FMO DATABASE

FMODB ID: 1N77Z

Calculation Name: 2OL5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L206

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1978059.233106
FMO2-HF: Nuclear repulsion	1900775.473257
FMO2-HF: Total energy	-77283.759849
FMO2-MP2: Total energy	-77506.775273

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:11:ASP)

Summations of interaction energy for fragment #1(A:11: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.
-8.9199999999999	-6.2369999999999	0.035	-1.389	-1.33	0.006

Interaction energy analysis for fragmet #1(A:11:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.973 / q_NPA : -0.998

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	13	ASP	-1	-0.874	-0.960	3.865	20.742	22.991	0.021	-1.282	-0.988	0.006
4	A	14	VAL	0	0.008	0.006	5.617	-3.807	-3.807	0.000	0.000	0.000	0.000
5	A	15	ALA	0	-0.019	-0.015	4.032	-3.689	-3.627	-0.001	-0.018	-0.043	0.000
6	A	16	TYR	0	0.007	-0.016	5.908	-2.461	-2.461	0.000	0.000	0.000	0.000
7	A	17	GLN	0	-0.014	-0.001	9.393	-0.541	-0.541	0.000	0.000	0.000	0.000
8	A	18	VAL	0	-0.050	-0.024	7.837	-1.942	-1.942	0.000	0.000	0.000	0.000
9	A	19	ILE	0	0.011	0.011	9.453	-1.655	-1.655	0.000	0.000	0.000	0.000
10	A	20	GLU	-1	-0.785	-0.888	12.014	17.892	17.892	0.000	0.000	0.000	0.000
11	A	21	GLU	-1	-0.893	-0.926	13.782	17.905	17.905	0.000	0.000	0.000	0.000
12	A	22	ASN	0	-0.062	-0.032	12.754	-1.713	-1.713	0.000	0.000	0.000	0.000
13	A	23	SER	0	0.019	0.028	15.609	-0.334	-0.334	0.000	0.000	0.000	0.000
14	A	24	PHE	0	-0.009	0.011	17.066	-0.450	-0.450	0.000	0.000	0.000	0.000
15	A	25	ALA	0	0.037	0.021	16.329	0.318	0.318	0.000	0.000	0.000	0.000
16	A	26	THR	0	-0.025	-0.028	17.063	-0.628	-0.628	0.000	0.000	0.000	0.000
17	A	27	LEU	0	-0.005	0.007	17.530	0.778	0.778	0.000	0.000	0.000	0.000
18	A	28	VAL	0	0.009	-0.001	18.365	-0.703	-0.703	0.000	0.000	0.000	0.000
19	A	29	SER	0	-0.034	-0.023	19.887	0.430	0.430	0.000	0.000	0.000	0.000
20	A	30	MET	0	-0.015	-0.003	22.496	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	31	HIS	0	-0.012	-0.003	25.521	-0.201	-0.201	0.000	0.000	0.000	0.000
22	A	32	GLN	0	-0.043	-0.038	28.820	-0.307	-0.307	0.000	0.000	0.000	0.000
23	A	33	ARG	1	0.885	0.937	29.630	-9.358	-9.358	0.000	0.000	0.000	0.000
24	A	34	GLU	-1	-0.914	-0.937	29.098	9.257	9.257	0.000	0.000	0.000	0.000
25	A	35	LEU	0	-0.024	-0.022	22.243	0.226	0.226	0.000	0.000	0.000	0.000
26	A	36	PHE	0	0.026	0.009	24.759	-0.285	-0.285	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.010	-0.017	22.078	0.536	0.536	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.012	0.010	22.915	-0.650	-0.650	0.000	0.000	0.000	0.000
29	A	39	HIS	0	-0.001	0.017	21.838	0.859	0.859	0.000	0.000	0.000	0.000
30	A	40	LEU	0	-0.023	-0.013	20.871	-0.568	-0.568	0.000	0.000	0.000	0.000
31	A	41	PRO	0	0.016	0.019	20.716	0.588	0.588	0.000	0.000	0.000	0.000
32	A	42	LEU	0	-0.044	-0.021	17.074	-0.206	-0.206	0.000	0.000	0.000	0.000
33	A	43	LEU	0	0.002	-0.003	17.886	0.634	0.634	0.000	0.000	0.000	0.000
34	A	44	LEU	0	-0.030	-0.008	12.554	-0.116	-0.116	0.000	0.000	0.000	0.000
35	A	45	ASP	-1	-0.733	-0.859	16.971	14.653	14.653	0.000	0.000	0.000	0.000
36	A	46	ARG	1	0.888	0.939	18.076	-11.490	-11.490	0.000	0.000	0.000	0.000
37	A	47	GLU	-1	-0.924	-0.954	18.562	15.290	15.290	0.000	0.000	0.000	0.000
38	A	48	LYS	1	0.753	0.867	13.312	-18.561	-18.561	0.000	0.000	0.000	0.000
39	A	49	THR	0	-0.013	0.000	14.046	1.051	1.051	0.000	0.000	0.000	0.000
40	A	50	CYS	0	-0.080	-0.053	16.374	-0.245	-0.245	0.000	0.000	0.000	0.000
41	A	51	LEU	0	0.001	0.000	13.981	0.263	0.263	0.000	0.000	0.000	0.000
42	A	52	TYR	0	0.045	0.014	18.034	-0.644	-0.644	0.000	0.000	0.000	0.000
43	A	53	GLY	0	0.033	0.007	20.994	0.437	0.437	0.000	0.000	0.000	0.000
44	A	54	HIS	0	-0.017	-0.020	23.319	-0.487	-0.487	0.000	0.000	0.000	0.000
45	A	55	PHE	0	0.020	0.020	24.399	0.116	0.116	0.000	0.000	0.000	0.000
46	A	56	ALA	0	0.067	0.029	28.485	-0.196	-0.196	0.000	0.000	0.000	0.000
47	A	57	ARG	1	0.842	0.910	32.035	-8.245	-8.245	0.000	0.000	0.000	0.000
48	A	58	SER	0	-0.011	-0.003	34.333	0.013	0.013	0.000	0.000	0.000	0.000
49	A	59	ASN	0	-0.017	-0.007	27.784	-0.135	-0.135	0.000	0.000	0.000	0.000
50	A	60	PRO	0	0.037	0.007	31.671	0.074	0.074	0.000	0.000	0.000	0.000
51	A	61	GLN	0	0.024	0.018	23.216	-0.118	-0.118	0.000	0.000	0.000	0.000
52	A	62	TRP	0	0.006	-0.021	28.243	0.137	0.137	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.033	-0.019	29.248	0.000	0.000	0.000	0.000	0.000	0.000
54	A	64	ASP	-1	-0.801	-0.887	29.730	9.519	9.519	0.000	0.000	0.000	0.000
55	A	65	ILE	0	0.001	0.030	22.879	0.287	0.287	0.000	0.000	0.000	0.000
56	A	66	GLN	0	0.025	0.016	24.668	0.542	0.542	0.000	0.000	0.000	0.000
57	A	67	HIS	0	0.006	0.005	25.938	0.105	0.105	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.047	-0.026	23.486	0.645	0.645	0.000	0.000	0.000	0.000
59	A	69	THR	0	-0.075	-0.049	17.406	0.341	0.341	0.000	0.000	0.000	0.000
60	A	70	VAL	0	0.005	0.017	18.227	0.028	0.028	0.000	0.000	0.000	0.000
61	A	71	LEU	0	-0.026	-0.021	12.973	0.887	0.887	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.025	0.026	14.687	-0.744	-0.744	0.000	0.000	0.000	0.000
63	A	73	ILE	0	-0.041	-0.027	12.918	1.441	1.441	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.041	0.020	11.222	-0.816	-0.816	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.018	-0.027	11.782	1.899	1.899	0.000	0.000	0.000	0.000
66	A	76	GLY	0	0.040	0.025	12.199	-0.412	-0.412	0.000	0.000	0.000	0.000
67	A	77	PRO	0	-0.026	-0.004	12.771	-0.907	-0.907	0.000	0.000	0.000	0.000
68	A	78	HIS	0	0.015	-0.025	14.154	1.149	1.149	0.000	0.000	0.000	0.000
69	A	79	CYS	0	0.010	0.015	16.427	-0.522	-0.522	0.000	0.000	0.000	0.000
70	A	80	TYR	0	0.031	0.018	18.516	0.507	0.507	0.000	0.000	0.000	0.000
71	A	81	ILE	0	-0.025	-0.020	17.676	0.055	0.055	0.000	0.000	0.000	0.000
72	A	82	SER	0	0.064	0.035	21.102	-0.203	-0.203	0.000	0.000	0.000	0.000
73	A	83	PRO	0	0.000	0.002	24.531	0.179	0.179	0.000	0.000	0.000	0.000
74	A	84	SER	0	-0.048	-0.040	25.617	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	85	TRP	0	0.044	0.023	21.688	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	86	TYR	0	-0.013	-0.007	20.855	0.347	0.347	0.000	0.000	0.000	0.000
77	A	87	GLU	-1	-0.811	-0.903	26.597	11.146	11.146	0.000	0.000	0.000	0.000
78	A	88	THR	0	-0.042	-0.015	27.768	-0.232	-0.232	0.000	0.000	0.000	0.000
79	A	89	ASN	0	0.044	0.013	28.829	0.320	0.320	0.000	0.000	0.000	0.000
80	A	90	GLN	0	0.012	0.018	28.274	0.077	0.077	0.000	0.000	0.000	0.000
81	A	91	ALA	0	-0.040	-0.020	24.792	0.523	0.523	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.021	0.004	22.088	-0.362	-0.362	0.000	0.000	0.000	0.000
83	A	93	PRO	0	-0.010	0.014	22.292	0.427	0.427	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.014	-0.014	17.092	0.424	0.424	0.000	0.000	0.000	0.000
85	A	95	TRP	0	0.046	0.018	17.306	-0.540	-0.540	0.000	0.000	0.000	0.000
86	A	96	ASN	0	-0.009	-0.017	13.956	1.366	1.366	0.000	0.000	0.000	0.000
87	A	97	TYR	0	0.025	-0.009	10.239	-1.282	-1.282	0.000	0.000	0.000	0.000
88	A	98	VAL	0	-0.010	0.002	7.780	1.901	1.901	0.000	0.000	0.000	0.000
89	A	99	ALA	0	-0.005	0.011	8.559	-1.801	-1.801	0.000	0.000	0.000	0.000
90	A	100	VAL	0	-0.010	0.000	5.939	3.005	3.005	0.000	0.000	0.000	0.000
91	A	101	HIS	0	0.017	0.024	8.028	-1.342	-1.342	0.000	0.000	0.000	0.000
92	A	102	VAL	0	0.064	0.032	9.242	1.634	1.634	0.000	0.000	0.000	0.000
93	A	103	TYR	0	-0.023	-0.023	10.387	-2.045	-2.045	0.000	0.000	0.000	0.000
94	A	104	GLY	0	0.081	0.031	13.952	0.704	0.704	0.000	0.000	0.000	0.000
95	A	105	ASN	0	-0.033	0.001	16.943	0.002	0.002	0.000	0.000	0.000	0.000
96	A	106	VAL	0	-0.001	-0.001	20.784	0.187	0.187	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.898	-0.949	23.034	11.233	11.233	0.000	0.000	0.000	0.000
98	A	108	LEU	0	-0.044	-0.034	25.947	0.134	0.134	0.000	0.000	0.000	0.000
99	A	109	ILE	0	-0.036	-0.011	25.692	-0.144	-0.144	0.000	0.000	0.000	0.000
100	A	110	ASN	0	0.033	0.004	29.840	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	111	ASP	-1	-0.824	-0.905	32.692	8.483	8.483	0.000	0.000	0.000	0.000
102	A	112	GLN	0	-0.031	-0.039	33.214	0.077	0.077	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.023	0.027	34.143	0.015	0.015	0.000	0.000	0.000	0.000
104	A	114	GLU	-1	-0.808	-0.904	27.612	10.750	10.750	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.034	0.000	29.272	0.297	0.297	0.000	0.000	0.000	0.000
106	A	116	MET	0	0.011	0.007	30.558	0.117	0.117	0.000	0.000	0.000	0.000
107	A	117	GLN	0	-0.037	-0.024	27.958	-0.172	-0.172	0.000	0.000	0.000	0.000
108	A	118	SER	0	-0.052	-0.039	25.796	0.264	0.264	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.001	-0.015	26.506	0.223	0.223	0.000	0.000	0.000	0.000
110	A	120	HIS	0	-0.038	-0.024	28.609	-0.217	-0.217	0.000	0.000	0.000	0.000
111	A	121	ASP	-1	-0.812	-0.903	24.262	11.416	11.416	0.000	0.000	0.000	0.000
112	A	122	MET	0	-0.052	-0.012	24.598	0.424	0.424	0.000	0.000	0.000	0.000
113	A	123	VAL	0	-0.013	-0.006	25.632	0.057	0.057	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.925	-0.966	26.719	10.018	10.018	0.000	0.000	0.000	0.000
115	A	125	LYS	1	0.797	0.912	18.245	-14.249	-14.249	0.000	0.000	0.000	0.000
116	A	126	TYR	0	-0.072	-0.067	20.474	0.351	0.351	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.802	-0.867	26.083	8.888	8.888	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.018	0.002	28.683	0.252	0.252	0.000	0.000	0.000	0.000
119	A	129	PRO	0	0.016	-0.018	28.668	-0.246	-0.246	0.000	0.000	0.000	0.000
120	A	130	GLY	0	-0.023	0.001	31.299	-0.142	-0.142	0.000	0.000	0.000	0.000
121	A	131	SER	0	-0.083	-0.062	33.561	-0.426	-0.426	0.000	0.000	0.000	0.000
122	A	132	ARG	1	0.893	0.926	35.378	-7.574	-7.574	0.000	0.000	0.000	0.000
123	A	133	TYR	0	-0.064	-0.023	33.532	-0.160	-0.160	0.000	0.000	0.000	0.000
124	A	134	GLN	0	0.012	-0.009	34.335	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	135	LEU	0	-0.014	0.000	34.936	0.102	0.102	0.000	0.000	0.000	0.000
126	A	136	SER	0	-0.014	-0.002	37.679	-0.175	-0.175	0.000	0.000	0.000	0.000
127	A	137	GLU	-1	-0.780	-0.892	37.984	7.682	7.682	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.052	-0.022	41.984	-0.155	-0.155	0.000	0.000	0.000	0.000
129	A	139	ASP	-1	-0.851	-0.926	44.615	6.368	6.368	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.014	-0.013	45.831	0.078	0.078	0.000	0.000	0.000	0.000
131	A	141	GLY	0	0.000	0.011	45.695	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	142	MET	0	-0.043	-0.001	39.456	0.174	0.174	0.000	0.000	0.000	0.000
133	A	143	LEU	0	0.088	0.038	37.960	0.112	0.112	0.000	0.000	0.000	0.000
134	A	144	SER	0	-0.042	-0.039	39.035	0.128	0.128	0.000	0.000	0.000	0.000
135	A	145	GLY	0	-0.026	-0.027	40.429	0.027	0.027	0.000	0.000	0.000	0.000
136	A	146	MET	0	0.031	0.023	35.238	0.152	0.152	0.000	0.000	0.000	0.000
137	A	147	ASN	0	0.020	0.020	35.784	0.297	0.297	0.000	0.000	0.000	0.000
138	A	148	LYS	1	0.855	0.924	36.654	-6.838	-6.838	0.000	0.000	0.000	0.000
139	A	149	GLY	0	0.023	0.028	36.832	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	150	ILE	0	-0.038	-0.008	30.841	0.116	0.116	0.000	0.000	0.000	0.000
141	A	151	GLN	0	-0.038	-0.026	29.488	-0.425	-0.425	0.000	0.000	0.000	0.000
142	A	152	ALA	0	0.065	0.036	27.856	0.313	0.313	0.000	0.000	0.000	0.000
143	A	153	PHE	0	-0.029	-0.006	21.325	-0.198	-0.198	0.000	0.000	0.000	0.000
144	A	154	LYS	1	0.884	0.934	22.105	-10.910	-10.910	0.000	0.000	0.000	0.000
145	A	155	ILE	0	-0.036	-0.015	17.738	-0.257	-0.257	0.000	0.000	0.000	0.000
146	A	156	ILE	0	0.044	0.029	18.178	0.725	0.725	0.000	0.000	0.000	0.000
147	A	157	ILE	0	-0.022	-0.002	12.043	0.076	0.076	0.000	0.000	0.000	0.000
148	A	158	LYS	1	0.841	0.910	14.892	-14.618	-14.618	0.000	0.000	0.000	0.000
149	A	159	ARG	1	0.824	0.895	9.936	-20.237	-20.237	0.000	0.000	0.000	0.000
150	A	160	ILE	0	0.055	0.031	6.044	-1.462	-1.462	0.000	0.000	0.000	0.000
151	A	161	GLU	-1	-0.761	-0.839	5.375	26.012	26.012	0.000	0.000	0.000	0.000
152	A	162	GLY	0	0.064	0.030	3.283	-2.801	-2.565	0.016	-0.083	-0.170	0.000
153	A	163	LYS	1	0.745	0.855	4.128	-24.011	-23.875	-0.001	-0.006	-0.129	0.000
154	A	164	ALA	0	0.060	0.025	5.639	-1.975	-1.975	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.842	0.961	7.197	-18.970	-18.970	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.055	0.006	9.313	-1.444	-1.444	0.000	0.000	0.000	0.000
157	A	167	SER	0	-0.002	-0.002	12.146	-0.493	-0.493	0.000	0.000	0.000	0.000
158	A	168	GLN	0	0.083	0.035	7.810	-3.739	-3.739	0.000	0.000	0.000	0.000
159	A	169	ASN	0	-0.025	-0.004	12.476	1.041	1.041	0.000	0.000	0.000	0.000
160	A	170	HIS	0	0.010	0.020	14.107	-1.537	-1.537	0.000	0.000	0.000	0.000
161	A	171	PRO	0	0.019	0.004	16.767	0.675	0.675	0.000	0.000	0.000	0.000
162	A	172	ALA	0	0.082	0.036	18.039	-0.171	-0.171	0.000	0.000	0.000	0.000
163	A	173	HIS	0	0.072	0.043	18.948	0.331	0.331	0.000	0.000	0.000	0.000
164	A	174	ARG	1	0.898	0.954	20.961	-13.568	-13.568	0.000	0.000	0.000	0.000
165	A	175	GLN	0	-0.012	-0.024	14.349	0.291	0.291	0.000	0.000	0.000	0.000
166	A	176	GLU	-1	-0.843	-0.916	18.991	13.202	13.202	0.000	0.000	0.000	0.000
167	A	177	ARG	1	0.759	0.870	21.454	-11.497	-11.497	0.000	0.000	0.000	0.000
168	A	178	ILE	0	-0.029	-0.004	18.755	-0.300	-0.300	0.000	0.000	0.000	0.000
169	A	179	ILE	0	-0.021	-0.006	17.307	-0.236	-0.236	0.000	0.000	0.000	0.000
170	A	180	LYS	1	0.895	0.929	20.970	-12.796	-12.796	0.000	0.000	0.000	0.000
171	A	181	GLN	0	-0.031	0.001	24.509	-0.590	-0.590	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.012	-0.011	19.192	-0.291	-0.291	0.000	0.000	0.000	0.000
173	A	183	GLU	-1	-0.861	-0.922	22.846	12.800	12.800	0.000	0.000	0.000	0.000
174	A	184	GLN	0	-0.040	-0.024	24.278	-0.467	-0.467	0.000	0.000	0.000	0.000
175	A	185	MET	0	-0.013	0.019	25.317	-0.257	-0.257	0.000	0.000	0.000	0.000
176	A	186	PRO	0	-0.038	-0.007	26.868	0.284	0.284	0.000	0.000	0.000	0.000
177	A	187	PHE	0	0.015	0.000	25.029	-0.255	-0.255	0.000	0.000	0.000	0.000
178	A	188	GLU	-1	-0.846	-0.930	22.051	12.492	12.492	0.000	0.000	0.000	0.000
179	A	189	ASN	0	-0.044	-0.010	19.041	0.933	0.933	0.000	0.000	0.000	0.000
180	A	190	GLU	-1	-0.822	-0.934	18.625	13.726	13.726	0.000	0.000	0.000	0.000
181	A	191	LYS	1	0.922	0.968	19.819	-10.745	-10.745	0.000	0.000	0.000	0.000
182	A	192	ARG	1	0.855	0.924	15.607	-15.828	-15.828	0.000	0.000	0.000	0.000
183	A	193	ILE	0	-0.010	-0.005	13.871	1.203	1.203	0.000	0.000	0.000	0.000
184	A	194	ALA	0	0.021	0.005	15.747	0.914	0.914	0.000	0.000	0.000	0.000
185	A	195	SER	0	-0.059	-0.043	17.442	0.165	0.165	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.029	-0.007	10.978	0.747	0.747	0.000	0.000	0.000	0.000
187	A	197	MET	0	-0.036	-0.023	12.617	0.922	0.922	0.000	0.000	0.000	0.000
188	A	198	LYS	1	0.826	0.911	14.415	-14.351	-14.351	0.000	0.000	0.000	0.000
189	A	199	LYS	1	0.876	0.952	10.477	-19.681	-19.681	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ASP)