FMO DATABASE

FMODB ID: 76JMK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2243949.471902
FMO2-HF: Nuclear repulsion	2167037.774059
FMO2-HF: Total energy	-76911.697844
FMO2-MP2: Total energy	-77139.156879

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.
20.82	24.151	0.16	-1.039	-2.452	0.005

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 : -0.904 / q_NPA : -0.960

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	-0.038	-0.040	3.069	-13.973	-11.866	0.095	-0.801	-1.401	0.004
4	A	27	TYR	0	-0.024	-0.045	3.085	-5.141	-4.245	0.067	-0.207	-0.755	0.001
5	A	28	LYS	1	0.915	0.973	4.903	-35.058	-34.811	-0.001	-0.028	-0.218	0.000
6	A	29	GLU	-1	-0.909	-0.978	5.718	23.154	23.154	0.000	0.000	0.000	0.000
7	A	30	VAL	0	0.020	0.028	7.467	-2.090	-2.090	0.000	0.000	0.000	0.000
8	A	31	PHE	0	0.017	0.017	4.686	-2.358	-2.277	-0.001	-0.003	-0.078	0.000
9	A	32	ALA	0	-0.023	-0.005	8.264	0.130	0.130	0.000	0.000	0.000	0.000
10	A	33	HIS	0	-0.032	-0.025	10.494	-1.289	-1.289	0.000	0.000	0.000	0.000
11	A	34	TYR	0	0.007	0.029	9.788	-1.455	-1.455	0.000	0.000	0.000	0.000
12	A	35	GLU	-1	-0.826	-0.925	11.874	20.368	20.368	0.000	0.000	0.000	0.000
13	A	36	ASP	-1	-0.834	-0.917	14.275	17.497	17.497	0.000	0.000	0.000	0.000
14	A	37	ILE	0	-0.026	-0.019	13.127	-1.367	-1.367	0.000	0.000	0.000	0.000
15	A	38	LEU	0	-0.029	-0.013	14.203	-1.022	-1.022	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.874	-0.943	17.650	14.041	14.041	0.000	0.000	0.000	0.000
17	A	40	ASP	-1	-0.873	-0.926	19.909	12.584	12.584	0.000	0.000	0.000	0.000
18	A	41	VAL	0	0.003	-0.005	19.555	-0.695	-0.695	0.000	0.000	0.000	0.000
19	A	42	VAL	0	-0.003	0.003	21.251	-0.727	-0.727	0.000	0.000	0.000	0.000
20	A	43	ASN	0	-0.030	-0.016	23.669	-0.958	-0.958	0.000	0.000	0.000	0.000
21	A	44	LYS	1	0.781	0.913	23.725	-13.073	-13.073	0.000	0.000	0.000	0.000
22	A	45	SER	0	-0.007	-0.005	26.149	-0.356	-0.356	0.000	0.000	0.000	0.000
23	A	46	PHE	0	-0.005	-0.024	28.179	-0.052	-0.052	0.000	0.000	0.000	0.000
24	A	47	GLY	0	0.021	0.013	31.401	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	48	ASN	0	-0.045	-0.022	31.542	0.344	0.344	0.000	0.000	0.000	0.000
26	A	49	VAL	0	0.049	0.006	25.758	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	50	LEU	0	-0.029	-0.011	27.350	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	51	GLU	-1	-0.786	-0.889	19.855	14.759	14.759	0.000	0.000	0.000	0.000
29	A	52	PHE	0	-0.011	-0.021	22.611	-0.148	-0.148	0.000	0.000	0.000	0.000
30	A	53	GLY	0	-0.020	-0.004	18.838	0.458	0.458	0.000	0.000	0.000	0.000
31	A	54	VAL	0	-0.020	0.001	17.694	0.687	0.687	0.000	0.000	0.000	0.000
32	A	55	GLY	0	0.078	0.050	15.301	0.855	0.855	0.000	0.000	0.000	0.000
33	A	56	THR	0	-0.034	-0.039	12.800	-0.761	-0.761	0.000	0.000	0.000	0.000
34	A	57	GLY	0	0.055	0.020	15.670	-0.143	-0.143	0.000	0.000	0.000	0.000
35	A	58	ASN	0	-0.039	-0.018	11.418	-1.338	-1.338	0.000	0.000	0.000	0.000
36	A	59	LEU	0	0.064	0.035	15.862	-0.362	-0.362	0.000	0.000	0.000	0.000
37	A	60	THR	0	0.034	-0.019	18.290	-0.445	-0.445	0.000	0.000	0.000	0.000
38	A	61	ASN	0	-0.019	-0.007	17.523	-1.266	-1.266	0.000	0.000	0.000	0.000
39	A	62	LYS	1	0.856	0.928	16.303	-17.933	-17.933	0.000	0.000	0.000	0.000
40	A	63	LEU	0	0.008	0.010	20.915	-0.670	-0.670	0.000	0.000	0.000	0.000
41	A	64	LEU	0	-0.038	-0.023	23.534	-0.607	-0.607	0.000	0.000	0.000	0.000
42	A	65	LEU	0	-0.031	-0.005	21.028	-0.495	-0.495	0.000	0.000	0.000	0.000
43	A	66	ALA	0	-0.050	-0.012	25.001	-0.425	-0.425	0.000	0.000	0.000	0.000
44	A	67	GLY	0	-0.033	-0.020	26.788	-0.416	-0.416	0.000	0.000	0.000	0.000
45	A	68	ARG	1	0.810	0.918	27.172	-11.286	-11.286	0.000	0.000	0.000	0.000
46	A	69	THR	0	0.003	0.005	29.101	0.138	0.138	0.000	0.000	0.000	0.000
47	A	70	VAL	0	-0.022	-0.009	24.638	0.017	0.017	0.000	0.000	0.000	0.000
48	A	71	TYR	0	-0.020	-0.010	27.819	-0.208	-0.208	0.000	0.000	0.000	0.000
49	A	72	GLY	0	0.015	0.008	24.679	0.246	0.246	0.000	0.000	0.000	0.000
50	A	73	ILE	0	-0.021	-0.006	23.798	-0.463	-0.463	0.000	0.000	0.000	0.000
51	A	74	GLU	-1	-0.822	-0.926	18.678	16.309	16.309	0.000	0.000	0.000	0.000
52	A	75	PRO	0	0.082	0.062	20.917	-0.347	-0.347	0.000	0.000	0.000	0.000
53	A	76	SER	0	0.019	0.011	17.696	-0.535	-0.535	0.000	0.000	0.000	0.000
54	A	77	ARG	1	0.875	0.895	20.610	-11.178	-11.178	0.000	0.000	0.000	0.000
55	A	78	GLU	-1	-0.949	-0.973	14.876	18.313	18.313	0.000	0.000	0.000	0.000
56	A	79	MET	0	-0.018	-0.005	13.077	0.698	0.698	0.000	0.000	0.000	0.000
57	A	80	ARG	1	0.800	0.876	17.743	-12.315	-12.315	0.000	0.000	0.000	0.000
58	A	81	MET	0	-0.068	-0.019	20.189	-0.567	-0.567	0.000	0.000	0.000	0.000
59	A	82	ILE	0	0.041	0.013	14.188	-0.067	-0.067	0.000	0.000	0.000	0.000
60	A	83	ALA	0	0.023	0.021	18.248	0.062	0.062	0.000	0.000	0.000	0.000
61	A	84	LYS	1	0.840	0.940	19.716	-12.133	-12.133	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.890	-0.937	19.802	12.677	12.677	0.000	0.000	0.000	0.000
63	A	86	LYS	1	0.804	0.895	13.920	-20.202	-20.202	0.000	0.000	0.000	0.000
64	A	87	LEU	0	-0.047	-0.009	20.082	-0.285	-0.285	0.000	0.000	0.000	0.000
65	A	88	PRO	0	0.019	0.011	22.741	-0.241	-0.241	0.000	0.000	0.000	0.000
66	A	89	LYS	1	0.862	0.910	24.726	-12.308	-12.308	0.000	0.000	0.000	0.000
67	A	90	GLU	-1	-0.952	-0.976	28.673	9.275	9.275	0.000	0.000	0.000	0.000
68	A	91	PHE	0	-0.013	-0.001	23.564	-0.096	-0.096	0.000	0.000	0.000	0.000
69	A	92	SER	0	0.002	0.000	28.145	0.014	0.014	0.000	0.000	0.000	0.000
70	A	93	ILE	0	-0.012	-0.019	21.926	0.223	0.223	0.000	0.000	0.000	0.000
71	A	94	THR	0	0.014	0.017	26.600	0.047	0.047	0.000	0.000	0.000	0.000
72	A	95	GLU	-1	-0.790	-0.877	25.658	11.809	11.809	0.000	0.000	0.000	0.000
73	A	96	GLY	0	0.021	0.025	26.517	0.034	0.034	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.819	-0.934	24.619	11.602	11.602	0.000	0.000	0.000	0.000
75	A	98	PHE	0	0.038	-0.002	20.251	-0.389	-0.389	0.000	0.000	0.000	0.000
76	A	99	LEU	0	-0.002	0.022	25.812	-0.417	-0.417	0.000	0.000	0.000	0.000
77	A	100	SER	0	-0.030	-0.008	28.861	-0.648	-0.648	0.000	0.000	0.000	0.000
78	A	101	PHE	0	-0.013	-0.002	28.553	0.286	0.286	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.915	-0.953	30.522	9.025	9.025	0.000	0.000	0.000	0.000
80	A	103	VAL	0	-0.015	-0.014	31.793	0.255	0.255	0.000	0.000	0.000	0.000
81	A	104	PRO	0	-0.008	0.001	31.042	-0.230	-0.230	0.000	0.000	0.000	0.000
82	A	105	THR	0	0.020	-0.005	34.070	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	106	SER	0	-0.064	-0.012	36.576	-0.180	-0.180	0.000	0.000	0.000	0.000
84	A	107	ILE	0	-0.025	-0.013	31.075	0.160	0.160	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.849	-0.907	32.885	8.586	8.586	0.000	0.000	0.000	0.000
86	A	109	THR	0	-0.076	-0.042	28.091	0.147	0.147	0.000	0.000	0.000	0.000
87	A	110	ILE	0	0.012	0.014	26.319	0.102	0.102	0.000	0.000	0.000	0.000
88	A	111	VAL	0	0.026	-0.002	22.597	0.120	0.120	0.000	0.000	0.000	0.000
89	A	112	SER	0	0.015	0.006	19.766	0.108	0.108	0.000	0.000	0.000	0.000
90	A	113	THR	0	0.001	-0.002	15.482	0.013	0.013	0.000	0.000	0.000	0.000
91	A	114	TYR	0	-0.046	-0.041	10.838	0.587	0.587	0.000	0.000	0.000	0.000
92	A	115	ALA	0	0.048	0.022	14.382	0.443	0.443	0.000	0.000	0.000	0.000
93	A	116	PHE	0	0.043	0.015	17.095	-0.463	-0.463	0.000	0.000	0.000	0.000
94	A	117	HIS	1	0.819	0.894	13.887	-19.038	-19.038	0.000	0.000	0.000	0.000
95	A	118	HIS	0	-0.064	-0.028	14.776	0.617	0.617	0.000	0.000	0.000	0.000
96	A	119	LEU	0	-0.013	0.002	19.473	-0.536	-0.536	0.000	0.000	0.000	0.000
97	A	120	THR	0	0.004	-0.018	23.033	0.062	0.062	0.000	0.000	0.000	0.000
98	A	121	ASP	-1	-0.746	-0.864	24.863	11.786	11.786	0.000	0.000	0.000	0.000
99	A	122	ASP	-1	-0.925	-0.960	26.877	9.490	9.490	0.000	0.000	0.000	0.000
100	A	123	GLU	-1	-0.837	-0.890	26.048	11.129	11.129	0.000	0.000	0.000	0.000
101	A	124	LYS	1	0.755	0.866	21.983	-13.084	-13.084	0.000	0.000	0.000	0.000
102	A	125	ASN	0	0.035	0.007	27.088	-0.141	-0.141	0.000	0.000	0.000	0.000
103	A	126	VAL	0	-0.013	0.005	30.734	-0.286	-0.286	0.000	0.000	0.000	0.000
104	A	127	ALA	0	-0.006	-0.003	27.625	-0.207	-0.207	0.000	0.000	0.000	0.000
105	A	128	ILE	0	0.014	0.002	27.004	-0.191	-0.191	0.000	0.000	0.000	0.000
106	A	129	ALA	0	0.023	0.017	30.585	-0.244	-0.244	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.830	0.905	32.141	-9.494	-9.494	0.000	0.000	0.000	0.000
108	A	131	TYR	0	-0.021	-0.037	26.819	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	132	SER	0	-0.017	-0.025	32.453	-0.211	-0.211	0.000	0.000	0.000	0.000
110	A	133	GLN	0	-0.077	-0.030	35.171	-0.196	-0.196	0.000	0.000	0.000	0.000
111	A	134	LEU	0	-0.043	-0.020	33.182	-0.235	-0.235	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.003	0.028	31.392	-0.115	-0.115	0.000	0.000	0.000	0.000
113	A	136	ASN	0	0.016	0.001	35.909	-0.335	-0.335	0.000	0.000	0.000	0.000
114	A	137	LYS	1	0.886	0.925	37.559	-7.041	-7.041	0.000	0.000	0.000	0.000
115	A	138	GLY	0	-0.031	-0.013	37.190	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	139	GLY	0	0.008	0.012	34.540	0.184	0.184	0.000	0.000	0.000	0.000
117	A	140	LYS	1	0.777	0.841	29.704	-10.296	-10.296	0.000	0.000	0.000	0.000
118	A	141	ILE	0	-0.019	0.012	26.121	0.058	0.058	0.000	0.000	0.000	0.000
119	A	142	VAL	0	0.004	0.009	23.145	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	143	PHE	0	-0.010	0.009	21.164	0.284	0.284	0.000	0.000	0.000	0.000
121	A	144	ALA	0	0.067	0.038	17.261	-0.138	-0.138	0.000	0.000	0.000	0.000
122	A	145	ASP	-1	-0.774	-0.888	15.639	18.077	18.077	0.000	0.000	0.000	0.000
123	A	146	THR	0	-0.022	-0.006	12.659	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	147	ILE	0	-0.042	-0.006	15.683	-0.665	-0.665	0.000	0.000	0.000	0.000
125	A	148	PHE	0	0.012	-0.002	15.292	0.291	0.291	0.000	0.000	0.000	0.000
126	A	149	ALA	0	0.024	0.022	20.948	-0.542	-0.542	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.832	-0.928	23.810	11.224	11.224	0.000	0.000	0.000	0.000
128	A	151	GLN	0	-0.013	-0.032	23.524	0.251	0.251	0.000	0.000	0.000	0.000
129	A	152	ASP	-1	-0.798	-0.863	23.610	12.272	12.272	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.009	-0.015	21.349	0.502	0.502	0.000	0.000	0.000	0.000
131	A	154	TYR	0	-0.041	-0.019	17.802	0.659	0.659	0.000	0.000	0.000	0.000
132	A	155	ASP	-1	-0.785	-0.893	18.714	13.453	13.453	0.000	0.000	0.000	0.000
133	A	156	LYS	1	0.766	0.869	19.888	-12.003	-12.003	0.000	0.000	0.000	0.000
134	A	157	THR	0	-0.050	-0.041	14.355	0.815	0.815	0.000	0.000	0.000	0.000
135	A	158	VAL	0	0.032	0.012	14.936	1.236	1.236	0.000	0.000	0.000	0.000
136	A	159	GLU	-1	-0.868	-0.912	15.588	15.460	15.460	0.000	0.000	0.000	0.000
137	A	160	ALA	0	-0.001	0.009	15.277	0.561	0.561	0.000	0.000	0.000	0.000
138	A	161	ALA	0	-0.040	-0.027	11.311	1.050	1.050	0.000	0.000	0.000	0.000
139	A	162	LYS	1	0.905	0.932	12.165	-14.179	-14.179	0.000	0.000	0.000	0.000
140	A	163	GLN	0	-0.121	-0.040	14.775	-0.585	-0.585	0.000	0.000	0.000	0.000
141	A	164	ARG	1	0.866	0.944	11.123	-23.004	-23.004	0.000	0.000	0.000	0.000
142	A	165	GLY	0	0.040	0.017	11.200	-0.512	-0.512	0.000	0.000	0.000	0.000
143	A	166	PHE	0	-0.057	-0.043	7.958	1.930	1.930	0.000	0.000	0.000	0.000
144	A	167	HIS	0	0.099	0.050	9.194	-1.605	-1.605	0.000	0.000	0.000	0.000
145	A	168	GLN	0	0.021	0.020	6.923	0.300	0.300	0.000	0.000	0.000	0.000
146	A	169	LEU	0	0.014	0.015	7.347	-1.380	-1.380	0.000	0.000	0.000	0.000
147	A	170	ALA	0	0.033	0.014	8.849	-1.558	-1.558	0.000	0.000	0.000	0.000
148	A	171	ASN	0	-0.007	0.008	11.870	-2.012	-2.012	0.000	0.000	0.000	0.000
149	A	172	ASP	-1	-0.775	-0.836	9.996	22.472	22.472	0.000	0.000	0.000	0.000
150	A	173	LEU	0	-0.001	-0.017	12.263	-1.181	-1.181	0.000	0.000	0.000	0.000
151	A	174	GLN	0	-0.045	-0.011	14.430	-0.711	-0.711	0.000	0.000	0.000	0.000
152	A	175	THR	0	-0.075	-0.029	15.448	-0.879	-0.879	0.000	0.000	0.000	0.000
153	A	176	GLU	-1	-0.845	-0.918	14.141	16.588	16.588	0.000	0.000	0.000	0.000
154	A	177	TYR	0	0.015	0.013	17.091	-0.566	-0.566	0.000	0.000	0.000	0.000
155	A	178	TYR	0	-0.083	-0.054	12.655	-0.450	-0.450	0.000	0.000	0.000	0.000
156	A	179	THR	0	-0.021	-0.048	19.143	-0.566	-0.566	0.000	0.000	0.000	0.000
157	A	180	ARG	1	0.891	0.930	21.720	-11.005	-11.005	0.000	0.000	0.000	0.000
158	A	181	ILE	0	0.040	0.012	22.545	-0.251	-0.251	0.000	0.000	0.000	0.000
159	A	182	PRO	0	0.031	0.006	25.523	-0.268	-0.268	0.000	0.000	0.000	0.000
160	A	183	VAL	0	-0.029	0.001	27.049	-0.344	-0.344	0.000	0.000	0.000	0.000
161	A	184	MET	0	0.025	0.013	22.912	-0.334	-0.334	0.000	0.000	0.000	0.000
162	A	185	GLN	0	-0.071	-0.046	27.436	0.116	0.116	0.000	0.000	0.000	0.000
163	A	186	THR	0	-0.005	-0.004	30.150	-0.348	-0.348	0.000	0.000	0.000	0.000
164	A	187	ILE	0	-0.005	0.008	28.307	-0.260	-0.260	0.000	0.000	0.000	0.000
165	A	188	PHE	0	0.029	0.002	26.047	-0.213	-0.213	0.000	0.000	0.000	0.000
166	A	189	GLU	-1	-0.851	-0.910	31.623	8.775	8.775	0.000	0.000	0.000	0.000
167	A	190	ASN	0	-0.054	-0.024	34.841	-0.409	-0.409	0.000	0.000	0.000	0.000
168	A	191	ASN	0	-0.077	-0.036	33.294	-0.388	-0.388	0.000	0.000	0.000	0.000
169	A	192	GLY	0	-0.002	0.023	35.934	0.027	0.027	0.000	0.000	0.000	0.000
170	A	193	PHE	0	-0.037	-0.020	32.637	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	194	HIS	0	-0.002	0.004	34.259	-0.124	-0.124	0.000	0.000	0.000	0.000
172	A	195	VAL	0	-0.019	-0.018	27.811	0.095	0.095	0.000	0.000	0.000	0.000
173	A	196	THR	0	-0.009	0.007	28.193	-0.255	-0.255	0.000	0.000	0.000	0.000
174	A	197	PHE	0	0.009	-0.001	23.796	0.409	0.409	0.000	0.000	0.000	0.000
175	A	198	THR	0	0.010	0.006	22.655	-0.366	-0.366	0.000	0.000	0.000	0.000
176	A	199	ARG	1	0.809	0.913	18.095	-15.197	-15.197	0.000	0.000	0.000	0.000
177	A	200	LEU	0	0.037	0.017	16.985	-0.247	-0.247	0.000	0.000	0.000	0.000
178	A	201	ASN	0	0.027	0.018	12.020	0.661	0.661	0.000	0.000	0.000	0.000
179	A	202	HIS	0	-0.050	-0.028	14.166	-1.264	-1.264	0.000	0.000	0.000	0.000
180	A	203	PHE	0	0.013	0.002	11.399	-0.632	-0.632	0.000	0.000	0.000	0.000
181	A	204	VAL	0	0.019	0.024	12.882	-1.021	-1.021	0.000	0.000	0.000	0.000
182	A	205	TRP	0	-0.019	-0.015	15.665	-0.868	-0.868	0.000	0.000	0.000	0.000
183	A	206	VAL	0	0.000	-0.005	19.259	0.300	0.300	0.000	0.000	0.000	0.000
184	A	207	MET	0	-0.049	-0.014	20.993	-0.628	-0.628	0.000	0.000	0.000	0.000
185	A	208	GLU	-1	-0.791	-0.890	24.314	10.887	10.887	0.000	0.000	0.000	0.000
186	A	209	ALA	0	0.021	0.010	27.137	-0.345	-0.345	0.000	0.000	0.000	0.000
187	A	210	THR	0	0.009	0.011	29.950	0.040	0.040	0.000	0.000	0.000	0.000
188	A	211	LYS	1	0.816	0.931	33.328	-8.298	-8.298	0.000	0.000	0.000	0.000
189	A	212	GLN	0	-0.004	-0.027	35.955	-0.308	-0.308	0.000	0.000	0.000	0.000
190	A	213	LEU	0	-0.020	-0.003	39.098	-0.217	-0.217	0.000	0.000	0.000	0.000
191	A	214	GLU	-1	-0.830	-0.921	40.522	7.314	7.314	0.000	0.000	0.000	0.000
192	A	215	HIS	0	0.006	-0.004	40.129	-0.258	-0.258	0.000	0.000	0.000	0.000
193	A	216	HIS	1	0.923	0.986	42.385	-6.843	-6.843	0.000	0.000	0.000	0.000

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