FMO DATABASE

FMODB ID: 98MJ2

Calculation Name: 2HWJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HWJ

Chain ID: A

ChEMBL ID:

UniProt ID: A9CIY5

Base Structure: X-ray

Registration Date: 2023-09-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2272060.255616
FMO2-HF: Nuclear repulsion	2192232.496145
FMO2-HF: Total energy	-79827.759471
FMO2-MP2: Total energy	-80064.491452

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:4:ILE)

Summations of interaction energy for fragment #1(A:4:ILE)

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.
-10.921	-6.191	3.923	-3.865	-4.787	-0.006

Interaction energy analysis for fragmet #1(A:4:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.028

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	6	GLU	-1	-0.817	-0.900	3.877	-8.678	-3.454	-0.028	-2.581	-2.615	-0.009
4	A	7	PRO	0	-0.081	-0.003	5.901	0.381	0.381	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.961	0.964	1.974	-2.739	-3.233	3.951	-1.284	-2.172	0.003
6	A	9	LEU	0	0.001	0.008	8.660	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.013	-0.010	11.243	0.087	0.087	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.917	0.946	13.367	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	12	ILE	0	0.004	0.017	16.827	0.018	0.018	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.083	0.048	19.202	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.057	0.006	22.881	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.955	-0.960	24.700	-0.022	-0.022	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.874	0.910	22.121	0.010	0.010	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.059	-0.014	19.795	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.870	0.936	22.169	0.081	0.081	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.018	0.011	23.521	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.029	-0.023	22.851	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.013	-0.021	26.274	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.017	0.013	29.860	0.005	0.005	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.040	0.030	33.182	0.006	0.006	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.041	-0.023	31.643	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.038	0.044	34.623	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.015	-0.027	36.128	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	27	ARG	1	1.008	1.013	38.364	0.063	0.063	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.885	-0.919	34.238	-0.104	-0.104	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.032	-0.020	33.532	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.879	-0.952	35.387	-0.047	-0.047	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.020	-0.002	37.741	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.966	0.976	30.273	0.106	0.106	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.817	0.898	34.576	0.045	0.045	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.855	0.942	35.707	0.048	0.048	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.906	-0.954	34.293	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	36	TRP	0	0.030	0.007	28.464	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.865	0.938	33.935	0.041	0.041	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.959	-0.980	36.943	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.011	0.015	32.952	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.800	0.876	32.111	0.023	0.023	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.875	0.945	32.551	0.031	0.031	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.926	0.958	34.424	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.826	-0.908	30.363	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.026	0.028	28.173	0.006	0.006	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.938	-0.962	27.561	0.040	0.040	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.906	-0.943	21.855	0.033	0.033	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.066	-0.061	17.811	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.048	-0.004	18.842	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.062	0.019	21.795	0.007	0.007	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.036	-0.010	22.067	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	51	HIS	0	-0.004	-0.008	21.687	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.005	0.000	16.183	0.011	0.011	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.053	-0.022	18.850	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.042	0.034	16.706	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.011	-0.017	14.649	0.042	0.042	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.008	0.015	15.094	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.001	0.001	12.999	0.051	0.051	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.010	-0.012	14.965	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.033	0.010	17.070	0.017	0.017	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.849	0.917	19.081	0.058	0.058	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.786	-0.912	15.091	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.778	0.936	16.726	0.048	0.048	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.104	0.050	16.739	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.035	-0.019	18.027	0.029	0.029	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.006	0.011	19.404	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.020	0.005	19.479	0.004	0.004	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.828	-0.912	21.775	-0.214	-0.214	0.000	0.000	0.000	0.000
65	A	68	HIS	0	-0.084	-0.049	22.747	0.011	0.011	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.108	0.047	25.199	0.019	0.019	0.000	0.000	0.000	0.000
67	A	70	HIS	0	0.000	0.030	27.922	0.015	0.015	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.007	0.005	25.477	0.007	0.007	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.065	0.026	24.051	0.010	0.010	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.011	0.010	27.345	0.011	0.011	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.029	-0.010	30.758	0.008	0.008	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.020	-0.009	25.952	0.006	0.006	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.034	0.003	29.219	0.008	0.008	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.927	0.948	30.515	0.057	0.057	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.877	-0.923	32.575	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.000	0.014	32.876	0.004	0.004	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.049	-0.012	26.715	0.006	0.006	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.876	-0.943	26.255	0.009	0.009	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.045	-0.026	21.827	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.008	-0.003	20.667	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.014	0.001	17.368	0.007	0.007	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.012	-0.002	15.202	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.054	0.013	12.555	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.912	-0.955	9.397	-0.394	-0.394	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.004	-0.002	10.878	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.005	-0.018	11.935	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.931	0.984	8.080	0.392	0.392	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.008	-0.010	12.287	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.015	0.011	13.170	0.018	0.018	0.000	0.000	0.000	0.000
90	A	93	HIS	0	0.016	0.008	14.517	0.034	0.034	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.004	0.016	16.025	0.020	0.020	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.016	-0.003	19.379	0.019	0.019	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.904	0.924	22.623	0.059	0.059	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.841	-0.911	24.540	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.921	-0.962	22.409	-0.182	-0.182	0.000	0.000	0.000	0.000
96	A	99	PHE	0	-0.014	-0.005	18.855	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	100	TRP	0	-0.010	-0.011	22.308	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.051	0.036	25.230	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.062	0.029	19.798	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	103	MET	0	-0.043	-0.034	20.591	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.956	-0.982	23.040	-0.163	-0.163	0.000	0.000	0.000	0.000
102	A	105	HIS	0	-0.021	0.009	24.322	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.880	0.930	16.081	0.418	0.418	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.055	-0.017	23.036	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.017	-0.016	19.339	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.046	-0.014	23.668	0.010	0.010	0.000	0.000	0.000	0.000
107	A	110	TYR	0	0.040	0.008	26.746	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.004	-0.004	30.234	0.007	0.007	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.039	-0.036	32.616	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.813	-0.884	35.627	-0.076	-0.076	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.085	0.043	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.143	-0.087	39.857	0.001	0.001	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.034	-0.029	39.202	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.005	0.015	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.921	0.971	32.276	0.119	0.119	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.960	0.983	36.118	0.074	0.074	0.000	0.000	0.000	0.000
117	A	120	GLN	0	0.013	-0.005	34.460	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.051	0.022	29.077	0.001	0.001	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.043	-0.007	30.859	0.000	0.000	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.877	-0.956	32.342	-0.067	-0.067	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.061	-0.019	28.118	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.006	0.036	30.421	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.868	0.915	28.108	0.065	0.065	0.000	0.000	0.000	0.000
124	A	127	ASN	0	0.019	-0.021	27.453	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.062	0.025	25.917	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.057	-0.037	29.480	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.879	-0.923	32.401	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.086	-0.023	29.692	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.818	-0.924	33.895	-0.064	-0.064	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.865	-0.941	36.625	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.774	-0.904	37.859	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.029	0.024	39.581	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.085	0.012	41.939	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.820	0.920	32.114	0.109	0.109	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.022	-0.014	37.926	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.003	0.023	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.045	0.020	38.403	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	GLY	0	0.011	0.012	36.706	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.029	-0.015	37.545	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.035	0.015	40.582	0.000	0.000	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.836	0.927	33.563	0.123	0.123	0.000	0.000	0.000	0.000
142	A	145	MET	0	-0.095	-0.046	37.625	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.020	0.022	38.889	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.025	-0.001	40.849	0.002	0.002	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.018	-0.033	41.839	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.054	-0.038	35.698	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.019	0.000	35.563	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.948	0.954	29.829	0.153	0.153	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.007	0.008	31.248	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.010	-0.012	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.009	0.007	26.896	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	155	PRO	0	0.045	0.039	26.230	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.022	-0.005	26.798	0.013	0.013	0.000	0.000	0.000	0.000
154	A	157	SER	0	0.035	0.023	30.711	0.013	0.013	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.843	-0.929	32.002	-0.135	-0.135	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.010	-0.004	32.098	0.008	0.008	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.023	0.028	35.431	0.006	0.006	0.000	0.000	0.000	0.000
158	A	161	TRP	0	0.013	-0.012	37.016	0.012	0.012	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.013	-0.013	38.490	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.853	-0.908	39.511	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.009	-0.004	41.307	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.017	0.000	42.325	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.877	0.936	40.035	0.084	0.084	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.747	0.850	43.378	0.082	0.082	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.805	0.904	46.262	0.074	0.074	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.008	0.023	47.392	0.001	0.001	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.861	-0.928	49.594	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.942	0.937	47.833	0.052	0.052	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.855	-0.919	50.115	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	173	LEU	0	0.040	0.036	51.790	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.070	-0.033	45.289	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.100	-0.054	48.684	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.944	-0.932	50.177	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.034	-0.037	52.229	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.035	0.011	42.925	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.927	-0.974	48.246	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.845	-0.921	49.877	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.001	-0.005	48.409	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.069	-0.037	44.472	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.018	-0.013	47.563	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.911	-0.961	50.516	-0.055	-0.055	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.019	0.013	45.308	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.050	-0.017	44.947	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.967	0.985	47.612	0.051	0.051	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.008	-0.006	47.944	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.001	0.005	44.210	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.884	0.954	44.239	0.079	0.079	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.063	-0.029	47.935	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	ARG	1	1.002	0.959	48.034	0.062	0.062	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.916	-0.950	48.231	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.015	0.017	44.023	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.909	0.948	43.413	0.073	0.073	0.000	0.000	0.000	0.000
193	A	196	HIS	0	-0.027	0.007	41.728	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.001	0.005	39.414	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.009	0.019	34.624	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.031	0.002	36.702	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.009	-0.011	37.288	0.004	0.004	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.032	-0.006	40.997	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.029	0.006	42.905	0.004	0.004	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.020	-0.003	46.697	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.976	-0.980	45.240	-0.087	-0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ILE)