FMO DATABASE

FMODB ID: NNG6Q

Calculation Name: 2I3F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

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	-2585530.77502
FMO2-HF: Nuclear repulsion	2503200.93675
FMO2-HF: Total energy	-82329.83827
FMO2-MP2: Total energy	-82572.756469

3D Structure Molmil

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.
-176.488	-185.002	33.171	-13.947	-10.709	0.149

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 : -0.784 / q_NPA : -0.872

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	0.037	0.012	3.908	-7.811	-6.163	-0.001	-0.735	-0.912	0.002
4	A	14	ILE	0	0.005	0.004	2.902	-8.741	-6.976	0.297	-0.835	-1.227	0.007
5	A	15	ILE	0	-0.026	-0.007	5.614	-4.811	-4.811	0.000	0.000	0.000	0.000
6	A	16	VAL	0	0.013	0.011	8.033	-3.646	-3.646	0.000	0.000	0.000	0.000
7	A	17	ILE	0	-0.011	0.002	7.276	-2.490	-2.490	0.000	0.000	0.000	0.000
8	A	18	LEU	0	-0.004	-0.006	7.193	-2.236	-2.236	0.000	0.000	0.000	0.000
9	A	19	TRP	0	0.006	-0.017	10.870	-3.030	-3.030	0.000	0.000	0.000	0.000
10	A	20	LYS	1	0.785	0.893	13.413	-18.962	-18.962	0.000	0.000	0.000	0.000
11	A	21	GLN	0	-0.014	-0.016	12.194	0.058	0.058	0.000	0.000	0.000	0.000
12	A	22	VAL	0	-0.069	-0.007	15.054	-1.021	-1.021	0.000	0.000	0.000	0.000
13	A	23	THR	0	-0.038	-0.034	17.630	-0.698	-0.698	0.000	0.000	0.000	0.000
14	A	24	VAL	0	0.050	0.038	20.629	-0.476	-0.476	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.905	0.949	23.676	-12.925	-12.925	0.000	0.000	0.000	0.000
16	A	26	GLU	-1	-0.881	-0.945	26.895	10.050	10.050	0.000	0.000	0.000	0.000
17	A	27	ASP	-1	-0.857	-0.910	30.190	9.865	9.865	0.000	0.000	0.000	0.000
18	A	28	GLY	0	0.002	0.011	28.759	-0.100	-0.100	0.000	0.000	0.000	0.000
19	A	29	LYS	1	0.793	0.882	27.064	-10.215	-10.215	0.000	0.000	0.000	0.000
20	A	30	VAL	0	-0.015	-0.017	20.824	0.379	0.379	0.000	0.000	0.000	0.000
21	A	31	PRO	0	0.019	0.020	19.683	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	32	LEU	0	0.018	-0.002	19.841	0.995	0.995	0.000	0.000	0.000	0.000
23	A	33	GLU	-1	-0.777	-0.887	18.015	17.176	17.176	0.000	0.000	0.000	0.000
24	A	34	PRO	0	-0.019	-0.007	15.235	1.402	1.402	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.038	0.021	14.665	1.612	1.612	0.000	0.000	0.000	0.000
26	A	36	LEU	0	0.005	-0.007	15.436	1.110	1.110	0.000	0.000	0.000	0.000
27	A	37	THR	0	-0.032	-0.020	10.645	1.423	1.423	0.000	0.000	0.000	0.000
28	A	38	ALA	0	-0.001	-0.008	10.777	2.781	2.781	0.000	0.000	0.000	0.000
29	A	39	ALA	0	0.005	-0.001	11.468	1.514	1.514	0.000	0.000	0.000	0.000
30	A	40	LYS	1	0.887	0.929	7.389	-37.493	-37.493	0.000	0.000	0.000	0.000
31	A	41	GLU	-1	-0.796	-0.874	5.226	55.373	55.450	-0.001	0.000	-0.075	0.000
32	A	42	VAL	0	0.019	0.015	8.734	2.088	2.088	0.000	0.000	0.000	0.000
33	A	43	LEU	0	-0.037	-0.028	10.835	-1.215	-1.215	0.000	0.000	0.000	0.000
34	A	44	ARG	1	0.771	0.846	1.699	-126.685	-138.905	32.876	-12.279	-8.376	0.139
35	A	45	VAL	0	0.020	0.011	8.534	-1.084	-1.084	0.000	0.000	0.000	0.000
36	A	46	VAL	0	-0.028	-0.010	11.490	-2.163	-2.163	0.000	0.000	0.000	0.000
37	A	47	ASP	-1	-0.824	-0.897	10.140	25.020	25.020	0.000	0.000	0.000	0.000
38	A	48	ALA	0	0.013	0.005	10.401	-1.149	-1.149	0.000	0.000	0.000	0.000
39	A	49	PHE	0	0.016	0.025	12.021	-1.710	-1.710	0.000	0.000	0.000	0.000
40	A	50	GLY	0	0.011	-0.002	15.491	-0.533	-0.533	0.000	0.000	0.000	0.000
41	A	51	SER	0	0.015	-0.004	16.333	-0.236	-0.236	0.000	0.000	0.000	0.000
42	A	52	GLY	0	0.005	0.012	19.407	-0.554	-0.554	0.000	0.000	0.000	0.000
43	A	53	PHE	0	0.036	0.005	16.669	-0.516	-0.516	0.000	0.000	0.000	0.000
44	A	54	ARG	1	0.956	0.985	19.155	-12.886	-12.886	0.000	0.000	0.000	0.000
45	A	55	ILE	0	-0.005	0.000	20.514	0.165	0.165	0.000	0.000	0.000	0.000
46	A	56	VAL	0	0.067	0.035	17.930	-0.051	-0.051	0.000	0.000	0.000	0.000
47	A	57	LYS	1	0.839	0.908	12.979	-23.320	-23.320	0.000	0.000	0.000	0.000
48	A	58	ASN	0	-0.029	-0.035	17.543	0.866	0.866	0.000	0.000	0.000	0.000
49	A	59	ASP	-1	-0.825	-0.908	20.511	13.485	13.485	0.000	0.000	0.000	0.000
50	A	60	ILE	0	-0.024	-0.004	15.085	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	61	ALA	0	0.025	0.007	15.992	0.098	0.098	0.000	0.000	0.000	0.000
52	A	62	GLY	0	-0.017	-0.007	17.169	-0.333	-0.333	0.000	0.000	0.000	0.000
53	A	63	ASN	0	-0.005	-0.011	20.767	-1.140	-1.140	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.068	0.046	14.689	-0.469	-0.469	0.000	0.000	0.000	0.000
55	A	65	LYS	1	0.937	0.973	18.804	-15.229	-15.229	0.000	0.000	0.000	0.000
56	A	66	LYS	1	0.817	0.902	20.301	-13.585	-13.585	0.000	0.000	0.000	0.000
57	A	67	LEU	0	0.045	0.023	21.132	-0.484	-0.484	0.000	0.000	0.000	0.000
58	A	68	TYR	0	-0.031	-0.036	16.180	0.004	0.004	0.000	0.000	0.000	0.000
59	A	69	ARG	1	0.885	0.945	21.781	-11.748	-11.748	0.000	0.000	0.000	0.000
60	A	70	ALA	0	-0.016	-0.009	24.964	-0.423	-0.423	0.000	0.000	0.000	0.000
61	A	71	ASN	0	0.061	0.032	23.481	-0.885	-0.885	0.000	0.000	0.000	0.000
62	A	72	GLN	0	-0.060	-0.026	25.210	-0.209	-0.209	0.000	0.000	0.000	0.000
63	A	73	THR	0	-0.045	-0.027	26.939	-0.128	-0.128	0.000	0.000	0.000	0.000
64	A	74	VAL	0	-0.004	0.004	29.077	-0.300	-0.300	0.000	0.000	0.000	0.000
65	A	75	HIS	0	-0.056	-0.025	26.605	0.097	0.097	0.000	0.000	0.000	0.000
66	A	76	ALA	0	0.017	0.029	26.899	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	77	GLU	-1	-0.905	-0.943	24.838	12.530	12.530	0.000	0.000	0.000	0.000
68	A	78	THR	0	-0.077	-0.060	23.772	0.665	0.665	0.000	0.000	0.000	0.000
69	A	79	LEU	0	-0.003	-0.011	21.294	-0.230	-0.230	0.000	0.000	0.000	0.000
70	A	80	GLN	0	0.050	0.018	25.256	-0.136	-0.136	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.791	-0.884	28.440	10.742	10.742	0.000	0.000	0.000	0.000
72	A	82	LEU	0	0.036	0.022	25.623	-0.308	-0.308	0.000	0.000	0.000	0.000
73	A	83	ILE	0	-0.026	-0.017	27.194	-0.272	-0.272	0.000	0.000	0.000	0.000
74	A	84	ILE	0	-0.029	-0.008	30.561	-0.393	-0.393	0.000	0.000	0.000	0.000
75	A	85	ALA	0	-0.027	-0.010	31.979	-0.320	-0.320	0.000	0.000	0.000	0.000
76	A	86	GLU	-1	-0.767	-0.868	30.527	10.522	10.522	0.000	0.000	0.000	0.000
77	A	87	ASN	0	-0.038	-0.004	33.965	-0.088	-0.088	0.000	0.000	0.000	0.000
78	A	88	SER	0	0.053	0.031	35.019	-0.293	-0.293	0.000	0.000	0.000	0.000
79	A	89	PRO	0	0.041	0.018	34.111	0.346	0.346	0.000	0.000	0.000	0.000
80	A	90	ASP	-1	-0.937	-0.971	33.257	9.096	9.096	0.000	0.000	0.000	0.000
81	A	91	GLY	0	-0.033	-0.004	32.361	0.060	0.060	0.000	0.000	0.000	0.000
82	A	92	LEU	0	-0.048	-0.035	28.809	0.329	0.329	0.000	0.000	0.000	0.000
83	A	93	ALA	0	-0.002	-0.025	26.161	0.558	0.558	0.000	0.000	0.000	0.000
84	A	94	THR	0	-0.021	-0.020	26.535	0.435	0.435	0.000	0.000	0.000	0.000
85	A	95	VAL	0	0.029	0.013	28.404	0.302	0.302	0.000	0.000	0.000	0.000
86	A	96	ALA	0	-0.059	-0.024	23.781	0.338	0.338	0.000	0.000	0.000	0.000
87	A	97	LEU	0	0.011	-0.005	22.480	0.655	0.655	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.029	0.030	24.571	0.374	0.374	0.000	0.000	0.000	0.000
89	A	99	TRP	0	-0.016	-0.016	24.793	0.256	0.256	0.000	0.000	0.000	0.000
90	A	100	LEU	0	-0.043	-0.012	17.659	0.466	0.466	0.000	0.000	0.000	0.000
91	A	101	LYS	1	0.854	0.924	20.918	-11.273	-11.273	0.000	0.000	0.000	0.000
92	A	102	ARG	1	0.802	0.865	23.090	-10.644	-10.644	0.000	0.000	0.000	0.000
93	A	103	ALA	0	-0.018	-0.020	20.145	0.130	0.130	0.000	0.000	0.000	0.000
94	A	104	PHE	0	0.006	-0.007	15.607	0.900	0.900	0.000	0.000	0.000	0.000
95	A	105	GLN	0	0.035	0.017	19.785	0.271	0.271	0.000	0.000	0.000	0.000
96	A	106	PHE	0	-0.051	-0.016	19.946	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	107	ILE	0	-0.017	-0.020	15.394	0.069	0.069	0.000	0.000	0.000	0.000
98	A	108	ALA	0	0.062	0.031	18.542	0.408	0.408	0.000	0.000	0.000	0.000
99	A	109	SER	0	-0.033	-0.043	19.855	-0.314	-0.314	0.000	0.000	0.000	0.000
100	A	110	PHE	0	-0.039	-0.033	16.572	-0.250	-0.250	0.000	0.000	0.000	0.000
101	A	111	LEU	0	0.017	0.001	14.336	0.007	0.007	0.000	0.000	0.000	0.000
102	A	112	ARG	1	0.905	0.937	18.211	-12.837	-12.837	0.000	0.000	0.000	0.000
103	A	113	ARG	1	0.819	0.899	20.999	-12.637	-12.637	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.007	0.007	16.386	-0.320	-0.320	0.000	0.000	0.000	0.000
105	A	115	VAL	0	-0.042	-0.016	16.251	0.259	0.259	0.000	0.000	0.000	0.000
106	A	116	VAL	0	0.010	0.012	19.466	-0.233	-0.233	0.000	0.000	0.000	0.000
107	A	117	THR	0	-0.062	-0.037	23.058	-0.902	-0.902	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.861	-0.931	23.477	12.654	12.654	0.000	0.000	0.000	0.000
109	A	119	LYS	1	0.807	0.906	25.287	-11.408	-11.408	0.000	0.000	0.000	0.000
110	A	120	SER	0	0.059	0.032	23.997	0.669	0.669	0.000	0.000	0.000	0.000
111	A	121	LEU	0	0.037	0.022	17.433	-0.035	-0.035	0.000	0.000	0.000	0.000
112	A	122	GLU	-1	-0.798	-0.896	21.861	11.752	11.752	0.000	0.000	0.000	0.000
113	A	123	GLN	0	0.013	0.010	24.595	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	124	CYS	0	-0.060	-0.013	22.054	-0.167	-0.167	0.000	0.000	0.000	0.000
115	A	125	VAL	0	0.021	0.002	21.437	0.001	0.001	0.000	0.000	0.000	0.000
116	A	126	THR	0	0.008	-0.010	23.323	-0.309	-0.309	0.000	0.000	0.000	0.000
117	A	127	GLU	-1	-0.798	-0.875	27.082	10.990	10.990	0.000	0.000	0.000	0.000
118	A	128	ALA	0	0.008	0.030	23.459	-0.243	-0.243	0.000	0.000	0.000	0.000
119	A	129	TYR	0	0.012	-0.003	25.476	-0.409	-0.409	0.000	0.000	0.000	0.000
120	A	130	ASN	0	-0.047	-0.047	26.626	-0.577	-0.577	0.000	0.000	0.000	0.000
121	A	131	CYS	0	-0.077	-0.007	28.218	-0.242	-0.242	0.000	0.000	0.000	0.000
122	A	132	THR	0	0.030	-0.028	25.035	0.192	0.192	0.000	0.000	0.000	0.000
123	A	133	LEU	0	0.043	0.010	23.213	-0.281	-0.281	0.000	0.000	0.000	0.000
124	A	134	ARG	1	0.809	0.915	27.485	-10.076	-10.076	0.000	0.000	0.000	0.000
125	A	135	PRO	0	-0.014	-0.009	30.338	-0.249	-0.249	0.000	0.000	0.000	0.000
126	A	136	CYS	0	-0.015	0.020	29.484	-0.129	-0.129	0.000	0.000	0.000	0.000
127	A	137	HIS	0	0.015	0.022	25.719	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	138	SER	0	0.085	0.039	31.482	-0.196	-0.196	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.044	0.008	33.736	0.215	0.215	0.000	0.000	0.000	0.000
130	A	140	VAL	0	-0.017	0.002	33.999	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	141	ILE	0	0.056	0.022	28.762	0.190	0.190	0.000	0.000	0.000	0.000
132	A	142	GLN	0	0.054	0.035	29.666	0.264	0.264	0.000	0.000	0.000	0.000
133	A	143	LYS	1	0.896	0.951	30.559	-8.739	-8.739	0.000	0.000	0.000	0.000
134	A	144	VAL	0	-0.005	0.003	27.124	0.148	0.148	0.000	0.000	0.000	0.000
135	A	145	PHE	0	0.013	0.011	23.064	0.433	0.433	0.000	0.000	0.000	0.000
136	A	146	TRP	0	-0.004	-0.017	26.320	0.449	0.449	0.000	0.000	0.000	0.000
137	A	147	GLY	0	0.003	0.004	28.352	0.027	0.027	0.000	0.000	0.000	0.000
138	A	148	GLY	0	-0.004	-0.002	24.337	0.198	0.198	0.000	0.000	0.000	0.000
139	A	149	VAL	0	0.006	-0.013	23.498	0.561	0.561	0.000	0.000	0.000	0.000
140	A	150	LYS	1	0.815	0.891	24.858	-11.113	-11.113	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.045	-0.013	22.363	-0.101	-0.101	0.000	0.000	0.000	0.000
142	A	152	ALA	0	-0.013	0.002	20.916	0.836	0.836	0.000	0.000	0.000	0.000
143	A	153	PRO	0	-0.058	-0.005	16.589	-0.416	-0.416	0.000	0.000	0.000	0.000
144	A	154	SER	0	0.003	-0.033	19.299	-0.110	-0.110	0.000	0.000	0.000	0.000
145	A	155	ARG	1	0.898	0.939	17.370	-13.779	-13.779	0.000	0.000	0.000	0.000
146	A	156	GLU	-1	-0.796	-0.887	15.710	16.858	16.858	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.902	0.960	15.121	-16.087	-16.087	0.000	0.000	0.000	0.000
148	A	158	PHE	0	0.007	-0.006	13.368	1.528	1.528	0.000	0.000	0.000	0.000
149	A	159	TYR	0	0.055	0.001	11.577	2.076	2.076	0.000	0.000	0.000	0.000
150	A	160	ARG	1	0.895	0.937	9.834	-17.002	-17.002	0.000	0.000	0.000	0.000
151	A	161	LYS	1	0.768	0.910	9.125	-22.282	-22.282	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.044	0.003	6.539	3.788	3.788	0.000	0.000	0.000	0.000
153	A	163	HIS	0	0.038	-0.001	4.238	6.187	6.403	0.000	-0.098	-0.119	0.001
154	A	164	PRO	0	0.021	0.007	6.264	-4.153	-4.153	0.000	0.000	0.000	0.000
155	A	165	ASP	-1	-0.797	-0.879	8.992	18.733	18.733	0.000	0.000	0.000	0.000
156	A	166	LEU	0	-0.016	-0.015	10.538	1.302	1.302	0.000	0.000	0.000	0.000
157	A	167	ASN	0	-0.042	-0.027	13.207	-0.811	-0.811	0.000	0.000	0.000	0.000
158	A	168	ILE	0	0.015	0.006	7.323	0.189	0.189	0.000	0.000	0.000	0.000
159	A	169	ALA	0	-0.027	-0.007	9.059	1.230	1.230	0.000	0.000	0.000	0.000
160	A	170	LYS	1	0.819	0.896	9.988	-16.197	-16.197	0.000	0.000	0.000	0.000
161	A	171	ALA	0	0.068	0.036	11.861	-0.241	-0.241	0.000	0.000	0.000	0.000
162	A	172	LYS	1	0.774	0.860	6.991	-26.792	-26.792	0.000	0.000	0.000	0.000
163	A	173	ILE	0	-0.018	-0.007	10.247	0.425	0.425	0.000	0.000	0.000	0.000
164	A	174	GLU	-1	-0.832	-0.907	12.656	16.406	16.406	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.747	-0.869	11.076	23.802	23.802	0.000	0.000	0.000	0.000
166	A	176	PHE	0	-0.016	-0.012	11.268	-0.276	-0.276	0.000	0.000	0.000	0.000
167	A	177	LEU	0	-0.029	-0.002	13.151	-1.069	-1.069	0.000	0.000	0.000	0.000
168	A	178	ILE	0	0.013	0.028	16.567	-1.037	-1.037	0.000	0.000	0.000	0.000
169	A	179	GLU	-1	-0.789	-0.891	14.651	16.941	16.941	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.057	-0.020	15.840	-0.420	-0.420	0.000	0.000	0.000	0.000
171	A	181	HIS	1	0.805	0.910	17.326	-14.319	-14.319	0.000	0.000	0.000	0.000
172	A	182	ASP	-1	-0.795	-0.880	21.023	12.936	12.936	0.000	0.000	0.000	0.000
173	A	183	PRO	0	0.021	0.003	18.656	-0.652	-0.652	0.000	0.000	0.000	0.000
174	A	184	LEU	0	-0.003	0.006	20.189	-0.451	-0.451	0.000	0.000	0.000	0.000
175	A	185	CYS	0	-0.031	-0.029	22.056	-0.687	-0.687	0.000	0.000	0.000	0.000
176	A	186	CYS	0	-0.065	-0.005	24.729	-0.575	-0.575	0.000	0.000	0.000	0.000
177	A	187	ILE	0	0.021	0.005	21.647	-0.465	-0.465	0.000	0.000	0.000	0.000
178	A	188	VAL	0	-0.029	-0.018	25.443	-0.416	-0.416	0.000	0.000	0.000	0.000
179	A	189	GLN	0	-0.018	0.000	27.820	-0.540	-0.540	0.000	0.000	0.000	0.000
180	A	190	PHE	0	0.035	0.013	28.784	-0.357	-0.357	0.000	0.000	0.000	0.000
181	A	191	PHE	0	0.011	-0.018	27.348	-0.223	-0.223	0.000	0.000	0.000	0.000
182	A	192	PHE	0	-0.034	-0.016	30.992	-0.240	-0.240	0.000	0.000	0.000	0.000
183	A	193	GLN	0	-0.039	-0.024	33.158	-0.136	-0.136	0.000	0.000	0.000	0.000
184	A	194	ARG	1	0.799	0.900	32.727	-9.510	-9.510	0.000	0.000	0.000	0.000
185	A	195	GLU	-1	-0.947	-0.962	35.428	7.942	7.942	0.000	0.000	0.000	0.000
186	A	196	LEU	0	-0.019	-0.006	31.447	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	197	GLU	-1	-0.740	-0.836	29.731	11.264	11.264	0.000	0.000	0.000	0.000
188	A	198	ASP	-1	-0.794	-0.888	33.008	9.235	9.235	0.000	0.000	0.000	0.000
189	A	199	GLN	0	-0.054	-0.037	32.693	0.143	0.143	0.000	0.000	0.000	0.000
190	A	200	CYS	0	-0.093	-0.022	27.899	0.231	0.231	0.000	0.000	0.000	0.000
191	A	201	TRP	0	0.034	0.020	29.954	0.305	0.305	0.000	0.000	0.000	0.000
192	A	202	GLY	0	0.042	0.033	27.802	0.223	0.223	0.000	0.000	0.000	0.000
193	A	203	ASP	-1	-0.776	-0.847	25.621	12.320	12.320	0.000	0.000	0.000	0.000
194	A	204	GLU	-1	-0.782	-0.861	27.612	10.477	10.477	0.000	0.000	0.000	0.000
195	A	205	VAL	0	0.016	0.010	26.970	0.126	0.126	0.000	0.000	0.000	0.000
196	A	206	TYR	0	-0.070	-0.059	19.330	0.000	0.000	0.000	0.000	0.000	0.000
197	A	207	GLN	0	-0.013	-0.023	25.335	0.502	0.502	0.000	0.000	0.000	0.000
198	A	208	ARG	1	0.759	0.856	27.457	-10.666	-10.666	0.000	0.000	0.000	0.000
199	A	209	LYS	1	0.987	0.981	27.548	-10.315	-10.315	0.000	0.000	0.000	0.000
200	A	210	ASP	-1	-0.791	-0.888	25.722	12.463	12.463	0.000	0.000	0.000	0.000
201	A	211	SER	0	0.039	0.023	21.393	-0.055	-0.055	0.000	0.000	0.000	0.000
202	A	212	SER	0	0.026	0.004	21.709	0.925	0.925	0.000	0.000	0.000	0.000
203	A	213	GLU	-1	-0.886	-0.940	23.310	10.444	10.444	0.000	0.000	0.000	0.000
204	A	214	TRP	0	-0.028	-0.045	18.219	-0.248	-0.248	0.000	0.000	0.000	0.000
205	A	215	LEU	0	0.002	0.008	19.572	0.096	0.096	0.000	0.000	0.000	0.000
206	A	216	LYS	1	0.774	0.912	23.716	-11.900	-11.900	0.000	0.000	0.000	0.000

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