FMO DATABASE

FMODB ID: 2NKLR

Calculation Name: 3HNR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HNR

Chain ID: A

ChEMBL ID:

UniProt ID: Q6HDF0

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2246580.494477
FMO2-HF: Nuclear repulsion	2169668.33203
FMO2-HF: Total energy	-76912.162446
FMO2-MP2: Total energy	-77139.555564

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:24:ASP)

Summations of interaction energy for fragment #1(A:24: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.
19.525	23.124	0.069	-1.451	-2.217	0.006

Interaction energy analysis for fragmet #1(A:24:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.890 / q_NPA : -0.957

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	26	GLN	0	-0.037	-0.032	3.748	-14.699	-12.436	0.017	-1.062	-1.218	0.005
4	A	27	TYR	0	-0.008	-0.042	3.268	-5.482	-4.464	0.054	-0.361	-0.712	0.001
5	A	28	LYS	1	0.844	0.929	4.969	-35.218	-34.986	-0.001	-0.024	-0.206	0.000
6	A	29	GLU	-1	-0.848	-0.936	6.125	24.162	24.162	0.000	0.000	0.000	0.000
7	A	30	VAL	0	-0.014	0.023	7.512	-2.705	-2.705	0.000	0.000	0.000	0.000
8	A	31	PHE	0	0.030	0.017	4.571	-2.476	-2.390	-0.001	-0.004	-0.081	0.000
9	A	32	ALA	0	-0.026	-0.005	8.170	0.042	0.042	0.000	0.000	0.000	0.000
10	A	33	HIS	0	-0.038	-0.031	10.372	-1.401	-1.401	0.000	0.000	0.000	0.000
11	A	34	TYR	0	0.020	0.034	9.799	-1.311	-1.311	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.819	-0.920	11.896	19.061	19.061	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.823	-0.910	14.461	17.593	17.593	0.000	0.000	0.000	0.000
14	A	37	ILE	0	-0.027	-0.021	13.356	-1.260	-1.260	0.000	0.000	0.000	0.000
15	A	38	LEU	0	-0.042	-0.015	14.244	-0.970	-0.970	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.807	-0.911	17.429	14.095	14.095	0.000	0.000	0.000	0.000
17	A	40	ASP	-1	-0.850	-0.903	19.930	12.388	12.388	0.000	0.000	0.000	0.000
18	A	41	VAL	0	0.014	-0.003	19.625	-0.719	-0.719	0.000	0.000	0.000	0.000
19	A	42	VAL	0	-0.003	-0.001	21.121	-0.692	-0.692	0.000	0.000	0.000	0.000
20	A	43	ASN	0	-0.073	-0.037	23.442	-1.040	-1.040	0.000	0.000	0.000	0.000
21	A	44	LYS	1	0.797	0.915	23.817	-12.912	-12.912	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.010	-0.003	25.710	-0.509	-0.509	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.016	-0.028	27.685	-0.145	-0.145	0.000	0.000	0.000	0.000
24	A	47	GLY	0	0.014	0.010	31.039	0.019	0.019	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.059	-0.025	31.490	0.302	0.302	0.000	0.000	0.000	0.000
26	A	49	VAL	0	0.036	0.010	25.603	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	50	LEU	0	-0.018	-0.007	27.591	-0.030	-0.030	0.000	0.000	0.000	0.000
28	A	51	GLU	-1	-0.780	-0.884	20.049	14.305	14.305	0.000	0.000	0.000	0.000
29	A	52	PHE	0	-0.001	-0.015	22.660	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	53	GLY	0	-0.011	-0.002	18.892	0.422	0.422	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.026	-0.002	17.559	0.705	0.705	0.000	0.000	0.000	0.000
32	A	55	GLY	0	0.067	0.034	15.081	0.847	0.847	0.000	0.000	0.000	0.000
33	A	56	THR	0	-0.029	-0.032	12.618	-0.724	-0.724	0.000	0.000	0.000	0.000
34	A	57	GLY	0	0.060	0.025	15.491	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	58	ASN	0	-0.026	-0.015	11.611	-1.242	-1.242	0.000	0.000	0.000	0.000
36	A	59	LEU	0	0.062	0.032	15.971	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	60	THR	0	0.017	-0.031	18.335	-0.394	-0.394	0.000	0.000	0.000	0.000
38	A	61	ASN	0	-0.032	-0.011	18.204	-1.180	-1.180	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.795	0.896	16.880	-17.394	-17.394	0.000	0.000	0.000	0.000
40	A	63	LEU	0	0.011	0.009	21.136	-0.616	-0.616	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.017	-0.011	23.941	-0.557	-0.557	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.045	-0.016	21.526	-0.458	-0.458	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.029	0.000	25.243	-0.365	-0.365	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.028	-0.013	26.945	-0.369	-0.369	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.796	0.903	27.039	-11.190	-11.190	0.000	0.000	0.000	0.000
46	A	69	THR	0	0.006	0.008	29.168	0.123	0.123	0.000	0.000	0.000	0.000
47	A	70	VAL	0	-0.011	-0.005	24.519	0.046	0.046	0.000	0.000	0.000	0.000
48	A	71	TYR	0	-0.037	-0.030	27.760	-0.207	-0.207	0.000	0.000	0.000	0.000
49	A	72	GLY	0	0.011	0.012	24.379	0.203	0.203	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.042	-0.009	24.004	-0.387	-0.387	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.805	-0.917	18.718	15.863	15.863	0.000	0.000	0.000	0.000
52	A	75	PRO	0	0.063	0.048	21.136	-0.251	-0.251	0.000	0.000	0.000	0.000
53	A	76	SER	0	0.024	0.006	17.551	-0.420	-0.420	0.000	0.000	0.000	0.000
54	A	77	ARG	1	0.841	0.865	20.506	-10.873	-10.873	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.946	-0.969	15.175	17.808	17.808	0.000	0.000	0.000	0.000
56	A	79	MET	0	-0.008	0.002	13.357	0.586	0.586	0.000	0.000	0.000	0.000
57	A	80	ARG	1	0.831	0.892	17.719	-12.099	-12.099	0.000	0.000	0.000	0.000
58	A	81	MET	0	-0.050	-0.009	20.516	-0.516	-0.516	0.000	0.000	0.000	0.000
59	A	82	ILE	0	0.015	0.006	14.332	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.004	0.009	18.173	0.094	0.094	0.000	0.000	0.000	0.000
61	A	84	LYS	1	0.831	0.918	19.455	-11.828	-11.828	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.883	-0.930	20.068	12.274	12.274	0.000	0.000	0.000	0.000
63	A	86	LYS	1	0.801	0.887	14.021	-19.691	-19.691	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.031	0.005	20.302	-0.200	-0.200	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.004	-0.001	22.775	-0.274	-0.274	0.000	0.000	0.000	0.000
66	A	89	LYS	1	0.846	0.898	24.591	-12.213	-12.213	0.000	0.000	0.000	0.000
67	A	90	GLU	-1	-0.939	-0.966	28.670	9.121	9.121	0.000	0.000	0.000	0.000
68	A	91	PHE	0	-0.016	-0.006	23.279	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	92	SER	0	0.008	0.008	27.980	0.090	0.090	0.000	0.000	0.000	0.000
70	A	93	ILE	0	0.007	0.005	21.791	0.186	0.186	0.000	0.000	0.000	0.000
71	A	94	THR	0	-0.051	-0.038	26.450	0.052	0.052	0.000	0.000	0.000	0.000
72	A	95	GLU	-1	-0.782	-0.841	25.664	11.685	11.685	0.000	0.000	0.000	0.000
73	A	96	GLY	0	0.057	0.032	26.803	-0.047	-0.047	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.778	-0.887	24.705	11.351	11.351	0.000	0.000	0.000	0.000
75	A	98	PHE	0	0.035	-0.003	20.325	-0.323	-0.323	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.017	0.010	25.969	-0.375	-0.375	0.000	0.000	0.000	0.000
77	A	100	SER	0	-0.061	-0.050	28.831	-0.619	-0.619	0.000	0.000	0.000	0.000
78	A	101	PHE	0	-0.031	-0.003	28.716	0.227	0.227	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.859	-0.914	30.661	9.115	9.115	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.002	-0.011	31.913	0.259	0.259	0.000	0.000	0.000	0.000
81	A	104	PRO	0	-0.025	-0.006	31.272	-0.242	-0.242	0.000	0.000	0.000	0.000
82	A	105	THR	0	0.003	-0.005	34.295	-0.216	-0.216	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.042	-0.014	36.331	-0.246	-0.246	0.000	0.000	0.000	0.000
84	A	107	ILE	0	-0.030	-0.016	31.083	0.154	0.154	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.819	-0.885	33.103	8.500	8.500	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.100	-0.064	28.041	0.165	0.165	0.000	0.000	0.000	0.000
87	A	110	ILE	0	0.013	0.017	26.784	0.073	0.073	0.000	0.000	0.000	0.000
88	A	111	VAL	0	0.022	-0.004	22.691	0.095	0.095	0.000	0.000	0.000	0.000
89	A	112	SER	0	0.025	0.008	19.920	0.124	0.124	0.000	0.000	0.000	0.000
90	A	113	THR	0	0.010	-0.003	15.347	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	114	TYR	0	-0.058	-0.052	10.850	0.469	0.469	0.000	0.000	0.000	0.000
92	A	115	ALA	0	0.034	0.023	14.282	0.494	0.494	0.000	0.000	0.000	0.000
93	A	116	PHE	0	0.042	0.018	17.045	-0.571	-0.571	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.793	0.867	13.560	-18.905	-18.905	0.000	0.000	0.000	0.000
95	A	118	HIS	0	-0.037	-0.009	14.522	0.472	0.472	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.031	0.006	19.178	-0.485	-0.485	0.000	0.000	0.000	0.000
97	A	120	THR	0	0.016	-0.024	22.742	0.108	0.108	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.752	-0.858	24.597	11.744	11.744	0.000	0.000	0.000	0.000
99	A	122	ASP	-1	-0.915	-0.952	26.705	9.440	9.440	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.832	-0.885	25.861	11.023	11.023	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.753	0.857	21.734	-12.938	-12.938	0.000	0.000	0.000	0.000
102	A	125	ASN	0	0.028	0.005	27.016	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	126	VAL	0	-0.016	-0.006	30.712	-0.245	-0.245	0.000	0.000	0.000	0.000
104	A	127	ALA	0	-0.010	0.002	27.727	-0.195	-0.195	0.000	0.000	0.000	0.000
105	A	128	ILE	0	0.007	-0.002	27.037	-0.179	-0.179	0.000	0.000	0.000	0.000
106	A	129	ALA	0	0.025	0.020	30.805	-0.248	-0.248	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.844	0.914	32.327	-9.326	-9.326	0.000	0.000	0.000	0.000
108	A	131	TYR	0	-0.008	-0.034	26.953	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	132	SER	0	0.009	-0.011	32.646	-0.189	-0.189	0.000	0.000	0.000	0.000
110	A	133	GLN	0	-0.095	-0.044	35.689	-0.202	-0.202	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.047	-0.024	33.507	-0.233	-0.233	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.007	0.025	31.420	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	136	ASN	0	0.018	-0.003	35.848	-0.370	-0.370	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.858	0.909	37.553	-7.005	-7.005	0.000	0.000	0.000	0.000
115	A	138	GLY	0	-0.043	-0.018	37.225	-0.049	-0.049	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.022	0.022	34.563	0.190	0.190	0.000	0.000	0.000	0.000
117	A	140	LYS	1	0.779	0.856	29.615	-10.249	-10.249	0.000	0.000	0.000	0.000
118	A	141	ILE	0	-0.008	0.023	26.296	0.064	0.064	0.000	0.000	0.000	0.000
119	A	142	VAL	0	-0.003	0.004	23.425	-0.040	-0.040	0.000	0.000	0.000	0.000
120	A	143	PHE	0	0.007	0.019	21.623	0.354	0.354	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.034	0.021	17.505	-0.104	-0.104	0.000	0.000	0.000	0.000
122	A	145	ASP	-1	-0.745	-0.864	15.559	18.229	18.229	0.000	0.000	0.000	0.000
123	A	146	THR	0	-0.026	-0.012	12.671	-0.103	-0.103	0.000	0.000	0.000	0.000
124	A	147	ILE	0	-0.047	-0.007	15.750	-0.711	-0.711	0.000	0.000	0.000	0.000
125	A	148	PHE	0	0.024	0.015	15.491	0.291	0.291	0.000	0.000	0.000	0.000
126	A	149	ALA	0	0.026	0.011	21.011	-0.503	-0.503	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.833	-0.935	24.078	11.316	11.316	0.000	0.000	0.000	0.000
128	A	151	GLN	0	-0.005	-0.019	23.701	0.258	0.258	0.000	0.000	0.000	0.000
129	A	152	ASP	-1	-0.803	-0.860	23.664	12.470	12.470	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.007	-0.011	21.636	0.593	0.593	0.000	0.000	0.000	0.000
131	A	154	TYR	0	-0.050	-0.017	18.044	0.649	0.649	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.778	-0.899	18.847	13.593	13.593	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.773	0.866	20.048	-12.036	-12.036	0.000	0.000	0.000	0.000
134	A	157	THR	0	-0.036	-0.020	14.469	0.804	0.804	0.000	0.000	0.000	0.000
135	A	158	VAL	0	0.030	0.012	15.199	1.239	1.239	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.888	-0.926	16.041	15.837	15.837	0.000	0.000	0.000	0.000
137	A	160	ALA	0	-0.027	-0.018	15.535	0.529	0.529	0.000	0.000	0.000	0.000
138	A	161	ALA	0	-0.031	-0.010	11.727	1.264	1.264	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.911	0.935	12.929	-14.412	-14.412	0.000	0.000	0.000	0.000
140	A	163	GLN	0	-0.101	-0.041	15.447	-0.553	-0.553	0.000	0.000	0.000	0.000
141	A	164	ARG	1	0.879	0.954	11.262	-23.480	-23.480	0.000	0.000	0.000	0.000
142	A	165	GLY	0	0.022	0.010	10.886	-0.656	-0.656	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.049	-0.019	8.566	2.611	2.611	0.000	0.000	0.000	0.000
144	A	167	HIS	0	0.087	0.029	9.591	-1.176	-1.176	0.000	0.000	0.000	0.000
145	A	168	GLN	0	0.029	0.028	7.298	0.110	0.110	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.040	0.027	7.642	-1.486	-1.486	0.000	0.000	0.000	0.000
147	A	170	ALA	0	0.007	-0.003	9.202	-1.749	-1.749	0.000	0.000	0.000	0.000
148	A	171	ASN	0	-0.009	-0.001	12.221	-1.936	-1.936	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.808	-0.845	9.600	22.571	22.571	0.000	0.000	0.000	0.000
150	A	173	LEU	0	0.001	-0.011	12.265	-1.228	-1.228	0.000	0.000	0.000	0.000
151	A	174	GLN	0	-0.044	-0.009	14.475	-0.871	-0.871	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.057	-0.029	15.302	-0.875	-0.875	0.000	0.000	0.000	0.000
153	A	176	GLU	-1	-0.807	-0.905	13.939	16.095	16.095	0.000	0.000	0.000	0.000
154	A	177	TYR	0	0.006	0.019	16.861	-0.337	-0.337	0.000	0.000	0.000	0.000
155	A	178	TYR	0	-0.097	-0.073	12.274	-0.519	-0.519	0.000	0.000	0.000	0.000
156	A	179	THR	0	-0.030	-0.050	18.859	-0.594	-0.594	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.862	0.917	21.526	-11.165	-11.165	0.000	0.000	0.000	0.000
158	A	181	ILE	0	0.052	0.027	22.908	-0.389	-0.389	0.000	0.000	0.000	0.000
159	A	182	PRO	0	0.015	0.005	25.761	-0.264	-0.264	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.018	0.015	26.940	-0.365	-0.365	0.000	0.000	0.000	0.000
161	A	184	MET	0	0.028	0.017	22.969	-0.311	-0.311	0.000	0.000	0.000	0.000
162	A	185	GLN	0	-0.067	-0.047	27.453	0.137	0.137	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.001	-0.012	30.324	-0.361	-0.361	0.000	0.000	0.000	0.000
164	A	187	ILE	0	-0.005	0.011	27.952	-0.288	-0.288	0.000	0.000	0.000	0.000
165	A	188	PHE	0	0.005	-0.008	26.351	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.847	-0.914	31.912	8.698	8.698	0.000	0.000	0.000	0.000
167	A	190	ASN	0	-0.082	-0.046	35.218	-0.459	-0.459	0.000	0.000	0.000	0.000
168	A	191	ASN	0	-0.037	-0.014	33.194	-0.391	-0.391	0.000	0.000	0.000	0.000
169	A	192	GLY	0	-0.010	0.015	36.163	-0.047	-0.047	0.000	0.000	0.000	0.000
170	A	193	PHE	0	-0.045	-0.031	32.899	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.010	-0.002	34.303	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	195	VAL	0	-0.012	-0.014	28.298	0.112	0.112	0.000	0.000	0.000	0.000
173	A	196	THR	0	-0.016	0.007	28.162	-0.249	-0.249	0.000	0.000	0.000	0.000
174	A	197	PHE	0	0.023	-0.001	23.866	0.368	0.368	0.000	0.000	0.000	0.000
175	A	198	THR	0	-0.004	-0.009	22.767	-0.355	-0.355	0.000	0.000	0.000	0.000
176	A	199	ARG	1	0.822	0.918	18.404	-15.166	-15.166	0.000	0.000	0.000	0.000
177	A	200	LEU	0	0.031	0.016	17.166	-0.321	-0.321	0.000	0.000	0.000	0.000
178	A	201	ASN	0	-0.003	0.005	11.919	0.507	0.507	0.000	0.000	0.000	0.000
179	A	202	HIS	0	-0.039	-0.023	14.283	-1.293	-1.293	0.000	0.000	0.000	0.000
180	A	203	PHE	0	0.050	0.016	11.346	-0.946	-0.946	0.000	0.000	0.000	0.000
181	A	204	VAL	0	-0.010	0.002	12.884	-1.050	-1.050	0.000	0.000	0.000	0.000
182	A	205	TRP	0	-0.010	-0.018	15.773	-0.781	-0.781	0.000	0.000	0.000	0.000
183	A	206	VAL	0	0.015	0.013	19.142	0.303	0.303	0.000	0.000	0.000	0.000
184	A	207	MET	0	-0.061	-0.021	20.914	-0.555	-0.555	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.794	-0.895	24.294	10.935	10.935	0.000	0.000	0.000	0.000
186	A	209	ALA	0	0.029	0.009	27.142	-0.334	-0.334	0.000	0.000	0.000	0.000
187	A	210	THR	0	-0.008	-0.008	30.212	0.048	0.048	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.846	0.968	33.514	-8.156	-8.156	0.000	0.000	0.000	0.000
189	A	212	GLN	0	-0.016	-0.021	36.175	-0.309	-0.309	0.000	0.000	0.000	0.000
190	A	213	LEU	0	-0.014	-0.008	39.300	-0.228	-0.228	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.803	-0.910	40.502	7.275	7.275	0.000	0.000	0.000	0.000
192	A	215	HIS	0	0.014	0.020	40.091	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	216	HIS	1	0.915	0.966	42.132	-6.836	-6.836	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:ASP)