FMO DATABASE

FMODB ID: 39R1L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2435386.457348
FMO2-HF: Nuclear repulsion	2351753.931142
FMO2-HF: Total energy	-83632.526205
FMO2-MP2: Total energy	-83873.172178

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.
-81.158	-102.926	55.079	-20.84	-12.473	0.158

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 : -0.816 / q_NPA : -0.866

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	-0.047	0.004	3.454	-6.680	-5.087	0.002	-0.660	-0.936	0.002
4	A	90	SER	0	0.033	-0.025	1.710	-9.992	-23.678	26.521	-9.230	-3.605	0.023
5	A	91	GLY	0	0.015	0.011	4.726	-4.453	-4.350	0.000	-0.054	-0.049	0.000
6	A	92	PRO	0	-0.018	-0.007	8.052	-0.389	-0.389	0.000	0.000	0.000	0.000
7	A	93	LEU	0	-0.022	-0.001	10.612	0.554	0.554	0.000	0.000	0.000	0.000
8	A	94	HIS	1	0.810	0.899	13.112	-17.818	-17.818	0.000	0.000	0.000	0.000
9	A	95	ILE	0	0.060	0.035	14.526	-0.323	-0.323	0.000	0.000	0.000	0.000
10	A	96	GLY	0	0.011	0.004	18.546	-0.397	-0.397	0.000	0.000	0.000	0.000
11	A	97	LEU	0	-0.020	-0.009	21.097	0.250	0.250	0.000	0.000	0.000	0.000
12	A	98	ILE	0	0.066	0.040	24.498	-0.284	-0.284	0.000	0.000	0.000	0.000
13	A	99	PRO	0	0.034	0.009	28.283	0.104	0.104	0.000	0.000	0.000	0.000
14	A	100	THR	0	-0.060	-0.032	30.474	0.063	0.063	0.000	0.000	0.000	0.000
15	A	101	VAL	0	0.018	0.013	25.681	-0.097	-0.097	0.000	0.000	0.000	0.000
16	A	102	GLY	0	0.019	0.015	24.995	0.219	0.219	0.000	0.000	0.000	0.000
17	A	103	PRO	0	-0.009	-0.012	25.543	0.386	0.386	0.000	0.000	0.000	0.000
18	A	104	TYR	0	-0.078	-0.056	27.928	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	105	LEU	0	0.015	0.004	22.703	0.114	0.114	0.000	0.000	0.000	0.000
20	A	106	LEU	0	0.017	0.010	20.499	0.629	0.629	0.000	0.000	0.000	0.000
21	A	107	PRO	0	-0.008	-0.006	21.514	0.776	0.776	0.000	0.000	0.000	0.000
22	A	108	HIS	0	0.004	0.006	23.042	0.508	0.508	0.000	0.000	0.000	0.000
23	A	109	ILE	0	0.017	0.003	18.539	0.477	0.477	0.000	0.000	0.000	0.000
24	A	110	ILE	0	0.020	0.014	17.073	1.130	1.130	0.000	0.000	0.000	0.000
25	A	111	PRO	0	-0.012	-0.009	16.415	1.222	1.222	0.000	0.000	0.000	0.000
26	A	112	MET	0	0.018	0.035	15.897	1.421	1.421	0.000	0.000	0.000	0.000
27	A	113	LEU	0	0.037	0.009	13.202	1.754	1.754	0.000	0.000	0.000	0.000
28	A	114	HIS	0	-0.002	-0.002	11.722	3.204	3.204	0.000	0.000	0.000	0.000
29	A	115	GLN	0	-0.055	-0.028	11.992	1.496	1.496	0.000	0.000	0.000	0.000
30	A	116	THR	0	-0.051	-0.030	10.795	1.392	1.392	0.000	0.000	0.000	0.000
31	A	117	PHE	0	-0.020	-0.022	7.390	3.256	3.256	0.000	0.000	0.000	0.000
32	A	118	PRO	0	0.019	0.010	7.508	0.754	0.754	0.000	0.000	0.000	0.000
33	A	119	LYS	1	0.797	0.890	1.770	-139.602	-149.446	28.557	-10.879	-7.835	0.133
34	A	120	LEU	0	-0.016	0.004	6.480	0.328	0.328	0.000	0.000	0.000	0.000
35	A	121	GLU	-1	-0.880	-0.922	8.278	20.286	20.286	0.000	0.000	0.000	0.000
36	A	122	MET	0	-0.006	-0.015	11.675	-0.866	-0.866	0.000	0.000	0.000	0.000
37	A	123	TYR	0	-0.075	-0.050	14.194	-1.663	-1.663	0.000	0.000	0.000	0.000
38	A	124	LEU	0	-0.005	-0.002	17.446	0.141	0.141	0.000	0.000	0.000	0.000
39	A	125	HIS	0	0.022	0.016	20.294	0.172	0.172	0.000	0.000	0.000	0.000
40	A	126	GLU	-1	-0.833	-0.924	23.464	11.649	11.649	0.000	0.000	0.000	0.000
41	A	127	ALA	0	-0.048	-0.030	26.787	-0.289	-0.289	0.000	0.000	0.000	0.000
42	A	128	GLN	0	0.061	0.019	29.418	0.097	0.097	0.000	0.000	0.000	0.000
43	A	129	THR	0	0.025	-0.019	29.805	0.354	0.354	0.000	0.000	0.000	0.000
44	A	130	HIS	0	0.032	0.014	29.808	0.436	0.436	0.000	0.000	0.000	0.000
45	A	131	GLN	0	-0.015	-0.004	30.528	0.149	0.149	0.000	0.000	0.000	0.000
46	A	132	LEU	0	-0.011	0.002	24.887	0.322	0.322	0.000	0.000	0.000	0.000
47	A	133	LEU	0	0.029	0.021	25.793	0.441	0.441	0.000	0.000	0.000	0.000
48	A	134	ALA	0	0.038	0.023	26.967	0.156	0.156	0.000	0.000	0.000	0.000
49	A	135	GLN	0	-0.060	-0.029	24.759	0.411	0.411	0.000	0.000	0.000	0.000
50	A	136	LEU	0	-0.014	0.015	20.708	0.484	0.484	0.000	0.000	0.000	0.000
51	A	137	ASP	-1	-0.904	-0.945	22.825	11.255	11.255	0.000	0.000	0.000	0.000
52	A	138	SER	0	-0.117	-0.071	24.848	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	139	GLY	0	-0.034	-0.016	21.025	0.082	0.082	0.000	0.000	0.000	0.000
54	A	140	LYS	1	0.872	0.938	20.129	-10.577	-10.577	0.000	0.000	0.000	0.000
55	A	141	LEU	0	0.013	0.016	19.575	0.276	0.276	0.000	0.000	0.000	0.000
56	A	142	ASP	-1	-0.841	-0.887	14.395	19.392	19.392	0.000	0.000	0.000	0.000
57	A	143	ALA	0	0.020	-0.004	17.079	-0.193	-0.193	0.000	0.000	0.000	0.000
58	A	144	VAL	0	-0.026	-0.008	19.094	0.010	0.010	0.000	0.000	0.000	0.000
59	A	145	ILE	0	-0.004	-0.002	18.914	0.139	0.139	0.000	0.000	0.000	0.000
60	A	146	LEU	0	-0.017	-0.020	23.185	-0.253	-0.253	0.000	0.000	0.000	0.000
61	A	147	ALA	0	0.016	0.011	26.955	0.166	0.166	0.000	0.000	0.000	0.000
62	A	148	LEU	0	-0.034	-0.007	26.067	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	149	VAL	0	-0.009	-0.001	30.107	-0.351	-0.351	0.000	0.000	0.000	0.000
64	A	150	LYS	1	0.902	0.934	32.228	-7.635	-7.635	0.000	0.000	0.000	0.000
65	A	151	GLU	-1	-0.947	-0.982	32.508	8.948	8.948	0.000	0.000	0.000	0.000
66	A	152	SER	0	-0.073	-0.071	27.717	0.153	0.153	0.000	0.000	0.000	0.000
67	A	153	GLU	-1	-0.858	-0.931	28.257	9.187	9.187	0.000	0.000	0.000	0.000
68	A	154	ALA	0	-0.079	-0.025	29.775	0.010	0.010	0.000	0.000	0.000	0.000
69	A	155	PHE	0	-0.067	-0.040	24.362	0.286	0.286	0.000	0.000	0.000	0.000
70	A	156	ILE	0	-0.046	-0.012	20.820	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	157	GLU	-1	-0.790	-0.889	22.852	11.091	11.091	0.000	0.000	0.000	0.000
72	A	158	VAL	0	-0.032	-0.020	19.042	0.018	0.018	0.000	0.000	0.000	0.000
73	A	159	PRO	0	0.015	-0.001	22.204	0.269	0.269	0.000	0.000	0.000	0.000
74	A	160	LEU	0	-0.087	-0.027	19.908	0.533	0.533	0.000	0.000	0.000	0.000
75	A	161	PHE	0	0.058	0.000	23.599	0.121	0.121	0.000	0.000	0.000	0.000
76	A	162	ASP	-1	-0.847	-0.895	27.005	9.938	9.938	0.000	0.000	0.000	0.000
77	A	163	GLU	-1	-0.767	-0.867	30.166	9.981	9.981	0.000	0.000	0.000	0.000
78	A	164	PRO	0	0.019	0.016	31.812	-0.215	-0.215	0.000	0.000	0.000	0.000
79	A	165	MET	0	-0.037	-0.024	35.113	0.236	0.236	0.000	0.000	0.000	0.000
80	A	166	LEU	0	0.005	0.007	37.708	-0.208	-0.208	0.000	0.000	0.000	0.000
81	A	167	LEU	0	0.000	-0.001	40.603	0.015	0.015	0.000	0.000	0.000	0.000
82	A	168	ALA	0	-0.002	-0.002	42.167	0.047	0.047	0.000	0.000	0.000	0.000
83	A	169	ILE	0	0.001	-0.002	44.278	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	170	TYR	0	0.086	0.044	47.874	0.049	0.049	0.000	0.000	0.000	0.000
85	A	171	GLU	-1	-0.820	-0.904	49.490	6.402	6.402	0.000	0.000	0.000	0.000
86	A	172	ASP	-1	-0.939	-0.966	51.597	5.795	5.795	0.000	0.000	0.000	0.000
87	A	173	HIS	0	-0.019	-0.007	52.116	-0.099	-0.099	0.000	0.000	0.000	0.000
88	A	174	PRO	0	0.005	-0.013	54.139	0.017	0.017	0.000	0.000	0.000	0.000
89	A	175	TRP	0	-0.026	-0.021	50.257	0.002	0.002	0.000	0.000	0.000	0.000
90	A	176	ALA	0	0.040	0.037	50.854	0.100	0.100	0.000	0.000	0.000	0.000
91	A	177	ASN	0	-0.033	-0.023	51.359	0.121	0.121	0.000	0.000	0.000	0.000
92	A	178	ARG	1	0.780	0.887	51.939	-6.104	-6.104	0.000	0.000	0.000	0.000
93	A	179	GLU	-1	-0.921	-0.956	48.926	6.502	6.502	0.000	0.000	0.000	0.000
94	A	180	ALA	0	-0.003	-0.011	47.069	0.182	0.182	0.000	0.000	0.000	0.000
95	A	181	VAL	0	-0.008	0.000	47.424	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	182	PRO	0	-0.065	-0.029	47.566	0.166	0.166	0.000	0.000	0.000	0.000
97	A	183	MET	0	0.033	0.012	44.889	-0.037	-0.037	0.000	0.000	0.000	0.000
98	A	184	ALA	0	0.017	0.014	48.204	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	185	ASP	-1	-0.790	-0.888	51.706	5.913	5.913	0.000	0.000	0.000	0.000
100	A	186	LEU	0	-0.027	-0.016	46.545	-0.044	-0.044	0.000	0.000	0.000	0.000
101	A	187	ALA	0	-0.012	0.000	51.180	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	188	GLY	0	-0.033	-0.019	54.145	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	189	GLU	-1	-0.874	-0.907	51.306	5.962	5.962	0.000	0.000	0.000	0.000
104	A	190	LYS	1	0.814	0.901	51.159	-6.111	-6.111	0.000	0.000	0.000	0.000
105	A	191	LEU	0	0.005	0.004	46.234	0.104	0.104	0.000	0.000	0.000	0.000
106	A	192	LEU	0	-0.064	-0.021	45.159	-0.063	-0.063	0.000	0.000	0.000	0.000
107	A	193	MET	0	-0.007	0.002	42.511	0.130	0.130	0.000	0.000	0.000	0.000
108	A	194	LEU	0	0.013	0.002	37.491	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	195	GLU	-1	-0.825	-0.899	39.165	7.561	7.561	0.000	0.000	0.000	0.000
110	A	196	ASP	-1	-0.792	-0.876	33.230	9.514	9.514	0.000	0.000	0.000	0.000
111	A	197	GLY	0	0.009	0.004	33.211	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	198	HIS	0	-0.055	-0.018	33.874	0.113	0.113	0.000	0.000	0.000	0.000
113	A	199	CYS	0	-0.064	-0.025	36.873	0.095	0.095	0.000	0.000	0.000	0.000
114	A	200	LEU	0	0.028	0.016	37.912	0.163	0.163	0.000	0.000	0.000	0.000
115	A	201	ARG	1	0.819	0.926	39.896	-7.091	-7.091	0.000	0.000	0.000	0.000
116	A	202	ASP	-1	-0.779	-0.873	39.168	7.685	7.685	0.000	0.000	0.000	0.000
117	A	203	GLN	0	0.015	-0.023	39.629	-0.322	-0.322	0.000	0.000	0.000	0.000
118	A	204	ALA	0	-0.029	0.000	42.866	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	205	MET	0	-0.074	-0.034	44.133	-0.126	-0.126	0.000	0.000	0.000	0.000
120	A	206	GLY	0	-0.023	-0.006	46.545	-0.150	-0.150	0.000	0.000	0.000	0.000
121	A	207	PHE	0	-0.046	-0.018	46.710	-0.089	-0.089	0.000	0.000	0.000	0.000
122	A	209	PHE	0	-0.028	-0.043	40.086	0.166	0.166	0.000	0.000	0.000	0.000
123	A	210	GLU	-1	-0.876	-0.962	44.706	6.421	6.421	0.000	0.000	0.000	0.000
124	A	211	ALA	0	0.007	0.024	48.361	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	212	GLY	0	-0.009	-0.005	51.087	-0.117	-0.117	0.000	0.000	0.000	0.000
126	A	213	ALA	0	-0.022	0.005	49.929	-0.098	-0.098	0.000	0.000	0.000	0.000
127	A	214	ASP	-1	-0.910	-0.960	52.049	5.915	5.915	0.000	0.000	0.000	0.000
128	A	215	GLU	-1	-0.723	-0.862	46.978	6.919	6.919	0.000	0.000	0.000	0.000
129	A	216	ASP	-1	-0.801	-0.877	48.662	6.326	6.326	0.000	0.000	0.000	0.000
130	A	217	THR	0	0.037	0.000	47.028	0.133	0.133	0.000	0.000	0.000	0.000
131	A	218	HIS	1	0.782	0.870	47.244	-6.098	-6.098	0.000	0.000	0.000	0.000
132	A	219	PHE	0	0.041	0.016	44.572	0.034	0.034	0.000	0.000	0.000	0.000
133	A	220	ARG	1	0.866	0.938	42.520	-6.924	-6.924	0.000	0.000	0.000	0.000
134	A	221	ALA	0	0.016	0.021	40.828	0.186	0.186	0.000	0.000	0.000	0.000
135	A	222	THR	0	-0.061	-0.053	40.127	0.038	0.038	0.000	0.000	0.000	0.000
136	A	223	SER	0	0.004	-0.010	36.092	0.287	0.287	0.000	0.000	0.000	0.000
137	A	224	LEU	0	0.079	0.031	34.511	-0.215	-0.215	0.000	0.000	0.000	0.000
138	A	225	GLU	-1	-0.739	-0.809	35.612	8.588	8.588	0.000	0.000	0.000	0.000
139	A	226	THR	0	-0.047	-0.011	38.429	-0.134	-0.134	0.000	0.000	0.000	0.000
140	A	227	LEU	0	0.013	0.012	40.388	-0.207	-0.207	0.000	0.000	0.000	0.000
141	A	228	ARG	1	0.782	0.865	36.258	-8.642	-8.642	0.000	0.000	0.000	0.000
142	A	229	ASN	0	0.006	-0.007	41.159	-0.173	-0.173	0.000	0.000	0.000	0.000
143	A	230	MET	0	-0.041	-0.018	44.262	-0.175	-0.175	0.000	0.000	0.000	0.000
144	A	231	VAL	0	-0.035	0.000	45.191	-0.170	-0.170	0.000	0.000	0.000	0.000
145	A	232	ALA	0	0.016	0.005	45.896	-0.151	-0.151	0.000	0.000	0.000	0.000
146	A	233	ALA	0	-0.075	-0.030	47.806	-0.140	-0.140	0.000	0.000	0.000	0.000
147	A	234	GLY	0	0.024	0.009	50.377	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	235	SER	0	-0.072	-0.034	49.926	-0.103	-0.103	0.000	0.000	0.000	0.000
149	A	236	GLY	0	-0.003	-0.007	49.918	-0.040	-0.040	0.000	0.000	0.000	0.000
150	A	237	ILE	0	0.017	0.014	47.567	0.050	0.050	0.000	0.000	0.000	0.000
151	A	238	THR	0	0.001	-0.034	41.899	0.097	0.097	0.000	0.000	0.000	0.000
152	A	239	LEU	0	0.010	0.019	40.708	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	240	LEU	0	0.007	0.001	37.643	0.102	0.102	0.000	0.000	0.000	0.000
154	A	241	PRO	0	0.014	0.003	33.199	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	242	ALA	0	0.042	0.022	33.350	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	243	LEU	0	-0.051	-0.023	27.388	0.035	0.035	0.000	0.000	0.000	0.000
157	A	244	ALA	0	-0.019	0.001	31.459	0.131	0.131	0.000	0.000	0.000	0.000
158	A	245	VAL	0	-0.022	-0.002	33.996	-0.341	-0.341	0.000	0.000	0.000	0.000
159	A	246	PRO	0	-0.047	-0.006	35.542	0.239	0.239	0.000	0.000	0.000	0.000
160	A	247	PRO	0	0.005	-0.015	35.262	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	248	GLU	-1	-0.838	-0.898	37.811	8.010	8.010	0.000	0.000	0.000	0.000
162	A	249	ARG	1	0.864	0.924	41.583	-6.761	-6.761	0.000	0.000	0.000	0.000
163	A	250	LYS	1	0.785	0.868	43.907	-6.575	-6.575	0.000	0.000	0.000	0.000
164	A	251	ARG	1	0.801	0.877	38.065	-8.129	-8.129	0.000	0.000	0.000	0.000
165	A	252	ASP	-1	-0.866	-0.930	41.968	7.596	7.596	0.000	0.000	0.000	0.000
166	A	253	GLY	0	0.035	0.027	45.417	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	254	VAL	0	-0.043	-0.020	43.950	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	255	VAL	0	-0.014	-0.012	46.056	0.043	0.043	0.000	0.000	0.000	0.000
169	A	256	TYR	0	0.033	0.009	41.129	0.086	0.086	0.000	0.000	0.000	0.000
170	A	257	LEU	0	-0.042	-0.018	43.613	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	258	PRO	0	0.020	0.001	42.369	0.079	0.079	0.000	0.000	0.000	0.000
172	A	259	ALA	0	0.046	0.043	42.414	-0.216	-0.216	0.000	0.000	0.000	0.000
173	A	260	ILE	0	-0.013	-0.028	43.079	0.126	0.126	0.000	0.000	0.000	0.000
174	A	261	LYS	1	0.908	0.963	45.409	-6.371	-6.371	0.000	0.000	0.000	0.000
175	A	262	PRO	0	0.049	0.026	42.742	-0.151	-0.151	0.000	0.000	0.000	0.000
176	A	263	GLU	-1	-0.810	-0.903	38.559	8.243	8.243	0.000	0.000	0.000	0.000
177	A	264	PRO	0	-0.030	-0.009	39.811	0.106	0.106	0.000	0.000	0.000	0.000
178	A	265	ARG	1	0.827	0.891	33.575	-8.803	-8.803	0.000	0.000	0.000	0.000
179	A	266	ARG	1	0.760	0.857	30.993	-10.011	-10.011	0.000	0.000	0.000	0.000
180	A	267	THR	0	0.016	-0.007	28.422	0.130	0.130	0.000	0.000	0.000	0.000
181	A	268	ILE	0	-0.032	-0.003	25.039	0.018	0.018	0.000	0.000	0.000	0.000
182	A	269	GLY	0	0.055	0.011	24.105	0.157	0.157	0.000	0.000	0.000	0.000
183	A	270	LEU	0	-0.046	-0.012	17.131	0.082	0.082	0.000	0.000	0.000	0.000
184	A	271	VAL	0	0.021	0.009	21.603	-0.181	-0.181	0.000	0.000	0.000	0.000
185	A	272	TYR	0	-0.037	-0.057	17.952	0.431	0.431	0.000	0.000	0.000	0.000
186	A	273	ARG	1	0.890	0.937	17.383	-15.252	-15.252	0.000	0.000	0.000	0.000
187	A	274	PRO	0	0.068	0.028	20.364	0.680	0.680	0.000	0.000	0.000	0.000
188	A	275	GLY	0	-0.004	-0.008	20.265	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	276	SER	0	-0.038	-0.005	15.980	0.266	0.266	0.000	0.000	0.000	0.000
190	A	277	PRO	0	0.023	-0.006	14.066	0.607	0.607	0.000	0.000	0.000	0.000
191	A	278	LEU	0	-0.017	-0.002	9.758	1.087	1.087	0.000	0.000	0.000	0.000
192	A	279	ARG	1	0.896	0.938	11.831	-14.695	-14.695	0.000	0.000	0.000	0.000
193	A	280	SER	0	-0.012	0.003	9.103	-0.185	-0.185	0.000	0.000	0.000	0.000
194	A	281	ARG	1	0.884	0.930	4.999	-34.302	-34.236	-0.001	-0.017	-0.048	0.000
195	A	282	TYR	0	-0.040	-0.057	10.353	-0.307	-0.307	0.000	0.000	0.000	0.000
196	A	283	GLU	-1	-0.750	-0.843	13.273	15.711	15.711	0.000	0.000	0.000	0.000
197	A	284	GLN	0	-0.039	-0.027	6.739	0.415	0.415	0.000	0.000	0.000	0.000
198	A	285	LEU	0	-0.006	0.000	11.787	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	286	ALA	0	0.027	0.009	13.570	-0.718	-0.718	0.000	0.000	0.000	0.000
200	A	287	GLU	-1	-0.826	-0.906	14.571	15.607	15.607	0.000	0.000	0.000	0.000
201	A	288	ALA	0	-0.016	-0.010	13.476	-0.512	-0.512	0.000	0.000	0.000	0.000
202	A	289	ILE	0	-0.011	-0.013	15.592	-0.737	-0.737	0.000	0.000	0.000	0.000
203	A	290	ARG	1	0.799	0.884	18.624	-14.940	-14.940	0.000	0.000	0.000	0.000
204	A	291	ALA	0	-0.017	-0.012	18.007	-0.612	-0.612	0.000	0.000	0.000	0.000
205	A	292	ARG	1	0.774	0.882	19.440	-13.732	-13.732	0.000	0.000	0.000	0.000
206	A	293	MET	0	-0.045	-0.019	21.117	-0.489	-0.489	0.000	0.000	0.000	0.000
207	A	294	ASP	-1	-0.797	-0.887	23.709	11.967	11.967	0.000	0.000	0.000	0.000
208	A	295	GLY	0	-0.031	-0.003	25.623	0.091	0.091	0.000	0.000	0.000	0.000
209	A	296	HIS	0	-0.030	-0.002	26.902	0.031	0.031	0.000	0.000	0.000	0.000
210	A	297	PHE	0	-0.019	-0.023	28.368	-0.170	-0.170	0.000	0.000	0.000	0.000
211	A	298	ASP	-1	-0.970	-0.968	31.747	9.455	9.455	0.000	0.000	0.000	0.000

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