	196	ASP	-1	-0.803	-0.888	32.819	9.042	9.042	0.000	0.000	0.000	0.000
111	A	197	GLY	0	-0.012	0.001	33.056	0.019	0.019	0.000	0.000	0.000	0.000
112	A	198	HIS	0	-0.059	-0.032	33.782	0.086	0.086	0.000	0.000	0.000	0.000
113	A	199	CYS	0	-0.066	-0.022	36.874	0.164	0.164	0.000	0.000	0.000	0.000
114	A	200	LEU	0	0.020	0.016	37.770	0.157	0.157	0.000	0.000	0.000	0.000
115	A	201	ARG	1	0.804	0.905	39.256	-6.980	-6.980	0.000	0.000	0.000	0.000
116	A	202	ASP	-1	-0.818	-0.908	39.383	7.418	7.418	0.000	0.000	0.000	0.000
117	A	203	GLN	0	0.001	-0.027	39.762	-0.308	-0.308	0.000	0.000	0.000	0.000
118	A	204	ALA	0	-0.048	-0.009	42.750	-0.140	-0.140	0.000	0.000	0.000	0.000
119	A	205	MET	0	-0.078	-0.044	44.448	-0.132	-0.132	0.000	0.000	0.000	0.000
120	A	206	GLY	0	-0.030	-0.005	46.558	-0.140	-0.140	0.000	0.000	0.000	0.000
121	A	207	PHE	0	-0.015	-0.002	46.568	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	209	PHE	0	-0.025	-0.040	40.186	0.179	0.179	0.000	0.000	0.000	0.000
123	A	210	GLU	-1	-0.904	-0.947	44.747	6.319	6.319	0.000	0.000	0.000	0.000
124	A	211	ALA	0	0.011	0.010	48.377	-0.057	-0.057	0.000	0.000	0.000	0.000
125	A	212	GLY	0	0.000	0.002	50.899	-0.085	-0.085	0.000	0.000	0.000	0.000
126	A	213	ALA	0	-0.024	0.011	49.875	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	214	ASP	-1	-0.944	-0.962	52.012	5.716	5.716	0.000	0.000	0.000	0.000
128	A	215	GLU	-1	-0.750	-0.882	47.035	6.680	6.680	0.000	0.000	0.000	0.000
129	A	216	ASP	-1	-0.795	-0.881	48.328	6.125	6.125	0.000	0.000	0.000	0.000
130	A	217	THR	0	0.007	-0.010	46.643	0.119	0.119	0.000	0.000	0.000	0.000
131	A	218	HIS	1	0.775	0.852	46.714	-5.883	-5.883	0.000	0.000	0.000	0.000
132	A	219	PHE	0	0.018	0.015	44.053	0.008	0.008	0.000	0.000	0.000	0.000
133	A	220	ARG	1	1.010	1.032	42.133	-6.572	-6.572	0.000	0.000	0.000	0.000
134	A	221	ALA	0	-0.004	0.007	40.179	0.165	0.165	0.000	0.000	0.000	0.000
135	A	222	THR	0	-0.057	-0.036	39.811	0.047	0.047	0.000	0.000	0.000	0.000
136	A	223	SER	0	0.031	0.001	35.787	0.155	0.155	0.000	0.000	0.000	0.000
137	A	224	LEU	0	0.093	0.038	34.144	-0.173	-0.173	0.000	0.000	0.000	0.000
138	A	225	GLU	-1	-0.761	-0.844	35.330	8.072	8.072	0.000	0.000	0.000	0.000
139	A	226	THR	0	-0.050	-0.015	38.084	-0.210	-0.210	0.000	0.000	0.000	0.000
140	A	227	LEU	0	0.001	-0.002	40.007	-0.186	-0.186	0.000	0.000	0.000	0.000
141	A	228	ARG	1	0.774	0.861	36.002	-8.199	-8.199	0.000	0.000	0.000	0.000
142	A	229	ASN	0	0.023	-0.003	41.002	-0.128	-0.128	0.000	0.000	0.000	0.000
143	A	230	MET	0	-0.039	-0.011	44.030	-0.165	-0.165	0.000	0.000	0.000	0.000
144	A	231	VAL	0	-0.024	0.002	44.753	-0.161	-0.161	0.000	0.000	0.000	0.000
145	A	232	ALA	0	0.017	0.014	46.091	-0.139	-0.139	0.000	0.000	0.000	0.000
146	A	233	ALA	0	-0.071	-0.025	47.922	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	234	GLY	0	0.021	0.011	50.127	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	235	SER	0	-0.087	-0.046	49.351	-0.104	-0.104	0.000	0.000	0.000	0.000
149	A	236	GLY	0	0.006	-0.006	49.934	-0.063	-0.063	0.000	0.000	0.000	0.000
150	A	237	ILE	0	0.034	0.025	47.349	0.056	0.056	0.000	0.000	0.000	0.000
151	A	238	THR	0	-0.023	-0.045	41.927	0.071	0.071	0.000	0.000	0.000	0.000
152	A	239	LEU	0	0.023	0.025	40.694	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	240	LEU	0	-0.010	0.011	37.473	0.084	0.084	0.000	0.000	0.000	0.000
154	A	241	PRO	0	0.018	0.013	33.152	-0.060	-0.060	0.000	0.000	0.000	0.000
155	A	242	ALA	0	0.058	0.026	33.686	-0.041	-0.041	0.000	0.000	0.000	0.000
156	A	243	LEU	0	-0.029	-0.014	27.685	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	244	ALA	0	-0.037	0.000	31.781	0.064	0.064	0.000	0.000	0.000	0.000
158	A	245	VAL	0	-0.014	0.000	34.023	-0.316	-0.316	0.000	0.000	0.000	0.000
159	A	246	PRO	0	-0.069	-0.018	35.851	0.197	0.197	0.000	0.000	0.000	0.000
160	A	247	PRO	0	0.018	-0.006	35.641	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	248	GLU	-1	-0.860	-0.916	38.074	7.519	7.519	0.000	0.000	0.000	0.000
162	A	249	ARG	1	0.934	0.968	41.730	-6.522	-6.522	0.000	0.000	0.000	0.000
163	A	250	LYS	1	0.907	0.945	44.193	-6.241	-6.241	0.000	0.000	0.000	0.000
164	A	251	ARG	1	0.874	0.930	37.183	-7.746	-7.746	0.000	0.000	0.000	0.000
165	A	252	ASP	-1	-0.924	-0.958	42.687	7.067	7.067	0.000	0.000	0.000	0.000
166	A	253	GLY	0	0.047	0.021	45.899	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	254	VAL	0	-0.049	-0.018	43.745	-0.080	-0.080	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.014	-0.013	45.858	0.070	0.070	0.000	0.000	0.000	0.000
169	A	256	TYR	0	0.028	0.001	40.575	0.080	0.080	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.043	-0.025	44.024	-0.014	-0.014	0.000	0.000	0.000	0.000
171	A	258	PRO	0	0.031	0.016	42.814	0.071	0.071	0.000	0.000	0.000	0.000
172	A	259	ALA	0	0.060	0.048	43.102	-0.191	-0.191	0.000	0.000	0.000	0.000
173	A	260	ILE	0	-0.014	-0.028	43.547	0.135	0.135	0.000	0.000	0.000	0.000
174	A	261	LYS	1	0.895	0.966	45.757	-6.272	-6.272	0.000	0.000	0.000	0.000
175	A	262	PRO	0	0.043	0.014	43.036	-0.145	-0.145	0.000	0.000	0.000	0.000
176	A	263	GLU	-1	-0.820	-0.923	38.410	8.122	8.122	0.000	0.000	0.000	0.000
177	A	264	PRO	0	-0.015	-0.004	40.141	0.123	0.123	0.000	0.000	0.000	0.000
178	A	265	ARG	1	0.881	0.925	34.814	-8.628	-8.628	0.000	0.000	0.000	0.000
179	A	266	ARG	1	0.793	0.901	30.947	-9.532	-9.532	0.000	0.000	0.000	0.000
180	A	267	THR	0	0.015	-0.030	28.597	0.052	0.052	0.000	0.000	0.000	0.000
181	A	268	ILE	0	-0.051	-0.014	25.084	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	269	GLY	0	0.059	0.016	24.382	0.269	0.269	0.000	0.000	0.000	0.000
183	A	270	LEU	0	-0.048	-0.018	17.018	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	271	VAL	0	0.038	0.008	21.486	0.038	0.038	0.000	0.000	0.000	0.000
185	A	272	TYR	0	-0.066	-0.090	17.748	0.441	0.441	0.000	0.000	0.000	0.000
186	A	273	ARG	1	0.911	0.945	17.569	-14.391	-14.391	0.000	0.000	0.000	0.000
187	A	274	PRO	0	0.094	0.046	20.002	0.812	0.812	0.000	0.000	0.000	0.000
188	A	275	GLY	0	-0.022	-0.017	20.251	-0.204	-0.204	0.000	0.000	0.000	0.000
189	A	276	SER	0	-0.061	-0.020	15.775	0.345	0.345	0.000	0.000	0.000	0.000
190	A	277	PRO	0	0.027	-0.008	13.912	0.657	0.657	0.000	0.000	0.000	0.000
191	A	278	LEU	0	-0.026	-0.009	9.635	1.518	1.518	0.000	0.000	0.000	0.000
192	A	279	ARG	1	1.008	1.005	12.055	-16.402	-16.402	0.000	0.000	0.000	0.000
193	A	280	SER	0	-0.016	0.001	8.604	-0.602	-0.602	0.000	0.000	0.000	0.000
194	A	281	ARG	1	0.970	0.986	5.129	-30.404	-30.404	0.000	0.000	0.000	0.000
195	A	282	TYR	0	-0.027	-0.036	10.002	-0.376	-0.376	0.000	0.000	0.000	0.000
196	A	283	GLU	-1	-0.839	-0.885	13.151	16.179	16.179	0.000	0.000	0.000	0.000
197	A	284	GLN	0	-0.018	-0.014	6.734	0.266	0.266	0.000	0.000	0.000	0.000
198	A	285	LEU	0	-0.022	-0.003	12.020	-0.247	-0.247	0.000	0.000	0.000	0.000
199	A	286	ALA	0	0.028	0.007	13.528	-0.795	-0.795	0.000	0.000	0.000	0.000
200	A	287	GLU	-1	-0.846	-0.928	14.791	16.096	16.096	0.000	0.000	0.000	0.000
201	A	288	ALA	0	-0.028	-0.019	13.615	-0.535	-0.535	0.000	0.000	0.000	0.000
202	A	289	ILE	0	-0.031	-0.021	15.734	-0.770	-0.770	0.000	0.000	0.000	0.000
203	A	290	ARG	1	0.927	0.981	18.765	-15.317	-15.317	0.000	0.000	0.000	0.000
204	A	291	ALA	0	-0.025	-0.019	18.463	-0.594	-0.594	0.000	0.000	0.000	0.000
205	A	292	ARG	1	0.867	0.949	19.599	-13.536	-13.536	0.000	0.000	0.000	0.000
206	A	293	MET	0	-0.040	-0.026	21.270	-0.453	-0.453	0.000	0.000	0.000	0.000
207	A	294	ASP	-1	-0.944	-0.956	23.746	11.484	11.484	0.000	0.000	0.000	0.000
208	A	295	GLY	0	0.032	0.024	25.604	0.005	0.005	0.000	0.000	0.000	0.000
209	A	296	HIS	0	-0.067	-0.029	27.236	-0.069	-0.069	0.000	0.000	0.000	0.000
210	A	297	PHE	0	-0.044	-0.038	29.174	-0.248	-0.248	0.000	0.000	0.000	0.000
211	A	298	ASP	-1	-0.975	-0.973	32.228	9.327	9.327	0.000	0.000	0.000	0.000

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