FMO DATABASE

FMODB ID: YY5V2

Calculation Name: 3Q5W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q5W

Chain ID: A

ChEMBL ID:

UniProt ID: P38937

Base Structure: X-ray

Registration Date: 2023-06-20

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2020706.099307
FMO2-HF: Nuclear repulsion	1939873.225159
FMO2-HF: Total energy	-80832.874148
FMO2-MP2: Total energy	-81067.75212

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:19:ASP)

Summations of interaction energy for fragment #1(A:19:ASP)

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.
-150.246	-161.291	36.694	-14.793	-10.856	0.128

Interaction energy analysis for fragmet #1(A:19:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.848 / q_NPA : -0.884

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	21	SER	0	0.012	0.024	3.409	-10.824	-8.262	-0.009	-1.255	-1.298	-0.001
4	A	22	LYS	1	0.951	0.963	4.517	-18.526	-18.449	-0.001	-0.019	-0.057	0.000
5	A	23	ARG	1	0.843	0.878	1.712	-127.399	-141.083	36.704	-13.519	-9.501	0.129
6	A	24	ALA	0	0.027	0.016	7.402	0.543	0.543	0.000	0.000	0.000	0.000
7	A	25	ARG	1	0.924	0.973	10.679	-16.905	-16.905	0.000	0.000	0.000	0.000
8	A	26	GLN	0	0.045	0.010	12.486	-0.687	-0.687	0.000	0.000	0.000	0.000
9	A	27	LEU	0	-0.006	-0.009	13.868	-0.946	-0.946	0.000	0.000	0.000	0.000
10	A	28	PRO	0	-0.019	-0.009	17.434	0.356	0.356	0.000	0.000	0.000	0.000
11	A	29	VAL	0	0.031	0.016	17.708	-0.237	-0.237	0.000	0.000	0.000	0.000
12	A	30	GLY	0	-0.021	-0.001	20.628	-0.212	-0.212	0.000	0.000	0.000	0.000
13	A	31	GLU	-1	-0.931	-0.969	22.295	14.010	14.010	0.000	0.000	0.000	0.000
14	A	32	GLN	0	-0.034	-0.007	25.632	-0.441	-0.441	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.004	-0.009	28.087	0.267	0.267	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.061	0.018	26.928	-0.210	-0.210	0.000	0.000	0.000	0.000
17	A	35	LEU	0	0.084	0.032	28.857	-0.333	-0.333	0.000	0.000	0.000	0.000
18	A	36	SER	0	0.016	0.000	30.531	-0.186	-0.186	0.000	0.000	0.000	0.000
19	A	37	ARG	1	0.856	0.938	31.353	-9.976	-9.976	0.000	0.000	0.000	0.000
20	A	38	LEU	0	0.039	0.015	33.139	-0.294	-0.294	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.024	0.008	35.344	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	40	GLN	0	-0.024	0.002	35.389	-0.092	-0.092	0.000	0.000	0.000	0.000
23	A	41	TYR	0	-0.069	-0.034	35.859	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	42	SER	0	0.030	0.013	40.563	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	43	ASP	-1	-0.840	-0.902	42.608	6.968	6.968	0.000	0.000	0.000	0.000
26	A	44	LYS	1	0.995	0.965	45.094	-6.615	-6.615	0.000	0.000	0.000	0.000
27	A	45	GLN	0	-0.010	0.019	46.419	0.069	0.069	0.000	0.000	0.000	0.000
28	A	46	GLN	0	0.058	0.009	44.579	0.091	0.091	0.000	0.000	0.000	0.000
29	A	47	LEU	0	0.001	0.013	40.255	0.049	0.049	0.000	0.000	0.000	0.000
30	A	48	PHE	0	-0.001	-0.001	43.517	0.055	0.055	0.000	0.000	0.000	0.000
31	A	49	THR	0	0.009	-0.012	46.469	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	50	ILE	0	-0.006	0.004	40.149	0.021	0.021	0.000	0.000	0.000	0.000
33	A	51	LEU	0	0.005	0.008	41.319	0.103	0.103	0.000	0.000	0.000	0.000
34	A	52	LEU	0	0.008	-0.012	43.079	0.033	0.033	0.000	0.000	0.000	0.000
35	A	53	GLN	0	0.007	0.013	44.455	0.092	0.092	0.000	0.000	0.000	0.000
36	A	54	CYS	0	-0.101	-0.050	40.438	0.132	0.132	0.000	0.000	0.000	0.000
37	A	55	VAL	0	-0.014	-0.010	42.301	0.069	0.069	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.922	-0.958	44.487	6.539	6.539	0.000	0.000	0.000	0.000
39	A	57	LYS	1	0.832	0.921	38.849	-8.169	-8.169	0.000	0.000	0.000	0.000
40	A	58	HIS	0	0.007	0.011	38.401	0.145	0.145	0.000	0.000	0.000	0.000
41	A	59	PRO	0	0.126	0.063	42.122	0.091	0.091	0.000	0.000	0.000	0.000
42	A	60	ASP	-1	-0.949	-0.978	39.600	7.941	7.941	0.000	0.000	0.000	0.000
43	A	61	LEU	0	0.033	-0.002	37.871	0.084	0.084	0.000	0.000	0.000	0.000
44	A	62	ALA	0	-0.014	-0.001	41.740	0.005	0.005	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.846	0.924	41.781	-7.807	-7.807	0.000	0.000	0.000	0.000
46	A	64	ASP	-1	-0.905	-0.954	39.225	8.181	8.181	0.000	0.000	0.000	0.000
47	A	65	ILE	0	-0.007	-0.015	41.339	0.006	0.006	0.000	0.000	0.000	0.000
48	A	66	ARG	1	0.959	0.982	43.294	-6.587	-6.587	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.010	0.001	45.592	-0.052	-0.052	0.000	0.000	0.000	0.000
50	A	68	ILE	0	-0.021	0.004	40.165	0.039	0.039	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.050	-0.020	43.826	0.054	0.054	0.000	0.000	0.000	0.000
52	A	70	PRO	0	-0.051	-0.016	46.188	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	71	ALA	0	0.016	0.006	49.008	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	72	PRO	0	-0.021	-0.004	52.415	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	73	SER	0	0.017	-0.003	55.285	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	74	MET	0	0.067	0.025	58.135	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	75	ASP	-1	-0.811	-0.903	61.558	5.266	5.266	0.000	0.000	0.000	0.000
58	A	76	THR	0	-0.021	-0.001	56.354	0.004	0.004	0.000	0.000	0.000	0.000
59	A	77	CYS	0	-0.050	-0.018	59.190	0.015	0.015	0.000	0.000	0.000	0.000
60	A	78	VAL	0	0.049	0.014	60.778	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	79	GLU	-1	-0.913	-0.977	61.351	5.115	5.115	0.000	0.000	0.000	0.000
62	A	80	THR	0	-0.133	-0.071	58.790	0.021	0.021	0.000	0.000	0.000	0.000
63	A	81	LEU	0	0.023	0.013	61.358	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	82	ARG	1	0.950	0.996	64.570	-4.834	-4.834	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.978	0.987	60.037	-5.462	-5.462	0.000	0.000	0.000	0.000
66	A	84	LEU	0	0.004	0.013	60.597	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.046	0.015	64.217	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	86	ILE	0	-0.025	-0.016	66.973	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	87	ASN	0	-0.031	-0.003	63.183	0.001	0.001	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.028	-0.024	65.932	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.001	-0.016	68.030	-0.095	-0.095	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.882	-0.923	68.036	4.701	4.701	0.000	0.000	0.000	0.000
73	A	91	SER	0	-0.119	-0.061	66.819	0.038	0.038	0.000	0.000	0.000	0.000
74	A	92	PHE	0	-0.012	-0.006	68.930	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	93	PRO	0	-0.084	-0.043	72.618	0.007	0.007	0.000	0.000	0.000	0.000
76	A	94	TYR	0	0.021	-0.009	73.752	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	95	GLY	0	0.052	0.046	75.650	0.004	0.004	0.000	0.000	0.000	0.000
78	A	96	GLY	0	-0.048	-0.012	78.254	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	97	ASP	-1	-0.755	-0.868	79.935	3.954	3.954	0.000	0.000	0.000	0.000
80	A	98	LYS	1	0.950	0.970	77.501	-4.162	-4.162	0.000	0.000	0.000	0.000
81	A	99	ARG	1	0.852	0.915	78.165	-3.938	-3.938	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.033	0.023	79.936	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.803	-0.898	77.493	4.183	4.183	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.014	-0.012	73.356	0.075	0.075	0.000	0.000	0.000	0.000
85	A	103	ALA	0	0.027	0.002	73.912	0.069	0.069	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.031	0.025	71.746	0.071	0.071	0.000	0.000	0.000	0.000
87	A	105	ASN	0	0.031	0.012	70.629	0.045	0.045	0.000	0.000	0.000	0.000
88	A	106	ARG	1	0.882	0.955	68.921	-4.606	-4.606	0.000	0.000	0.000	0.000
89	A	107	ILE	0	-0.025	-0.019	68.434	0.060	0.060	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.972	1.018	67.561	-4.731	-4.731	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.894	-0.950	63.084	4.991	4.991	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.901	0.943	62.893	-5.073	-5.073	0.000	0.000	0.000	0.000
93	A	111	TYR	0	0.025	0.016	65.297	0.003	0.003	0.000	0.000	0.000	0.000
94	A	112	MET	0	-0.036	-0.042	64.775	0.005	0.005	0.000	0.000	0.000	0.000
95	A	113	ALA	0	-0.015	0.005	61.786	0.050	0.050	0.000	0.000	0.000	0.000
96	A	114	VAL	0	0.020	0.010	63.032	0.047	0.047	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.015	0.006	65.400	0.002	0.002	0.000	0.000	0.000	0.000
98	A	116	HIS	0	-0.001	0.007	60.724	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	117	ALA	0	0.057	0.036	60.917	0.047	0.047	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.028	-0.019	61.952	0.021	0.021	0.000	0.000	0.000	0.000
101	A	119	ASN	0	-0.017	-0.023	63.318	-0.042	-0.042	0.000	0.000	0.000	0.000
102	A	120	ASP	-1	-0.961	-0.965	58.527	5.648	5.648	0.000	0.000	0.000	0.000
103	A	121	MET	0	-0.053	-0.037	58.875	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	122	VAL	0	0.010	-0.002	61.588	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	123	PRO	0	0.049	0.024	61.839	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	124	CYS	0	-0.101	-0.039	59.061	0.052	0.052	0.000	0.000	0.000	0.000
107	A	125	TYR	0	-0.062	-0.038	60.989	0.041	0.041	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.012	0.017	64.420	-0.104	-0.104	0.000	0.000	0.000	0.000
109	A	127	PRO	0	0.101	0.024	64.876	0.076	0.076	0.000	0.000	0.000	0.000
110	A	128	PRO	0	-0.126	-0.045	63.130	0.046	0.046	0.000	0.000	0.000	0.000
111	A	129	TYR	0	-0.027	0.005	56.304	0.077	0.077	0.000	0.000	0.000	0.000
112	A	130	SER	0	0.005	0.002	61.542	0.066	0.066	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.030	0.020	63.626	-0.089	-0.089	0.000	0.000	0.000	0.000
114	A	132	CYS	0	-0.066	-0.031	65.094	-0.079	-0.079	0.000	0.000	0.000	0.000
115	A	133	PHE	0	0.129	0.068	66.844	0.013	0.013	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.843	-0.933	69.090	4.706	4.706	0.000	0.000	0.000	0.000
117	A	135	LYS	1	0.842	0.920	64.911	-4.815	-4.815	0.000	0.000	0.000	0.000
118	A	136	ASN	0	0.051	0.015	66.157	0.063	0.063	0.000	0.000	0.000	0.000
119	A	137	ILE	0	0.011	0.026	68.208	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.003	-0.005	68.449	-0.026	-0.026	0.000	0.000	0.000	0.000
121	A	139	PHE	0	0.000	0.006	63.861	0.005	0.005	0.000	0.000	0.000	0.000
122	A	140	LEU	0	0.022	0.006	68.089	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	141	ASP	-1	-0.804	-0.876	70.638	4.393	4.393	0.000	0.000	0.000	0.000
124	A	142	ALA	0	-0.019	-0.014	68.794	-0.028	-0.028	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.020	-0.017	68.457	0.014	0.014	0.000	0.000	0.000	0.000
126	A	144	THR	0	0.010	-0.019	70.023	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	145	ASN	0	-0.002	-0.005	73.120	-0.083	-0.083	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.067	-0.020	68.194	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	147	VAL	0	0.000	-0.013	71.231	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	148	HIS	0	-0.001	0.005	73.230	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	149	GLU	-1	-0.931	-0.963	73.122	4.322	4.322	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.059	-0.010	70.580	0.018	0.018	0.000	0.000	0.000	0.000
133	A	151	PRO	0	-0.017	0.005	73.078	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.841	-0.904	76.041	4.003	4.003	0.000	0.000	0.000	0.000
135	A	153	PHE	0	-0.046	-0.052	74.622	0.015	0.015	0.000	0.000	0.000	0.000
136	A	154	HIS	0	-0.045	-0.030	79.992	-0.034	-0.034	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.020	-0.015	79.575	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	156	PRO	0	0.079	0.035	80.802	0.035	0.035	0.000	0.000	0.000	0.000
139	A	157	ASN	0	-0.003	-0.017	77.680	0.046	0.046	0.000	0.000	0.000	0.000
140	A	158	HIS	1	0.762	0.877	75.583	-4.231	-4.231	0.000	0.000	0.000	0.000
141	A	159	ASN	0	0.059	0.023	76.057	0.073	0.073	0.000	0.000	0.000	0.000
142	A	160	VAL	0	0.029	0.022	74.796	0.001	0.001	0.000	0.000	0.000	0.000
143	A	161	TYR	0	0.007	0.019	71.180	0.023	0.023	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.892	0.951	73.376	-4.210	-4.210	0.000	0.000	0.000	0.000
145	A	163	SER	0	-0.027	-0.011	75.173	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	164	GLN	0	-0.078	-0.055	71.456	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	165	ALA	0	-0.016	-0.001	72.230	0.020	0.020	0.000	0.000	0.000	0.000
148	A	166	TYR	0	0.002	-0.032	73.209	0.002	0.002	0.000	0.000	0.000	0.000
149	A	167	TYR	0	0.001	0.036	74.961	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	168	GLU	-1	-0.806	-0.910	70.492	4.564	4.564	0.000	0.000	0.000	0.000
151	A	169	LEU	0	0.000	-0.004	69.988	0.024	0.024	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.021	-0.010	73.034	-0.027	-0.027	0.000	0.000	0.000	0.000
153	A	171	GLY	0	0.050	0.021	74.043	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	172	ALA	0	-0.053	-0.036	70.010	0.023	0.023	0.000	0.000	0.000	0.000
155	A	173	TRP	0	0.049	-0.009	71.701	0.035	0.035	0.000	0.000	0.000	0.000
156	A	174	LEU	0	0.009	0.026	74.130	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	175	VAL	0	-0.047	-0.019	69.601	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	176	VAL	0	-0.007	-0.006	69.519	0.017	0.017	0.000	0.000	0.000	0.000
159	A	177	LEU	0	-0.015	-0.017	71.928	0.002	0.002	0.000	0.000	0.000	0.000
160	A	178	ARG	1	1.018	1.016	71.375	-4.518	-4.518	0.000	0.000	0.000	0.000
161	A	179	GLN	0	-0.118	-0.064	69.140	0.022	0.022	0.000	0.000	0.000	0.000
162	A	180	LEU	0	-0.097	-0.055	72.549	0.045	0.045	0.000	0.000	0.000	0.000
163	A	181	GLU	-1	-0.879	-0.929	75.134	4.118	4.118	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.978	-0.977	74.996	4.303	4.303	0.000	0.000	0.000	0.000
165	A	183	ARG	1	0.912	0.978	71.597	-4.474	-4.474	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.017	-0.008	74.200	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	185	VAL	0	-0.074	-0.041	76.533	0.034	0.034	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.101	0.049	78.375	0.030	0.030	0.000	0.000	0.000	0.000
169	A	187	PRO	0	-0.057	-0.029	74.998	-0.030	-0.030	0.000	0.000	0.000	0.000
170	A	188	LEU	0	0.029	0.016	77.977	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	189	LEU	0	0.008	0.010	77.725	0.040	0.040	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.050	0.046	76.398	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.053	-0.044	79.508	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.952	-0.986	82.899	3.849	3.849	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.910	-0.953	77.355	4.272	4.272	0.000	0.000	0.000	0.000
176	A	194	LEU	0	0.011	-0.020	77.669	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.812	-0.868	80.770	3.771	3.771	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.821	-0.925	82.588	3.912	3.912	0.000	0.000	0.000	0.000
179	A	197	HIS	0	0.015	0.024	76.617	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	198	ASN	0	0.020	-0.016	80.873	0.036	0.036	0.000	0.000	0.000	0.000
181	A	199	LYS	1	0.806	0.924	83.048	-3.940	-3.940	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.021	-0.021	80.919	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	201	SER	0	-0.059	-0.019	79.929	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	202	GLN	0	-0.078	-0.073	81.844	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	203	ASN	0	-0.018	-0.005	84.792	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	204	ARG	1	0.879	0.957	80.266	-4.030	-4.030	0.000	0.000	0.000	0.000
187	A	205	MET	0	0.022	0.004	76.173	0.049	0.049	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.845	-0.893	81.047	3.763	3.763	0.000	0.000	0.000	0.000
189	A	207	GLU	-1	-0.959	-0.970	80.739	4.077	4.077	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.015	-0.006	78.275	0.003	0.003	0.000	0.000	0.000	0.000
191	A	209	LEU	0	-0.011	-0.009	80.085	0.008	0.008	0.000	0.000	0.000	0.000
192	A	210	ASN	0	-0.063	-0.061	82.711	-0.036	-0.036	0.000	0.000	0.000	0.000
193	A	211	TYR	0	-0.038	-0.043	77.986	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	212	LEU	0	-0.017	0.020	79.412	0.006	0.006	0.000	0.000	0.000	0.000
195	A	213	LYS	1	0.864	0.904	82.336	-3.772	-3.772	0.000	0.000	0.000	0.000
196	A	214	GLN	0	-0.080	-0.009	84.461	-0.053	-0.053	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.029	-0.008	78.474	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	216	GLN	0	-0.075	-0.044	83.032	-0.060	-0.060	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:19:ASP)