FMO DATABASE

FMODB ID: Q1Q5Y

Calculation Name: 3X2R-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3X2R

Chain ID: D

ChEMBL ID:

UniProt ID: A0A0F6

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:

Apendix: None

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1694382.215996
FMO2-HF: Nuclear repulsion	1621022.935487
FMO2-HF: Total energy	-73359.280509
FMO2-MP2: Total energy	-73573.919603

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(D:48:LYS)

Summations of interaction energy for fragment #1(D:48:LYS)

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.
-23.62	-26.823	24.974	-6.695	-15.077	-0.048

Interaction energy analysis for fragmet #1(D:48:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.947 / q_NPA : 0.983

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	D	50	PHE	0	-0.033	-0.019	3.791	-3.151	-0.464	-0.032	-1.348	-1.308	0.006
4	D	51	VAL	0	0.053	0.034	6.018	2.393	2.393	0.000	0.000	0.000	0.000
5	D	52	SER	0	-0.027	-0.028	8.492	-0.475	-0.475	0.000	0.000	0.000	0.000
6	D	53	VAL	0	-0.002	0.001	11.822	0.552	0.552	0.000	0.000	0.000	0.000
7	D	54	TYR	0	0.020	0.011	14.361	-0.016	-0.016	0.000	0.000	0.000	0.000
8	D	55	ASN	0	0.009	-0.009	17.911	0.389	0.389	0.000	0.000	0.000	0.000
9	D	56	ILE	0	-0.002	0.023	17.973	-0.166	-0.166	0.000	0.000	0.000	0.000
10	D	57	GLN	0	-0.039	-0.014	20.915	0.022	0.022	0.000	0.000	0.000	0.000
11	D	58	ASP	-1	-0.836	-0.924	24.601	-10.645	-10.645	0.000	0.000	0.000	0.000
12	D	59	GLU	-1	-0.918	-0.969	27.058	-10.830	-10.830	0.000	0.000	0.000	0.000
13	D	60	THR	0	0.005	0.007	29.456	0.394	0.394	0.000	0.000	0.000	0.000
14	D	61	GLY	0	-0.018	-0.002	31.508	0.315	0.315	0.000	0.000	0.000	0.000
15	D	62	GLN	0	-0.042	-0.024	33.618	0.543	0.543	0.000	0.000	0.000	0.000
16	D	63	PHE	0	-0.005	-0.018	34.611	-0.262	-0.262	0.000	0.000	0.000	0.000
17	D	64	LYS	1	0.892	0.953	34.484	9.194	9.194	0.000	0.000	0.000	0.000
18	D	65	PRO	0	0.043	0.034	38.374	0.131	0.131	0.000	0.000	0.000	0.000
19	D	66	TYR	0	0.026	0.020	42.035	-0.057	-0.057	0.000	0.000	0.000	0.000
20	D	67	PRO	0	0.002	-0.034	43.584	-0.021	-0.021	0.000	0.000	0.000	0.000
21	D	68	ALA	0	-0.062	-0.007	39.658	0.006	0.006	0.000	0.000	0.000	0.000
22	D	69	SER	0	0.052	0.031	39.920	0.144	0.144	0.000	0.000	0.000	0.000
23	D	70	ASN	0	0.072	0.041	40.113	-0.169	-0.169	0.000	0.000	0.000	0.000
24	D	71	PHE	0	-0.012	-0.013	38.123	-0.056	-0.056	0.000	0.000	0.000	0.000
25	D	72	SER	0	-0.100	-0.057	35.713	-0.277	-0.277	0.000	0.000	0.000	0.000
26	D	73	THR	0	0.072	0.042	30.861	0.262	0.262	0.000	0.000	0.000	0.000
27	D	74	ALA	0	-0.036	-0.021	33.581	0.014	0.014	0.000	0.000	0.000	0.000
28	D	75	VAL	0	0.017	0.002	27.337	-0.175	-0.175	0.000	0.000	0.000	0.000
29	D	76	PRO	0	-0.033	-0.007	25.211	0.052	0.052	0.000	0.000	0.000	0.000
30	D	77	GLN	0	0.061	0.017	26.137	-0.040	-0.040	0.000	0.000	0.000	0.000
31	D	78	SER	0	0.007	0.004	21.690	-0.204	-0.204	0.000	0.000	0.000	0.000
32	D	79	ALA	0	0.039	0.025	19.831	-0.912	-0.912	0.000	0.000	0.000	0.000
33	D	80	THR	0	0.003	-0.004	16.787	0.337	0.337	0.000	0.000	0.000	0.000
34	D	81	ALA	0	0.014	0.024	16.314	-0.514	-0.514	0.000	0.000	0.000	0.000
35	D	82	MET	0	0.002	0.000	15.314	-1.287	-1.287	0.000	0.000	0.000	0.000
36	D	83	LEU	0	0.052	0.041	13.425	-0.919	-0.919	0.000	0.000	0.000	0.000
37	D	84	VAL	0	0.022	0.008	11.371	-1.750	-1.750	0.000	0.000	0.000	0.000
38	D	85	THR	0	0.024	-0.024	10.809	-2.597	-2.597	0.000	0.000	0.000	0.000
39	D	86	ALA	0	0.053	0.048	10.882	-1.645	-1.645	0.000	0.000	0.000	0.000
40	D	87	LEU	0	-0.006	-0.011	8.374	-1.821	-1.821	0.000	0.000	0.000	0.000
41	D	88	LYS	1	0.912	0.956	3.799	47.382	47.526	-0.001	-0.007	-0.136	0.000
42	D	89	ASP	-1	-0.930	-0.972	5.932	-35.745	-35.745	0.000	0.000	0.000	0.000
43	D	90	SER	0	-0.018	0.003	7.762	0.416	0.416	0.000	0.000	0.000	0.000
44	D	91	ARG	1	0.732	0.891	1.936	38.458	38.583	2.723	-0.861	-1.987	-0.010
45	D	92	TRP	0	0.065	-0.003	1.914	-1.949	-3.974	13.857	-6.429	-5.404	-0.016
46	D	93	PHE	0	0.079	0.034	2.538	7.631	5.129	0.442	3.824	-1.763	-0.012
47	D	94	ILE	0	-0.126	-0.059	1.960	-12.153	-13.906	7.986	-1.839	-4.393	-0.016
48	D	95	PRO	0	0.055	0.026	4.461	3.208	3.329	-0.001	-0.035	-0.086	0.000
49	D	96	LEU	0	-0.038	-0.024	7.924	-0.677	-0.677	0.000	0.000	0.000	0.000
50	D	97	GLU	-1	-0.910	-0.959	10.261	-17.471	-17.471	0.000	0.000	0.000	0.000
51	D	98	ARG	1	0.844	0.923	12.984	20.396	20.396	0.000	0.000	0.000	0.000
52	D	99	GLN	0	0.088	0.079	16.556	0.241	0.241	0.000	0.000	0.000	0.000
53	D	100	GLY	0	-0.004	-0.004	18.926	0.802	0.802	0.000	0.000	0.000	0.000
54	D	101	LEU	0	0.003	-0.009	18.053	-0.190	-0.190	0.000	0.000	0.000	0.000
55	D	102	GLN	0	0.034	0.016	19.891	-0.123	-0.123	0.000	0.000	0.000	0.000
56	D	103	ASN	0	0.050	0.008	21.775	0.730	0.730	0.000	0.000	0.000	0.000
57	D	104	LEU	0	0.050	0.045	15.806	0.191	0.191	0.000	0.000	0.000	0.000
58	D	105	LEU	0	-0.013	-0.023	20.502	0.101	0.101	0.000	0.000	0.000	0.000
59	D	106	ASN	0	-0.029	-0.025	22.881	0.588	0.588	0.000	0.000	0.000	0.000
60	D	107	GLU	-1	-0.854	-0.920	21.085	-12.956	-12.956	0.000	0.000	0.000	0.000
61	D	108	ARG	1	0.914	0.953	17.949	16.228	16.228	0.000	0.000	0.000	0.000
62	D	109	LYS	1	0.867	0.944	23.308	11.621	11.621	0.000	0.000	0.000	0.000
63	D	110	ILE	0	0.044	0.034	26.120	0.372	0.372	0.000	0.000	0.000	0.000
64	D	111	ILE	0	-0.030	-0.017	21.262	0.186	0.186	0.000	0.000	0.000	0.000
65	D	112	ARG	1	0.908	0.946	23.324	12.653	12.653	0.000	0.000	0.000	0.000
66	D	113	ALA	0	0.030	0.022	27.423	0.286	0.286	0.000	0.000	0.000	0.000
67	D	114	ALA	0	-0.031	-0.012	28.172	0.306	0.306	0.000	0.000	0.000	0.000
68	D	115	GLN	0	-0.083	-0.037	24.229	0.112	0.112	0.000	0.000	0.000	0.000
69	D	116	GLU	-1	-0.990	-0.976	29.837	-9.853	-9.853	0.000	0.000	0.000	0.000
70	D	129	GLN	0	0.044	0.009	19.021	-0.195	-0.195	0.000	0.000	0.000	0.000
71	D	130	SER	0	-0.017	-0.014	17.512	0.621	0.621	0.000	0.000	0.000	0.000
72	D	131	LEU	0	-0.029	-0.026	15.212	-0.734	-0.734	0.000	0.000	0.000	0.000
73	D	132	THR	0	-0.011	0.012	9.562	0.956	0.956	0.000	0.000	0.000	0.000
74	D	133	ALA	0	0.062	0.023	12.575	0.201	0.201	0.000	0.000	0.000	0.000
75	D	134	ALA	0	-0.013	-0.018	9.971	-1.851	-1.851	0.000	0.000	0.000	0.000
76	D	135	ASN	0	0.034	0.013	10.180	2.132	2.132	0.000	0.000	0.000	0.000
77	D	136	ILE	0	0.001	0.012	8.384	0.842	0.842	0.000	0.000	0.000	0.000
78	D	137	MET	0	0.009	-0.002	11.445	-1.218	-1.218	0.000	0.000	0.000	0.000
79	D	138	VAL	0	-0.047	-0.012	11.706	0.264	0.264	0.000	0.000	0.000	0.000
80	D	139	GLU	-1	-0.893	-0.960	14.419	-14.437	-14.437	0.000	0.000	0.000	0.000
81	D	140	GLY	0	-0.026	-0.016	18.088	-0.324	-0.324	0.000	0.000	0.000	0.000
82	D	141	SER	0	-0.031	-0.033	20.789	-0.216	-0.216	0.000	0.000	0.000	0.000
83	D	142	ILE	0	-0.032	-0.026	23.131	-0.267	-0.267	0.000	0.000	0.000	0.000
84	D	143	ILE	0	0.012	0.003	25.171	0.329	0.329	0.000	0.000	0.000	0.000
85	D	144	GLY	0	0.022	0.012	27.426	0.391	0.391	0.000	0.000	0.000	0.000
86	D	145	TYR	0	-0.145	-0.144	29.584	-0.438	-0.438	0.000	0.000	0.000	0.000
87	D	146	GLU	-1	-0.912	-0.953	32.187	-8.529	-8.529	0.000	0.000	0.000	0.000
88	D	147	SER	0	0.100	0.054	35.268	-0.122	-0.122	0.000	0.000	0.000	0.000
89	D	148	ASN	0	0.008	-0.018	38.104	0.021	0.021	0.000	0.000	0.000	0.000
90	D	149	VAL	0	-0.012	0.016	35.736	-0.074	-0.074	0.000	0.000	0.000	0.000
91	D	150	LYS	1	0.875	0.951	38.512	7.885	7.885	0.000	0.000	0.000	0.000
92	D	151	SER	0	0.011	-0.006	39.639	-0.107	-0.107	0.000	0.000	0.000	0.000
93	D	152	GLY	0	-0.035	-0.011	42.174	0.149	0.149	0.000	0.000	0.000	0.000
94	D	153	GLY	0	0.031	0.009	44.440	-0.143	-0.143	0.000	0.000	0.000	0.000
95	D	154	VAL	0	-0.064	-0.014	46.656	0.143	0.143	0.000	0.000	0.000	0.000
96	D	155	GLY	0	0.087	0.027	49.567	-0.086	-0.086	0.000	0.000	0.000	0.000
97	D	156	ALA	0	-0.065	-0.017	52.155	0.105	0.105	0.000	0.000	0.000	0.000
98	D	157	ARG	1	0.968	0.981	55.588	5.326	5.326	0.000	0.000	0.000	0.000
99	D	158	TYR	0	0.000	0.018	58.273	0.108	0.108	0.000	0.000	0.000	0.000
100	D	159	PHE	0	0.024	0.043	60.974	-0.051	-0.051	0.000	0.000	0.000	0.000
101	D	160	GLY	0	0.010	-0.036	62.342	0.053	0.053	0.000	0.000	0.000	0.000
102	D	161	ILE	0	-0.038	-0.024	56.351	-0.027	-0.027	0.000	0.000	0.000	0.000
103	D	162	GLY	0	-0.007	-0.008	56.348	0.035	0.035	0.000	0.000	0.000	0.000
104	D	163	ALA	0	-0.005	-0.008	51.201	-0.050	-0.050	0.000	0.000	0.000	0.000
105	D	164	ASP	-1	-0.920	-0.966	49.800	-6.324	-6.324	0.000	0.000	0.000	0.000
106	D	165	THR	0	-0.037	-0.012	44.140	-0.142	-0.142	0.000	0.000	0.000	0.000
107	D	166	GLN	0	0.049	0.014	44.740	0.002	0.002	0.000	0.000	0.000	0.000
108	D	167	TYR	0	-0.011	-0.005	38.946	-0.177	-0.177	0.000	0.000	0.000	0.000
109	D	168	GLN	0	0.014	-0.002	39.056	0.059	0.059	0.000	0.000	0.000	0.000
110	D	169	LEU	0	-0.055	-0.025	35.013	-0.195	-0.195	0.000	0.000	0.000	0.000
111	D	170	ASP	-1	-0.712	-0.787	33.371	-8.749	-8.749	0.000	0.000	0.000	0.000
112	D	171	GLN	0	-0.061	-0.037	31.001	-0.005	-0.005	0.000	0.000	0.000	0.000
113	D	172	ILE	0	-0.008	-0.002	26.388	0.026	0.026	0.000	0.000	0.000	0.000
114	D	173	ALA	0	-0.034	-0.019	26.139	-0.270	-0.270	0.000	0.000	0.000	0.000
115	D	174	VAL	0	-0.020	-0.007	20.419	0.047	0.047	0.000	0.000	0.000	0.000
116	D	175	ASN	0	0.006	-0.023	21.837	-0.117	-0.117	0.000	0.000	0.000	0.000
117	D	176	LEU	0	-0.012	0.006	15.614	-0.354	-0.354	0.000	0.000	0.000	0.000
118	D	177	ARG	1	0.971	0.967	17.617	13.426	13.426	0.000	0.000	0.000	0.000
119	D	178	VAL	0	0.000	0.023	12.170	-0.751	-0.751	0.000	0.000	0.000	0.000
120	D	179	VAL	0	0.023	0.014	14.858	0.858	0.858	0.000	0.000	0.000	0.000
121	D	180	ASN	0	0.010	0.002	14.876	-0.952	-0.952	0.000	0.000	0.000	0.000
122	D	181	VAL	0	-0.018	-0.007	14.043	0.642	0.642	0.000	0.000	0.000	0.000
123	D	182	SER	0	-0.059	-0.024	15.925	0.617	0.617	0.000	0.000	0.000	0.000
124	D	183	THR	0	0.006	-0.015	18.239	0.365	0.365	0.000	0.000	0.000	0.000
125	D	184	GLY	0	-0.001	0.013	19.491	0.572	0.572	0.000	0.000	0.000	0.000
126	D	185	GLU	-1	-0.963	-0.969	20.035	-12.002	-12.002	0.000	0.000	0.000	0.000
127	D	186	ILE	0	-0.007	-0.017	18.700	-0.774	-0.774	0.000	0.000	0.000	0.000
128	D	187	LEU	0	-0.035	-0.014	13.807	0.209	0.209	0.000	0.000	0.000	0.000
129	D	188	SER	0	0.017	0.002	14.947	0.091	0.091	0.000	0.000	0.000	0.000
130	D	189	SER	0	-0.041	-0.027	17.819	0.040	0.040	0.000	0.000	0.000	0.000
131	D	190	VAL	0	0.034	0.030	17.886	0.413	0.413	0.000	0.000	0.000	0.000
132	D	191	ASN	0	0.033	0.031	20.598	-0.477	-0.477	0.000	0.000	0.000	0.000
133	D	192	THR	0	-0.051	-0.013	20.029	0.260	0.260	0.000	0.000	0.000	0.000
134	D	193	SER	0	0.029	-0.024	23.209	0.253	0.253	0.000	0.000	0.000	0.000
135	D	194	LYS	1	0.848	0.981	22.026	13.402	13.402	0.000	0.000	0.000	0.000
136	D	195	THR	0	0.012	-0.003	26.877	0.165	0.165	0.000	0.000	0.000	0.000
137	D	196	ILE	0	-0.028	-0.028	29.073	-0.300	-0.300	0.000	0.000	0.000	0.000
138	D	197	LEU	0	-0.001	0.016	31.365	0.309	0.309	0.000	0.000	0.000	0.000
139	D	198	SER	0	0.023	0.015	33.776	-0.097	-0.097	0.000	0.000	0.000	0.000
140	D	199	TYR	0	-0.018	-0.021	35.533	0.225	0.225	0.000	0.000	0.000	0.000
141	D	200	GLU	-1	-0.884	-0.939	39.603	-7.367	-7.367	0.000	0.000	0.000	0.000
142	D	201	VAL	0	-0.038	-0.022	42.418	0.112	0.112	0.000	0.000	0.000	0.000
143	D	202	GLN	0	0.024	0.011	45.004	-0.115	-0.115	0.000	0.000	0.000	0.000
144	D	203	ALA	0	-0.012	-0.008	48.427	0.073	0.073	0.000	0.000	0.000	0.000
145	D	204	GLY	0	0.052	0.030	51.437	-0.029	-0.029	0.000	0.000	0.000	0.000
146	D	205	VAL	0	-0.082	-0.045	54.780	0.081	0.081	0.000	0.000	0.000	0.000
147	D	206	PHE	0	0.034	0.029	58.385	0.056	0.056	0.000	0.000	0.000	0.000
148	D	207	ARG	1	0.845	0.916	61.602	5.098	5.098	0.000	0.000	0.000	0.000
149	D	208	PHE	0	0.063	0.023	64.752	-0.013	-0.013	0.000	0.000	0.000	0.000
150	D	209	ILE	0	-0.069	-0.013	67.309	0.003	0.003	0.000	0.000	0.000	0.000
151	D	210	ASP	-1	-0.838	-0.901	70.773	-4.412	-4.412	0.000	0.000	0.000	0.000
152	D	211	TYR	0	-0.040	-0.026	73.068	0.065	0.065	0.000	0.000	0.000	0.000
153	D	212	GLN	0	0.014	-0.037	72.216	-0.128	-0.128	0.000	0.000	0.000	0.000
154	D	213	ARG	1	0.851	0.943	67.039	4.741	4.741	0.000	0.000	0.000	0.000
155	D	214	LEU	0	0.012	0.002	65.551	0.025	0.025	0.000	0.000	0.000	0.000
156	D	215	LEU	0	-0.038	-0.015	60.855	-0.015	-0.015	0.000	0.000	0.000	0.000
157	D	216	GLU	-1	-0.883	-0.954	59.349	-5.444	-5.444	0.000	0.000	0.000	0.000
158	D	217	GLY	0	-0.013	0.000	56.550	-0.007	-0.007	0.000	0.000	0.000	0.000
159	D	218	GLU	-1	-0.921	-0.958	52.376	-5.916	-5.916	0.000	0.000	0.000	0.000
160	D	219	VAL	0	-0.038	-0.015	48.427	-0.065	-0.065	0.000	0.000	0.000	0.000
161	D	220	GLY	0	0.050	0.012	46.652	0.064	0.064	0.000	0.000	0.000	0.000
162	D	221	TYR	0	-0.071	-0.021	36.495	-0.092	-0.092	0.000	0.000	0.000	0.000
163	D	222	THR	0	0.019	0.009	40.476	0.015	0.015	0.000	0.000	0.000	0.000
164	D	223	SER	0	-0.027	0.001	34.473	-0.212	-0.212	0.000	0.000	0.000	0.000
165	D	224	ASN	0	0.038	0.000	34.566	0.217	0.217	0.000	0.000	0.000	0.000
166	D	225	GLU	-1	-0.916	-0.952	29.312	-10.694	-10.694	0.000	0.000	0.000	0.000
167	D	226	PRO	0	0.004	-0.008	26.951	0.048	0.048	0.000	0.000	0.000	0.000
168	D	227	VAL	0	0.079	0.052	26.944	-0.556	-0.556	0.000	0.000	0.000	0.000
169	D	228	MET	0	0.001	-0.013	23.392	-0.429	-0.429	0.000	0.000	0.000	0.000
170	D	229	LEU	0	-0.002	-0.004	22.478	-0.649	-0.649	0.000	0.000	0.000	0.000
171	D	230	CYS	0	0.005	0.020	22.641	-0.455	-0.455	0.000	0.000	0.000	0.000
172	D	231	LEU	0	0.028	0.015	21.711	-0.278	-0.278	0.000	0.000	0.000	0.000
173	D	232	MET	0	0.033	0.009	17.525	-0.789	-0.789	0.000	0.000	0.000	0.000
174	D	233	SER	0	0.001	0.015	18.693	-0.535	-0.535	0.000	0.000	0.000	0.000
175	D	234	ALA	0	0.012	0.005	19.862	-0.432	-0.432	0.000	0.000	0.000	0.000
176	D	235	ILE	0	0.005	0.006	16.302	-0.313	-0.313	0.000	0.000	0.000	0.000
177	D	236	GLU	-1	-0.923	-0.959	14.806	-18.837	-18.837	0.000	0.000	0.000	0.000
178	D	237	THR	0	-0.033	-0.057	15.563	-0.301	-0.301	0.000	0.000	0.000	0.000
179	D	238	GLY	0	0.031	0.016	17.228	0.007	0.007	0.000	0.000	0.000	0.000
180	D	239	VAL	0	0.016	-0.005	10.997	-0.304	-0.304	0.000	0.000	0.000	0.000
181	D	240	ILE	0	-0.034	-0.011	12.396	-0.756	-0.756	0.000	0.000	0.000	0.000
182	D	241	PHE	0	-0.040	-0.023	13.972	0.052	0.052	0.000	0.000	0.000	0.000
183	D	242	LEU	0	0.006	0.012	12.616	0.119	0.119	0.000	0.000	0.000	0.000
184	D	243	ILE	0	-0.026	-0.008	8.599	-0.519	-0.519	0.000	0.000	0.000	0.000
185	D	244	ASN	0	-0.004	-0.023	11.020	-0.769	-0.769	0.000	0.000	0.000	0.000
186	D	245	ASP	-1	-0.902	-0.941	14.000	-14.404	-14.404	0.000	0.000	0.000	0.000
187	D	246	GLY	0	-0.029	-0.015	11.314	0.384	0.384	0.000	0.000	0.000	0.000
188	D	247	ILE	0	-0.069	-0.039	11.106	-0.090	-0.090	0.000	0.000	0.000	0.000
189	D	248	ASP	-1	-0.963	-0.973	12.614	-14.341	-14.341	0.000	0.000	0.000	0.000
190	D	249	ARG	1	0.867	0.949	13.417	15.429	15.429	0.000	0.000	0.000	0.000
191	D	250	GLY	0	-0.050	-0.016	10.021	0.520	0.520	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:48:LYS)