FMO DATABASE

FMODB ID: 39QYL

Calculation Name: 3UV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UV1

Chain ID: A

ChEMBL ID:

UniProt ID: Q26456

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1942465.519687
FMO2-HF: Nuclear repulsion	1868304.213044
FMO2-HF: Total energy	-74161.306643
FMO2-MP2: Total energy	-74377.857294

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:6:ASP)

Summations of interaction energy for fragment #1(A:6: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.
94.272	86.892	34.122	-15.531	-11.211	0.13

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.829 / q_NPA : -0.915

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	8	ILE	0	0.077	0.047	2.699	-20.029	-13.595	0.861	-3.462	-3.833	0.030
4	A	9	THR	0	-0.028	-0.041	1.585	-44.667	-59.290	33.191	-11.919	-6.649	0.095
5	A	10	GLU	-1	-0.903	-0.932	3.543	22.278	22.982	0.071	-0.147	-0.628	0.005
6	A	11	GLU	-1	-0.909	-0.972	5.916	34.771	34.771	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.013	-0.006	5.884	-6.182	-6.182	0.000	0.000	0.000	0.000
8	A	13	ASN	0	-0.047	-0.056	7.006	-4.851	-4.851	0.000	0.000	0.000	0.000
9	A	14	LYS	1	0.823	0.899	9.502	-23.817	-23.817	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.022	0.013	11.282	-2.285	-2.285	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.028	-0.017	12.024	-2.065	-2.065	0.000	0.000	0.000	0.000
12	A	17	ASP	-1	-0.801	-0.876	12.653	21.220	21.220	0.000	0.000	0.000	0.000
13	A	18	ASP	-1	-0.815	-0.883	15.499	18.080	18.080	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.001	0.003	16.968	-1.235	-1.235	0.000	0.000	0.000	0.000
15	A	20	ILE	0	-0.033	-0.015	16.761	-0.936	-0.936	0.000	0.000	0.000	0.000
16	A	21	ALA	0	0.047	0.039	19.748	-0.894	-0.894	0.000	0.000	0.000	0.000
17	A	22	ALA	0	-0.023	-0.013	21.469	-0.847	-0.847	0.000	0.000	0.000	0.000
18	A	23	ILE	0	-0.040	-0.029	21.343	-0.831	-0.831	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.846	-0.936	22.775	13.067	13.067	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.117	-0.059	25.392	-0.770	-0.770	0.000	0.000	0.000	0.000
21	A	26	SER	0	-0.089	-0.039	27.890	-0.367	-0.367	0.000	0.000	0.000	0.000
22	A	27	GLU	-1	-0.806	-0.906	29.561	9.267	9.267	0.000	0.000	0.000	0.000
23	A	28	THR	0	-0.112	-0.057	32.193	0.076	0.076	0.000	0.000	0.000	0.000
24	A	29	ILE	0	-0.011	-0.008	26.939	0.033	0.033	0.000	0.000	0.000	0.000
25	A	30	ASP	-1	-0.827	-0.894	29.917	10.258	10.258	0.000	0.000	0.000	0.000
26	A	31	PRO	0	0.044	0.017	31.926	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.029	-0.005	28.946	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	33	LYS	1	0.807	0.904	33.957	-7.910	-7.910	0.000	0.000	0.000	0.000
29	A	34	VAL	0	0.022	0.006	35.045	0.194	0.194	0.000	0.000	0.000	0.000
30	A	35	PRO	0	-0.023	-0.018	37.573	-0.271	-0.271	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.820	-0.919	40.587	7.161	7.161	0.000	0.000	0.000	0.000
32	A	37	HIS	0	0.050	0.027	41.756	0.115	0.115	0.000	0.000	0.000	0.000
33	A	38	ALA	0	-0.023	-0.005	43.897	-0.090	-0.090	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.900	-0.954	45.004	7.162	7.162	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.876	0.944	47.077	-6.112	-6.112	0.000	0.000	0.000	0.000
36	A	41	PHE	0	0.026	0.014	47.741	0.060	0.060	0.000	0.000	0.000	0.000
37	A	42	GLU	-1	-0.790	-0.910	49.132	5.792	5.792	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.775	0.880	42.804	-7.057	-7.057	0.000	0.000	0.000	0.000
39	A	44	HIS	0	-0.011	-0.006	50.133	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.019	-0.001	50.184	0.113	0.113	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.038	0.003	51.944	0.042	0.042	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.068	-0.009	55.097	-0.063	-0.063	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.012	-0.012	56.397	-0.060	-0.060	0.000	0.000	0.000	0.000
44	A	49	ASP	-1	-0.841	-0.928	55.047	5.841	5.841	0.000	0.000	0.000	0.000
45	A	50	PHE	0	-0.017	-0.015	52.455	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.813	0.904	52.775	-5.650	-5.650	0.000	0.000	0.000	0.000
47	A	52	GLY	0	-0.006	-0.018	53.135	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	53	GLU	-1	-0.924	-0.951	51.075	6.142	6.142	0.000	0.000	0.000	0.000
49	A	54	LEU	0	-0.019	-0.008	45.315	-0.069	-0.069	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.014	0.005	47.683	0.051	0.051	0.000	0.000	0.000	0.000
51	A	56	MET	0	-0.021	0.002	40.157	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.906	0.941	45.030	-6.640	-6.640	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.089	-0.060	43.652	0.050	0.050	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.013	0.001	38.259	0.016	0.016	0.000	0.000	0.000	0.000
55	A	60	GLU	-1	-0.829	-0.899	37.636	8.238	8.238	0.000	0.000	0.000	0.000
56	A	61	ALA	0	0.000	-0.010	32.746	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.834	0.889	32.894	-8.455	-8.455	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.135	0.062	29.875	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	64	LEU	0	-0.065	-0.034	26.029	0.417	0.417	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.822	0.907	25.587	-9.872	-9.872	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.013	0.011	24.435	0.063	0.063	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.044	-0.006	21.253	0.415	0.415	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.903	0.944	16.134	-16.126	-16.126	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.793	0.871	9.960	-25.397	-25.397	0.000	0.000	0.000	0.000
65	A	70	GLN	0	-0.042	-0.035	15.408	-0.164	-0.164	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.014	-0.009	12.016	-0.532	-0.532	0.000	0.000	0.000	0.000
67	A	72	ASP	-1	-0.915	-0.940	6.495	34.122	34.122	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.004	0.007	7.009	-2.363	-2.363	0.000	0.000	0.000	0.000
69	A	74	ASN	0	-0.060	-0.031	7.182	5.257	5.257	0.000	0.000	0.000	0.000
70	A	75	VAL	0	0.034	0.010	4.707	-3.745	-3.640	-0.001	-0.003	-0.101	0.000
71	A	76	LYS	1	0.816	0.902	6.726	-20.762	-20.762	0.000	0.000	0.000	0.000
72	A	77	GLY	0	0.018	0.017	8.350	-1.054	-1.054	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.875	-0.941	10.153	19.655	19.655	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.959	-0.992	13.911	15.687	15.687	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.015	-0.003	14.303	-0.886	-0.886	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.013	0.015	13.614	0.383	0.383	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.019	0.012	7.255	1.367	1.367	0.000	0.000	0.000	0.000
78	A	83	LYS	1	0.820	0.900	10.009	-21.530	-21.530	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.026	0.011	8.784	2.916	2.916	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.066	-0.037	10.183	-3.343	-3.343	0.000	0.000	0.000	0.000
81	A	86	LEU	0	0.037	0.014	10.609	1.963	1.963	0.000	0.000	0.000	0.000
82	A	87	LEU	0	0.027	0.005	13.408	-1.652	-1.652	0.000	0.000	0.000	0.000
83	A	88	ILE	0	-0.022	0.000	15.815	0.836	0.836	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.065	0.039	18.255	-0.712	-0.712	0.000	0.000	0.000	0.000
85	A	90	VAL	0	-0.017	0.000	21.081	0.188	0.188	0.000	0.000	0.000	0.000
86	A	91	HIS	0	-0.023	-0.005	20.242	0.708	0.708	0.000	0.000	0.000	0.000
87	A	92	DAS	-1	-0.922	-0.975	22.796	12.108	12.108	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.881	-0.940	25.824	9.790	9.790	0.000	0.000	0.000	0.000
89	A	94	ILE	0	-0.093	-0.035	27.520	0.273	0.273	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.025	0.018	27.867	0.017	0.017	0.000	0.000	0.000	0.000
91	A	96	SER	0	-0.030	-0.015	30.564	-0.303	-0.303	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.006	0.011	34.343	0.121	0.121	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.834	-0.898	36.808	7.478	7.478	0.000	0.000	0.000	0.000
94	A	99	TYR	0	-0.012	-0.026	40.120	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	100	ASP	-1	-0.859	-0.895	43.157	6.705	6.705	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.006	-0.006	45.914	0.077	0.077	0.000	0.000	0.000	0.000
97	A	102	ALA	0	0.004	0.006	48.075	-0.145	-0.145	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.027	0.006	50.404	0.065	0.065	0.000	0.000	0.000	0.000
99	A	104	LYS	1	0.828	0.896	52.263	-5.525	-5.525	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.023	0.012	52.820	0.079	0.079	0.000	0.000	0.000	0.000
101	A	106	GLY	0	0.032	0.032	56.783	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	107	ASP	-1	-0.857	-0.928	60.156	5.156	5.156	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.002	0.022	57.027	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	109	HIS	0	-0.078	-0.069	56.766	0.051	0.051	0.000	0.000	0.000	0.000
105	A	110	PRO	0	0.015	0.030	54.571	-0.045	-0.045	0.000	0.000	0.000	0.000
106	A	111	THR	0	0.015	-0.006	52.784	0.048	0.048	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.069	-0.052	48.793	-0.054	-0.054	0.000	0.000	0.000	0.000
108	A	113	HIS	1	0.825	0.877	43.550	-7.103	-7.103	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.029	-0.015	42.136	-0.101	-0.101	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.010	0.024	38.652	0.066	0.066	0.000	0.000	0.000	0.000
111	A	116	SER	0	-0.006	-0.023	37.675	-0.167	-0.167	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.832	-0.899	34.243	8.700	8.700	0.000	0.000	0.000	0.000
113	A	118	ILE	0	-0.009	-0.007	29.768	-0.086	-0.086	0.000	0.000	0.000	0.000
114	A	119	GLN	0	-0.026	-0.015	29.847	0.329	0.329	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.928	-0.964	23.683	12.951	12.951	0.000	0.000	0.000	0.000
116	A	121	PHE	0	0.011	0.013	24.780	0.092	0.092	0.000	0.000	0.000	0.000
117	A	122	VAL	0	0.033	-0.002	20.212	0.522	0.522	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.037	-0.007	19.610	-0.565	-0.565	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.012	-0.003	18.018	0.847	0.847	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.014	-0.011	14.882	-0.882	-0.882	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.009	-0.005	14.609	1.510	1.510	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.014	-0.008	12.342	-1.164	-1.164	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.842	-0.916	13.171	19.578	19.578	0.000	0.000	0.000	0.000
124	A	129	ILE	0	0.012	-0.013	9.544	-1.036	-1.036	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.019	0.028	12.377	1.571	1.571	0.000	0.000	0.000	0.000
126	A	131	ASP	-1	-0.913	-0.941	12.316	27.060	27.060	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.959	-0.985	15.077	17.184	17.184	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.024	-0.032	17.641	-0.856	-0.856	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.058	-0.015	17.673	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	135	ILE	0	0.059	0.031	13.025	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.033	-0.005	16.313	-1.360	-1.360	0.000	0.000	0.000	0.000
132	A	137	MET	0	-0.033	-0.017	16.698	1.190	1.190	0.000	0.000	0.000	0.000
133	A	138	THR	0	-0.035	-0.014	17.191	-0.963	-0.963	0.000	0.000	0.000	0.000
134	A	139	SER	0	-0.052	-0.026	18.451	-0.638	-0.638	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.060	0.004	19.318	0.613	0.613	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.883	-0.915	21.497	12.773	12.773	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.069	0.045	22.730	0.480	0.480	0.000	0.000	0.000	0.000
138	A	143	ARG	1	0.885	0.935	21.113	-14.085	-14.085	0.000	0.000	0.000	0.000
139	A	144	GLN	0	-0.054	-0.037	25.320	-0.112	-0.112	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.047	0.019	27.929	0.204	0.204	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.040	0.026	28.052	-0.277	-0.277	0.000	0.000	0.000	0.000
142	A	147	ASN	0	-0.035	-0.039	30.129	-0.463	-0.463	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.001	0.008	32.671	0.204	0.204	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.039	-0.004	35.293	-0.269	-0.269	0.000	0.000	0.000	0.000
145	A	150	ASN	0	0.021	0.036	37.855	0.120	0.120	0.000	0.000	0.000	0.000
146	A	151	HIS	1	0.806	0.874	38.315	-8.134	-8.134	0.000	0.000	0.000	0.000
147	A	152	ILE	0	0.052	0.024	43.077	0.000	0.000	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.047	0.022	46.212	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.030	-0.011	48.656	-0.089	-0.089	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.030	0.003	49.125	-0.138	-0.138	0.000	0.000	0.000	0.000
151	A	156	SER	0	-0.010	-0.002	49.271	0.162	0.162	0.000	0.000	0.000	0.000
152	A	157	ILE	0	0.039	0.002	44.424	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.029	-0.016	48.224	0.016	0.016	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.870	-0.927	51.246	5.787	5.787	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.012	0.002	51.351	0.126	0.126	0.000	0.000	0.000	0.000
156	A	161	ILE	0	-0.009	-0.012	51.677	0.081	0.081	0.000	0.000	0.000	0.000
157	A	162	PHE	0	0.004	0.002	43.718	0.116	0.116	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.005	-0.001	46.251	0.156	0.156	0.000	0.000	0.000	0.000
159	A	164	VAL	0	0.007	0.002	45.941	0.156	0.156	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.019	0.015	46.648	0.117	0.117	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.032	0.031	42.138	0.206	0.206	0.000	0.000	0.000	0.000
162	A	167	ASP	-1	-0.814	-0.885	41.922	7.785	7.785	0.000	0.000	0.000	0.000
163	A	168	VAL	0	-0.054	-0.020	41.927	0.162	0.162	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.020	-0.001	41.516	0.115	0.115	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.013	-0.016	36.748	0.272	0.272	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.001	-0.004	37.281	0.274	0.274	0.000	0.000	0.000	0.000
167	A	172	ILE	0	-0.005	-0.002	38.083	0.165	0.165	0.000	0.000	0.000	0.000
168	A	173	PHE	0	0.005	-0.027	35.047	0.202	0.202	0.000	0.000	0.000	0.000
169	A	174	GLN	0	-0.001	-0.012	32.202	0.491	0.491	0.000	0.000	0.000	0.000
170	A	175	ASP	-1	-0.831	-0.893	33.436	8.925	8.925	0.000	0.000	0.000	0.000
171	A	176	THR	0	0.023	0.004	34.724	0.244	0.244	0.000	0.000	0.000	0.000
172	A	177	VAL	0	0.003	0.013	33.496	0.134	0.134	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.852	0.931	27.714	-10.524	-10.524	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.797	0.914	30.403	-8.640	-8.640	0.000	0.000	0.000	0.000
175	A	180	GLU	-1	-0.845	-0.902	31.920	8.986	8.986	0.000	0.000	0.000	0.000
176	A	181	MET	0	0.040	0.017	29.073	0.058	0.058	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.045	-0.035	26.354	0.492	0.492	0.000	0.000	0.000	0.000
178	A	183	LYS	1	0.779	0.861	27.960	-8.648	-8.648	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.017	0.008	29.338	0.025	0.025	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.020	0.007	24.588	0.256	0.256	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.022	0.021	23.725	0.488	0.488	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.020	-0.015	23.775	0.522	0.522	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.007	0.006	25.243	0.111	0.111	0.000	0.000	0.000	0.000
184	A	189	PHE	0	0.081	0.014	18.476	0.316	0.316	0.000	0.000	0.000	0.000
185	A	190	LYS	1	0.813	0.898	20.260	-13.230	-13.230	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.839	0.901	21.438	-12.093	-12.093	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.811	-0.879	19.945	13.975	13.975	0.000	0.000	0.000	0.000
188	A	193	LEU	0	-0.015	0.013	14.896	0.522	0.522	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.808	-0.857	17.301	15.425	15.425	0.000	0.000	0.000	0.000
190	A	195	LYS	1	0.758	0.849	19.814	-15.733	-15.733	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)