FMO DATABASE

FMODB ID: MN9GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2273557.651427
FMO2-HF: Nuclear repulsion	2193727.41634
FMO2-HF: Total energy	-79830.235086
FMO2-MP2: Total energy	-80066.750021

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.
-9.189	-4.023	3.582	-3.938	-4.811	-0.011

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 : -0.004 / q_NPA : -0.023

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	-0.841	-0.915	3.877	-9.388	-3.640	-0.026	-2.846	-2.876	-0.011
4	A	7	PRO	0	-0.049	0.019	5.932	0.273	0.273	0.000	0.000	0.000	0.000
5	A	8	ARG	1	0.932	0.953	2.286	-0.223	-0.805	3.608	-1.092	-1.935	0.000
6	A	9	LEU	0	0.003	0.009	8.795	-0.009	-0.009	0.000	0.000	0.000	0.000
7	A	10	SER	0	-0.036	-0.026	11.367	0.045	0.045	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.961	0.975	13.492	0.003	0.003	0.000	0.000	0.000	0.000
9	A	12	ILE	0	-0.007	0.012	16.951	0.011	0.011	0.000	0.000	0.000	0.000
10	A	13	ALA	0	0.069	0.046	19.325	0.000	0.000	0.000	0.000	0.000	0.000
11	A	14	ILE	0	0.077	0.014	23.002	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.882	-0.916	24.823	-0.053	-0.053	0.000	0.000	0.000	0.000
13	A	16	LYS	1	0.785	0.858	22.273	0.046	0.046	0.000	0.000	0.000	0.000
14	A	17	LEU	0	-0.031	0.007	19.819	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	18	ARG	1	0.902	0.957	22.278	0.114	0.114	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.023	0.011	23.627	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.031	-0.029	23.121	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	GLN	0	-0.027	-0.038	26.373	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	22	ILE	0	0.013	0.008	29.959	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	ALA	0	0.042	0.034	33.283	0.006	0.006	0.000	0.000	0.000	0.000
21	A	24	VAL	0	-0.026	-0.008	31.673	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.042	0.052	34.733	0.006	0.006	0.000	0.000	0.000	0.000
23	A	26	PHE	0	0.031	-0.022	36.443	0.000	0.000	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.989	1.008	38.481	0.063	0.063	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.789	-0.865	33.481	-0.108	-0.108	0.000	0.000	0.000	0.000
26	A	29	VAL	0	-0.028	-0.011	33.584	0.000	0.000	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.797	-0.883	35.506	-0.055	-0.055	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.021	-0.002	37.808	0.003	0.003	0.000	0.000	0.000	0.000
29	A	32	LYS	1	0.915	0.937	30.922	0.105	0.105	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.781	0.864	34.696	0.054	0.054	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.760	0.884	35.830	0.049	0.049	0.000	0.000	0.000	0.000
32	A	35	GLU	-1	-0.888	-0.947	34.536	-0.077	-0.077	0.000	0.000	0.000	0.000
33	A	36	TRP	0	0.025	0.001	28.916	0.002	0.002	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.851	0.923	34.076	0.047	0.047	0.000	0.000	0.000	0.000
35	A	38	GLU	-1	-0.920	-0.946	37.076	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	39	THR	0	0.024	0.021	33.088	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.809	0.878	32.455	0.023	0.023	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.876	0.948	32.436	0.039	0.039	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.923	0.955	34.692	0.004	0.004	0.000	0.000	0.000	0.000
40	A	43	ASP	-1	-0.834	-0.907	30.727	-0.024	-0.024	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.016	0.022	28.601	0.006	0.006	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.935	-0.966	27.684	0.029	0.029	0.000	0.000	0.000	0.000
43	A	46	ASP	-1	-0.839	-0.912	22.077	0.017	0.017	0.000	0.000	0.000	0.000
44	A	47	PHE	0	-0.052	-0.044	17.871	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.040	-0.001	18.547	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	49	GLY	0	0.029	0.003	21.937	0.008	0.008	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.106	-0.046	22.267	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	51	HIS	0	0.023	-0.001	21.835	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	52	ILE	0	-0.028	-0.011	16.283	0.006	0.006	0.000	0.000	0.000	0.000
50	A	53	VAL	0	-0.017	0.003	18.940	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	54	PRO	0	0.016	0.018	16.820	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	55	VAL	0	0.012	-0.014	14.996	0.042	0.042	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.003	0.011	15.166	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.007	-0.001	13.071	0.050	0.050	0.000	0.000	0.000	0.000
55	A	58	GLY	0	0.015	-0.011	14.977	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	59	PRO	0	0.016	0.002	17.079	0.008	0.008	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.867	0.928	19.186	0.086	0.086	0.000	0.000	0.000	0.000
58	A	61	ASP	-1	-0.869	-0.953	15.804	-0.096	-0.096	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.854	0.970	16.821	0.085	0.085	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.071	0.036	16.801	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	64	TYR	0	-0.035	-0.026	18.132	0.033	0.033	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.024	0.018	19.508	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.004	0.010	18.866	0.005	0.005	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.802	-0.900	21.821	-0.205	-0.205	0.000	0.000	0.000	0.000
65	A	68	HIS	0	-0.082	-0.058	22.178	0.012	0.012	0.000	0.000	0.000	0.000
66	A	69	HIS	0	0.109	0.048	25.566	0.014	0.014	0.000	0.000	0.000	0.000
67	A	70	HIS	0	-0.005	0.019	28.036	0.014	0.014	0.000	0.000	0.000	0.000
68	A	71	LEU	0	0.010	0.012	25.683	0.008	0.008	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.059	0.021	24.252	0.009	0.009	0.000	0.000	0.000	0.000
70	A	73	LEU	0	0.013	0.010	27.467	0.010	0.010	0.000	0.000	0.000	0.000
71	A	74	ALA	0	-0.024	-0.013	30.880	0.008	0.008	0.000	0.000	0.000	0.000
72	A	75	LEU	0	0.037	0.001	26.275	0.007	0.007	0.000	0.000	0.000	0.000
73	A	76	SER	0	-0.041	-0.008	29.308	0.008	0.008	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.860	0.916	30.640	0.068	0.068	0.000	0.000	0.000	0.000
75	A	78	GLU	-1	-0.862	-0.910	32.706	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	79	GLY	0	-0.004	0.009	33.001	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	VAL	0	-0.054	-0.014	26.832	0.005	0.005	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.849	-0.932	26.660	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	82	HIS	0	-0.068	-0.036	21.833	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	83	VAL	0	-0.009	-0.004	20.848	0.000	0.000	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.011	0.003	17.400	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.018	0.001	14.794	0.003	0.003	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.010	-0.007	11.970	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	87	GLU	-1	-0.864	-0.907	9.875	-0.551	-0.551	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.008	-0.006	10.931	-0.132	-0.132	0.000	0.000	0.000	0.000
86	A	89	ALA	0	-0.018	-0.012	11.956	-0.040	-0.040	0.000	0.000	0.000	0.000
87	A	90	LYS	1	0.878	0.931	8.554	0.561	0.561	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.006	-0.017	12.269	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	92	SER	0	-0.021	0.012	13.196	0.020	0.020	0.000	0.000	0.000	0.000
90	A	93	HIS	0	0.016	0.006	14.413	0.023	0.023	0.000	0.000	0.000	0.000
91	A	94	LEU	0	0.002	0.018	15.998	0.024	0.024	0.000	0.000	0.000	0.000
92	A	95	GLY	0	0.032	0.007	19.350	0.015	0.015	0.000	0.000	0.000	0.000
93	A	96	LYS	1	0.931	0.941	22.601	0.087	0.087	0.000	0.000	0.000	0.000
94	A	97	ASP	-1	-0.872	-0.927	24.526	-0.119	-0.119	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.911	-0.958	22.409	-0.198	-0.198	0.000	0.000	0.000	0.000
96	A	99	PHE	0	0.007	-0.001	18.634	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	100	TRP	0	0.000	-0.007	22.283	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	101	SER	0	0.032	0.028	25.209	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	102	VAL	0	0.048	0.019	19.689	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	103	MET	0	-0.032	-0.026	20.581	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	104	ASP	-1	-0.868	-0.938	23.018	-0.160	-0.160	0.000	0.000	0.000	0.000
102	A	105	HIS	0	-0.056	-0.012	24.562	0.006	0.006	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.895	0.946	16.151	0.428	0.428	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.062	-0.023	23.048	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	108	LEU	0	-0.006	-0.007	19.344	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.057	-0.020	23.695	0.007	0.007	0.000	0.000	0.000	0.000
107	A	110	TYR	0	0.043	0.010	26.777	0.001	0.001	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.011	-0.004	30.267	0.007	0.007	0.000	0.000	0.000	0.000
109	A	112	PHE	0	-0.002	-0.024	32.649	0.004	0.004	0.000	0.000	0.000	0.000
110	A	113	ASP	-1	-0.786	-0.881	35.691	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.067	0.040	38.104	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	GLN	0	-0.149	-0.084	39.959	0.002	0.002	0.000	0.000	0.000	0.000
113	A	116	GLY	0	-0.026	-0.021	39.238	0.001	0.001	0.000	0.000	0.000	0.000
114	A	117	LEU	0	0.002	0.006	40.185	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ARG	1	0.803	0.913	31.321	0.129	0.129	0.000	0.000	0.000	0.000
116	A	119	ARG	1	0.915	0.964	36.099	0.083	0.083	0.000	0.000	0.000	0.000
117	A	120	GLN	0	-0.003	-0.013	34.477	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	121	SER	0	0.064	0.025	29.130	0.003	0.003	0.000	0.000	0.000	0.000
119	A	122	GLY	0	-0.025	0.006	30.858	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.861	-0.946	32.340	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.051	-0.012	28.045	0.002	0.002	0.000	0.000	0.000	0.000
122	A	125	PRO	0	0.008	0.026	30.777	0.002	0.002	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.815	0.887	28.202	0.086	0.086	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.009	-0.024	27.560	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.070	0.026	26.085	0.000	0.000	0.000	0.000	0.000	0.000
126	A	129	HIS	0	-0.078	-0.051	29.596	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	ASP	-1	-0.851	-0.911	32.521	-0.065	-0.065	0.000	0.000	0.000	0.000
128	A	131	LEU	0	-0.069	-0.017	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	132	GLU	-1	-0.808	-0.911	34.007	-0.073	-0.073	0.000	0.000	0.000	0.000
130	A	133	ASP	-1	-0.856	-0.937	36.736	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.751	-0.876	37.896	-0.085	-0.085	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.021	0.011	39.688	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	PHE	0	0.070	0.019	41.868	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ARG	1	0.818	0.922	32.322	0.110	0.110	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.037	-0.020	37.971	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	139	LEU	0	0.022	0.021	39.656	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.047	0.026	38.401	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	GLY	0	-0.008	-0.002	36.749	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.039	-0.014	37.589	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	LEU	0	0.049	0.011	40.629	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	ARG	1	0.797	0.900	33.070	0.119	0.119	0.000	0.000	0.000	0.000
142	A	145	MET	0	-0.109	-0.057	37.663	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	ALA	0	0.021	0.023	38.942	0.003	0.003	0.000	0.000	0.000	0.000
144	A	147	GLY	0	-0.017	0.003	40.883	0.003	0.003	0.000	0.000	0.000	0.000
145	A	148	GLY	0	-0.002	-0.014	41.873	0.001	0.001	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.037	-0.024	35.787	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.003	0.006	35.661	0.000	0.000	0.000	0.000	0.000	0.000
148	A	151	LYS	1	0.966	0.965	29.445	0.144	0.144	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.010	0.002	31.277	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ILE	0	0.020	-0.007	26.208	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	154	ILE	0	-0.008	0.002	26.913	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	155	PRO	0	0.046	0.038	26.151	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	PHE	0	0.014	-0.006	26.552	0.013	0.013	0.000	0.000	0.000	0.000
154	A	157	SER	0	0.038	0.024	30.740	0.013	0.013	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.801	-0.893	32.133	-0.132	-0.132	0.000	0.000	0.000	0.000
156	A	159	PHE	0	-0.011	-0.009	31.827	0.008	0.008	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.017	0.027	35.459	0.006	0.006	0.000	0.000	0.000	0.000
158	A	161	TRP	0	0.004	-0.020	37.013	0.011	0.011	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.018	-0.013	38.510	0.006	0.006	0.000	0.000	0.000	0.000
160	A	163	ASP	-1	-0.828	-0.902	39.539	-0.082	-0.082	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.004	-0.011	41.338	0.005	0.005	0.000	0.000	0.000	0.000
162	A	165	LEU	0	0.018	-0.002	42.626	0.004	0.004	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.829	0.909	39.982	0.086	0.086	0.000	0.000	0.000	0.000
164	A	167	ARG	1	0.772	0.863	43.221	0.082	0.082	0.000	0.000	0.000	0.000
165	A	168	ARG	1	0.747	0.868	46.402	0.073	0.073	0.000	0.000	0.000	0.000
166	A	169	ILE	0	-0.014	0.010	47.448	0.002	0.002	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.854	-0.934	49.633	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	171	ARG	1	0.942	0.945	48.311	0.055	0.055	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.854	-0.919	50.160	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.005	0.015	52.030	0.001	0.001	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.049	-0.027	45.210	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	SER	0	-0.066	-0.032	48.795	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.953	-0.943	50.289	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	177	SER	0	-0.075	-0.086	52.356	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	PHE	0	0.024	0.004	42.887	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.906	-0.967	48.093	-0.055	-0.055	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.812	-0.872	49.926	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	181	ALA	0	0.008	-0.005	48.493	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.069	-0.036	44.593	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	ALA	0	-0.013	-0.010	47.606	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	GLU	-1	-0.796	-0.887	50.557	-0.053	-0.053	0.000	0.000	0.000	0.000
182	A	185	ALA	0	0.039	0.021	45.362	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	186	MET	0	-0.042	-0.016	45.085	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	187	LYS	1	0.832	0.904	47.648	0.051	0.051	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.012	0.000	47.917	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	-0.009	0.003	44.074	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	190	LYS	1	0.787	0.886	43.635	0.076	0.076	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.049	-0.024	47.959	0.002	0.002	0.000	0.000	0.000	0.000
189	A	192	ARG	1	1.023	0.977	48.053	0.057	0.057	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.863	-0.897	48.245	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.022	0.025	44.110	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.880	0.911	43.430	0.069	0.069	0.000	0.000	0.000	0.000
193	A	196	HIS	0	-0.026	0.001	41.683	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	LEU	0	0.004	0.013	39.431	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	198	PRO	0	0.016	0.016	34.589	0.000	0.000	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.031	0.004	36.718	0.001	0.001	0.000	0.000	0.000	0.000
197	A	200	TRP	0	-0.026	-0.008	37.307	0.004	0.004	0.000	0.000	0.000	0.000
198	A	201	CYS	0	-0.015	0.002	41.015	0.000	0.000	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.059	0.028	42.924	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	VAL	0	-0.011	0.000	46.715	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.970	-0.978	45.004	-0.080	-0.080	0.000	0.000	0.000	0.000

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