FMO DATABASE

FMODB ID: 2N2KR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2610739.447658
FMO2-HF: Nuclear repulsion	2525321.931118
FMO2-HF: Total energy	-85417.51654
FMO2-MP2: Total energy	-85663.753316

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.
-97.53	-96.457	-0.002	-0.406	-0.665	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 : 0.963 / 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	0.066	0.039	3.886	-0.938	0.135	-0.002	-0.406	-0.665	0.001
4	A	16	LYS	1	0.854	0.939	5.209	30.482	30.482	0.000	0.000	0.000	0.000
5	A	17	LEU	0	-0.034	-0.031	8.694	-1.220	-1.220	0.000	0.000	0.000	0.000
6	A	18	GLU	-1	-0.896	-0.948	10.826	-19.212	-19.212	0.000	0.000	0.000	0.000
7	A	19	GLY	0	0.014	0.008	13.397	1.169	1.169	0.000	0.000	0.000	0.000
8	A	20	LEU	0	0.031	0.002	14.241	-0.873	-0.873	0.000	0.000	0.000	0.000
9	A	21	SER	0	-0.008	-0.019	12.589	0.338	0.338	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.802	-0.859	9.860	-23.655	-23.655	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.057	0.029	11.157	-1.139	-1.139	0.000	0.000	0.000	0.000
12	A	24	ALA	0	0.030	0.035	13.778	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	25	SER	0	-0.029	-0.024	9.574	-0.460	-0.460	0.000	0.000	0.000	0.000
14	A	26	ILE	0	-0.031	-0.016	6.807	-1.875	-1.875	0.000	0.000	0.000	0.000
15	A	27	SER	0	0.011	0.000	10.547	0.482	0.482	0.000	0.000	0.000	0.000
16	A	28	THR	0	-0.019	-0.022	13.405	-0.133	-0.133	0.000	0.000	0.000	0.000
17	A	29	LYS	1	0.914	0.955	6.038	34.905	34.905	0.000	0.000	0.000	0.000
18	A	30	LEU	0	-0.002	0.021	11.070	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	31	GLN	0	0.080	0.048	13.126	0.447	0.447	0.000	0.000	0.000	0.000
20	A	32	ASN	0	0.002	-0.008	12.961	1.680	1.680	0.000	0.000	0.000	0.000
21	A	33	THR	0	-0.033	-0.027	10.717	-0.902	-0.902	0.000	0.000	0.000	0.000
22	A	34	LEU	0	-0.013	0.005	13.000	0.700	0.700	0.000	0.000	0.000	0.000
23	A	35	ILE	0	0.017	0.013	16.424	0.962	0.962	0.000	0.000	0.000	0.000
24	A	36	GLN	0	-0.027	-0.004	12.533	-0.221	-0.221	0.000	0.000	0.000	0.000
25	A	37	TYR	0	-0.003	-0.010	11.593	1.290	1.290	0.000	0.000	0.000	0.000
26	A	38	HIS	0	0.040	0.041	17.505	0.556	0.556	0.000	0.000	0.000	0.000
27	A	39	SER	0	-0.081	-0.037	18.961	0.763	0.763	0.000	0.000	0.000	0.000
28	A	40	ILE	0	-0.008	0.009	16.978	0.535	0.535	0.000	0.000	0.000	0.000
29	A	41	LYS	1	0.897	0.937	21.294	13.508	13.508	0.000	0.000	0.000	0.000
30	A	42	GLU	-1	-0.875	-0.943	24.505	-10.661	-10.661	0.000	0.000	0.000	0.000
31	A	43	ASP	-1	-0.899	-0.947	25.733	-11.218	-11.218	0.000	0.000	0.000	0.000
32	A	44	GLU	-1	-0.935	-0.971	20.013	-15.262	-15.262	0.000	0.000	0.000	0.000
33	A	45	TRP	0	-0.081	-0.043	19.700	-0.360	-0.360	0.000	0.000	0.000	0.000
34	A	46	ARG	1	0.979	0.986	25.110	11.533	11.533	0.000	0.000	0.000	0.000
35	A	47	VAL	0	-0.009	-0.011	26.910	-0.207	-0.207	0.000	0.000	0.000	0.000
36	A	48	ALA	0	-0.055	-0.026	26.317	0.044	0.044	0.000	0.000	0.000	0.000
37	A	49	LYS	1	0.938	0.960	28.442	9.443	9.443	0.000	0.000	0.000	0.000
38	A	50	LYS	1	0.949	0.981	31.224	8.977	8.977	0.000	0.000	0.000	0.000
39	A	51	VAL	0	0.007	0.009	34.026	0.245	0.245	0.000	0.000	0.000	0.000
40	A	52	LYS	1	0.840	0.895	36.339	7.498	7.498	0.000	0.000	0.000	0.000
41	A	53	ASP	-1	-0.799	-0.868	36.317	-7.832	-7.832	0.000	0.000	0.000	0.000
42	A	54	VAL	0	0.006	0.013	30.030	-0.154	-0.154	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.056	-0.019	30.346	0.333	0.333	0.000	0.000	0.000	0.000
44	A	56	VAL	0	0.026	0.015	25.985	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	57	TRP	0	-0.054	-0.044	25.484	0.316	0.316	0.000	0.000	0.000	0.000
46	A	58	ARG	1	0.859	0.932	22.279	11.546	11.546	0.000	0.000	0.000	0.000
47	A	59	LYS	1	0.858	0.944	16.811	18.087	18.087	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.004	-0.009	18.473	-0.289	-0.289	0.000	0.000	0.000	0.000
49	A	61	SER	0	0.001	-0.014	13.128	-0.742	-0.742	0.000	0.000	0.000	0.000
50	A	62	GLU	-1	-0.866	-0.931	11.100	-20.987	-20.987	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.941	-0.959	7.990	-35.244	-35.244	0.000	0.000	0.000	0.000
52	A	64	PHE	0	-0.022	-0.029	8.575	-0.975	-0.975	0.000	0.000	0.000	0.000
53	A	65	ASN	0	-0.025	-0.011	11.033	0.969	0.969	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.017	0.007	14.350	0.928	0.928	0.000	0.000	0.000	0.000
55	A	67	TYR	0	-0.057	-0.023	16.499	-0.231	-0.231	0.000	0.000	0.000	0.000
56	A	68	LEU	0	0.008	0.030	15.757	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	69	TYR	0	-0.034	-0.062	17.708	1.197	1.197	0.000	0.000	0.000	0.000
58	A	70	LYS	1	0.944	0.991	20.332	12.449	12.449	0.000	0.000	0.000	0.000
59	A	71	ALA	0	-0.016	-0.016	23.009	0.516	0.516	0.000	0.000	0.000	0.000
60	A	72	GLN	0	0.021	0.027	26.158	-0.523	-0.523	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.014	0.002	28.956	0.295	0.295	0.000	0.000	0.000	0.000
62	A	74	VAL	0	0.010	0.018	31.958	-0.191	-0.191	0.000	0.000	0.000	0.000
63	A	75	MET	0	0.005	0.012	31.815	0.127	0.127	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.872	-0.943	35.014	-7.516	-7.516	0.000	0.000	0.000	0.000
65	A	77	ASP	-1	-0.753	-0.867	35.597	-8.333	-8.333	0.000	0.000	0.000	0.000
66	A	78	VAL	0	0.003	0.020	35.791	-0.205	-0.205	0.000	0.000	0.000	0.000
67	A	79	VAL	0	0.027	-0.007	29.708	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	80	ASN	0	-0.034	-0.020	30.782	-0.268	-0.268	0.000	0.000	0.000	0.000
69	A	81	ASN	0	0.002	-0.005	31.206	-0.206	-0.206	0.000	0.000	0.000	0.000
70	A	82	VAL	0	0.040	0.019	29.615	-0.125	-0.125	0.000	0.000	0.000	0.000
71	A	83	ILE	0	-0.003	-0.011	25.258	-0.273	-0.273	0.000	0.000	0.000	0.000
72	A	84	ASP	-1	-0.828	-0.912	27.251	-10.373	-10.373	0.000	0.000	0.000	0.000
73	A	85	HIS	0	-0.055	-0.019	29.252	0.131	0.131	0.000	0.000	0.000	0.000
74	A	86	ILE	0	-0.042	-0.020	23.878	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	87	ARG	1	0.869	0.936	23.712	10.844	10.844	0.000	0.000	0.000	0.000
76	A	88	PRO	0	-0.019	-0.014	20.833	0.338	0.338	0.000	0.000	0.000	0.000
77	A	89	GLY	0	0.085	0.042	23.874	0.080	0.080	0.000	0.000	0.000	0.000
78	A	90	PRO	0	-0.008	-0.013	27.419	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	91	TRP	0	0.042	0.024	30.702	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	92	ARG	1	0.792	0.906	23.090	11.706	11.706	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.003	-0.022	27.665	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	94	ASP	-1	-0.925	-0.958	29.508	-8.506	-8.506	0.000	0.000	0.000	0.000
83	A	95	TRP	0	-0.094	-0.058	27.469	0.234	0.234	0.000	0.000	0.000	0.000
84	A	96	ASP	-1	-0.810	-0.901	25.854	-10.876	-10.876	0.000	0.000	0.000	0.000
85	A	97	ARG	1	0.819	0.874	29.038	8.844	8.844	0.000	0.000	0.000	0.000
86	A	98	LEU	0	-0.069	-0.014	23.573	0.094	0.094	0.000	0.000	0.000	0.000
87	A	99	MET	0	-0.045	-0.019	22.401	-0.142	-0.142	0.000	0.000	0.000	0.000
88	A	100	THR	0	-0.013	-0.029	26.202	0.330	0.330	0.000	0.000	0.000	0.000
89	A	101	SER	0	-0.021	0.004	26.229	0.165	0.165	0.000	0.000	0.000	0.000
90	A	102	LEU	0	-0.019	-0.012	23.900	-0.453	-0.453	0.000	0.000	0.000	0.000
91	A	103	ASP	-1	-0.800	-0.866	23.551	-10.315	-10.315	0.000	0.000	0.000	0.000
92	A	104	VAL	0	-0.011	-0.023	22.431	-0.575	-0.575	0.000	0.000	0.000	0.000
93	A	105	LEU	0	-0.074	-0.033	18.058	0.356	0.356	0.000	0.000	0.000	0.000
94	A	106	GLU	-1	-0.870	-0.952	19.694	-13.478	-13.478	0.000	0.000	0.000	0.000
95	A	107	HIS	0	-0.070	-0.036	20.986	-0.510	-0.510	0.000	0.000	0.000	0.000
96	A	108	PHE	0	-0.029	-0.024	16.219	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	109	GLU	-1	-0.885	-0.946	21.133	-12.080	-12.080	0.000	0.000	0.000	0.000
98	A	110	GLU	-1	-0.873	-0.928	23.447	-10.598	-10.598	0.000	0.000	0.000	0.000
99	A	111	ASN	0	-0.107	-0.060	21.683	0.250	0.250	0.000	0.000	0.000	0.000
100	A	112	CYS	0	-0.090	-0.042	17.655	-0.917	-0.917	0.000	0.000	0.000	0.000
101	A	113	CYS	0	0.015	0.022	18.751	0.490	0.490	0.000	0.000	0.000	0.000
102	A	114	VAL	0	0.040	0.022	15.034	-1.102	-1.102	0.000	0.000	0.000	0.000
103	A	115	MET	0	-0.047	-0.008	17.667	0.741	0.741	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.849	0.893	17.898	11.042	11.042	0.000	0.000	0.000	0.000
105	A	117	TYR	0	0.014	0.021	18.430	0.393	0.393	0.000	0.000	0.000	0.000
106	A	118	THR	0	0.000	-0.008	20.641	-0.342	-0.342	0.000	0.000	0.000	0.000
107	A	119	THR	0	0.001	-0.008	21.914	-0.093	-0.093	0.000	0.000	0.000	0.000
108	A	120	ALA	0	0.045	0.025	24.506	0.083	0.083	0.000	0.000	0.000	0.000
109	A	121	GLY	0	0.011	0.009	25.792	-0.376	-0.376	0.000	0.000	0.000	0.000
110	A	122	GLN	0	-0.036	-0.038	23.280	0.283	0.283	0.000	0.000	0.000	0.000
111	A	123	LEU	0	-0.066	-0.047	27.783	0.033	0.033	0.000	0.000	0.000	0.000
112	A	124	ASP	-1	-0.850	-0.923	30.415	-8.144	-8.144	0.000	0.000	0.000	0.000
113	A	125	ASN	0	-0.045	-0.029	29.125	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	126	ILE	0	-0.035	0.003	27.680	-0.145	-0.145	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.062	-0.013	22.906	-0.313	-0.313	0.000	0.000	0.000	0.000
116	A	128	SER	0	0.071	0.031	24.356	0.049	0.049	0.000	0.000	0.000	0.000
117	A	129	PRO	0	0.013	0.002	23.852	-0.330	-0.330	0.000	0.000	0.000	0.000
118	A	130	ARG	1	0.771	0.883	18.563	12.230	12.230	0.000	0.000	0.000	0.000
119	A	131	GLU	-1	-0.697	-0.836	18.126	-12.373	-12.373	0.000	0.000	0.000	0.000
120	A	132	PHE	0	-0.042	-0.012	14.971	-0.568	-0.568	0.000	0.000	0.000	0.000
121	A	133	VAL	0	0.027	0.004	14.654	0.761	0.761	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.743	-0.828	13.549	-18.368	-18.368	0.000	0.000	0.000	0.000
123	A	135	PHE	0	0.000	0.006	12.598	0.588	0.588	0.000	0.000	0.000	0.000
124	A	136	SER	0	-0.007	-0.015	14.544	-0.262	-0.262	0.000	0.000	0.000	0.000
125	A	137	TYR	0	0.018	0.001	16.714	0.510	0.510	0.000	0.000	0.000	0.000
126	A	138	THR	0	-0.030	-0.018	18.548	0.345	0.345	0.000	0.000	0.000	0.000
127	A	139	VAL	0	-0.009	0.015	20.450	0.145	0.145	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.046	0.024	23.221	0.237	0.237	0.000	0.000	0.000	0.000
129	A	141	TYR	0	-0.080	-0.089	22.455	-0.942	-0.942	0.000	0.000	0.000	0.000
130	A	142	GLU	-1	-0.866	-0.914	25.419	-11.139	-11.139	0.000	0.000	0.000	0.000
131	A	143	GLU	-1	-0.934	-0.963	28.326	-9.212	-9.212	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.026	-0.025	29.401	0.334	0.334	0.000	0.000	0.000	0.000
133	A	145	LEU	0	-0.022	0.004	25.950	-0.201	-0.201	0.000	0.000	0.000	0.000
134	A	146	LEU	0	-0.023	-0.008	18.687	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	147	SER	0	-0.018	-0.009	21.123	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	148	CYS	0	-0.052	-0.035	16.266	-0.253	-0.253	0.000	0.000	0.000	0.000
137	A	149	GLY	0	0.099	0.039	14.489	0.226	0.226	0.000	0.000	0.000	0.000
138	A	150	VAL	0	-0.041	-0.018	8.445	-0.867	-0.867	0.000	0.000	0.000	0.000
139	A	151	SER	0	0.019	-0.018	10.486	0.764	0.764	0.000	0.000	0.000	0.000
140	A	152	VAL	0	-0.063	-0.025	9.153	-2.686	-2.686	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.830	-0.899	7.111	-22.140	-22.140	0.000	0.000	0.000	0.000
142	A	154	TRP	0	0.060	0.020	10.450	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	155	SER	0	-0.038	-0.031	14.270	0.514	0.514	0.000	0.000	0.000	0.000
144	A	156	GLU	-1	-0.920	-0.940	15.919	-11.961	-11.961	0.000	0.000	0.000	0.000
145	A	157	THR	0	0.002	0.020	18.206	0.752	0.752	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.803	0.855	19.683	9.835	9.835	0.000	0.000	0.000	0.000
147	A	159	PRO	0	-0.035	-0.006	19.135	0.002	0.002	0.000	0.000	0.000	0.000
148	A	160	GLU	-1	-0.844	-0.885	21.201	-9.470	-9.470	0.000	0.000	0.000	0.000
149	A	161	PHE	0	-0.026	-0.020	21.699	0.279	0.279	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.014	-0.011	17.258	-0.462	-0.462	0.000	0.000	0.000	0.000
151	A	163	ARG	1	0.811	0.898	14.204	14.491	14.491	0.000	0.000	0.000	0.000
152	A	164	GLY	0	0.044	0.037	14.729	-0.328	-0.328	0.000	0.000	0.000	0.000
153	A	165	TYR	0	-0.105	-0.092	6.940	-1.570	-1.570	0.000	0.000	0.000	0.000
154	A	166	ASN	0	-0.008	-0.009	11.989	0.172	0.172	0.000	0.000	0.000	0.000
155	A	167	HIS	0	0.020	0.019	7.913	-2.847	-2.847	0.000	0.000	0.000	0.000
156	A	168	PRO	0	-0.035	-0.014	8.951	1.603	1.603	0.000	0.000	0.000	0.000
157	A	169	CYS	0	-0.024	-0.004	11.820	1.052	1.052	0.000	0.000	0.000	0.000
158	A	170	GLY	0	0.041	-0.002	15.605	-0.345	-0.345	0.000	0.000	0.000	0.000
159	A	171	TRP	0	-0.014	-0.003	18.728	0.495	0.495	0.000	0.000	0.000	0.000
160	A	172	PHE	0	0.045	0.029	19.724	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	173	CYS	0	-0.037	-0.008	24.457	0.436	0.436	0.000	0.000	0.000	0.000
162	A	174	VAL	0	0.028	0.022	28.060	-0.059	-0.059	0.000	0.000	0.000	0.000
163	A	175	PRO	0	0.070	0.027	30.817	0.161	0.161	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.054	-0.022	34.471	-0.150	-0.150	0.000	0.000	0.000	0.000
165	A	177	LYS	1	0.841	0.888	36.093	8.153	8.153	0.000	0.000	0.000	0.000
166	A	178	ASP	-1	-0.850	-0.914	37.628	-7.648	-7.648	0.000	0.000	0.000	0.000
167	A	179	SER	0	-0.042	-0.015	40.040	0.291	0.291	0.000	0.000	0.000	0.000
168	A	180	PRO	0	0.033	-0.002	38.337	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	181	SER	0	-0.024	-0.018	38.446	-0.078	-0.078	0.000	0.000	0.000	0.000
170	A	182	GLN	0	-0.030	0.030	37.791	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	183	SER	0	0.012	-0.019	32.357	-0.145	-0.145	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.071	-0.018	30.369	0.119	0.119	0.000	0.000	0.000	0.000
173	A	185	LEU	0	0.028	0.015	26.843	-0.234	-0.234	0.000	0.000	0.000	0.000
174	A	186	THR	0	-0.017	-0.024	24.646	0.315	0.315	0.000	0.000	0.000	0.000
175	A	187	GLY	0	0.025	0.025	22.799	-0.361	-0.361	0.000	0.000	0.000	0.000
176	A	188	TYR	0	-0.034	-0.045	18.330	0.097	0.097	0.000	0.000	0.000	0.000
177	A	189	ILE	0	0.019	0.007	17.949	-0.303	-0.303	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.029	0.014	12.653	0.137	0.137	0.000	0.000	0.000	0.000
179	A	191	THR	0	0.005	-0.009	13.740	-0.848	-0.848	0.000	0.000	0.000	0.000
180	A	192	ASP	-1	-0.866	-0.922	12.136	-17.330	-17.330	0.000	0.000	0.000	0.000
181	A	193	LEU	0	0.031	-0.003	14.405	0.144	0.144	0.000	0.000	0.000	0.000
182	A	194	ARG	1	0.836	0.929	11.512	17.504	17.504	0.000	0.000	0.000	0.000
183	A	195	GLY	0	0.022	0.022	15.919	0.729	0.729	0.000	0.000	0.000	0.000
184	A	196	MET	0	-0.028	-0.015	18.529	-0.246	-0.246	0.000	0.000	0.000	0.000
185	A	197	ILE	0	0.043	0.016	20.322	0.454	0.454	0.000	0.000	0.000	0.000
186	A	198	PRO	0	0.010	0.005	22.607	-0.281	-0.281	0.000	0.000	0.000	0.000
187	A	199	GLN	0	0.041	0.008	19.774	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	200	SER	0	0.008	0.003	23.302	-0.136	-0.136	0.000	0.000	0.000	0.000
189	A	201	ALA	0	0.020	0.018	25.924	0.175	0.175	0.000	0.000	0.000	0.000
190	A	202	VAL	0	0.057	0.027	19.562	0.092	0.092	0.000	0.000	0.000	0.000
191	A	203	ASP	-1	-0.757	-0.854	22.089	-13.154	-13.154	0.000	0.000	0.000	0.000
192	A	204	THR	0	-0.069	-0.038	23.992	0.234	0.234	0.000	0.000	0.000	0.000
193	A	205	ALA	0	0.003	0.001	24.239	0.221	0.221	0.000	0.000	0.000	0.000
194	A	206	MET	0	0.022	0.033	19.456	0.149	0.149	0.000	0.000	0.000	0.000
195	A	207	ALA	0	0.016	0.001	23.463	0.092	0.092	0.000	0.000	0.000	0.000
196	A	208	SER	0	-0.067	-0.033	26.438	0.361	0.361	0.000	0.000	0.000	0.000
197	A	209	THR	0	0.030	0.016	23.121	0.254	0.254	0.000	0.000	0.000	0.000
198	A	210	LEU	0	0.000	-0.004	22.165	0.156	0.156	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.035	-0.023	26.201	0.245	0.245	0.000	0.000	0.000	0.000
200	A	212	ASN	0	-0.029	-0.022	29.560	0.543	0.543	0.000	0.000	0.000	0.000
201	A	213	PHE	0	0.098	0.069	24.475	0.312	0.312	0.000	0.000	0.000	0.000
202	A	214	TYR	0	-0.015	-0.038	26.998	0.115	0.115	0.000	0.000	0.000	0.000
203	A	215	SER	0	-0.087	-0.044	31.249	0.376	0.376	0.000	0.000	0.000	0.000
204	A	216	ASP	-1	-0.788	-0.844	31.517	-8.570	-8.570	0.000	0.000	0.000	0.000
205	A	217	LEU	0	0.082	0.054	29.003	0.205	0.205	0.000	0.000	0.000	0.000
206	A	218	ARG	1	0.766	0.853	32.275	8.966	8.966	0.000	0.000	0.000	0.000
207	A	219	LYS	1	0.814	0.894	35.606	8.469	8.469	0.000	0.000	0.000	0.000
208	A	220	GLY	0	0.003	0.001	34.502	0.179	0.179	0.000	0.000	0.000	0.000
209	A	221	LEU	0	-0.032	-0.013	32.961	0.107	0.107	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.907	0.972	36.567	7.631	7.631	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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