FMO DATABASE

FMODB ID: 76GJK

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	OptHSide
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	-2610734.389754
FMO2-HF: Nuclear repulsion	2525317.136286
FMO2-HF: Total energy	-85417.253468
FMO2-MP2: Total energy	-85663.495683

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.
-95.43	-93.968	-0.015	-0.583	-0.863	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 : 0.950 / q_NPA : 0.957

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	0.057	0.033	3.780	-1.185	0.277	-0.015	-0.583	-0.863	0.001
4	A	16	LYS	1	0.929	0.989	4.923	31.093	31.093	0.000	0.000	0.000	0.000
5	A	17	LEU	0	-0.029	-0.021	9.080	-1.204	-1.204	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.904	-0.957	10.512	-19.421	-19.421	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.027	0.019	13.339	1.194	1.194	0.000	0.000	0.000	0.000
8	A	20	LEU	0	0.027	0.003	14.340	-0.784	-0.784	0.000	0.000	0.000	0.000
9	A	21	SER	0	0.019	0.008	12.432	0.149	0.149	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.830	-0.893	9.975	-24.307	-24.307	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.062	0.026	10.822	-1.450	-1.450	0.000	0.000	0.000	0.000
12	A	24	ALA	0	-0.002	0.022	13.493	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	25	SER	0	-0.034	-0.039	9.178	-0.549	-0.549	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.040	-0.020	6.646	-1.760	-1.760	0.000	0.000	0.000	0.000
15	A	27	SER	0	0.029	0.006	10.421	0.295	0.295	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.020	-0.009	13.297	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	29	LYS	1	0.940	0.977	5.332	37.331	37.331	0.000	0.000	0.000	0.000
18	A	30	LEU	0	0.015	0.012	10.853	-0.383	-0.383	0.000	0.000	0.000	0.000
19	A	31	GLN	0	0.055	0.038	12.777	0.471	0.471	0.000	0.000	0.000	0.000
20	A	32	ASN	0	-0.007	-0.018	12.508	1.731	1.731	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.055	-0.037	10.479	-0.826	-0.826	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.010	-0.003	12.773	0.824	0.824	0.000	0.000	0.000	0.000
23	A	35	ILE	0	0.013	0.008	16.160	1.029	1.029	0.000	0.000	0.000	0.000
24	A	36	GLN	0	-0.015	0.007	12.505	-0.153	-0.153	0.000	0.000	0.000	0.000
25	A	37	TYR	0	0.025	0.001	11.641	1.062	1.062	0.000	0.000	0.000	0.000
26	A	38	HIS	0	0.037	0.047	17.515	0.561	0.561	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.086	-0.030	18.615	0.773	0.773	0.000	0.000	0.000	0.000
28	A	40	ILE	0	0.007	0.011	16.557	0.381	0.381	0.000	0.000	0.000	0.000
29	A	41	LYS	1	0.886	0.926	20.586	13.916	13.916	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.930	-0.979	23.890	-10.607	-10.607	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.895	-0.944	25.621	-11.035	-11.035	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.983	-0.986	19.838	-15.209	-15.209	0.000	0.000	0.000	0.000
33	A	45	TRP	0	-0.091	-0.039	19.711	-0.375	-0.375	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.970	0.981	24.775	11.440	11.440	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.019	-0.013	27.205	-0.218	-0.218	0.000	0.000	0.000	0.000
36	A	48	ALA	0	-0.054	-0.024	26.622	0.117	0.117	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.953	0.962	28.779	9.542	9.542	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.961	0.995	31.452	8.850	8.850	0.000	0.000	0.000	0.000
39	A	51	VAL	0	-0.019	-0.002	34.193	0.266	0.266	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.862	0.906	36.562	7.538	7.538	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.803	-0.880	36.596	-8.007	-8.007	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.001	0.014	30.349	-0.177	-0.177	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.049	-0.014	30.365	0.315	0.315	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.019	0.008	25.967	-0.266	-0.266	0.000	0.000	0.000	0.000
45	A	57	TRP	0	0.014	-0.005	25.385	0.311	0.311	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.874	0.935	22.553	11.634	11.634	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.902	0.965	16.215	18.366	18.366	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.017	0.005	17.929	-0.252	-0.252	0.000	0.000	0.000	0.000
49	A	61	SER	0	-0.006	-0.016	13.450	-0.787	-0.787	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.903	-0.959	10.703	-21.721	-21.721	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.974	-0.980	8.258	-35.821	-35.821	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.029	-0.027	9.025	-0.809	-0.809	0.000	0.000	0.000	0.000
53	A	65	ASN	0	-0.026	-0.009	11.543	0.779	0.779	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.029	0.013	15.007	0.937	0.937	0.000	0.000	0.000	0.000
55	A	67	TYR	0	-0.068	-0.028	16.967	-0.366	-0.366	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.013	0.025	15.933	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	69	TYR	0	-0.026	-0.040	18.080	1.198	1.198	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.970	1.001	20.887	12.458	12.458	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.018	-0.007	23.483	0.531	0.531	0.000	0.000	0.000	0.000
60	A	72	GLN	0	0.028	0.027	26.524	-0.565	-0.565	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.021	0.004	29.227	0.305	0.305	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.012	0.019	31.901	-0.207	-0.207	0.000	0.000	0.000	0.000
63	A	75	MET	0	-0.006	0.011	31.935	0.080	0.080	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.895	-0.944	35.105	-7.569	-7.569	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.746	-0.859	35.568	-8.241	-8.241	0.000	0.000	0.000	0.000
66	A	78	VAL	0	0.004	0.028	35.902	-0.195	-0.195	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.030	-0.006	29.737	-0.125	-0.125	0.000	0.000	0.000	0.000
68	A	80	ASN	0	-0.036	-0.020	30.984	-0.294	-0.294	0.000	0.000	0.000	0.000
69	A	81	ASN	0	0.020	-0.004	31.619	-0.217	-0.217	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.013	0.007	29.296	-0.118	-0.118	0.000	0.000	0.000	0.000
71	A	83	ILE	0	-0.001	-0.018	25.173	-0.257	-0.257	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.853	-0.926	27.313	-10.228	-10.228	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.054	-0.020	29.263	0.093	0.093	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.042	-0.011	23.932	-0.122	-0.122	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.892	0.957	23.745	10.816	10.816	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.006	-0.005	20.901	0.358	0.358	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.074	0.032	23.993	0.076	0.076	0.000	0.000	0.000	0.000
78	A	90	PRO	0	0.001	-0.019	27.293	-0.049	-0.049	0.000	0.000	0.000	0.000
79	A	91	TRP	0	0.037	0.032	30.608	0.090	0.090	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.782	0.896	23.221	11.766	11.766	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.036	-0.034	27.747	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.915	-0.946	29.377	-8.500	-8.500	0.000	0.000	0.000	0.000
83	A	95	TRP	0	-0.083	-0.054	27.658	0.180	0.180	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.807	-0.896	26.041	-10.883	-10.883	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.827	0.877	29.401	8.926	8.926	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.079	-0.024	23.754	0.078	0.078	0.000	0.000	0.000	0.000
87	A	99	MET	0	-0.041	-0.013	22.620	-0.168	-0.168	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.005	0.003	26.570	0.207	0.207	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.025	-0.028	25.808	0.232	0.232	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.007	-0.016	23.798	-0.448	-0.448	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.835	-0.887	23.818	-10.229	-10.229	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.014	-0.021	22.366	-0.562	-0.562	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.084	-0.048	18.274	0.352	0.352	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.876	-0.953	19.585	-13.451	-13.451	0.000	0.000	0.000	0.000
95	A	107	HIS	0	-0.063	-0.022	20.910	-0.515	-0.515	0.000	0.000	0.000	0.000
96	A	108	PHE	0	-0.032	-0.031	15.915	-0.292	-0.292	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.902	-0.959	20.879	-12.093	-12.093	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.863	-0.933	23.264	-10.589	-10.589	0.000	0.000	0.000	0.000
99	A	111	ASN	0	-0.118	-0.064	21.704	0.186	0.186	0.000	0.000	0.000	0.000
100	A	112	CYS	0	-0.073	-0.029	17.592	-0.941	-0.941	0.000	0.000	0.000	0.000
101	A	113	CYS	0	0.037	0.036	18.910	0.495	0.495	0.000	0.000	0.000	0.000
102	A	114	VAL	0	0.052	0.037	15.122	-1.024	-1.024	0.000	0.000	0.000	0.000
103	A	115	MET	0	-0.038	-0.003	17.907	0.754	0.754	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.874	0.921	18.200	10.946	10.946	0.000	0.000	0.000	0.000
105	A	117	TYR	0	0.013	0.016	18.418	0.439	0.439	0.000	0.000	0.000	0.000
106	A	118	THR	0	0.015	0.005	20.841	-0.446	-0.446	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.001	-0.004	21.856	0.031	0.031	0.000	0.000	0.000	0.000
108	A	120	ALA	0	-0.005	-0.002	24.486	0.111	0.111	0.000	0.000	0.000	0.000
109	A	121	GLY	0	0.007	0.005	26.310	-0.329	-0.329	0.000	0.000	0.000	0.000
110	A	122	GLN	0	-0.011	-0.025	23.274	0.261	0.261	0.000	0.000	0.000	0.000
111	A	123	LEU	0	-0.068	-0.043	27.950	0.049	0.049	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.864	-0.932	30.728	-8.118	-8.118	0.000	0.000	0.000	0.000
113	A	125	ASN	0	-0.043	-0.024	29.734	-0.106	-0.106	0.000	0.000	0.000	0.000
114	A	126	ILE	0	-0.027	0.002	27.633	-0.114	-0.114	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.063	-0.020	23.199	-0.288	-0.288	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.053	0.028	24.651	0.022	0.022	0.000	0.000	0.000	0.000
117	A	129	PRO	0	0.018	0.005	24.021	-0.310	-0.310	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.773	0.886	18.827	12.328	12.328	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.703	-0.831	18.360	-12.380	-12.380	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.037	-0.012	15.004	-0.519	-0.519	0.000	0.000	0.000	0.000
121	A	133	VAL	0	0.028	0.004	14.654	0.759	0.759	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.757	-0.847	13.689	-18.322	-18.322	0.000	0.000	0.000	0.000
123	A	135	PHE	0	-0.002	-0.004	12.669	0.572	0.572	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.041	-0.021	14.605	0.074	0.074	0.000	0.000	0.000	0.000
125	A	137	TYR	0	0.034	0.007	16.675	0.346	0.346	0.000	0.000	0.000	0.000
126	A	138	THR	0	-0.003	0.003	18.486	0.141	0.141	0.000	0.000	0.000	0.000
127	A	139	VAL	0	0.004	0.013	19.909	0.192	0.192	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.030	0.022	22.816	0.191	0.191	0.000	0.000	0.000	0.000
129	A	141	TYR	0	-0.080	-0.083	22.109	-0.905	-0.905	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.888	-0.923	25.091	-11.260	-11.260	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.907	-0.951	27.852	-9.247	-9.247	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.043	-0.032	28.857	0.324	0.324	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.043	-0.013	25.824	-0.168	-0.168	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.025	-0.013	18.453	-0.081	-0.081	0.000	0.000	0.000	0.000
135	A	147	SER	0	-0.018	-0.012	21.027	-0.139	-0.139	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.068	-0.042	16.135	-0.300	-0.300	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.092	0.034	14.841	0.426	0.426	0.000	0.000	0.000	0.000
138	A	150	VAL	0	-0.046	-0.024	8.777	-1.065	-1.065	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.032	0.003	10.421	0.897	0.897	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.082	-0.040	9.308	-2.420	-2.420	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.879	-0.930	7.454	-21.612	-21.612	0.000	0.000	0.000	0.000
142	A	154	TRP	0	0.056	0.007	10.740	-0.199	-0.199	0.000	0.000	0.000	0.000
143	A	155	SER	0	-0.046	-0.034	14.410	0.596	0.596	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.905	-0.930	16.155	-11.898	-11.898	0.000	0.000	0.000	0.000
145	A	157	THR	0	0.004	0.016	18.445	0.751	0.751	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.800	0.864	20.120	9.861	9.861	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.045	-0.009	19.316	0.059	0.059	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.872	-0.908	21.410	-9.470	-9.470	0.000	0.000	0.000	0.000
149	A	161	PHE	0	-0.022	-0.022	21.719	0.249	0.249	0.000	0.000	0.000	0.000
150	A	162	VAL	0	0.001	-0.003	17.419	-0.458	-0.458	0.000	0.000	0.000	0.000
151	A	163	ARG	1	0.838	0.913	14.681	14.611	14.611	0.000	0.000	0.000	0.000
152	A	164	GLY	0	0.020	0.026	14.928	-0.374	-0.374	0.000	0.000	0.000	0.000
153	A	165	TYR	0	-0.040	-0.042	6.741	-0.524	-0.524	0.000	0.000	0.000	0.000
154	A	166	ASN	0	-0.017	-0.014	12.250	0.323	0.323	0.000	0.000	0.000	0.000
155	A	167	HIS	0	0.008	0.011	8.145	-2.787	-2.787	0.000	0.000	0.000	0.000
156	A	168	PRO	0	-0.008	-0.004	9.405	1.516	1.516	0.000	0.000	0.000	0.000
157	A	169	CYS	0	-0.028	-0.009	12.205	1.015	1.015	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.050	0.004	15.940	-0.378	-0.378	0.000	0.000	0.000	0.000
159	A	171	TRP	0	-0.013	0.002	18.939	0.515	0.515	0.000	0.000	0.000	0.000
160	A	172	PHE	0	0.040	0.017	19.485	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	173	CYS	0	-0.019	0.008	24.566	0.470	0.470	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.027	0.019	27.816	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	175	PRO	0	0.076	0.035	30.482	0.173	0.173	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.046	-0.017	33.938	-0.173	-0.173	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.893	0.919	35.591	8.243	8.243	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.880	-0.930	37.148	-7.703	-7.703	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.062	-0.031	39.400	0.297	0.297	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.053	0.011	38.001	-0.130	-0.130	0.000	0.000	0.000	0.000
169	A	181	SER	0	-0.032	-0.024	38.215	-0.084	-0.084	0.000	0.000	0.000	0.000
170	A	182	GLN	0	-0.023	0.017	37.739	0.000	0.000	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.019	-0.014	32.326	-0.160	-0.160	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.068	-0.028	30.220	0.117	0.117	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.018	0.008	26.757	-0.287	-0.287	0.000	0.000	0.000	0.000
174	A	186	THR	0	-0.020	-0.021	24.308	0.264	0.264	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.011	0.027	22.879	-0.337	-0.337	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.037	-0.046	18.538	0.078	0.078	0.000	0.000	0.000	0.000
177	A	189	ILE	0	0.034	0.015	18.187	-0.333	-0.333	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.031	0.022	13.018	0.188	0.188	0.000	0.000	0.000	0.000
179	A	191	THR	0	0.012	-0.006	14.006	-0.843	-0.843	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.870	-0.928	12.606	-17.318	-17.318	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.028	-0.005	14.753	0.065	0.065	0.000	0.000	0.000	0.000
182	A	194	ARG	1	0.848	0.943	11.908	17.329	17.329	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.002	0.009	16.343	0.702	0.702	0.000	0.000	0.000	0.000
184	A	196	MET	0	-0.025	-0.014	19.062	-0.340	-0.340	0.000	0.000	0.000	0.000
185	A	197	ILE	0	0.031	0.007	20.953	0.529	0.529	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.020	0.013	22.883	-0.320	-0.320	0.000	0.000	0.000	0.000
187	A	199	GLN	0	0.044	0.005	20.416	-0.186	-0.186	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.011	0.002	23.714	-0.144	-0.144	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.018	0.018	26.215	0.142	0.142	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.058	0.026	19.960	0.094	0.094	0.000	0.000	0.000	0.000
191	A	203	ASP	-1	-0.786	-0.894	22.686	-12.973	-12.973	0.000	0.000	0.000	0.000
192	A	204	THR	0	-0.083	-0.046	24.461	0.212	0.212	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.013	-0.001	24.647	0.187	0.187	0.000	0.000	0.000	0.000
194	A	206	MET	0	0.019	0.031	19.649	0.108	0.108	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.008	0.000	23.748	0.019	0.019	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.072	-0.040	26.535	0.322	0.322	0.000	0.000	0.000	0.000
197	A	209	THR	0	0.029	0.012	23.251	0.265	0.265	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.014	0.007	22.316	0.129	0.129	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.036	-0.024	26.329	0.231	0.231	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.023	-0.024	29.566	0.552	0.552	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.078	0.062	24.566	0.276	0.276	0.000	0.000	0.000	0.000
202	A	214	TYR	0	0.001	-0.028	27.236	0.128	0.128	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.071	-0.027	31.344	0.328	0.328	0.000	0.000	0.000	0.000
204	A	216	ASP	-1	-0.764	-0.846	31.408	-8.668	-8.668	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.063	0.045	29.173	0.191	0.191	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.781	0.868	32.553	9.053	9.053	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.810	0.886	35.546	8.518	8.518	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.009	0.008	34.866	0.178	0.178	0.000	0.000	0.000	0.000
209	A	221	LEU	0	-0.027	-0.011	33.168	0.079	0.079	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.904	0.973	36.634	7.610	7.610	0.000	0.000	0.000	0.000

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