FMO DATABASE

FMODB ID: 89VKY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2581651.535374
FMO2-HF: Nuclear repulsion	2499322.149986
FMO2-HF: Total energy	-82329.385389
FMO2-MP2: Total energy	-82572.560467

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.
-173.505	-179.042	30.062	-13.376	-11.15	0.143

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 : -0.795 / q_NPA : -0.877

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	0.011	-0.001	3.301	-7.469	-5.715	0.027	-0.734	-1.047	0.003
4	A	14	ILE	0	0.007	0.004	3.125	-8.705	-6.852	0.147	-0.804	-1.196	0.005
5	A	15	ILE	0	-0.027	-0.001	5.132	-5.080	-4.930	-0.001	-0.007	-0.143	0.000
6	A	16	VAL	0	0.002	-0.001	8.067	-3.523	-3.523	0.000	0.000	0.000	0.000
7	A	17	ILE	0	0.000	0.007	6.622	-2.400	-2.400	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.007	-0.016	7.090	-2.261	-2.261	0.000	0.000	0.000	0.000
9	A	19	TRP	0	0.005	-0.009	10.605	-2.981	-2.981	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.821	0.924	12.947	-18.949	-18.949	0.000	0.000	0.000	0.000
11	A	21	GLN	0	-0.047	-0.029	11.938	-0.136	-0.136	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.059	-0.012	15.018	-1.070	-1.070	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.048	-0.028	17.531	-0.641	-0.641	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.035	0.024	20.640	-0.324	-0.324	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.939	0.963	23.666	-12.989	-12.989	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.862	-0.939	26.634	9.965	9.965	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.880	-0.936	29.696	9.923	9.923	0.000	0.000	0.000	0.000
18	A	28	GLY	0	0.003	0.013	28.116	-0.129	-0.129	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.809	0.899	27.004	-10.179	-10.179	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.018	-0.021	20.842	0.383	0.383	0.000	0.000	0.000	0.000
21	A	31	PRO	0	0.017	0.020	19.726	-0.187	-0.187	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.028	-0.001	20.016	0.934	0.934	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.813	-0.925	17.768	17.349	17.349	0.000	0.000	0.000	0.000
24	A	34	PRO	0	-0.026	-0.011	15.303	1.344	1.344	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.034	0.019	14.757	1.553	1.553	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.022	0.009	15.510	1.059	1.059	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.038	-0.025	10.496	1.420	1.420	0.000	0.000	0.000	0.000
28	A	38	ALA	0	0.006	0.002	10.857	2.783	2.783	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.010	-0.002	11.531	1.509	1.509	0.000	0.000	0.000	0.000
30	A	40	LYS	1	0.874	0.933	7.836	-36.367	-36.367	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.774	-0.876	5.298	54.577	54.644	-0.001	-0.001	-0.065	0.000
32	A	42	VAL	0	0.005	0.012	8.949	1.958	1.958	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.040	-0.031	11.069	-1.226	-1.226	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.795	0.859	1.677	-124.297	-133.817	29.890	-11.756	-8.614	0.135
35	A	45	VAL	0	-0.012	-0.006	8.839	-1.136	-1.136	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.024	-0.013	11.646	-1.824	-1.824	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.811	-0.901	10.417	24.720	24.720	0.000	0.000	0.000	0.000
38	A	48	ALA	0	-0.019	0.002	10.243	-1.090	-1.090	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.006	-0.003	12.051	-1.668	-1.668	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.001	0.010	15.378	-1.044	-1.044	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.017	0.001	16.785	-0.189	-0.189	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.013	0.011	19.727	-0.592	-0.592	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.019	-0.001	16.867	-0.581	-0.581	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.968	1.000	19.540	-12.702	-12.702	0.000	0.000	0.000	0.000
45	A	55	ILE	0	-0.013	-0.010	20.850	0.224	0.224	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.078	0.038	18.582	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	57	LYS	1	0.833	0.905	13.026	-23.019	-23.019	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.027	-0.025	17.868	0.883	0.883	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.864	-0.924	20.472	13.424	13.424	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.016	-0.012	15.573	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	61	ALA	0	0.011	0.005	16.436	0.073	0.073	0.000	0.000	0.000	0.000
52	A	62	GLY	0	-0.032	-0.020	17.653	-0.234	-0.234	0.000	0.000	0.000	0.000
53	A	63	ASN	0	0.015	0.003	21.020	-1.028	-1.028	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.079	0.043	14.769	-0.392	-0.392	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.941	0.982	18.907	-15.053	-15.053	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.842	0.905	20.377	-13.288	-13.288	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.047	0.040	21.219	-0.518	-0.518	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.012	-0.007	16.230	-0.036	-0.036	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.890	0.949	21.940	-11.803	-11.803	0.000	0.000	0.000	0.000
60	A	70	ALA	0	-0.023	-0.023	25.117	-0.431	-0.431	0.000	0.000	0.000	0.000
61	A	71	ASN	0	0.049	0.030	23.699	-0.863	-0.863	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.056	-0.020	25.199	-0.310	-0.310	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.045	-0.029	26.895	-0.098	-0.098	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.005	0.000	29.164	-0.231	-0.231	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.042	-0.014	26.769	0.099	0.099	0.000	0.000	0.000	0.000
66	A	76	ALA	0	-0.004	0.017	26.877	-0.068	-0.068	0.000	0.000	0.000	0.000
67	A	77	GLU	-1	-0.889	-0.947	25.000	12.359	12.359	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.052	-0.038	23.956	0.574	0.574	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.004	-0.013	21.343	-0.228	-0.228	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.062	0.032	25.223	-0.095	-0.095	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.831	-0.904	28.493	10.542	10.542	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.019	0.011	25.662	-0.280	-0.280	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.042	-0.019	27.394	-0.291	-0.291	0.000	0.000	0.000	0.000
74	A	84	ILE	0	-0.032	-0.026	30.567	-0.378	-0.378	0.000	0.000	0.000	0.000
75	A	85	ALA	0	-0.027	-0.006	32.212	-0.339	-0.339	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.782	-0.868	30.867	10.351	10.351	0.000	0.000	0.000	0.000
77	A	87	ASN	0	-0.043	-0.005	34.194	-0.147	-0.147	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.056	0.018	35.207	-0.284	-0.284	0.000	0.000	0.000	0.000
79	A	89	PRO	0	0.021	0.018	34.538	0.343	0.343	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.929	-0.966	33.973	8.985	8.985	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.039	-0.006	32.896	0.077	0.077	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.030	-0.031	29.110	0.331	0.331	0.000	0.000	0.000	0.000
83	A	93	ALA	0	-0.005	-0.028	26.627	0.530	0.530	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.001	-0.010	26.957	0.425	0.425	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.018	0.012	28.725	0.318	0.318	0.000	0.000	0.000	0.000
86	A	96	ALA	0	-0.062	-0.029	24.082	0.357	0.357	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.023	-0.001	22.712	0.679	0.679	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.030	0.035	24.811	0.378	0.378	0.000	0.000	0.000	0.000
89	A	99	TRP	0	-0.009	-0.020	25.120	0.255	0.255	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.046	-0.013	17.897	0.510	0.510	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.849	0.920	21.188	-11.170	-11.170	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.832	0.889	23.159	-10.557	-10.557	0.000	0.000	0.000	0.000
93	A	103	ALA	0	-0.030	-0.017	20.282	0.158	0.158	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.020	-0.006	15.748	0.796	0.796	0.000	0.000	0.000	0.000
95	A	105	GLN	0	0.037	0.021	19.919	0.158	0.158	0.000	0.000	0.000	0.000
96	A	106	PHE	0	-0.051	-0.018	20.229	-0.062	-0.062	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.019	-0.023	15.656	0.121	0.121	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.056	0.030	18.702	0.397	0.397	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.021	-0.031	19.785	-0.311	-0.311	0.000	0.000	0.000	0.000
100	A	110	PHE	0	-0.031	-0.033	16.696	-0.271	-0.271	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.015	-0.004	14.526	0.008	0.008	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.909	0.943	18.217	-12.695	-12.695	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.830	0.897	20.729	-12.549	-12.549	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.032	-0.006	16.469	-0.304	-0.304	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.032	-0.015	16.127	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	116	VAL	0	-0.004	0.011	19.333	-0.267	-0.267	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.081	-0.042	22.855	-0.805	-0.805	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.855	-0.922	23.500	12.510	12.510	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.807	0.898	25.511	-11.304	-11.304	0.000	0.000	0.000	0.000
110	A	120	SER	0	0.049	0.019	24.092	0.716	0.716	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.053	0.031	17.604	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.800	-0.902	21.986	11.655	11.655	0.000	0.000	0.000	0.000
113	A	123	GLN	0	-0.006	-0.010	24.566	-0.190	-0.190	0.000	0.000	0.000	0.000
114	A	124	CYS	0	-0.057	-0.016	22.308	-0.192	-0.192	0.000	0.000	0.000	0.000
115	A	125	VAL	0	0.021	0.001	21.544	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	126	THR	0	-0.013	-0.008	23.521	-0.320	-0.320	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.805	-0.882	27.112	10.899	10.899	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.004	0.021	23.539	-0.212	-0.212	0.000	0.000	0.000	0.000
119	A	129	TYR	0	0.014	-0.011	25.523	-0.316	-0.316	0.000	0.000	0.000	0.000
120	A	130	ASN	0	-0.013	-0.014	26.828	-0.459	-0.459	0.000	0.000	0.000	0.000
121	A	131	CYS	0	-0.091	-0.012	27.971	-0.188	-0.188	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.042	-0.011	25.232	0.162	0.162	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.035	0.004	23.533	-0.311	-0.311	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.840	0.930	27.959	-9.985	-9.985	0.000	0.000	0.000	0.000
125	A	135	PRO	0	-0.002	-0.003	30.759	-0.218	-0.218	0.000	0.000	0.000	0.000
126	A	136	CYS	0	-0.024	0.012	29.931	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	137	HIS	0	0.007	0.027	26.300	-0.101	-0.101	0.000	0.000	0.000	0.000
128	A	138	SER	0	0.098	0.050	32.030	-0.212	-0.212	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.060	0.008	34.086	0.204	0.204	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.031	-0.015	34.532	0.105	0.105	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.053	0.021	29.172	0.180	0.180	0.000	0.000	0.000	0.000
132	A	142	GLN	0	0.020	0.019	30.152	0.268	0.268	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.924	0.965	30.920	-8.618	-8.618	0.000	0.000	0.000	0.000
134	A	144	VAL	0	-0.014	0.000	27.491	0.146	0.146	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.016	0.009	23.266	0.400	0.400	0.000	0.000	0.000	0.000
136	A	146	TRP	0	0.005	-0.010	26.744	0.410	0.410	0.000	0.000	0.000	0.000
137	A	147	GLY	0	-0.001	0.006	28.550	0.033	0.033	0.000	0.000	0.000	0.000
138	A	148	GLY	0	0.006	0.000	24.619	0.195	0.195	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.000	-0.011	23.716	0.547	0.547	0.000	0.000	0.000	0.000
140	A	150	LYS	1	0.839	0.912	24.945	-10.983	-10.983	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.062	-0.019	22.704	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.030	-0.004	20.949	0.808	0.808	0.000	0.000	0.000	0.000
143	A	153	PRO	0	-0.040	-0.003	16.736	-0.366	-0.366	0.000	0.000	0.000	0.000
144	A	154	SER	0	0.003	-0.033	19.575	-0.095	-0.095	0.000	0.000	0.000	0.000
145	A	155	ARG	1	0.904	0.950	17.693	-13.711	-13.711	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.819	-0.898	16.179	16.454	16.454	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.903	0.948	14.839	-15.227	-15.227	0.000	0.000	0.000	0.000
148	A	158	PHE	0	-0.002	-0.002	13.577	1.581	1.581	0.000	0.000	0.000	0.000
149	A	159	TYR	0	0.080	0.013	11.899	1.745	1.745	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.945	0.964	10.182	-16.637	-16.637	0.000	0.000	0.000	0.000
151	A	161	LYS	1	0.804	0.920	9.531	-20.665	-20.665	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.058	0.004	7.106	3.326	3.326	0.000	0.000	0.000	0.000
153	A	163	HIS	0	0.046	0.001	4.311	6.000	6.159	0.000	-0.074	-0.085	0.000
154	A	164	PRO	0	0.014	0.010	6.393	-4.118	-4.118	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.827	-0.902	8.978	18.506	18.506	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.005	-0.023	10.564	1.178	1.178	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.015	-0.011	13.166	-0.840	-0.840	0.000	0.000	0.000	0.000
158	A	168	ILE	0	0.002	0.011	6.924	-0.088	-0.088	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.018	0.003	9.191	0.909	0.909	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.833	0.898	10.135	-16.038	-16.038	0.000	0.000	0.000	0.000
161	A	171	ALA	0	0.064	0.037	11.716	-0.355	-0.355	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.782	0.863	6.877	-26.366	-26.366	0.000	0.000	0.000	0.000
163	A	173	ILE	0	-0.017	-0.002	10.098	0.208	0.208	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.833	-0.907	12.453	16.238	16.238	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.746	-0.868	11.004	23.344	23.344	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.018	-0.016	11.059	-0.216	-0.216	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.030	-0.006	12.997	-1.038	-1.038	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.029	0.034	16.300	-0.953	-0.953	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.810	-0.911	14.270	17.013	17.013	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.056	-0.013	15.977	-0.389	-0.389	0.000	0.000	0.000	0.000
171	A	181	HIS	1	0.803	0.912	17.427	-14.197	-14.197	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.788	-0.885	20.937	12.891	12.891	0.000	0.000	0.000	0.000
173	A	183	PRO	0	0.022	0.008	18.558	-0.630	-0.630	0.000	0.000	0.000	0.000
174	A	184	LEU	0	-0.018	0.002	20.344	-0.473	-0.473	0.000	0.000	0.000	0.000
175	A	185	CYS	0	-0.038	-0.029	22.113	-0.686	-0.686	0.000	0.000	0.000	0.000
176	A	186	CYS	0	-0.059	-0.002	24.723	-0.550	-0.550	0.000	0.000	0.000	0.000
177	A	187	ILE	0	0.022	-0.001	21.787	-0.467	-0.467	0.000	0.000	0.000	0.000
178	A	188	VAL	0	-0.026	-0.015	25.540	-0.427	-0.427	0.000	0.000	0.000	0.000
179	A	189	GLN	0	-0.014	0.001	27.873	-0.472	-0.472	0.000	0.000	0.000	0.000
180	A	190	PHE	0	0.017	-0.002	28.780	-0.387	-0.387	0.000	0.000	0.000	0.000
181	A	191	PHE	0	0.016	-0.011	27.383	-0.247	-0.247	0.000	0.000	0.000	0.000
182	A	192	PHE	0	-0.016	-0.005	31.258	-0.219	-0.219	0.000	0.000	0.000	0.000
183	A	193	GLN	0	-0.023	-0.003	33.340	-0.175	-0.175	0.000	0.000	0.000	0.000
184	A	194	ARG	1	0.832	0.909	32.940	-9.428	-9.428	0.000	0.000	0.000	0.000
185	A	195	GLU	-1	-0.956	-0.964	35.701	7.882	7.882	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.024	-0.016	31.832	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	197	GLU	-1	-0.765	-0.832	30.028	11.046	11.046	0.000	0.000	0.000	0.000
188	A	198	ASP	-1	-0.801	-0.892	33.311	9.067	9.067	0.000	0.000	0.000	0.000
189	A	199	GLN	0	-0.080	-0.058	33.311	0.133	0.133	0.000	0.000	0.000	0.000
190	A	200	CYS	0	-0.061	-0.012	28.509	0.230	0.230	0.000	0.000	0.000	0.000
191	A	201	TRP	0	0.002	0.006	30.930	0.170	0.170	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.028	0.016	27.918	0.222	0.222	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.797	-0.851	25.616	12.130	12.130	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.779	-0.872	27.555	10.360	10.360	0.000	0.000	0.000	0.000
195	A	205	VAL	0	0.012	0.011	26.851	0.044	0.044	0.000	0.000	0.000	0.000
196	A	206	TYR	0	-0.059	-0.057	19.139	0.014	0.014	0.000	0.000	0.000	0.000
197	A	207	GLN	0	-0.042	-0.039	25.093	0.551	0.551	0.000	0.000	0.000	0.000
198	A	208	ARG	1	0.791	0.885	27.048	-10.524	-10.524	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.992	0.979	27.387	-10.085	-10.085	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.869	-0.943	26.106	12.339	12.339	0.000	0.000	0.000	0.000
201	A	211	SER	0	0.033	0.021	21.298	-0.040	-0.040	0.000	0.000	0.000	0.000
202	A	212	SER	0	0.046	0.014	21.577	0.893	0.893	0.000	0.000	0.000	0.000
203	A	213	GLU	-1	-0.902	-0.947	23.011	10.390	10.390	0.000	0.000	0.000	0.000
204	A	214	TRP	0	-0.033	-0.049	17.998	-0.245	-0.245	0.000	0.000	0.000	0.000
205	A	215	LEU	0	-0.017	0.003	19.199	-0.035	-0.035	0.000	0.000	0.000	0.000
206	A	216	LYS	1	0.865	0.969	23.290	-11.776	-11.776	0.000	0.000	0.000	0.000

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