FMO DATABASE

FMODB ID: G5271

Calculation Name: 2I3F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I3F

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	206
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2581016.987551
FMO2-HF: Nuclear repulsion	2498688.71535
FMO2-HF: Total energy	-82328.272201
FMO2-MP2: Total energy	-82571.462475

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.
-144.58	-139.352	7.603	-5.664	-7.165	0.067

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 : -0.852 / q_NPA : -0.932

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	GLY	0	-0.004	-0.013	3.258	-8.309	-6.468	0.029	-0.798	-1.071	0.003
4	A	14	ILE	0	0.013	0.010	3.127	-6.585	-5.585	0.032	-0.290	-0.742	0.000
5	A	15	ILE	0	-0.014	0.003	4.919	-4.537	-4.400	-0.001	-0.007	-0.129	0.000
6	A	16	VAL	0	0.004	-0.002	8.003	-3.105	-3.105	0.000	0.000	0.000	0.000
7	A	17	ILE	0	0.007	0.011	6.312	-2.105	-2.105	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.011	-0.018	7.719	-2.393	-2.393	0.000	0.000	0.000	0.000
9	A	19	TRP	0	-0.011	-0.013	10.686	-2.635	-2.635	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.966	1.012	12.747	-18.136	-18.136	0.000	0.000	0.000	0.000
11	A	21	GLN	0	-0.068	-0.040	11.912	-0.408	-0.408	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.056	-0.010	15.347	-0.996	-0.996	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.049	-0.026	17.684	-0.534	-0.534	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.034	0.021	20.514	-0.303	-0.303	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.942	0.963	23.710	-12.538	-12.538	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.884	-0.952	26.434	9.724	9.724	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.961	-0.990	29.769	9.899	9.899	0.000	0.000	0.000	0.000
18	A	28	GLY	0	0.018	0.023	28.206	-0.083	-0.083	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.913	0.966	27.403	-10.116	-10.116	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.020	-0.021	21.435	0.366	0.366	0.000	0.000	0.000	0.000
21	A	31	PRO	0	0.022	0.020	20.291	-0.174	-0.174	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.026	0.000	20.779	0.872	0.872	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.865	-0.949	18.606	16.570	16.570	0.000	0.000	0.000	0.000
24	A	34	PRO	0	-0.017	-0.014	16.108	1.262	1.262	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.057	0.028	15.602	1.409	1.409	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.002	0.001	16.593	0.959	0.959	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.036	-0.017	11.528	1.267	1.267	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.016	0.005	11.786	2.432	2.432	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.009	-0.006	12.382	1.334	1.334	0.000	0.000	0.000	0.000
30	A	40	LYS	1	0.944	0.981	9.670	-29.332	-29.332	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.836	-0.914	6.444	48.307	48.307	0.000	0.000	0.000	0.000
32	A	42	VAL	0	-0.009	0.003	9.212	1.744	1.744	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.058	-0.040	11.110	-1.127	-1.127	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.893	0.944	1.981	-101.719	-99.542	7.544	-4.547	-5.173	0.064
35	A	45	VAL	0	-0.022	-0.010	8.881	-0.870	-0.870	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.024	-0.016	11.676	-1.722	-1.722	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.899	-0.962	10.410	25.960	25.960	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.048	-0.017	10.300	-0.952	-0.952	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.050	-0.026	12.090	-1.591	-1.591	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.014	0.017	15.408	-1.009	-1.009	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.000	-0.009	16.821	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.024	0.013	19.832	-0.584	-0.584	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.023	0.007	16.982	-0.617	-0.617	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.960	0.990	19.610	-12.567	-12.567	0.000	0.000	0.000	0.000
45	A	55	ILE	0	0.000	-0.007	20.936	0.201	0.201	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.073	0.041	18.480	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	57	LYS	1	0.951	0.982	14.240	-20.041	-20.041	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.034	-0.033	17.932	0.953	0.953	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.875	-0.915	20.543	13.233	13.233	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.014	-0.014	15.627	-0.182	-0.182	0.000	0.000	0.000	0.000
51	A	61	ALA	0	-0.006	-0.005	16.492	0.080	0.080	0.000	0.000	0.000	0.000
52	A	62	GLY	0	-0.039	-0.024	17.863	-0.208	-0.208	0.000	0.000	0.000	0.000
53	A	63	ASN	0	0.002	-0.015	21.354	-0.902	-0.902	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.062	0.039	15.492	-0.366	-0.366	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.936	0.979	19.643	-14.709	-14.709	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.898	0.933	21.122	-12.631	-12.631	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.054	0.049	21.942	-0.486	-0.486	0.000	0.000	0.000	0.000
58	A	68	TYR	0	0.021	0.006	16.568	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.880	0.942	22.699	-11.710	-11.710	0.000	0.000	0.000	0.000
60	A	70	ALA	0	-0.013	-0.014	25.815	-0.392	-0.392	0.000	0.000	0.000	0.000
61	A	71	ASN	0	0.050	0.032	24.529	-0.827	-0.827	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.063	-0.023	25.307	-0.434	-0.434	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.047	-0.031	27.542	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.001	0.008	29.983	-0.222	-0.222	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.038	-0.015	27.504	0.092	0.092	0.000	0.000	0.000	0.000
66	A	76	ALA	0	0.002	0.019	27.718	-0.062	-0.062	0.000	0.000	0.000	0.000
67	A	77	GLU	-1	-0.892	-0.948	25.859	11.960	11.960	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.049	-0.036	24.804	0.509	0.509	0.000	0.000	0.000	0.000
69	A	79	LEU	0	0.002	-0.010	22.340	-0.231	-0.231	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.049	0.014	26.230	-0.074	-0.074	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.874	-0.921	29.352	10.236	10.236	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.035	0.022	26.543	-0.267	-0.267	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.034	-0.015	28.261	-0.264	-0.264	0.000	0.000	0.000	0.000
74	A	84	ILE	0	-0.054	-0.041	31.599	-0.362	-0.362	0.000	0.000	0.000	0.000
75	A	85	ALA	0	-0.016	0.002	33.200	-0.322	-0.322	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.798	-0.888	31.357	10.230	10.230	0.000	0.000	0.000	0.000
77	A	87	ASN	0	-0.063	-0.025	35.153	-0.180	-0.180	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.055	0.020	36.158	-0.264	-0.264	0.000	0.000	0.000	0.000
79	A	89	PRO	0	0.025	0.014	35.323	0.334	0.334	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.925	-0.959	34.595	8.861	8.861	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.042	-0.008	33.783	0.081	0.081	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.040	-0.041	29.928	0.328	0.328	0.000	0.000	0.000	0.000
83	A	93	ALA	0	0.008	-0.014	27.539	0.502	0.502	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.004	-0.004	27.794	0.411	0.411	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.014	0.013	29.352	0.300	0.300	0.000	0.000	0.000	0.000
86	A	96	ALA	0	-0.050	-0.028	24.753	0.335	0.335	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.016	-0.002	23.599	0.641	0.641	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.028	0.033	25.381	0.359	0.359	0.000	0.000	0.000	0.000
89	A	99	TRP	0	-0.010	-0.024	25.216	0.268	0.268	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.053	-0.013	18.407	0.478	0.478	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.842	0.915	21.494	-10.866	-10.866	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.870	0.915	23.400	-10.440	-10.440	0.000	0.000	0.000	0.000
93	A	103	ALA	0	-0.034	-0.021	20.232	0.148	0.148	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.018	-0.008	16.270	0.739	0.739	0.000	0.000	0.000	0.000
95	A	105	GLN	0	0.049	0.027	20.019	0.142	0.142	0.000	0.000	0.000	0.000
96	A	106	PHE	0	-0.059	-0.021	20.355	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.017	-0.020	15.648	0.127	0.127	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.054	0.026	18.735	0.393	0.393	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.029	-0.028	19.785	-0.316	-0.316	0.000	0.000	0.000	0.000
100	A	110	PHE	0	-0.020	-0.027	16.645	-0.258	-0.258	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.014	-0.005	14.480	0.035	0.035	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.935	0.969	18.217	-12.424	-12.424	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.819	0.895	20.729	-12.352	-12.352	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.033	-0.013	16.382	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.026	-0.017	16.014	-0.061	-0.061	0.000	0.000	0.000	0.000
106	A	116	VAL	0	-0.001	0.011	19.286	-0.278	-0.278	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.094	-0.043	22.808	-0.802	-0.802	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.848	-0.917	23.500	12.443	12.443	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.831	0.912	25.511	-11.304	-11.304	0.000	0.000	0.000	0.000
110	A	120	SER	0	0.051	0.025	24.092	0.706	0.706	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.049	0.025	17.757	-0.060	-0.060	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.885	-0.951	22.028	11.719	11.719	0.000	0.000	0.000	0.000
113	A	123	GLN	0	-0.019	-0.018	24.608	-0.198	-0.198	0.000	0.000	0.000	0.000
114	A	124	CYS	0	-0.054	-0.013	22.384	-0.174	-0.174	0.000	0.000	0.000	0.000
115	A	125	VAL	0	0.024	0.000	21.677	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	126	THR	0	-0.017	-0.006	23.561	-0.307	-0.307	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.827	-0.900	27.081	10.787	10.787	0.000	0.000	0.000	0.000
118	A	128	ALA	0	-0.022	0.007	23.566	-0.205	-0.205	0.000	0.000	0.000	0.000
119	A	129	TYR	0	0.008	-0.024	25.560	-0.322	-0.322	0.000	0.000	0.000	0.000
120	A	130	ASN	0	0.000	-0.009	26.864	-0.336	-0.336	0.000	0.000	0.000	0.000
121	A	131	CYS	0	-0.066	0.007	27.655	-0.218	-0.218	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.041	-0.011	25.229	0.145	0.145	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.044	0.003	23.497	-0.327	-0.327	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.872	0.947	27.969	-9.862	-9.862	0.000	0.000	0.000	0.000
125	A	135	PRO	0	-0.001	-0.002	30.777	-0.217	-0.217	0.000	0.000	0.000	0.000
126	A	136	CYS	0	-0.020	0.022	29.939	-0.180	-0.180	0.000	0.000	0.000	0.000
127	A	137	HIS	0	0.019	0.043	26.499	-0.142	-0.142	0.000	0.000	0.000	0.000
128	A	138	SER	0	0.094	0.045	32.064	-0.204	-0.204	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.061	0.008	34.134	0.200	0.200	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.020	-0.011	34.568	0.104	0.104	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.050	0.013	29.237	0.183	0.183	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.013	0.004	30.212	0.247	0.247	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.925	0.965	30.976	-8.434	-8.434	0.000	0.000	0.000	0.000
134	A	144	VAL	0	-0.017	0.001	27.473	0.142	0.142	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.012	0.010	23.311	0.380	0.380	0.000	0.000	0.000	0.000
136	A	146	TRP	0	0.004	-0.002	26.781	0.397	0.397	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.008	-0.001	28.588	0.034	0.034	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.012	0.003	24.672	0.189	0.189	0.000	0.000	0.000	0.000
139	A	149	VAL	0	-0.019	-0.017	23.754	0.479	0.479	0.000	0.000	0.000	0.000
140	A	150	LYS	1	0.923	0.964	24.985	-10.848	-10.848	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.069	-0.024	22.640	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.018	-0.003	20.992	0.807	0.807	0.000	0.000	0.000	0.000
143	A	153	PRO	0	-0.046	-0.004	16.813	-0.310	-0.310	0.000	0.000	0.000	0.000
144	A	154	SER	0	0.051	0.019	19.432	-0.106	-0.106	0.000	0.000	0.000	0.000
145	A	155	ARG	1	0.919	0.947	17.785	-13.562	-13.562	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.873	-0.941	16.179	16.286	16.286	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.886	0.942	14.839	-15.314	-15.314	0.000	0.000	0.000	0.000
148	A	158	PHE	0	-0.012	-0.012	13.617	1.565	1.565	0.000	0.000	0.000	0.000
149	A	159	TYR	0	0.092	0.018	11.939	1.642	1.642	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.958	0.972	10.182	-16.791	-16.791	0.000	0.000	0.000	0.000
151	A	161	LYS	1	0.845	0.948	9.531	-20.157	-20.157	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.047	0.006	7.158	3.204	3.204	0.000	0.000	0.000	0.000
153	A	163	HIS	0	0.052	0.006	4.415	6.961	7.034	-0.001	-0.022	-0.050	0.000
154	A	164	PRO	0	0.011	0.011	6.303	-4.228	-4.228	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.850	-0.915	8.977	18.661	18.661	0.000	0.000	0.000	0.000
156	A	166	LEU	0	0.001	-0.030	10.564	1.070	1.070	0.000	0.000	0.000	0.000
157	A	167	ASN	0	0.021	0.016	13.166	-0.671	-0.671	0.000	0.000	0.000	0.000
158	A	168	ILE	0	-0.019	0.002	6.802	-0.109	-0.109	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.029	-0.001	9.149	0.823	0.823	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.871	0.920	10.093	-16.079	-16.079	0.000	0.000	0.000	0.000
161	A	171	ALA	0	0.063	0.038	11.634	-0.375	-0.375	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.839	0.899	6.948	-27.153	-27.153	0.000	0.000	0.000	0.000
163	A	173	ILE	0	-0.017	-0.002	10.052	0.101	0.101	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.838	-0.911	12.405	16.103	16.103	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.806	-0.906	11.315	21.836	21.836	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.027	-0.017	11.068	-0.315	-0.315	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.026	-0.009	12.968	-1.041	-1.041	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.023	0.035	16.250	-0.940	-0.940	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.905	-0.975	13.689	17.200	17.200	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.068	-0.019	16.064	-0.409	-0.409	0.000	0.000	0.000	0.000
171	A	181	HIS	1	0.789	0.903	17.372	-13.836	-13.836	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.800	-0.896	20.872	12.623	12.623	0.000	0.000	0.000	0.000
173	A	183	PRO	0	0.021	0.005	18.648	-0.616	-0.616	0.000	0.000	0.000	0.000
174	A	184	LEU	0	-0.015	0.003	20.720	-0.469	-0.469	0.000	0.000	0.000	0.000
175	A	185	CYS	0	-0.020	-0.012	22.476	-0.683	-0.683	0.000	0.000	0.000	0.000
176	A	186	CYS	0	-0.041	0.009	25.035	-0.654	-0.654	0.000	0.000	0.000	0.000
177	A	187	ILE	0	0.006	-0.004	22.460	-0.454	-0.454	0.000	0.000	0.000	0.000
178	A	188	VAL	0	-0.029	-0.021	26.025	-0.420	-0.420	0.000	0.000	0.000	0.000
179	A	189	GLN	0	-0.012	0.006	28.415	-0.370	-0.370	0.000	0.000	0.000	0.000
180	A	190	PHE	0	0.010	-0.008	29.473	-0.396	-0.396	0.000	0.000	0.000	0.000
181	A	191	PHE	0	0.015	-0.011	28.297	-0.240	-0.240	0.000	0.000	0.000	0.000
182	A	192	PHE	0	-0.012	-0.001	31.960	-0.203	-0.203	0.000	0.000	0.000	0.000
183	A	193	GLN	0	-0.028	-0.004	34.071	-0.175	-0.175	0.000	0.000	0.000	0.000
184	A	194	ARG	1	0.876	0.942	33.688	-9.250	-9.250	0.000	0.000	0.000	0.000
185	A	195	GLU	-1	-0.953	-0.963	36.534	7.767	7.767	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.029	-0.020	32.505	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	197	GLU	-1	-0.758	-0.836	30.335	10.834	10.834	0.000	0.000	0.000	0.000
188	A	198	ASP	-1	-0.845	-0.925	33.697	8.886	8.886	0.000	0.000	0.000	0.000
189	A	199	GLN	0	-0.068	-0.043	33.282	0.089	0.089	0.000	0.000	0.000	0.000
190	A	200	CYS	0	-0.083	-0.018	28.463	0.228	0.228	0.000	0.000	0.000	0.000
191	A	201	TRP	0	0.007	0.003	31.054	0.165	0.165	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.009	0.001	27.888	0.206	0.206	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.816	-0.879	25.569	11.902	11.902	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.788	-0.881	27.555	10.099	10.099	0.000	0.000	0.000	0.000
195	A	205	VAL	0	0.007	0.007	26.571	0.022	0.022	0.000	0.000	0.000	0.000
196	A	206	TYR	0	-0.061	-0.053	19.169	-0.023	-0.023	0.000	0.000	0.000	0.000
197	A	207	GLN	0	-0.023	-0.031	25.093	0.655	0.655	0.000	0.000	0.000	0.000
198	A	208	ARG	1	0.806	0.908	27.048	-10.305	-10.305	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.994	0.984	27.365	-9.745	-9.745	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.852	-0.924	25.711	12.103	12.103	0.000	0.000	0.000	0.000
201	A	211	SER	0	0.034	0.016	21.267	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	212	SER	0	0.028	0.005	21.533	0.874	0.874	0.000	0.000	0.000	0.000
203	A	213	GLU	-1	-0.946	-0.974	22.967	10.098	10.098	0.000	0.000	0.000	0.000
204	A	214	TRP	0	-0.040	-0.047	18.041	-0.269	-0.269	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.016	0.001	19.199	-0.038	-0.038	0.000	0.000	0.000	0.000
206	A	216	LYS	1	0.902	0.974	23.243	-11.631	-11.631	0.000	0.000	0.000	0.000

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