FMO DATABASE

FMODB ID: ZVV5N

Calculation Name: 5X15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X15

Chain ID: A

ChEMBL ID:

UniProt ID: Q9FBS9

Base Structure: X-ray

Registration Date: 2023-09-21

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2079236.083954
FMO2-HF: Nuclear repulsion	2003898.246995
FMO2-HF: Total energy	-75337.836959
FMO2-MP2: Total energy	-75557.865464

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:34:ARG)

Summations of interaction energy for fragment #1(A:34: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.
-140.861	-140.16	8.616	-4.762	-4.556	-0.003

Interaction energy analysis for fragmet #1(A:34:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.974 / q_NPA : 0.990

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	36	ASP	-1	-0.792	-0.905	3.733	-26.542	-24.946	-0.008	-0.853	-0.735	0.002
4	A	37	GLY	0	0.010	0.004	6.464	0.556	0.556	0.000	0.000	0.000	0.000
5	A	38	GLU	-1	-0.871	-0.931	7.704	-15.676	-15.676	0.000	0.000	0.000	0.000
6	A	39	LEU	0	0.002	0.022	9.248	1.233	1.233	0.000	0.000	0.000	0.000
7	A	40	VAL	0	-0.007	-0.002	6.760	1.141	1.141	0.000	0.000	0.000	0.000
8	A	41	ARG	1	0.852	0.915	10.005	20.447	20.447	0.000	0.000	0.000	0.000
9	A	42	SER	0	-0.011	-0.019	13.103	1.060	1.060	0.000	0.000	0.000	0.000
10	A	43	LEU	0	0.036	0.002	12.585	0.870	0.870	0.000	0.000	0.000	0.000
11	A	44	ASN	0	-0.069	-0.038	14.297	1.306	1.306	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.887	0.941	15.910	13.071	13.071	0.000	0.000	0.000	0.000
13	A	46	VAL	0	0.012	0.034	18.481	0.581	0.581	0.000	0.000	0.000	0.000
14	A	47	SER	0	-0.025	-0.014	19.862	-0.255	-0.255	0.000	0.000	0.000	0.000
15	A	48	SER	0	0.019	-0.008	19.973	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	49	ALA	0	0.042	0.027	20.962	-0.090	-0.090	0.000	0.000	0.000	0.000
17	A	50	THR	0	-0.022	-0.032	22.829	0.196	0.196	0.000	0.000	0.000	0.000
18	A	51	ALA	0	0.014	0.002	18.242	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.057	-0.029	20.330	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.010	0.004	21.883	0.130	0.130	0.000	0.000	0.000	0.000
21	A	54	LYS	1	0.867	0.923	21.567	11.317	11.317	0.000	0.000	0.000	0.000
22	A	55	LEU	0	0.005	0.002	16.738	-0.199	-0.199	0.000	0.000	0.000	0.000
23	A	56	HIS	0	-0.037	-0.018	20.854	-0.092	-0.092	0.000	0.000	0.000	0.000
24	A	57	GLU	-1	-0.932	-0.962	24.352	-9.892	-9.892	0.000	0.000	0.000	0.000
25	A	58	LEU	0	-0.064	-0.023	19.297	0.041	0.041	0.000	0.000	0.000	0.000
26	A	59	GLY	0	-0.022	-0.001	22.540	-0.243	-0.243	0.000	0.000	0.000	0.000
27	A	60	ILE	0	-0.071	-0.044	17.917	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	61	ARG	1	0.993	0.989	21.830	9.969	9.969	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.683	0.833	22.433	12.214	12.214	0.000	0.000	0.000	0.000
30	A	63	SER	0	0.119	0.065	18.615	-0.333	-0.333	0.000	0.000	0.000	0.000
31	A	64	TYR	0	0.058	0.037	18.886	-0.414	-0.414	0.000	0.000	0.000	0.000
32	A	65	LEU	0	0.007	-0.003	17.053	0.347	0.347	0.000	0.000	0.000	0.000
33	A	66	SER	0	-0.022	-0.015	21.234	0.364	0.364	0.000	0.000	0.000	0.000
34	A	67	GLY	0	0.008	-0.002	24.588	0.158	0.158	0.000	0.000	0.000	0.000
35	A	68	PRO	0	-0.057	-0.021	20.441	0.287	0.287	0.000	0.000	0.000	0.000
36	A	69	THR	0	-0.028	-0.010	23.257	0.132	0.132	0.000	0.000	0.000	0.000
37	A	70	ALA	0	0.035	0.022	23.742	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.022	-0.008	24.321	0.487	0.487	0.000	0.000	0.000	0.000
39	A	72	ASP	-1	-0.881	-0.957	24.969	-10.680	-10.680	0.000	0.000	0.000	0.000
40	A	73	LEU	0	-0.014	0.003	25.670	-0.281	-0.281	0.000	0.000	0.000	0.000
41	A	74	GLY	0	-0.044	-0.019	26.090	0.098	0.098	0.000	0.000	0.000	0.000
42	A	75	ASN	0	-0.065	-0.040	21.238	-0.414	-0.414	0.000	0.000	0.000	0.000
43	A	76	LYS	1	0.790	0.879	17.969	12.910	12.910	0.000	0.000	0.000	0.000
44	A	77	VAL	0	-0.036	-0.014	13.246	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	78	THR	0	-0.011	0.003	11.897	0.524	0.524	0.000	0.000	0.000	0.000
46	A	79	GLY	0	0.025	0.008	8.269	-0.251	-0.251	0.000	0.000	0.000	0.000
47	A	80	PRO	0	-0.055	-0.011	3.965	0.895	1.051	-0.001	-0.020	-0.135	0.000
48	A	81	ALA	0	0.010	0.005	6.828	0.706	0.706	0.000	0.000	0.000	0.000
49	A	82	ARG	1	0.801	0.905	4.378	35.643	35.785	-0.001	-0.005	-0.136	0.000
50	A	83	THR	0	-0.038	-0.050	9.595	1.626	1.626	0.000	0.000	0.000	0.000
51	A	84	LEU	0	0.013	0.020	12.125	0.249	0.249	0.000	0.000	0.000	0.000
52	A	85	GLN	0	-0.027	-0.026	15.056	0.843	0.843	0.000	0.000	0.000	0.000
53	A	86	PHE	0	0.016	0.005	17.909	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	87	MET	0	-0.017	0.005	21.107	0.186	0.186	0.000	0.000	0.000	0.000
55	A	88	PRO	0	0.040	-0.002	24.388	0.141	0.141	0.000	0.000	0.000	0.000
56	A	89	GLN	0	-0.080	-0.048	28.001	-0.419	-0.419	0.000	0.000	0.000	0.000
57	A	90	ARG	1	0.891	0.947	28.989	10.189	10.189	0.000	0.000	0.000	0.000
58	A	91	GLU	-1	-0.874	-0.941	30.411	-9.279	-9.279	0.000	0.000	0.000	0.000
59	A	92	ASP	-1	-0.937	-0.958	31.240	-9.214	-9.214	0.000	0.000	0.000	0.000
60	A	93	VAL	0	-0.087	-0.037	27.211	0.141	0.141	0.000	0.000	0.000	0.000
61	A	105	SER	0	0.054	0.009	22.472	0.139	0.139	0.000	0.000	0.000	0.000
62	A	106	THR	0	0.013	-0.006	18.793	-0.521	-0.521	0.000	0.000	0.000	0.000
63	A	107	ALA	0	0.039	0.033	16.742	-0.873	-0.873	0.000	0.000	0.000	0.000
64	A	108	LEU	0	0.031	0.011	15.778	-0.980	-0.980	0.000	0.000	0.000	0.000
65	A	109	TRP	0	-0.028	-0.022	16.110	-0.306	-0.306	0.000	0.000	0.000	0.000
66	A	110	ALA	0	-0.001	0.004	12.554	-0.602	-0.602	0.000	0.000	0.000	0.000
67	A	111	VAL	0	0.037	0.029	11.527	-1.482	-1.482	0.000	0.000	0.000	0.000
68	A	112	LEU	0	-0.017	-0.006	11.619	-1.189	-1.189	0.000	0.000	0.000	0.000
69	A	113	GLU	-1	-0.822	-0.895	12.128	-19.655	-19.655	0.000	0.000	0.000	0.000
70	A	114	GLU	-1	-0.839	-0.878	6.500	-38.964	-38.964	0.000	0.000	0.000	0.000
71	A	115	VAL	0	-0.072	-0.015	7.519	-3.713	-3.713	0.000	0.000	0.000	0.000
72	A	116	GLN	0	-0.021	-0.015	2.054	-12.710	-13.979	8.627	-3.875	-3.484	-0.005
73	A	117	PRO	0	-0.037	-0.038	7.312	0.770	0.770	0.000	0.000	0.000	0.000
74	A	118	GLY	0	0.006	0.007	7.213	-1.372	-1.372	0.000	0.000	0.000	0.000
75	A	119	ASP	-1	-0.793	-0.886	5.907	-34.949	-34.949	0.000	0.000	0.000	0.000
76	A	120	VAL	0	-0.018	-0.005	7.992	2.419	2.419	0.000	0.000	0.000	0.000
77	A	121	LEU	0	-0.038	-0.004	11.054	-0.930	-0.930	0.000	0.000	0.000	0.000
78	A	122	VAL	0	0.020	0.009	12.496	1.539	1.539	0.000	0.000	0.000	0.000
79	A	123	VAL	0	-0.012	-0.015	14.655	-0.519	-0.519	0.000	0.000	0.000	0.000
80	A	124	GLN	0	0.055	0.038	17.716	0.050	0.050	0.000	0.000	0.000	0.000
81	A	125	ALA	0	0.002	-0.017	19.905	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	126	TYR	0	-0.023	-0.030	22.706	0.496	0.496	0.000	0.000	0.000	0.000
83	A	127	GLY	0	0.040	0.027	25.382	0.439	0.439	0.000	0.000	0.000	0.000
84	A	128	SER	0	-0.070	-0.048	27.266	0.458	0.458	0.000	0.000	0.000	0.000
85	A	129	ALA	0	-0.019	-0.019	29.126	-0.097	-0.097	0.000	0.000	0.000	0.000
86	A	130	PHE	0	-0.004	-0.007	31.214	0.259	0.259	0.000	0.000	0.000	0.000
87	A	131	THR	0	0.022	0.022	27.250	-0.131	-0.131	0.000	0.000	0.000	0.000
88	A	132	GLY	0	0.043	0.038	26.968	0.052	0.052	0.000	0.000	0.000	0.000
89	A	133	CYS	0	-0.101	-0.047	21.557	-0.135	-0.135	0.000	0.000	0.000	0.000
90	A	134	LEU	0	0.045	0.019	18.004	-0.500	-0.500	0.000	0.000	0.000	0.000
91	A	135	GLY	0	0.054	0.020	22.650	0.583	0.583	0.000	0.000	0.000	0.000
92	A	136	ASP	-1	-0.791	-0.898	23.884	-11.619	-11.619	0.000	0.000	0.000	0.000
93	A	137	MET	0	-0.005	-0.009	23.902	-0.335	-0.335	0.000	0.000	0.000	0.000
94	A	138	LEU	0	-0.016	0.002	20.233	-0.349	-0.349	0.000	0.000	0.000	0.000
95	A	139	VAL	0	0.049	0.029	19.349	-0.840	-0.840	0.000	0.000	0.000	0.000
96	A	140	ARG	1	0.866	0.929	19.435	11.099	11.099	0.000	0.000	0.000	0.000
97	A	141	TYR	0	-0.092	-0.083	15.495	0.380	0.380	0.000	0.000	0.000	0.000
98	A	142	PHE	0	0.016	0.020	12.407	-0.739	-0.739	0.000	0.000	0.000	0.000
99	A	143	LYN	0	0.059	0.048	14.760	-0.703	-0.703	0.000	0.000	0.000	0.000
100	A	144	ARG	1	0.878	0.950	16.073	15.392	15.392	0.000	0.000	0.000	0.000
101	A	145	LYS	1	0.732	0.870	11.695	22.855	22.855	0.000	0.000	0.000	0.000
102	A	146	GLY	0	0.010	0.008	11.737	-1.539	-1.539	0.000	0.000	0.000	0.000
103	A	147	GLY	0	-0.002	-0.009	11.194	-1.172	-1.172	0.000	0.000	0.000	0.000
104	A	148	ALA	0	-0.013	-0.010	11.206	1.365	1.365	0.000	0.000	0.000	0.000
105	A	149	GLY	0	0.052	0.018	12.916	1.169	1.169	0.000	0.000	0.000	0.000
106	A	150	ILE	0	-0.055	-0.025	14.210	-1.058	-1.058	0.000	0.000	0.000	0.000
107	A	151	VAL	0	0.026	0.011	16.282	0.884	0.884	0.000	0.000	0.000	0.000
108	A	152	VAL	0	-0.004	-0.006	17.823	-0.556	-0.556	0.000	0.000	0.000	0.000
109	A	153	ASP	-1	-0.822	-0.906	20.586	-11.793	-11.793	0.000	0.000	0.000	0.000
110	A	154	GLY	0	0.026	0.003	22.568	0.099	0.099	0.000	0.000	0.000	0.000
111	A	155	ARG	1	0.879	0.981	25.029	9.881	9.881	0.000	0.000	0.000	0.000
112	A	156	ILE	0	0.056	0.034	22.245	-0.393	-0.393	0.000	0.000	0.000	0.000
113	A	157	ARG	1	0.840	0.903	25.921	10.923	10.923	0.000	0.000	0.000	0.000
114	A	158	ASP	-1	-0.850	-0.906	27.399	-10.353	-10.353	0.000	0.000	0.000	0.000
115	A	159	ALA	0	0.091	0.037	28.753	-0.102	-0.102	0.000	0.000	0.000	0.000
116	A	160	PRO	0	-0.062	-0.037	29.802	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	161	ARG	1	0.914	0.963	29.062	9.653	9.653	0.000	0.000	0.000	0.000
118	A	162	VAL	0	0.022	-0.002	23.703	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	163	ARG	1	0.918	0.965	24.935	9.532	9.532	0.000	0.000	0.000	0.000
120	A	164	GLU	-1	-0.970	-0.969	26.748	-9.664	-9.664	0.000	0.000	0.000	0.000
121	A	165	LEU	0	-0.082	-0.040	22.791	-0.132	-0.132	0.000	0.000	0.000	0.000
122	A	166	GLY	0	0.017	0.001	21.964	0.045	0.045	0.000	0.000	0.000	0.000
123	A	167	VAL	0	-0.047	-0.039	16.843	-0.585	-0.585	0.000	0.000	0.000	0.000
124	A	168	PRO	0	0.035	0.055	17.737	0.343	0.343	0.000	0.000	0.000	0.000
125	A	169	ILE	0	-0.026	-0.034	18.531	-0.803	-0.803	0.000	0.000	0.000	0.000
126	A	170	TRP	0	0.003	0.005	18.215	0.414	0.414	0.000	0.000	0.000	0.000
127	A	171	CYS	0	-0.079	-0.020	21.614	-0.352	-0.352	0.000	0.000	0.000	0.000
128	A	172	THR	0	0.061	0.025	24.261	0.411	0.411	0.000	0.000	0.000	0.000
129	A	173	GLY	0	0.011	-0.012	27.504	0.495	0.495	0.000	0.000	0.000	0.000
130	A	174	THR	0	-0.067	-0.052	27.993	-0.276	-0.276	0.000	0.000	0.000	0.000
131	A	175	THR	0	-0.010	-0.035	29.130	0.265	0.265	0.000	0.000	0.000	0.000
132	A	176	PRO	0	-0.014	-0.007	30.983	-0.205	-0.205	0.000	0.000	0.000	0.000
133	A	177	HIS	0	-0.007	-0.005	31.710	0.124	0.124	0.000	0.000	0.000	0.000
134	A	178	TYR	0	0.019	-0.010	27.918	-0.256	-0.256	0.000	0.000	0.000	0.000
135	A	179	ALA	0	-0.038	-0.022	24.043	0.172	0.172	0.000	0.000	0.000	0.000
136	A	180	SER	0	0.067	0.023	26.076	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	181	GLN	0	-0.043	0.012	27.835	0.070	0.070	0.000	0.000	0.000	0.000
138	A	182	SER	0	-0.006	-0.024	30.718	0.427	0.427	0.000	0.000	0.000	0.000
139	A	183	GLU	-1	-0.767	-0.862	30.520	-10.139	-10.139	0.000	0.000	0.000	0.000
140	A	184	LEU	0	-0.058	-0.005	25.550	-0.209	-0.209	0.000	0.000	0.000	0.000
141	A	185	PHE	0	0.025	0.005	25.256	0.148	0.148	0.000	0.000	0.000	0.000
142	A	186	PRO	0	-0.051	-0.026	19.921	-0.247	-0.247	0.000	0.000	0.000	0.000
143	A	187	TRP	0	-0.043	-0.006	19.470	0.487	0.487	0.000	0.000	0.000	0.000
144	A	188	ALA	0	-0.007	-0.014	15.222	-0.302	-0.302	0.000	0.000	0.000	0.000
145	A	189	TYR	0	-0.068	-0.074	7.804	2.574	2.574	0.000	0.000	0.000	0.000
146	A	190	ASP	-1	-0.762	-0.890	8.290	-32.747	-32.747	0.000	0.000	0.000	0.000
147	A	191	VAL	0	-0.054	-0.008	10.492	-0.703	-0.703	0.000	0.000	0.000	0.000
148	A	192	PRO	0	-0.002	-0.003	12.633	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	193	VAL	0	-0.014	0.005	14.231	0.933	0.933	0.000	0.000	0.000	0.000
150	A	194	ALA	0	-0.026	-0.017	16.255	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	195	ALA	0	0.029	0.019	17.889	0.629	0.629	0.000	0.000	0.000	0.000
152	A	196	GLY	0	0.042	0.018	19.778	-0.055	-0.055	0.000	0.000	0.000	0.000
153	A	197	GLY	0	-0.040	-0.019	22.122	-0.167	-0.167	0.000	0.000	0.000	0.000
154	A	198	VAL	0	-0.039	-0.021	17.052	0.332	0.332	0.000	0.000	0.000	0.000
155	A	199	LEU	0	-0.015	0.004	15.419	-0.206	-0.206	0.000	0.000	0.000	0.000
156	A	200	THR	0	-0.012	-0.003	11.860	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	201	LEU	0	0.000	-0.009	10.351	0.315	0.315	0.000	0.000	0.000	0.000
158	A	202	PRO	0	0.008	-0.002	6.865	-0.278	-0.278	0.000	0.000	0.000	0.000
159	A	203	GLY	0	-0.022	-0.005	4.800	-2.646	-2.570	-0.001	-0.009	-0.066	0.000
160	A	204	ASP	-1	-0.832	-0.918	5.453	-22.974	-22.974	0.000	0.000	0.000	0.000
161	A	205	LEU	0	-0.020	-0.010	7.735	-0.493	-0.493	0.000	0.000	0.000	0.000
162	A	206	VAL	0	-0.004	-0.001	10.076	1.711	1.711	0.000	0.000	0.000	0.000
163	A	207	VAL	0	0.007	-0.002	12.856	-0.175	-0.175	0.000	0.000	0.000	0.000
164	A	208	ALA	0	-0.025	-0.014	15.700	0.658	0.658	0.000	0.000	0.000	0.000
165	A	209	ASP	-1	-0.702	-0.855	18.109	-12.352	-12.352	0.000	0.000	0.000	0.000
166	A	210	ASP	-1	-0.784	-0.887	21.628	-10.813	-10.813	0.000	0.000	0.000	0.000
167	A	211	ASP	-1	-0.932	-0.953	24.268	-10.426	-10.426	0.000	0.000	0.000	0.000
168	A	212	GLY	0	-0.042	-0.025	22.939	0.173	0.173	0.000	0.000	0.000	0.000
169	A	213	ALA	0	-0.003	-0.003	17.469	-0.332	-0.332	0.000	0.000	0.000	0.000
170	A	214	VAL	0	-0.025	-0.020	17.800	0.418	0.418	0.000	0.000	0.000	0.000
171	A	215	VAL	0	-0.014	0.002	12.642	-0.645	-0.645	0.000	0.000	0.000	0.000
172	A	216	VAL	0	0.024	0.011	13.235	0.815	0.815	0.000	0.000	0.000	0.000
173	A	217	PRO	0	0.012	0.007	11.514	-1.398	-1.398	0.000	0.000	0.000	0.000
174	A	218	VAL	0	0.020	-0.008	6.367	0.743	0.743	0.000	0.000	0.000	0.000
175	A	219	SER	0	-0.079	-0.040	9.671	0.501	0.501	0.000	0.000	0.000	0.000
176	A	220	LYS	1	0.800	0.882	12.516	15.566	15.566	0.000	0.000	0.000	0.000
177	A	221	ALA	0	0.031	0.029	11.146	0.729	0.729	0.000	0.000	0.000	0.000
178	A	222	GLN	0	-0.002	-0.023	13.277	-0.041	-0.041	0.000	0.000	0.000	0.000
179	A	223	GLU	-1	-0.812	-0.891	15.751	-13.926	-13.926	0.000	0.000	0.000	0.000
180	A	224	ILE	0	-0.027	-0.006	17.000	0.836	0.836	0.000	0.000	0.000	0.000
181	A	225	VAL	0	0.003	0.003	14.771	0.578	0.578	0.000	0.000	0.000	0.000
182	A	226	ASP	-1	-0.833	-0.914	18.035	-13.775	-13.775	0.000	0.000	0.000	0.000
183	A	227	SER	0	0.023	0.007	20.993	0.773	0.773	0.000	0.000	0.000	0.000
184	A	228	ALA	0	0.001	0.010	20.766	0.573	0.573	0.000	0.000	0.000	0.000
185	A	229	PHE	0	-0.014	-0.007	18.963	0.426	0.426	0.000	0.000	0.000	0.000
186	A	230	ASP	-1	-0.887	-0.939	23.836	-10.216	-10.216	0.000	0.000	0.000	0.000
187	A	231	HIS	0	-0.075	-0.040	25.860	0.306	0.306	0.000	0.000	0.000	0.000
188	A	232	GLU	-1	-0.762	-0.868	23.432	-11.197	-11.197	0.000	0.000	0.000	0.000
189	A	233	GLN	0	-0.013	-0.001	25.859	0.538	0.538	0.000	0.000	0.000	0.000
190	A	234	TRP	0	-0.018	-0.008	29.326	0.531	0.531	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.835	-0.894	30.204	-9.116	-9.116	0.000	0.000	0.000	0.000
192	A	236	GLU	-1	-0.833	-0.890	30.428	-8.762	-8.762	0.000	0.000	0.000	0.000
193	A	237	PHE	0	-0.013	-0.015	32.532	0.348	0.348	0.000	0.000	0.000	0.000
194	A	238	SER	0	-0.125	-0.084	34.989	0.303	0.303	0.000	0.000	0.000	0.000
195	A	239	ARG	1	0.834	0.890	28.666	9.515	9.515	0.000	0.000	0.000	0.000
196	A	240	MET	0	-0.024	-0.007	36.454	0.141	0.141	0.000	0.000	0.000	0.000
197	A	241	ARG	1	0.858	0.938	38.249	7.425	7.425	0.000	0.000	0.000	0.000
198	A	242	ILE	0	-0.033	0.002	39.636	0.151	0.151	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:ARG)