FMO DATABASE

FMODB ID: 531NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2022071.440021
FMO2-HF: Nuclear repulsion	1941240.687373
FMO2-HF: Total energy	-80830.752647
FMO2-MP2: Total energy	-81065.907556

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.
-120.848	-135.109	33.844	-10.76	-8.822	0.041

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 : -0.913 / q_NPA : -0.936

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	0.024	0.028	3.498	-11.216	-8.665	-0.006	-1.185	-1.359	-0.002
4	A	22	LYS	1	0.943	0.965	4.683	-18.138	-18.098	-0.001	-0.017	-0.022	0.000
5	A	23	ARG	1	0.918	0.925	1.801	-99.381	-116.233	33.851	-9.558	-7.441	0.043
6	A	24	ALA	0	0.026	0.018	7.501	0.287	0.287	0.000	0.000	0.000	0.000
7	A	25	ARG	1	0.960	0.989	10.713	-15.748	-15.748	0.000	0.000	0.000	0.000
8	A	26	GLN	0	0.021	0.005	12.515	-0.446	-0.446	0.000	0.000	0.000	0.000
9	A	27	LEU	0	-0.010	-0.018	13.920	-0.919	-0.919	0.000	0.000	0.000	0.000
10	A	28	PRO	0	-0.045	-0.014	17.504	0.389	0.389	0.000	0.000	0.000	0.000
11	A	29	VAL	0	0.055	0.021	17.763	-0.227	-0.227	0.000	0.000	0.000	0.000
12	A	30	GLY	0	-0.027	-0.006	20.729	-0.205	-0.205	0.000	0.000	0.000	0.000
13	A	31	GLU	-1	-0.928	-0.967	22.716	13.899	13.899	0.000	0.000	0.000	0.000
14	A	32	GLN	0	-0.024	-0.007	25.734	-0.286	-0.286	0.000	0.000	0.000	0.000
15	A	33	LEU	0	-0.013	-0.008	28.169	0.262	0.262	0.000	0.000	0.000	0.000
16	A	34	PRO	0	0.059	0.021	26.968	-0.197	-0.197	0.000	0.000	0.000	0.000
17	A	35	LEU	0	0.095	0.029	28.915	-0.339	-0.339	0.000	0.000	0.000	0.000
18	A	36	SER	0	0.003	0.000	30.549	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	37	ARG	1	0.885	0.962	31.235	-10.037	-10.037	0.000	0.000	0.000	0.000
20	A	38	LEU	0	0.047	0.014	33.175	-0.291	-0.291	0.000	0.000	0.000	0.000
21	A	39	LEU	0	0.024	0.007	35.399	-0.263	-0.263	0.000	0.000	0.000	0.000
22	A	40	GLN	0	-0.049	-0.015	35.579	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	41	TYR	0	-0.079	-0.036	36.227	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	42	SER	0	0.016	0.000	40.602	-0.078	-0.078	0.000	0.000	0.000	0.000
25	A	43	ASP	-1	-0.845	-0.913	42.638	6.949	6.949	0.000	0.000	0.000	0.000
26	A	44	LYS	1	1.003	0.969	45.128	-6.633	-6.633	0.000	0.000	0.000	0.000
27	A	45	GLN	0	-0.021	0.017	46.442	0.120	0.120	0.000	0.000	0.000	0.000
28	A	46	GLN	0	0.094	0.031	44.584	0.090	0.090	0.000	0.000	0.000	0.000
29	A	47	LEU	0	-0.002	0.012	40.635	0.052	0.052	0.000	0.000	0.000	0.000
30	A	48	PHE	0	0.015	0.004	43.559	0.061	0.061	0.000	0.000	0.000	0.000
31	A	49	THR	0	0.012	-0.005	46.509	-0.049	-0.049	0.000	0.000	0.000	0.000
32	A	50	ILE	0	-0.031	-0.009	40.248	0.017	0.017	0.000	0.000	0.000	0.000
33	A	51	LEU	0	0.001	0.002	41.762	0.101	0.101	0.000	0.000	0.000	0.000
34	A	52	LEU	0	0.011	-0.011	43.133	0.037	0.037	0.000	0.000	0.000	0.000
35	A	53	GLN	0	0.006	0.012	44.368	0.103	0.103	0.000	0.000	0.000	0.000
36	A	54	CYS	0	-0.095	-0.042	40.406	0.136	0.136	0.000	0.000	0.000	0.000
37	A	55	VAL	0	-0.015	-0.007	42.300	0.075	0.075	0.000	0.000	0.000	0.000
38	A	56	GLU	-1	-0.946	-0.968	44.373	6.562	6.562	0.000	0.000	0.000	0.000
39	A	57	LYS	1	0.888	0.961	38.695	-8.221	-8.221	0.000	0.000	0.000	0.000
40	A	58	HIS	0	-0.042	-0.025	38.576	0.175	0.175	0.000	0.000	0.000	0.000
41	A	59	PRO	0	0.118	0.058	41.983	0.087	0.087	0.000	0.000	0.000	0.000
42	A	60	ASP	-1	-1.000	-0.999	39.203	8.060	8.060	0.000	0.000	0.000	0.000
43	A	61	LEU	0	0.059	0.012	37.695	0.068	0.068	0.000	0.000	0.000	0.000
44	A	62	ALA	0	-0.014	-0.008	41.393	0.002	0.002	0.000	0.000	0.000	0.000
45	A	63	ARG	1	0.866	0.943	40.942	-7.851	-7.851	0.000	0.000	0.000	0.000
46	A	64	ASP	-1	-0.880	-0.953	38.983	8.239	8.239	0.000	0.000	0.000	0.000
47	A	65	ILE	0	-0.013	-0.014	41.193	0.002	0.002	0.000	0.000	0.000	0.000
48	A	66	ARG	1	0.972	0.985	42.859	-6.645	-6.645	0.000	0.000	0.000	0.000
49	A	67	GLY	0	-0.021	-0.006	45.165	-0.057	-0.057	0.000	0.000	0.000	0.000
50	A	68	ILE	0	-0.016	0.006	40.013	0.037	0.037	0.000	0.000	0.000	0.000
51	A	69	LEU	0	-0.057	-0.021	43.452	0.048	0.048	0.000	0.000	0.000	0.000
52	A	70	PRO	0	-0.065	-0.019	45.916	-0.102	-0.102	0.000	0.000	0.000	0.000
53	A	71	ALA	0	0.025	0.006	48.694	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	72	PRO	0	-0.024	-0.004	52.076	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	73	SER	0	0.054	0.022	54.970	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	74	MET	0	0.058	0.023	57.834	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	75	ASP	-1	-0.885	-0.944	61.293	5.176	5.176	0.000	0.000	0.000	0.000
58	A	76	THR	0	0.002	0.013	56.114	0.009	0.009	0.000	0.000	0.000	0.000
59	A	77	CYS	0	-0.025	0.000	58.619	0.008	0.008	0.000	0.000	0.000	0.000
60	A	78	VAL	0	0.036	0.014	60.460	-0.046	-0.046	0.000	0.000	0.000	0.000
61	A	79	GLU	-1	-0.883	-0.970	61.302	5.166	5.166	0.000	0.000	0.000	0.000
62	A	80	THR	0	-0.117	-0.077	58.705	0.020	0.020	0.000	0.000	0.000	0.000
63	A	81	LEU	0	0.015	0.011	61.256	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	82	ARG	1	0.937	0.990	64.483	-4.860	-4.860	0.000	0.000	0.000	0.000
65	A	83	LYS	1	0.986	0.986	59.861	-5.465	-5.465	0.000	0.000	0.000	0.000
66	A	84	LEU	0	0.006	0.010	60.895	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	85	LEU	0	0.040	0.008	64.235	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	86	ILE	0	-0.045	-0.016	66.862	-0.065	-0.065	0.000	0.000	0.000	0.000
69	A	87	ASN	0	-0.069	-0.014	62.820	0.000	0.000	0.000	0.000	0.000	0.000
70	A	88	LEU	0	-0.025	-0.007	65.950	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	89	ASN	0	-0.009	-0.013	68.059	-0.075	-0.075	0.000	0.000	0.000	0.000
72	A	90	ASP	-1	-0.896	-0.935	68.050	4.698	4.698	0.000	0.000	0.000	0.000
73	A	91	SER	0	-0.128	-0.077	67.044	0.032	0.032	0.000	0.000	0.000	0.000
74	A	92	PHE	0	-0.016	-0.013	68.964	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	93	PRO	0	-0.092	-0.044	72.655	0.006	0.006	0.000	0.000	0.000	0.000
76	A	94	TYR	0	0.016	-0.010	73.794	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	95	GLY	0	0.053	0.045	75.686	0.003	0.003	0.000	0.000	0.000	0.000
78	A	96	GLY	0	-0.044	-0.011	78.294	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	97	ASP	-1	-0.813	-0.914	79.978	3.948	3.948	0.000	0.000	0.000	0.000
80	A	98	LYS	1	0.956	0.973	77.614	-4.104	-4.104	0.000	0.000	0.000	0.000
81	A	99	ARG	1	0.921	0.967	78.208	-3.953	-3.953	0.000	0.000	0.000	0.000
82	A	100	GLY	0	0.048	0.033	79.952	-0.028	-0.028	0.000	0.000	0.000	0.000
83	A	101	ASP	-1	-0.831	-0.943	77.549	4.177	4.177	0.000	0.000	0.000	0.000
84	A	102	TYR	0	-0.022	-0.015	73.714	0.079	0.079	0.000	0.000	0.000	0.000
85	A	103	ALA	0	0.022	0.000	73.973	0.069	0.069	0.000	0.000	0.000	0.000
86	A	104	PHE	0	0.031	0.022	71.981	0.069	0.069	0.000	0.000	0.000	0.000
87	A	105	ASN	0	0.022	0.008	70.641	0.037	0.037	0.000	0.000	0.000	0.000
88	A	106	ARG	1	0.893	0.957	68.957	-4.596	-4.596	0.000	0.000	0.000	0.000
89	A	107	ILE	0	0.005	-0.002	68.485	0.057	0.057	0.000	0.000	0.000	0.000
90	A	108	ARG	1	0.972	1.019	67.182	-4.746	-4.746	0.000	0.000	0.000	0.000
91	A	109	GLU	-1	-0.895	-0.957	63.173	4.978	4.978	0.000	0.000	0.000	0.000
92	A	110	LYS	1	0.963	0.982	62.938	-5.089	-5.089	0.000	0.000	0.000	0.000
93	A	111	TYR	0	0.038	0.014	65.339	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	112	MET	0	-0.047	-0.050	64.671	0.015	0.015	0.000	0.000	0.000	0.000
95	A	113	ALA	0	-0.018	0.004	61.838	0.044	0.044	0.000	0.000	0.000	0.000
96	A	114	VAL	0	0.020	0.007	63.068	0.048	0.048	0.000	0.000	0.000	0.000
97	A	115	LEU	0	0.017	0.008	65.383	0.005	0.005	0.000	0.000	0.000	0.000
98	A	116	HIS	0	0.008	0.013	60.752	0.009	0.009	0.000	0.000	0.000	0.000
99	A	117	ALA	0	0.051	0.035	60.812	0.048	0.048	0.000	0.000	0.000	0.000
100	A	118	LEU	0	-0.031	-0.022	61.865	0.018	0.018	0.000	0.000	0.000	0.000
101	A	119	ASN	0	0.003	-0.013	62.865	-0.030	-0.030	0.000	0.000	0.000	0.000
102	A	120	ASP	-1	-0.970	-0.968	58.363	5.656	5.656	0.000	0.000	0.000	0.000
103	A	121	MET	0	-0.053	-0.043	58.575	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	122	VAL	0	0.022	0.003	61.212	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	123	PRO	0	0.021	0.020	61.156	-0.034	-0.034	0.000	0.000	0.000	0.000
106	A	124	CYS	0	-0.093	-0.046	58.519	0.053	0.053	0.000	0.000	0.000	0.000
107	A	125	TYR	0	-0.101	-0.050	60.792	0.041	0.041	0.000	0.000	0.000	0.000
108	A	126	LEU	0	0.049	0.028	63.971	-0.105	-0.105	0.000	0.000	0.000	0.000
109	A	127	PRO	0	0.080	0.023	64.421	0.075	0.075	0.000	0.000	0.000	0.000
110	A	128	PRO	0	-0.097	-0.021	62.451	0.079	0.079	0.000	0.000	0.000	0.000
111	A	129	TYR	0	-0.037	-0.002	55.565	0.057	0.057	0.000	0.000	0.000	0.000
112	A	130	SER	0	0.011	-0.008	61.077	0.071	0.071	0.000	0.000	0.000	0.000
113	A	131	THR	0	0.011	0.007	63.195	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	132	CYS	0	-0.059	-0.025	64.771	-0.081	-0.081	0.000	0.000	0.000	0.000
115	A	133	PHE	0	0.123	0.060	66.451	0.013	0.013	0.000	0.000	0.000	0.000
116	A	134	GLU	-1	-0.884	-0.962	68.559	4.724	4.724	0.000	0.000	0.000	0.000
117	A	135	LYS	1	0.872	0.940	64.416	-4.867	-4.867	0.000	0.000	0.000	0.000
118	A	136	ASN	0	0.063	0.020	65.688	0.067	0.067	0.000	0.000	0.000	0.000
119	A	137	ILE	0	0.027	0.031	67.823	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	138	THR	0	-0.007	-0.007	68.036	-0.035	-0.035	0.000	0.000	0.000	0.000
121	A	139	PHE	0	-0.011	0.004	63.512	0.004	0.004	0.000	0.000	0.000	0.000
122	A	140	LEU	0	0.014	-0.004	67.734	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	141	ASP	-1	-0.865	-0.911	70.258	4.397	4.397	0.000	0.000	0.000	0.000
124	A	142	ALA	0	0.018	-0.004	68.441	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	143	ALA	0	-0.022	-0.018	68.081	0.014	0.014	0.000	0.000	0.000	0.000
126	A	144	THR	0	0.012	-0.021	69.685	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	145	ASN	0	0.040	0.012	72.683	-0.078	-0.078	0.000	0.000	0.000	0.000
128	A	146	VAL	0	-0.082	-0.028	68.169	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	147	VAL	0	0.005	-0.018	71.157	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	148	HIS	0	0.027	0.095	73.117	-0.048	-0.048	0.000	0.000	0.000	0.000
131	A	149	GLU	-1	-0.952	-0.968	73.150	4.341	4.341	0.000	0.000	0.000	0.000
132	A	150	LEU	0	-0.058	-0.002	71.085	0.016	0.016	0.000	0.000	0.000	0.000
133	A	151	PRO	0	-0.010	0.012	73.099	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	152	GLU	-1	-0.893	-0.940	76.077	4.021	4.021	0.000	0.000	0.000	0.000
135	A	153	PHE	0	-0.046	-0.058	74.927	0.018	0.018	0.000	0.000	0.000	0.000
136	A	154	HIS	0	-0.032	-0.014	80.042	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	155	ASN	0	-0.019	0.001	79.609	-0.037	-0.037	0.000	0.000	0.000	0.000
138	A	156	PRO	0	0.073	0.020	80.863	0.038	0.038	0.000	0.000	0.000	0.000
139	A	157	ASN	0	0.050	0.009	77.626	0.038	0.038	0.000	0.000	0.000	0.000
140	A	158	HIS	1	0.748	0.887	75.639	-4.223	-4.223	0.000	0.000	0.000	0.000
141	A	159	ASN	0	0.061	0.045	76.113	0.064	0.064	0.000	0.000	0.000	0.000
142	A	160	VAL	0	0.030	0.025	74.782	0.002	0.002	0.000	0.000	0.000	0.000
143	A	161	TYR	0	-0.002	0.009	71.574	0.021	0.021	0.000	0.000	0.000	0.000
144	A	162	LYS	1	0.889	0.941	73.406	-4.225	-4.225	0.000	0.000	0.000	0.000
145	A	163	SER	0	-0.075	-0.032	75.218	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	164	GLN	0	-0.001	-0.022	71.330	0.031	0.031	0.000	0.000	0.000	0.000
147	A	165	ALA	0	-0.008	0.008	72.133	0.020	0.020	0.000	0.000	0.000	0.000
148	A	166	TYR	0	-0.018	-0.114	73.085	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	167	TYR	0	-0.020	0.029	74.633	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	168	GLU	-1	-0.851	-0.940	70.271	4.593	4.593	0.000	0.000	0.000	0.000
151	A	169	LEU	0	0.007	0.001	69.877	0.023	0.023	0.000	0.000	0.000	0.000
152	A	170	THR	0	-0.021	-0.010	72.642	-0.029	-0.029	0.000	0.000	0.000	0.000
153	A	171	GLY	0	0.050	0.021	73.581	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	172	ALA	0	-0.041	-0.031	69.629	0.024	0.024	0.000	0.000	0.000	0.000
155	A	173	TRP	0	0.045	-0.005	71.246	0.038	0.038	0.000	0.000	0.000	0.000
156	A	174	LEU	0	0.030	0.026	73.694	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	175	VAL	0	-0.056	-0.020	69.526	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	176	VAL	0	0.002	-0.003	69.252	0.019	0.019	0.000	0.000	0.000	0.000
159	A	177	LEU	0	-0.023	-0.022	71.484	0.002	0.002	0.000	0.000	0.000	0.000
160	A	178	ARG	1	1.005	1.014	70.612	-4.563	-4.563	0.000	0.000	0.000	0.000
161	A	179	GLN	0	-0.095	-0.038	68.050	0.006	0.006	0.000	0.000	0.000	0.000
162	A	180	LEU	0	-0.099	-0.057	72.083	0.044	0.044	0.000	0.000	0.000	0.000
163	A	181	GLU	-1	-0.873	-0.940	74.691	4.162	4.162	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.993	-0.992	74.489	4.306	4.306	0.000	0.000	0.000	0.000
165	A	183	ARG	1	0.926	0.991	70.457	-4.513	-4.513	0.000	0.000	0.000	0.000
166	A	184	PRO	0	0.004	-0.013	73.752	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	185	VAL	0	-0.057	-0.027	76.118	0.030	0.030	0.000	0.000	0.000	0.000
168	A	186	VAL	0	0.085	0.037	77.958	0.031	0.031	0.000	0.000	0.000	0.000
169	A	187	PRO	0	-0.054	-0.026	74.617	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	188	LEU	0	0.026	0.012	77.603	-0.042	-0.042	0.000	0.000	0.000	0.000
171	A	189	LEU	0	0.003	0.004	77.196	0.040	0.040	0.000	0.000	0.000	0.000
172	A	190	PRO	0	0.055	0.046	75.974	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	191	LEU	0	-0.055	-0.049	79.147	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	192	GLU	-1	-0.957	-0.993	82.531	3.887	3.887	0.000	0.000	0.000	0.000
175	A	193	GLU	-1	-0.883	-0.929	77.527	4.258	4.258	0.000	0.000	0.000	0.000
176	A	194	LEU	0	-0.012	-0.032	77.387	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.848	-0.919	80.391	3.808	3.808	0.000	0.000	0.000	0.000
178	A	196	GLU	-1	-0.892	-0.960	82.113	3.923	3.923	0.000	0.000	0.000	0.000
179	A	197	HIS	0	0.009	0.043	75.869	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	198	ASN	0	0.018	-0.002	80.505	0.021	0.021	0.000	0.000	0.000	0.000
181	A	199	LYS	1	0.886	0.982	82.663	-3.932	-3.932	0.000	0.000	0.000	0.000
182	A	200	THR	0	-0.068	-0.069	80.809	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	201	SER	0	-0.024	0.002	79.872	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	202	GLN	0	-0.073	-0.063	81.641	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	203	ASN	0	0.040	0.008	84.536	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	204	ARG	1	0.870	0.954	80.142	-4.019	-4.019	0.000	0.000	0.000	0.000
187	A	205	MET	0	0.013	0.002	75.796	0.046	0.046	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.889	-0.915	80.666	3.797	3.797	0.000	0.000	0.000	0.000
189	A	207	GLU	-1	-0.943	-0.958	80.566	4.077	4.077	0.000	0.000	0.000	0.000
190	A	208	ALA	0	0.001	-0.012	77.827	0.003	0.003	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.004	-0.003	79.637	0.012	0.012	0.000	0.000	0.000	0.000
192	A	210	ASN	0	-0.076	-0.065	82.285	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	211	TYR	0	-0.047	-0.034	78.053	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	212	LEU	0	-0.011	0.027	79.213	0.007	0.007	0.000	0.000	0.000	0.000
195	A	213	LYS	1	0.931	0.949	81.911	-3.760	-3.760	0.000	0.000	0.000	0.000
196	A	214	GLN	0	-0.101	-0.026	83.859	-0.055	-0.055	0.000	0.000	0.000	0.000
197	A	215	LEU	0	-0.016	-0.008	77.991	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	216	GLN	0	-0.058	-0.009	82.600	-0.044	-0.044	0.000	0.000	0.000	0.000

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