FMO DATABASE

FMODB ID: MN3MZ

Calculation Name: 5BRL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BRL

Chain ID: A

ChEMBL ID:

UniProt ID: Q99JV5

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2609713.060559
FMO2-HF: Nuclear repulsion	2524296.632014
FMO2-HF: Total energy	-85416.428546
FMO2-MP2: Total energy	-85662.635248

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:13:ARG)

Summations of interaction energy for fragment #1(A:13: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.
-93.303	-91.58	-0.02	-0.615	-1.086	0.001

Interaction energy analysis for fragmet #1(A:13:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.942 / q_NPA : 0.953

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	15	ILE	0	0.021	0.017	3.780	-1.302	0.245	-0.018	-0.611	-0.917	0.001
4	A	16	LYS	1	1.008	1.021	4.784	31.208	31.311	-0.001	-0.004	-0.098	0.000
5	A	17	LEU	0	-0.021	-0.015	9.064	-1.212	-1.212	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.922	-0.958	11.134	-19.348	-19.348	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.026	0.015	13.245	1.203	1.203	0.000	0.000	0.000	0.000
8	A	20	LEU	0	0.037	0.008	14.214	-0.841	-0.841	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.022	0.003	12.108	0.053	0.053	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.846	-0.895	9.589	-25.463	-25.463	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.055	0.022	10.668	-1.538	-1.538	0.000	0.000	0.000	0.000
12	A	24	ALA	0	0.000	0.014	13.331	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	25	SER	0	-0.034	-0.036	9.003	-0.616	-0.616	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.043	-0.022	6.660	-1.899	-1.899	0.000	0.000	0.000	0.000
15	A	27	SER	0	0.024	0.007	10.245	0.277	0.277	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.016	-0.003	12.981	-0.132	-0.132	0.000	0.000	0.000	0.000
17	A	29	LYS	1	0.945	0.975	4.767	44.988	45.061	-0.001	0.000	-0.071	0.000
18	A	30	LEU	0	0.029	0.008	10.525	-0.406	-0.406	0.000	0.000	0.000	0.000
19	A	31	GLN	0	0.033	0.033	12.370	0.412	0.412	0.000	0.000	0.000	0.000
20	A	32	ASN	0	-0.014	-0.023	12.260	1.782	1.782	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.047	-0.013	10.122	-0.558	-0.558	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.014	-0.010	12.470	0.892	0.892	0.000	0.000	0.000	0.000
23	A	35	ILE	0	0.009	0.008	15.809	1.080	1.080	0.000	0.000	0.000	0.000
24	A	36	GLN	0	-0.010	0.011	12.281	-0.361	-0.361	0.000	0.000	0.000	0.000
25	A	37	TYR	0	0.030	-0.011	11.461	0.923	0.923	0.000	0.000	0.000	0.000
26	A	38	HIS	0	0.036	0.039	17.005	0.534	0.534	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.094	-0.031	18.194	0.805	0.805	0.000	0.000	0.000	0.000
28	A	40	ILE	0	-0.004	0.012	16.231	0.337	0.337	0.000	0.000	0.000	0.000
29	A	41	LYS	1	0.883	0.921	20.122	13.963	13.963	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.952	-0.991	23.457	-10.636	-10.636	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.877	-0.930	25.467	-11.031	-11.031	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.997	-0.990	20.501	-14.840	-14.840	0.000	0.000	0.000	0.000
33	A	45	TRP	0	-0.105	-0.042	19.382	-0.423	-0.423	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.980	0.985	24.305	11.450	11.450	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.033	-0.022	26.696	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	48	ALA	0	-0.059	-0.026	26.610	0.116	0.116	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.969	0.967	28.780	9.630	9.630	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.975	1.002	31.453	8.803	8.803	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.027	-0.006	34.194	0.273	0.273	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.938	0.963	36.499	7.463	7.463	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.869	-0.932	36.382	-8.153	-8.153	0.000	0.000	0.000	0.000
42	A	54	VAL	0	-0.012	0.009	30.320	-0.177	-0.177	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.052	-0.017	29.976	0.326	0.326	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.018	0.010	25.910	-0.279	-0.279	0.000	0.000	0.000	0.000
45	A	57	TRP	0	0.027	0.001	24.916	0.305	0.305	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.884	0.946	22.508	11.881	11.881	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.963	0.991	15.857	18.490	18.490	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.016	0.004	17.683	-0.295	-0.295	0.000	0.000	0.000	0.000
49	A	61	SER	0	-0.017	-0.027	13.401	-0.753	-0.753	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.956	-0.978	10.392	-24.459	-24.459	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.963	-0.975	7.842	-38.069	-38.069	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.054	-0.039	9.025	-0.733	-0.733	0.000	0.000	0.000	0.000
53	A	65	ASN	0	-0.026	-0.007	11.543	0.825	0.825	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.041	0.021	15.007	0.944	0.944	0.000	0.000	0.000	0.000
55	A	67	TYR	0	-0.068	-0.028	16.968	-0.387	-0.387	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.015	0.020	15.549	-0.236	-0.236	0.000	0.000	0.000	0.000
57	A	69	TYR	0	0.002	-0.021	18.080	1.223	1.223	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.984	1.009	20.745	12.407	12.407	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.015	-0.005	23.136	0.534	0.534	0.000	0.000	0.000	0.000
60	A	72	GLN	0	0.024	0.019	26.242	-0.568	-0.568	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.018	0.001	28.865	0.307	0.307	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.013	0.019	31.721	-0.214	-0.214	0.000	0.000	0.000	0.000
63	A	75	MET	0	-0.020	-0.002	31.949	0.071	0.071	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.922	-0.962	35.086	-7.625	-7.625	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.727	-0.839	35.588	-8.241	-8.241	0.000	0.000	0.000	0.000
66	A	78	VAL	0	-0.003	0.022	35.883	-0.205	-0.205	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.038	0.000	29.715	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	80	ASN	0	-0.009	-0.014	30.985	-0.452	-0.452	0.000	0.000	0.000	0.000
69	A	81	ASN	0	0.024	-0.008	31.620	-0.226	-0.226	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.006	0.000	29.212	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	83	ILE	0	-0.014	-0.023	25.282	-0.261	-0.261	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.902	-0.949	27.309	-10.166	-10.166	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.064	-0.025	29.257	0.089	0.089	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.035	-0.002	23.903	-0.127	-0.127	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.901	0.964	23.740	11.182	11.182	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.006	-0.005	21.014	0.361	0.361	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.064	0.028	23.982	0.074	0.074	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.002	-0.021	27.282	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	91	TRP	0	0.054	0.043	30.591	0.092	0.092	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.803	0.915	23.029	11.975	11.975	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.041	-0.035	27.547	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.917	-0.945	29.378	-8.637	-8.637	0.000	0.000	0.000	0.000
83	A	95	TRP	0	-0.091	-0.063	27.753	0.184	0.184	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.818	-0.910	26.071	-10.972	-10.972	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.852	0.898	29.403	9.003	9.003	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.086	-0.031	23.698	0.077	0.077	0.000	0.000	0.000	0.000
87	A	99	MET	0	-0.046	-0.018	22.611	-0.166	-0.166	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.007	0.014	26.569	0.200	0.200	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.021	-0.023	25.780	0.239	0.239	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.021	-0.015	23.705	-0.470	-0.470	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.892	-0.928	23.823	-10.277	-10.277	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.025	-0.025	22.291	-0.590	-0.590	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.080	-0.050	18.362	0.360	0.360	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.876	-0.951	19.398	-13.595	-13.595	0.000	0.000	0.000	0.000
95	A	107	HIS	0	-0.034	-0.004	20.714	-0.489	-0.489	0.000	0.000	0.000	0.000
96	A	108	PHE	0	-0.025	-0.024	15.924	-0.237	-0.237	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.898	-0.959	20.699	-12.169	-12.169	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.898	-0.953	23.081	-10.642	-10.642	0.000	0.000	0.000	0.000
99	A	111	ASN	0	-0.089	-0.040	21.742	0.231	0.231	0.000	0.000	0.000	0.000
100	A	112	CYS	0	-0.066	-0.031	17.371	-0.949	-0.949	0.000	0.000	0.000	0.000
101	A	113	CYS	0	0.035	0.032	18.764	0.374	0.374	0.000	0.000	0.000	0.000
102	A	114	VAL	0	0.031	0.036	14.850	-1.075	-1.075	0.000	0.000	0.000	0.000
103	A	115	MET	0	-0.011	0.003	17.753	0.764	0.764	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.948	0.976	18.201	11.010	11.010	0.000	0.000	0.000	0.000
105	A	117	TYR	0	0.010	0.020	18.452	0.389	0.389	0.000	0.000	0.000	0.000
106	A	118	THR	0	-0.002	-0.018	20.842	-0.458	-0.458	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.006	0.000	21.906	0.027	0.027	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.013	0.004	24.488	0.121	0.121	0.000	0.000	0.000	0.000
109	A	121	GLY	0	-0.013	-0.005	26.312	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	122	GLN	0	-0.003	-0.021	23.127	0.237	0.237	0.000	0.000	0.000	0.000
111	A	123	LEU	0	-0.071	-0.042	27.729	0.043	0.043	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.891	-0.943	30.730	-8.139	-8.139	0.000	0.000	0.000	0.000
113	A	125	ASN	0	0.000	-0.004	29.756	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	126	ILE	0	-0.033	-0.002	27.467	-0.114	-0.114	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.069	-0.024	23.209	-0.293	-0.293	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.046	0.022	24.469	0.035	0.035	0.000	0.000	0.000	0.000
117	A	129	PRO	0	0.013	0.001	24.023	-0.320	-0.320	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.755	0.859	18.763	12.542	12.542	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.717	-0.818	18.463	-12.360	-12.360	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.035	-0.014	15.099	-0.582	-0.582	0.000	0.000	0.000	0.000
121	A	133	VAL	0	0.014	0.002	14.542	0.808	0.808	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.743	-0.845	13.691	-18.718	-18.718	0.000	0.000	0.000	0.000
123	A	135	PHE	0	-0.004	-0.007	12.665	0.615	0.615	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.036	-0.015	14.604	0.056	0.056	0.000	0.000	0.000	0.000
125	A	137	TYR	0	0.045	0.009	16.630	0.384	0.384	0.000	0.000	0.000	0.000
126	A	138	THR	0	0.000	0.003	18.501	0.129	0.129	0.000	0.000	0.000	0.000
127	A	139	VAL	0	0.000	0.002	19.700	0.193	0.193	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.030	0.020	22.700	0.192	0.192	0.000	0.000	0.000	0.000
129	A	141	TYR	0	-0.052	-0.044	22.188	-0.909	-0.909	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.922	-0.958	24.756	-11.172	-11.172	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.903	-0.952	27.558	-9.312	-9.312	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.043	-0.031	28.513	0.328	0.328	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.049	-0.014	25.743	-0.188	-0.188	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.014	-0.010	17.968	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	147	SER	0	-0.028	-0.013	21.036	-0.148	-0.148	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.059	-0.037	16.001	-0.274	-0.274	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.085	0.025	14.838	0.442	0.442	0.000	0.000	0.000	0.000
138	A	150	VAL	0	-0.052	-0.028	8.726	-1.108	-1.108	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.026	0.018	10.329	0.938	0.938	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.075	-0.037	9.306	-2.517	-2.517	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.977	-1.003	7.958	-20.860	-20.860	0.000	0.000	0.000	0.000
142	A	154	TRP	0	0.035	-0.003	10.740	-0.146	-0.146	0.000	0.000	0.000	0.000
143	A	155	SER	0	-0.046	-0.034	14.410	0.621	0.621	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.911	-0.928	16.162	-11.881	-11.881	0.000	0.000	0.000	0.000
145	A	157	THR	0	-0.016	0.007	18.439	0.801	0.801	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.920	0.944	20.120	9.983	9.983	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.055	-0.015	19.330	0.068	0.068	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-1.003	-1.008	21.412	-9.583	-9.583	0.000	0.000	0.000	0.000
149	A	161	PHE	0	-0.012	-0.020	21.672	0.227	0.227	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.015	-0.010	17.454	-0.479	-0.479	0.000	0.000	0.000	0.000
151	A	163	ARG	1	0.901	0.942	14.564	14.983	14.983	0.000	0.000	0.000	0.000
152	A	164	GLY	0	0.020	0.033	14.931	-0.360	-0.360	0.000	0.000	0.000	0.000
153	A	165	TYR	0	-0.030	-0.037	6.568	-0.646	-0.646	0.000	0.000	0.000	0.000
154	A	166	ASN	0	-0.024	-0.032	12.252	0.329	0.329	0.000	0.000	0.000	0.000
155	A	167	HIS	0	0.016	0.011	7.777	-2.708	-2.708	0.000	0.000	0.000	0.000
156	A	168	PRO	0	-0.005	-0.001	9.320	1.632	1.632	0.000	0.000	0.000	0.000
157	A	169	CYS	0	-0.022	-0.002	12.178	1.042	1.042	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.043	0.002	15.914	-0.384	-0.384	0.000	0.000	0.000	0.000
159	A	171	TRP	0	-0.010	0.009	18.923	0.502	0.502	0.000	0.000	0.000	0.000
160	A	172	PHE	0	0.033	0.014	19.178	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	173	CYS	0	-0.037	0.003	24.195	0.501	0.501	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.042	0.024	27.476	-0.077	-0.077	0.000	0.000	0.000	0.000
163	A	175	PRO	0	0.083	0.036	30.112	0.179	0.179	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.045	-0.015	33.595	-0.176	-0.176	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.938	0.963	35.253	8.426	8.426	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.918	-0.971	36.836	-7.694	-7.694	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.072	-0.033	39.064	0.301	0.301	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.060	0.015	37.633	-0.142	-0.142	0.000	0.000	0.000	0.000
169	A	181	SER	0	-0.007	-0.007	37.885	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	182	GLN	0	-0.059	-0.004	37.498	0.017	0.017	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.028	-0.006	32.190	-0.158	-0.158	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.070	-0.029	29.992	0.124	0.124	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.022	0.010	26.569	-0.291	-0.291	0.000	0.000	0.000	0.000
174	A	186	THR	0	-0.023	-0.016	23.781	0.261	0.261	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.008	0.019	22.856	-0.345	-0.345	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.045	-0.050	18.219	0.078	0.078	0.000	0.000	0.000	0.000
177	A	189	ILE	0	0.044	0.020	18.173	-0.348	-0.348	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.028	0.025	12.813	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	191	THR	0	0.011	-0.004	14.007	-0.835	-0.835	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.859	-0.923	12.770	-17.418	-17.418	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.034	-0.001	14.754	0.068	0.068	0.000	0.000	0.000	0.000
182	A	194	ARG	1	0.846	0.939	12.101	17.192	17.192	0.000	0.000	0.000	0.000
183	A	195	GLY	0	-0.001	0.017	16.345	0.736	0.736	0.000	0.000	0.000	0.000
184	A	196	MET	0	-0.020	-0.012	19.063	-0.328	-0.328	0.000	0.000	0.000	0.000
185	A	197	ILE	0	0.026	0.005	20.764	0.535	0.535	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.019	0.013	22.885	-0.326	-0.326	0.000	0.000	0.000	0.000
187	A	199	GLN	0	0.039	0.005	19.856	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.016	0.009	23.715	-0.144	-0.144	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.012	0.012	26.107	0.144	0.144	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.051	0.023	19.972	0.083	0.083	0.000	0.000	0.000	0.000
191	A	203	ASP	-1	-0.833	-0.927	22.739	-12.818	-12.818	0.000	0.000	0.000	0.000
192	A	204	THR	0	-0.067	-0.035	24.462	0.214	0.214	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.012	-0.001	24.668	0.181	0.181	0.000	0.000	0.000	0.000
194	A	206	MET	0	0.002	0.024	19.909	0.050	0.050	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.011	0.001	23.749	0.006	0.006	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.076	-0.042	26.536	0.308	0.308	0.000	0.000	0.000	0.000
197	A	209	THR	0	0.032	0.011	23.315	0.250	0.250	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.013	0.007	22.334	0.116	0.116	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.035	-0.021	26.330	0.236	0.236	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.036	-0.035	29.495	0.496	0.496	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.063	0.061	24.922	0.261	0.261	0.000	0.000	0.000	0.000
202	A	214	TYR	0	-0.003	-0.025	27.247	0.114	0.114	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.083	-0.040	31.325	0.336	0.336	0.000	0.000	0.000	0.000
204	A	216	ASP	-1	-0.771	-0.869	31.301	-8.888	-8.888	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.047	0.029	29.224	0.194	0.194	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.807	0.887	32.524	9.082	9.082	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.880	0.937	35.833	8.452	8.452	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.011	0.009	34.840	0.183	0.183	0.000	0.000	0.000	0.000
209	A	221	LEU	0	-0.017	-0.007	33.294	0.077	0.077	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.904	0.972	36.615	7.641	7.641	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:ARG)