FMO DATABASE

FMODB ID: 72J5K

Calculation Name: 1HU3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1HU3

Chain ID: A

ChEMBL ID:

UniProt ID: O43432

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2450996.933934
FMO2-HF: Nuclear repulsion	2365031.109413
FMO2-HF: Total energy	-85965.824522
FMO2-MP2: Total energy	-86209.347622

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:1:SER)

Summations of interaction energy for fragment #1(A:1:SER)

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.
-1.828	0.962	4.564	-2.746	-4.609	-0.023

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.032

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	746	PRO	0	0.031	0.016	3.851	-0.685	0.855	-0.016	-0.651	-0.873	0.000
4	A	747	GLU	-1	-0.749	-0.842	2.584	-0.542	0.080	0.615	-0.383	-0.854	0.002
5	A	748	ASN	0	-0.018	-0.019	2.324	-4.754	-4.231	3.965	-1.690	-2.799	-0.025
6	A	749	ILE	0	0.043	0.032	4.353	0.836	0.941	0.000	-0.022	-0.083	0.000
7	A	750	LYS	1	0.955	0.966	7.195	1.160	1.160	0.000	0.000	0.000	0.000
8	A	751	THR	0	-0.031	-0.013	5.936	0.333	0.333	0.000	0.000	0.000	0.000
9	A	752	GLN	0	0.026	0.041	8.362	0.376	0.376	0.000	0.000	0.000	0.000
10	A	753	GLU	-1	-0.874	-0.951	10.251	-0.538	-0.538	0.000	0.000	0.000	0.000
11	A	754	LEU	0	-0.054	-0.009	11.550	0.117	0.117	0.000	0.000	0.000	0.000
12	A	755	PHE	0	0.011	-0.008	10.664	0.076	0.076	0.000	0.000	0.000	0.000
13	A	756	ARG	1	0.916	0.954	13.913	0.603	0.603	0.000	0.000	0.000	0.000
14	A	757	LYS	1	0.878	0.945	15.569	0.350	0.350	0.000	0.000	0.000	0.000
15	A	758	VAL	0	0.003	-0.010	16.986	0.042	0.042	0.000	0.000	0.000	0.000
16	A	759	ARG	1	0.864	0.911	17.309	0.303	0.303	0.000	0.000	0.000	0.000
17	A	760	SER	0	-0.006	0.004	20.127	0.035	0.035	0.000	0.000	0.000	0.000
18	A	761	ILE	0	-0.061	-0.034	20.783	0.019	0.019	0.000	0.000	0.000	0.000
19	A	762	LEU	0	-0.026	-0.021	21.183	0.017	0.017	0.000	0.000	0.000	0.000
20	A	763	ASN	0	-0.010	-0.006	22.988	0.019	0.019	0.000	0.000	0.000	0.000
21	A	764	LYS	1	0.879	0.970	24.986	0.172	0.172	0.000	0.000	0.000	0.000
22	A	765	LEU	0	0.021	0.009	28.618	0.005	0.005	0.000	0.000	0.000	0.000
23	A	766	THR	0	-0.018	-0.002	31.637	0.007	0.007	0.000	0.000	0.000	0.000
24	A	767	PRO	0	-0.013	-0.005	31.030	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	768	GLN	0	0.042	0.035	27.621	0.003	0.003	0.000	0.000	0.000	0.000
26	A	769	MET	0	-0.014	-0.007	31.134	0.003	0.003	0.000	0.000	0.000	0.000
27	A	770	PHE	0	0.064	-0.005	30.053	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	771	ASN	0	0.046	0.022	30.523	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	772	GLN	0	0.029	0.004	30.321	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	773	LEU	0	0.038	0.026	26.018	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	774	MET	0	0.045	0.023	25.956	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	775	LYS	1	0.944	0.987	26.042	0.090	0.090	0.000	0.000	0.000	0.000
33	A	776	GLN	0	0.003	-0.001	23.999	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	777	VAL	0	0.031	0.002	21.217	-0.018	-0.018	0.000	0.000	0.000	0.000
35	A	778	SER	0	-0.065	-0.026	20.988	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	779	GLY	0	0.017	0.015	20.974	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	780	LEU	0	-0.072	-0.034	17.083	-0.046	-0.046	0.000	0.000	0.000	0.000
38	A	781	THR	0	0.029	0.011	13.316	0.016	0.016	0.000	0.000	0.000	0.000
39	A	782	VAL	0	-0.024	-0.010	13.117	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	783	ASP	-1	-0.774	-0.858	10.395	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	784	THR	0	0.007	-0.005	7.868	0.153	0.153	0.000	0.000	0.000	0.000
42	A	785	GLU	-1	-0.767	-0.871	11.274	0.118	0.118	0.000	0.000	0.000	0.000
43	A	786	GLU	-1	-0.873	-0.954	7.749	0.028	0.028	0.000	0.000	0.000	0.000
44	A	787	ARG	1	0.773	0.836	6.087	0.344	0.344	0.000	0.000	0.000	0.000
45	A	788	LEU	0	0.022	-0.006	11.556	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	789	LYS	1	0.860	0.928	13.051	0.061	0.061	0.000	0.000	0.000	0.000
47	A	790	GLY	0	0.035	0.028	13.298	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	791	VAL	0	0.010	-0.002	14.213	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	792	ILE	0	-0.002	-0.002	16.573	0.001	0.001	0.000	0.000	0.000	0.000
50	A	793	ASP	-1	-0.844	-0.919	16.636	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	794	LEU	0	-0.036	-0.009	15.556	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	795	VAL	0	-0.011	-0.010	19.302	0.008	0.008	0.000	0.000	0.000	0.000
53	A	796	PHE	0	-0.019	-0.018	22.157	0.011	0.011	0.000	0.000	0.000	0.000
54	A	797	GLU	-1	-0.866	-0.915	18.924	-0.207	-0.207	0.000	0.000	0.000	0.000
55	A	798	LYS	1	0.836	0.914	23.409	0.129	0.129	0.000	0.000	0.000	0.000
56	A	799	ALA	0	-0.015	-0.013	25.330	0.008	0.008	0.000	0.000	0.000	0.000
57	A	800	ILE	0	-0.118	-0.066	26.455	0.010	0.010	0.000	0.000	0.000	0.000
58	A	801	ASP	-1	-0.881	-0.921	27.526	-0.108	-0.108	0.000	0.000	0.000	0.000
59	A	802	GLU	-1	-0.806	-0.893	29.299	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	803	PRO	0	0.037	0.023	31.574	0.003	0.003	0.000	0.000	0.000	0.000
61	A	804	SER	0	0.003	0.008	32.975	0.004	0.004	0.000	0.000	0.000	0.000
62	A	805	PHE	0	0.008	0.020	31.457	0.006	0.006	0.000	0.000	0.000	0.000
63	A	806	SER	0	0.017	-0.009	30.903	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	807	VAL	0	0.024	0.006	31.571	0.002	0.002	0.000	0.000	0.000	0.000
65	A	808	ALA	0	0.019	0.025	30.690	0.002	0.002	0.000	0.000	0.000	0.000
66	A	809	TYR	0	0.022	0.000	26.730	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	810	ALA	0	0.025	0.025	27.105	0.000	0.000	0.000	0.000	0.000	0.000
68	A	811	ASN	0	-0.035	-0.040	28.938	0.007	0.007	0.000	0.000	0.000	0.000
69	A	812	MET	0	-0.001	0.000	21.112	0.004	0.004	0.000	0.000	0.000	0.000
70	A	813	CYS	0	-0.040	-0.021	24.368	0.000	0.000	0.000	0.000	0.000	0.000
71	A	814	ARG	1	0.936	0.960	25.455	0.038	0.038	0.000	0.000	0.000	0.000
72	A	815	CYS	0	-0.038	-0.007	25.207	0.005	0.005	0.000	0.000	0.000	0.000
73	A	816	LEU	0	0.025	0.010	19.347	0.002	0.002	0.000	0.000	0.000	0.000
74	A	817	VAL	0	-0.095	-0.023	22.120	0.012	0.012	0.000	0.000	0.000	0.000
75	A	818	THR	0	-0.055	-0.028	24.266	0.013	0.013	0.000	0.000	0.000	0.000
76	A	819	LEU	0	0.022	0.005	18.659	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	820	LYS	1	0.847	0.922	18.670	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	821	VAL	0	0.019	0.006	14.300	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	822	PRO	0	0.007	0.015	13.290	0.020	0.020	0.000	0.000	0.000	0.000
80	A	832	ASN	0	0.019	0.006	18.020	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	833	PHE	0	0.105	0.044	20.781	0.004	0.004	0.000	0.000	0.000	0.000
82	A	834	ARG	1	0.981	0.971	22.339	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	835	LYS	1	0.866	0.955	18.347	-0.151	-0.151	0.000	0.000	0.000	0.000
84	A	836	LEU	0	-0.001	-0.001	17.282	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	837	LEU	0	0.029	0.024	21.125	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	838	LEU	0	0.046	0.030	23.864	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	839	ASN	0	-0.008	-0.005	20.820	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	840	ARG	1	0.804	0.891	20.361	0.059	0.059	0.000	0.000	0.000	0.000
89	A	841	CYS	0	-0.045	-0.026	22.901	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	842	GLN	0	0.045	-0.006	26.652	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	843	LYS	1	0.982	1.029	19.369	0.060	0.060	0.000	0.000	0.000	0.000
92	A	844	GLU	-1	-0.816	-0.901	25.225	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	845	PHE	0	0.053	0.010	27.725	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	846	GLU	-1	-0.849	-0.923	27.133	0.019	0.019	0.000	0.000	0.000	0.000
95	A	847	LYS	1	0.834	0.931	25.604	0.037	0.037	0.000	0.000	0.000	0.000
96	A	848	ASP	-1	-0.875	-0.926	28.580	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	849	LYS	1	0.813	0.901	31.685	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	850	ALA	0	-0.027	0.007	30.418	0.001	0.001	0.000	0.000	0.000	0.000
99	A	881	ALA	0	0.065	0.015	38.763	0.001	0.001	0.000	0.000	0.000	0.000
100	A	882	LYS	1	0.950	0.986	35.992	0.013	0.013	0.000	0.000	0.000	0.000
101	A	883	ASP	-1	-0.779	-0.888	38.128	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	884	LYS	1	0.970	0.985	35.305	0.049	0.049	0.000	0.000	0.000	0.000
103	A	885	ALA	0	-0.013	-0.009	34.637	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	886	ARG	1	0.887	0.932	35.254	0.019	0.019	0.000	0.000	0.000	0.000
105	A	887	ARG	1	0.855	0.926	37.080	0.031	0.031	0.000	0.000	0.000	0.000
106	A	888	ARG	1	0.933	0.952	25.866	0.064	0.064	0.000	0.000	0.000	0.000
107	A	889	SER	0	-0.029	-0.028	32.976	0.000	0.000	0.000	0.000	0.000	0.000
108	A	890	ILE	0	0.011	0.008	34.545	0.002	0.002	0.000	0.000	0.000	0.000
109	A	891	GLY	0	0.029	0.011	33.683	0.000	0.000	0.000	0.000	0.000	0.000
110	A	892	ASN	0	0.018	-0.004	29.276	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	893	ILE	0	0.022	0.010	31.672	0.001	0.001	0.000	0.000	0.000	0.000
112	A	894	LYS	1	0.879	0.957	34.399	0.045	0.045	0.000	0.000	0.000	0.000
113	A	895	PHE	0	0.005	-0.011	26.118	0.000	0.000	0.000	0.000	0.000	0.000
114	A	896	ILE	0	0.023	-0.001	29.311	0.003	0.003	0.000	0.000	0.000	0.000
115	A	897	GLY	0	0.056	0.017	31.739	0.004	0.004	0.000	0.000	0.000	0.000
116	A	898	GLU	-1	-0.870	-0.937	32.724	-0.033	-0.033	0.000	0.000	0.000	0.000
117	A	899	LEU	0	-0.026	-0.019	27.479	0.002	0.002	0.000	0.000	0.000	0.000
118	A	900	PHE	0	-0.002	-0.011	31.510	0.003	0.003	0.000	0.000	0.000	0.000
119	A	901	LYS	1	0.862	0.935	34.051	0.031	0.031	0.000	0.000	0.000	0.000
120	A	902	LEU	0	-0.052	-0.014	31.700	0.000	0.000	0.000	0.000	0.000	0.000
121	A	903	LYS	1	0.922	0.961	32.869	0.005	0.005	0.000	0.000	0.000	0.000
122	A	904	MET	0	-0.049	0.000	28.100	0.005	0.005	0.000	0.000	0.000	0.000
123	A	905	LEU	0	-0.017	-0.007	27.953	0.004	0.004	0.000	0.000	0.000	0.000
124	A	906	THR	0	0.051	0.019	31.309	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	907	GLU	-1	-0.842	-0.936	33.717	0.008	0.008	0.000	0.000	0.000	0.000
126	A	908	ALA	0	-0.043	-0.023	34.613	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	909	ILE	0	0.034	0.018	30.843	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	910	MET	0	0.012	0.020	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	911	HIS	0	0.042	0.037	36.954	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	912	ASP	-1	-0.886	-0.928	34.086	0.006	0.006	0.000	0.000	0.000	0.000
131	A	913	CYS	0	-0.105	-0.050	35.097	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	914	VAL	0	0.033	0.017	37.303	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	915	VAL	0	0.042	0.021	39.843	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	916	LYS	1	0.756	0.868	35.765	0.017	0.017	0.000	0.000	0.000	0.000
135	A	917	LEU	0	-0.062	-0.047	39.348	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	918	LEU	0	0.005	0.007	41.651	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	919	LYS	1	0.852	0.961	37.156	0.008	0.008	0.000	0.000	0.000	0.000
138	A	920	ASN	0	-0.111	-0.059	40.035	0.000	0.000	0.000	0.000	0.000	0.000
139	A	921	HIS	0	0.088	0.045	43.675	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	922	ASP	-1	-0.760	-0.861	43.798	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	923	GLU	-1	-0.747	-0.862	46.375	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	924	GLU	-1	-0.863	-0.931	41.566	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	925	SER	0	-0.040	-0.031	42.264	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	926	LEU	0	0.041	0.018	43.259	0.001	0.001	0.000	0.000	0.000	0.000
145	A	927	GLU	-1	-0.731	-0.823	45.418	-0.025	-0.025	0.000	0.000	0.000	0.000
146	A	928	CYS	0	-0.045	-0.022	39.988	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	929	LEU	0	-0.002	-0.002	42.601	0.000	0.000	0.000	0.000	0.000	0.000
148	A	930	CYS	0	0.021	0.008	44.014	0.002	0.002	0.000	0.000	0.000	0.000
149	A	931	ARG	1	0.857	0.924	43.568	0.027	0.027	0.000	0.000	0.000	0.000
150	A	932	LEU	0	-0.031	-0.008	38.755	0.000	0.000	0.000	0.000	0.000	0.000
151	A	933	LEU	0	0.026	-0.008	42.383	0.001	0.001	0.000	0.000	0.000	0.000
152	A	934	THR	0	-0.003	0.003	45.041	0.002	0.002	0.000	0.000	0.000	0.000
153	A	935	THR	0	-0.088	-0.044	41.888	0.000	0.000	0.000	0.000	0.000	0.000
154	A	936	ILE	0	-0.043	-0.035	39.043	0.000	0.000	0.000	0.000	0.000	0.000
155	A	937	GLY	0	0.033	0.023	42.951	0.002	0.002	0.000	0.000	0.000	0.000
156	A	938	LYS	1	1.008	0.982	45.740	0.008	0.008	0.000	0.000	0.000	0.000
157	A	939	ASP	-1	-0.970	-0.969	41.448	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	940	LEU	0	-0.040	-0.028	39.424	0.002	0.002	0.000	0.000	0.000	0.000
159	A	941	ASP	-1	-0.767	-0.843	43.183	0.003	0.003	0.000	0.000	0.000	0.000
160	A	942	PHE	0	0.105	0.055	43.801	0.001	0.001	0.000	0.000	0.000	0.000
161	A	943	GLU	-1	-0.769	-0.909	46.552	0.007	0.007	0.000	0.000	0.000	0.000
162	A	944	LYS	1	0.818	0.911	45.230	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	945	ALA	0	-0.050	-0.023	43.973	0.001	0.001	0.000	0.000	0.000	0.000
164	A	946	LYS	1	0.851	0.936	45.898	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	947	PRO	0	0.076	0.042	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	948	ARG	1	0.916	0.957	41.566	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	949	MET	0	0.006	0.021	44.711	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	950	ASP	-1	-0.815	-0.903	47.931	0.002	0.002	0.000	0.000	0.000	0.000
169	A	951	GLN	0	-0.067	-0.022	47.925	0.000	0.000	0.000	0.000	0.000	0.000
170	A	952	TYR	0	-0.016	-0.038	42.367	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	953	PHE	0	0.038	-0.011	48.130	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	954	ASN	0	0.023	0.031	51.448	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	955	GLN	0	-0.037	-0.029	47.030	0.000	0.000	0.000	0.000	0.000	0.000
174	A	956	MET	0	-0.028	-0.009	48.965	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	957	GLU	-1	-0.773	-0.855	51.947	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	958	LYS	1	0.877	0.929	54.308	0.003	0.003	0.000	0.000	0.000	0.000
177	A	959	ILE	0	-0.046	-0.034	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	960	VAL	0	-0.001	-0.004	54.104	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	961	LYS	1	0.807	0.884	56.741	0.003	0.003	0.000	0.000	0.000	0.000
180	A	962	GLU	-1	-0.828	-0.883	56.880	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	963	ARG	1	0.968	0.984	57.199	0.008	0.008	0.000	0.000	0.000	0.000
182	A	964	LYS	1	0.844	0.933	53.260	0.009	0.009	0.000	0.000	0.000	0.000
183	A	965	THR	0	0.003	-0.004	51.945	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	966	SER	0	0.034	-0.007	53.265	0.001	0.001	0.000	0.000	0.000	0.000
185	A	967	SER	0	0.016	-0.012	55.807	0.000	0.000	0.000	0.000	0.000	0.000
186	A	968	ARG	1	0.889	0.927	48.910	0.024	0.024	0.000	0.000	0.000	0.000
187	A	969	ILE	0	0.023	0.001	49.315	0.000	0.000	0.000	0.000	0.000	0.000
188	A	970	ARG	1	0.870	0.943	52.945	0.012	0.012	0.000	0.000	0.000	0.000
189	A	971	PHE	0	0.037	0.019	55.730	0.001	0.001	0.000	0.000	0.000	0.000
190	A	972	MET	0	-0.034	-0.012	49.205	0.000	0.000	0.000	0.000	0.000	0.000
191	A	973	LEU	0	-0.008	-0.021	49.742	0.000	0.000	0.000	0.000	0.000	0.000
192	A	974	GLN	0	-0.028	-0.031	52.765	0.001	0.001	0.000	0.000	0.000	0.000
193	A	975	ASP	-1	-0.856	-0.900	53.173	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	976	VAL	0	-0.031	-0.016	48.787	0.001	0.001	0.000	0.000	0.000	0.000
195	A	977	ILE	0	-0.068	-0.046	51.950	0.001	0.001	0.000	0.000	0.000	0.000
196	A	978	ASP	-1	-0.862	-0.920	54.462	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	979	LEU	0	0.005	-0.007	50.656	0.001	0.001	0.000	0.000	0.000	0.000
198	A	980	ARG	1	0.731	0.851	50.626	0.000	0.000	0.000	0.000	0.000	0.000
199	A	981	LEU	0	-0.030	-0.009	53.527	0.001	0.001	0.000	0.000	0.000	0.000
200	A	982	CYS	0	-0.023	-0.004	56.427	0.001	0.001	0.000	0.000	0.000	0.000
201	A	983	ASN	0	-0.070	-0.047	54.611	0.000	0.000	0.000	0.000	0.000	0.000
202	A	984	TRP	0	-0.081	-0.062	48.227	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	985	VAL	0	-0.030	0.003	52.242	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	986	SER	0	0.008	0.005	53.941	-0.001	-0.001	0.000	0.000	0.000	0.000

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