FMO DATABASE

FMODB ID: 2LLJR

Calculation Name: 3LYP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3LYP

Chain ID: A

ChEMBL ID:

UniProt ID: Q4K6H7

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2375352.683868
FMO2-HF: Nuclear repulsion	2295271.975911
FMO2-HF: Total energy	-80080.707957
FMO2-MP2: Total energy	-80315.046732

3D Structure Molmil

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:8:ARG)

Summations of interaction energy for fragment #1(A:8:ARG)

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.
-213.86	-207.831	27.505	-16.752	-16.779	-0.169

Interaction energy analysis for fragmet #1(A:8:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.898

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	10	ALA	0	0.036	0.025	3.335	-14.081	-11.030	0.116	-1.531	-1.636	-0.002
4	A	11	CYS	0	-0.023	-0.024	5.351	5.374	5.456	-0.001	-0.006	-0.075	0.000
5	A	12	TYR	0	0.009	0.024	8.796	1.057	1.057	0.000	0.000	0.000	0.000
6	A	13	SER	0	0.037	0.001	11.802	0.608	0.608	0.000	0.000	0.000	0.000
7	A	14	ASP	-1	-0.787	-0.866	14.306	-15.496	-15.496	0.000	0.000	0.000	0.000
8	A	15	PRO	0	0.003	-0.001	16.823	-0.730	-0.730	0.000	0.000	0.000	0.000
9	A	16	ALA	0	0.063	0.041	17.765	0.267	0.267	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.750	-0.856	19.623	-15.201	-15.201	0.000	0.000	0.000	0.000
11	A	18	HIS	0	-0.077	-0.052	19.639	-1.080	-1.080	0.000	0.000	0.000	0.000
12	A	19	TYR	0	-0.057	-0.059	19.930	-0.526	-0.526	0.000	0.000	0.000	0.000
13	A	20	SER	0	-0.015	-0.054	15.737	-1.210	-1.210	0.000	0.000	0.000	0.000
14	A	21	HIS	0	0.011	0.030	15.106	-0.640	-0.640	0.000	0.000	0.000	0.000
15	A	22	ARG	1	0.866	0.922	16.103	13.633	13.633	0.000	0.000	0.000	0.000
16	A	23	VAL	0	0.002	0.001	11.679	-0.498	-0.498	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.778	0.841	11.353	18.344	18.344	0.000	0.000	0.000	0.000
18	A	25	ILE	0	-0.007	0.005	12.050	-0.952	-0.952	0.000	0.000	0.000	0.000
19	A	26	VAL	0	0.007	0.001	11.801	-0.719	-0.719	0.000	0.000	0.000	0.000
20	A	27	LEU	0	-0.036	-0.029	6.892	-1.189	-1.189	0.000	0.000	0.000	0.000
21	A	28	ALA	0	-0.007	0.016	8.375	-2.823	-2.823	0.000	0.000	0.000	0.000
22	A	29	GLU	-1	-0.765	-0.869	10.767	-17.629	-17.629	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.715	0.846	9.489	21.500	21.500	0.000	0.000	0.000	0.000
24	A	31	GLY	0	0.017	0.022	8.454	-1.183	-1.183	0.000	0.000	0.000	0.000
25	A	32	VAL	0	-0.038	-0.023	4.647	-2.884	-2.792	-0.001	-0.012	-0.077	0.000
26	A	33	SER	0	-0.038	-0.024	2.654	-16.958	-14.227	0.428	-1.528	-1.631	-0.016
27	A	34	ALA	0	-0.017	0.011	1.830	-29.421	-32.031	11.664	-4.752	-4.302	-0.047
28	A	35	GLU	-1	-0.835	-0.909	1.733	-99.778	-99.568	13.735	-7.453	-6.492	-0.090
29	A	36	ILE	0	-0.010	-0.007	4.932	5.727	5.768	-0.001	-0.003	-0.036	0.000
30	A	37	ILE	0	-0.020	-0.003	7.267	2.181	2.181	0.000	0.000	0.000	0.000
31	A	38	SER	0	0.002	-0.009	10.657	1.463	1.463	0.000	0.000	0.000	0.000
32	A	39	VAL	0	-0.073	-0.041	14.291	0.251	0.251	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.868	-0.939	16.791	-13.705	-13.705	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.025	-0.011	19.811	0.738	0.738	0.000	0.000	0.000	0.000
35	A	42	GLY	0	0.062	0.030	20.912	-0.267	-0.267	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.828	0.922	18.523	14.148	14.148	0.000	0.000	0.000	0.000
37	A	44	GLN	0	0.074	0.022	17.994	-0.309	-0.309	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.040	0.021	13.422	0.569	0.569	0.000	0.000	0.000	0.000
39	A	46	PRO	0	-0.016	-0.018	14.470	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	47	LYS	1	0.875	0.916	7.827	22.209	22.209	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.004	0.021	10.875	-0.940	-0.940	0.000	0.000	0.000	0.000
42	A	49	ILE	0	0.002	-0.008	12.746	0.304	0.304	0.000	0.000	0.000	0.000
43	A	50	GLU	-1	-0.910	-0.925	11.108	-19.088	-19.088	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.021	-0.011	9.379	0.204	0.204	0.000	0.000	0.000	0.000
45	A	52	ASN	0	0.006	-0.009	12.724	0.978	0.978	0.000	0.000	0.000	0.000
46	A	53	PRO	0	-0.003	0.005	15.401	0.158	0.158	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.033	-0.014	18.689	0.729	0.729	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.007	0.001	17.431	0.282	0.282	0.000	0.000	0.000	0.000
49	A	56	SER	0	0.000	0.015	17.743	0.045	0.045	0.000	0.000	0.000	0.000
50	A	57	LEU	0	-0.040	0.000	15.699	-1.254	-1.254	0.000	0.000	0.000	0.000
51	A	58	PRO	0	0.021	0.011	14.205	0.824	0.824	0.000	0.000	0.000	0.000
52	A	59	THR	0	-0.043	-0.045	11.457	1.445	1.445	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.002	0.012	7.934	-1.632	-1.632	0.000	0.000	0.000	0.000
54	A	61	VAL	0	-0.001	-0.020	5.430	3.054	3.054	0.000	0.000	0.000	0.000
55	A	62	ASP	-1	-0.753	-0.858	2.551	-57.590	-56.212	1.451	-1.206	-1.622	-0.014
56	A	63	ARG	1	0.699	0.782	2.921	38.348	39.363	0.115	-0.259	-0.872	0.000
57	A	64	ASP	-1	-0.855	-0.889	5.230	-25.830	-25.791	-0.001	-0.002	-0.036	0.000
58	A	65	LEU	0	-0.064	-0.014	7.593	1.935	1.935	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.047	0.017	8.165	-1.919	-1.919	0.000	0.000	0.000	0.000
60	A	67	LEU	0	-0.015	0.001	10.795	1.538	1.538	0.000	0.000	0.000	0.000
61	A	68	TRP	0	0.015	-0.007	13.403	-1.371	-1.371	0.000	0.000	0.000	0.000
62	A	69	GLU	-1	-0.707	-0.809	16.177	-14.443	-14.443	0.000	0.000	0.000	0.000
63	A	70	SER	0	-0.035	-0.023	17.191	-0.679	-0.679	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.039	-0.057	17.184	-0.690	-0.690	0.000	0.000	0.000	0.000
65	A	72	VAL	0	0.015	0.012	16.937	-0.392	-0.392	0.000	0.000	0.000	0.000
66	A	73	VAL	0	0.004	0.004	12.220	-0.851	-0.851	0.000	0.000	0.000	0.000
67	A	74	MET	0	-0.030	-0.016	13.516	-1.172	-1.172	0.000	0.000	0.000	0.000
68	A	75	GLU	-1	-0.768	-0.851	15.128	-15.031	-15.031	0.000	0.000	0.000	0.000
69	A	76	TYR	0	0.014	0.009	9.471	0.158	0.158	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.010	-0.023	8.588	-1.098	-1.098	0.000	0.000	0.000	0.000
71	A	78	ASP	-1	-0.794	-0.900	11.932	-17.969	-17.969	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.881	-0.935	14.837	-15.341	-15.341	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.869	0.948	7.759	29.690	29.690	0.000	0.000	0.000	0.000
74	A	81	TYR	0	-0.012	-0.014	6.078	-2.713	-2.713	0.000	0.000	0.000	0.000
75	A	82	PRO	0	0.030	0.018	11.482	0.536	0.536	0.000	0.000	0.000	0.000
76	A	83	HIS	0	-0.016	0.019	13.520	1.572	1.572	0.000	0.000	0.000	0.000
77	A	84	PRO	0	0.064	0.030	12.789	-1.552	-1.552	0.000	0.000	0.000	0.000
78	A	85	PRO	0	0.003	0.009	15.723	-0.745	-0.745	0.000	0.000	0.000	0.000
79	A	86	LEU	0	0.019	0.009	14.565	0.475	0.475	0.000	0.000	0.000	0.000
80	A	87	LEU	0	-0.023	-0.010	18.619	0.778	0.778	0.000	0.000	0.000	0.000
81	A	88	PRO	0	0.004	0.001	21.470	-0.094	-0.094	0.000	0.000	0.000	0.000
82	A	89	VAL	0	0.042	0.028	23.785	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	90	TYR	0	0.023	0.011	25.087	0.014	0.014	0.000	0.000	0.000	0.000
84	A	91	PRO	0	0.044	0.009	28.217	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	92	VAL	0	0.034	0.017	29.319	-0.123	-0.123	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.011	0.015	28.504	0.024	0.024	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.840	0.916	19.795	14.226	14.226	0.000	0.000	0.000	0.000
88	A	95	ALA	0	0.003	0.003	26.389	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	96	ASN	0	0.011	-0.002	29.049	0.114	0.114	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.024	0.010	24.617	0.020	0.020	0.000	0.000	0.000	0.000
91	A	98	ARG	1	0.835	0.876	21.602	13.422	13.422	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.019	-0.002	26.248	0.035	0.035	0.000	0.000	0.000	0.000
93	A	100	LEU	0	-0.008	-0.008	27.916	0.194	0.194	0.000	0.000	0.000	0.000
94	A	101	ILE	0	0.026	0.012	22.104	0.083	0.083	0.000	0.000	0.000	0.000
95	A	102	HIS	0	0.003	0.004	26.029	-0.194	-0.194	0.000	0.000	0.000	0.000
96	A	103	ARG	1	0.856	0.908	28.523	9.366	9.366	0.000	0.000	0.000	0.000
97	A	104	ILE	0	0.019	0.025	25.900	0.238	0.238	0.000	0.000	0.000	0.000
98	A	105	GLN	0	0.051	0.017	25.510	-0.393	-0.393	0.000	0.000	0.000	0.000
99	A	106	ARG	1	0.853	0.909	28.160	8.982	8.982	0.000	0.000	0.000	0.000
100	A	107	ASP	-1	-0.826	-0.897	31.971	-8.987	-8.987	0.000	0.000	0.000	0.000
101	A	108	TRP	0	-0.016	-0.027	29.353	0.095	0.095	0.000	0.000	0.000	0.000
102	A	109	CYS	0	-0.030	-0.004	26.722	-0.187	-0.187	0.000	0.000	0.000	0.000
103	A	110	GLY	0	0.040	0.037	28.895	-0.016	-0.016	0.000	0.000	0.000	0.000
104	A	111	GLN	0	-0.022	-0.026	31.915	0.140	0.140	0.000	0.000	0.000	0.000
105	A	112	VAL	0	-0.005	-0.007	26.900	0.126	0.126	0.000	0.000	0.000	0.000
106	A	113	ASP	-1	-0.750	-0.840	27.380	-11.873	-11.873	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.033	-0.007	29.971	0.160	0.160	0.000	0.000	0.000	0.000
108	A	115	ILE	0	-0.028	-0.012	32.463	0.296	0.296	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.022	0.005	26.801	0.109	0.109	0.000	0.000	0.000	0.000
110	A	117	ASP	-1	-0.790	-0.838	30.868	-9.850	-9.850	0.000	0.000	0.000	0.000
111	A	118	PRO	0	0.044	0.021	31.675	0.364	0.364	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.799	0.856	33.313	9.793	9.793	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.056	-0.027	35.739	0.345	0.345	0.000	0.000	0.000	0.000
114	A	121	LYS	1	0.966	0.974	38.333	7.262	7.262	0.000	0.000	0.000	0.000
115	A	122	GLU	-1	-0.701	-0.830	39.120	-8.428	-8.428	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.005	-0.007	41.382	-0.041	-0.041	0.000	0.000	0.000	0.000
117	A	124	ALA	0	-0.006	0.001	40.672	0.030	0.030	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.830	0.910	35.186	8.801	8.801	0.000	0.000	0.000	0.000
119	A	126	VAL	0	-0.030	-0.016	38.455	-0.101	-0.101	0.000	0.000	0.000	0.000
120	A	127	GLN	0	-0.051	-0.040	40.991	0.078	0.078	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.058	0.029	36.164	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	129	ARG	1	0.800	0.878	36.082	8.498	8.498	0.000	0.000	0.000	0.000
123	A	130	LYS	1	0.807	0.902	37.528	7.215	7.215	0.000	0.000	0.000	0.000
124	A	131	GLU	-1	-0.837	-0.904	38.853	-7.933	-7.933	0.000	0.000	0.000	0.000
125	A	132	LEU	0	0.006	0.012	31.371	-0.041	-0.041	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.909	0.947	35.611	7.668	7.668	0.000	0.000	0.000	0.000
127	A	134	GLU	-1	-0.814	-0.872	37.260	-7.406	-7.406	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.022	0.006	36.159	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.022	0.006	31.236	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	137	THR	0	-0.019	-0.035	35.177	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	138	GLY	0	-0.029	0.000	38.324	0.075	0.075	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.025	-0.005	33.475	0.086	0.086	0.000	0.000	0.000	0.000
133	A	140	SER	0	-0.017	-0.024	35.064	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	141	PRO	0	-0.010	-0.015	35.927	-0.117	-0.117	0.000	0.000	0.000	0.000
135	A	142	LEU	0	0.019	0.015	34.344	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	143	PHE	0	-0.046	-0.022	28.768	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.044	-0.024	33.250	-0.114	-0.114	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.919	-0.955	35.181	-8.396	-8.396	0.000	0.000	0.000	0.000
139	A	146	LYS	1	0.795	0.890	30.655	9.446	9.446	0.000	0.000	0.000	0.000
140	A	147	PRO	0	-0.010	0.023	27.920	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	148	PHE	0	0.024	0.013	22.656	-0.293	-0.293	0.000	0.000	0.000	0.000
142	A	149	PHE	0	0.015	-0.009	26.446	0.525	0.525	0.000	0.000	0.000	0.000
143	A	150	LEU	0	-0.039	-0.016	28.032	-0.093	-0.093	0.000	0.000	0.000	0.000
144	A	151	SER	0	-0.050	-0.042	24.983	0.144	0.144	0.000	0.000	0.000	0.000
145	A	152	GLU	-1	-0.810	-0.915	27.786	-9.846	-9.846	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.943	-0.971	22.398	-13.454	-13.454	0.000	0.000	0.000	0.000
147	A	154	GLN	0	0.005	0.031	18.469	0.963	0.963	0.000	0.000	0.000	0.000
148	A	155	SER	0	0.007	-0.023	20.333	-0.365	-0.365	0.000	0.000	0.000	0.000
149	A	156	LEU	0	0.058	0.004	16.375	-0.235	-0.235	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.007	0.000	19.990	0.124	0.124	0.000	0.000	0.000	0.000
151	A	158	ASP	-1	-0.715	-0.807	21.656	-12.528	-12.528	0.000	0.000	0.000	0.000
152	A	159	CYS	0	-0.067	-0.020	17.725	-0.284	-0.284	0.000	0.000	0.000	0.000
153	A	160	CYS	0	-0.028	-0.015	19.714	-0.287	-0.287	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.011	0.005	22.284	0.378	0.378	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.001	-0.004	20.455	0.327	0.327	0.000	0.000	0.000	0.000
156	A	163	PRO	0	0.019	0.011	19.738	0.379	0.379	0.000	0.000	0.000	0.000
157	A	164	ILE	0	0.012	0.011	22.356	0.339	0.339	0.000	0.000	0.000	0.000
158	A	165	LEU	0	0.021	-0.010	26.119	0.367	0.367	0.000	0.000	0.000	0.000
159	A	166	TRP	0	-0.025	-0.025	23.340	0.432	0.432	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.793	0.859	20.189	14.789	14.789	0.000	0.000	0.000	0.000
161	A	168	LEU	0	-0.033	0.000	27.014	0.342	0.342	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.047	0.018	29.275	0.326	0.326	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.022	0.016	27.523	0.305	0.305	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.029	0.001	28.903	0.146	0.146	0.000	0.000	0.000	0.000
165	A	172	GLY	0	-0.001	0.010	32.143	0.313	0.313	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.075	-0.049	33.107	0.322	0.322	0.000	0.000	0.000	0.000
167	A	174	GLU	-1	-0.910	-0.935	34.344	-8.541	-8.541	0.000	0.000	0.000	0.000
168	A	175	LEU	0	-0.016	-0.019	33.284	0.163	0.163	0.000	0.000	0.000	0.000
169	A	176	PRO	0	0.009	0.010	37.309	0.109	0.109	0.000	0.000	0.000	0.000
170	A	177	ARG	1	1.001	0.973	39.559	7.432	7.432	0.000	0.000	0.000	0.000
171	A	178	GLN	0	-0.017	-0.006	40.921	-0.095	-0.095	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.025	0.017	36.632	0.005	0.005	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.829	0.894	36.342	8.275	8.275	0.000	0.000	0.000	0.000
174	A	181	PRO	0	0.045	0.023	35.477	-0.202	-0.202	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.021	0.018	30.592	-0.295	-0.295	0.000	0.000	0.000	0.000
176	A	183	LEU	0	-0.007	-0.013	31.245	-0.354	-0.354	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.774	-0.869	31.514	-9.138	-9.138	0.000	0.000	0.000	0.000
178	A	185	TYR	0	-0.112	-0.080	25.132	-0.332	-0.332	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.037	-0.011	27.224	-0.332	-0.332	0.000	0.000	0.000	0.000
180	A	187	GLU	-1	-0.978	-0.973	26.764	-10.240	-10.240	0.000	0.000	0.000	0.000
181	A	188	ARG	1	0.838	0.915	27.067	10.134	10.134	0.000	0.000	0.000	0.000
182	A	189	GLN	0	0.003	-0.017	22.409	-0.895	-0.895	0.000	0.000	0.000	0.000
183	A	190	PHE	0	-0.029	-0.028	22.190	-0.612	-0.612	0.000	0.000	0.000	0.000
184	A	191	ALA	0	0.009	0.017	22.388	-0.445	-0.445	0.000	0.000	0.000	0.000
185	A	192	ARG	1	0.763	0.863	17.968	15.492	15.492	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.896	-0.950	15.307	-18.722	-18.722	0.000	0.000	0.000	0.000
187	A	194	ALA	0	0.027	0.018	14.194	-0.728	-0.728	0.000	0.000	0.000	0.000
188	A	195	PHE	0	0.024	0.017	14.762	-0.742	-0.742	0.000	0.000	0.000	0.000
189	A	196	GLN	0	0.030	0.023	17.162	-0.383	-0.383	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.020	0.005	11.862	-0.134	-0.134	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.072	-0.040	12.689	-0.978	-0.978	0.000	0.000	0.000	0.000
192	A	199	LEU	0	-0.054	-0.003	14.068	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	200	SER	0	0.010	-0.033	16.110	-0.206	-0.206	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.006	-0.010	16.961	0.754	0.754	0.000	0.000	0.000	0.000
195	A	202	VAL	0	0.072	0.036	19.839	0.561	0.561	0.000	0.000	0.000	0.000
196	A	203	GLU	-1	-0.718	-0.825	17.926	-16.795	-16.795	0.000	0.000	0.000	0.000
197	A	204	ARG	1	0.786	0.901	17.402	17.004	17.004	0.000	0.000	0.000	0.000
198	A	205	ASP	-1	-0.878	-0.938	22.769	-12.523	-12.523	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.124	-0.036	23.285	0.532	0.532	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.804	0.907	26.065	11.709	11.709	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:ARG)