FMO DATABASE

FMODB ID: MVMJZ

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	OptH
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	-2449645.266384
FMO2-HF: Nuclear repulsion	2363681.238467
FMO2-HF: Total energy	-85964.027916
FMO2-MP2: Total energy	-86207.698641

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.
-2.352	2.275	3.732	-3.576	-4.785	-0.022

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 : 0.014 / q_NPA : -0.007

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	0.019	0.011	3.851	0.302	2.067	-0.016	-0.795	-0.955	0.001
4	A	747	GLU	-1	-0.883	-0.946	2.262	-1.971	-1.525	1.399	-0.676	-1.169	0.003
5	A	748	ASN	0	-0.024	-0.023	2.434	-5.730	-3.427	2.349	-2.075	-2.577	-0.026
6	A	749	ILE	0	0.060	0.038	4.306	0.801	0.914	0.000	-0.030	-0.084	0.000
7	A	750	LYS	1	1.041	1.017	7.434	1.669	1.669	0.000	0.000	0.000	0.000
8	A	751	THR	0	-0.010	0.002	5.996	0.184	0.184	0.000	0.000	0.000	0.000
9	A	752	GLN	0	-0.026	0.011	8.397	0.482	0.482	0.000	0.000	0.000	0.000
10	A	753	GLU	-1	-0.894	-0.959	10.179	-0.780	-0.780	0.000	0.000	0.000	0.000
11	A	754	LEU	0	-0.035	-0.002	11.532	0.141	0.141	0.000	0.000	0.000	0.000
12	A	755	PHE	0	0.024	0.000	10.711	0.088	0.088	0.000	0.000	0.000	0.000
13	A	756	ARG	1	0.956	0.983	14.090	0.555	0.555	0.000	0.000	0.000	0.000
14	A	757	LYS	1	0.921	0.978	15.916	0.469	0.469	0.000	0.000	0.000	0.000
15	A	758	VAL	0	0.022	-0.002	16.056	0.045	0.045	0.000	0.000	0.000	0.000
16	A	759	ARG	1	0.956	0.974	16.524	0.179	0.179	0.000	0.000	0.000	0.000
17	A	760	SER	0	-0.048	-0.011	20.043	0.033	0.033	0.000	0.000	0.000	0.000
18	A	761	ILE	0	-0.032	-0.023	21.083	0.020	0.020	0.000	0.000	0.000	0.000
19	A	762	LEU	0	-0.027	-0.020	20.914	0.018	0.018	0.000	0.000	0.000	0.000
20	A	763	ASN	0	-0.024	-0.016	22.410	0.032	0.032	0.000	0.000	0.000	0.000
21	A	764	LYS	1	0.918	0.987	25.719	0.181	0.181	0.000	0.000	0.000	0.000
22	A	765	LEU	0	0.034	0.012	28.552	0.007	0.007	0.000	0.000	0.000	0.000
23	A	766	THR	0	-0.017	0.000	31.528	0.011	0.011	0.000	0.000	0.000	0.000
24	A	767	PRO	0	-0.032	-0.010	30.974	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	768	GLN	0	0.038	0.035	27.707	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	769	MET	0	-0.016	-0.016	31.145	0.005	0.005	0.000	0.000	0.000	0.000
27	A	770	PHE	0	0.077	0.009	30.018	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	771	ASN	0	0.058	0.024	30.633	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	772	GLN	0	0.003	-0.006	29.839	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	773	LEU	0	0.045	0.023	26.935	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	774	MET	0	0.031	0.009	26.083	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	775	LYS	1	0.923	0.975	26.267	0.139	0.139	0.000	0.000	0.000	0.000
33	A	776	GLN	0	0.017	0.003	24.080	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	777	VAL	0	0.031	0.001	21.171	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	778	SER	0	-0.072	-0.027	21.186	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	779	GLY	0	0.005	0.008	21.149	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	780	LEU	0	-0.091	-0.053	17.250	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	781	THR	0	0.012	0.007	13.314	0.021	0.021	0.000	0.000	0.000	0.000
39	A	782	VAL	0	-0.029	-0.004	13.229	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	783	ASP	-1	-0.780	-0.880	10.211	-0.666	-0.666	0.000	0.000	0.000	0.000
41	A	784	THR	0	0.036	0.023	7.274	0.046	0.046	0.000	0.000	0.000	0.000
42	A	785	GLU	-1	-0.883	-0.949	10.234	0.297	0.297	0.000	0.000	0.000	0.000
43	A	786	GLU	-1	-0.864	-0.951	7.500	0.870	0.870	0.000	0.000	0.000	0.000
44	A	787	ARG	1	0.772	0.851	6.096	1.419	1.419	0.000	0.000	0.000	0.000
45	A	788	LEU	0	0.012	-0.009	11.065	0.003	0.003	0.000	0.000	0.000	0.000
46	A	789	LYS	1	0.873	0.932	13.430	-0.314	-0.314	0.000	0.000	0.000	0.000
47	A	790	GLY	0	0.053	0.038	13.078	0.010	0.010	0.000	0.000	0.000	0.000
48	A	791	VAL	0	-0.008	-0.006	14.065	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	792	ILE	0	-0.001	-0.010	16.487	0.005	0.005	0.000	0.000	0.000	0.000
50	A	793	ASP	-1	-0.841	-0.923	16.442	0.190	0.190	0.000	0.000	0.000	0.000
51	A	794	LEU	0	-0.028	-0.013	15.353	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	795	VAL	0	-0.023	-0.010	19.107	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	796	PHE	0	-0.029	-0.023	22.066	0.005	0.005	0.000	0.000	0.000	0.000
54	A	797	GLU	-1	-0.949	-0.977	19.089	0.032	0.032	0.000	0.000	0.000	0.000
55	A	798	LYS	1	0.863	0.946	23.315	0.077	0.077	0.000	0.000	0.000	0.000
56	A	799	ALA	0	-0.013	-0.011	25.115	0.001	0.001	0.000	0.000	0.000	0.000
57	A	800	ILE	0	-0.128	-0.067	26.174	0.007	0.007	0.000	0.000	0.000	0.000
58	A	801	ASP	-1	-0.926	-0.957	27.299	-0.033	-0.033	0.000	0.000	0.000	0.000
59	A	802	GLU	-1	-0.855	-0.924	29.073	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	803	PRO	0	0.036	0.023	31.351	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	804	SER	0	-0.016	-0.010	32.773	0.002	0.002	0.000	0.000	0.000	0.000
62	A	805	PHE	0	0.020	0.026	31.367	0.001	0.001	0.000	0.000	0.000	0.000
63	A	806	SER	0	-0.021	-0.037	30.772	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	807	VAL	0	0.049	0.025	31.460	0.001	0.001	0.000	0.000	0.000	0.000
65	A	808	ALA	0	-0.018	0.000	30.603	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	809	TYR	0	0.069	0.024	26.607	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	810	ALA	0	0.022	0.022	26.981	0.000	0.000	0.000	0.000	0.000	0.000
68	A	811	ASN	0	0.000	-0.012	28.636	0.002	0.002	0.000	0.000	0.000	0.000
69	A	812	MET	0	-0.018	-0.009	21.314	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	813	CYS	0	-0.017	-0.007	24.018	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	814	ARG	1	0.926	0.954	24.995	0.036	0.036	0.000	0.000	0.000	0.000
72	A	815	CYS	0	-0.034	0.000	25.184	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	816	LEU	0	0.016	0.005	19.939	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	817	VAL	0	-0.089	-0.023	21.513	0.004	0.004	0.000	0.000	0.000	0.000
75	A	818	THR	0	-0.049	-0.016	23.683	0.015	0.015	0.000	0.000	0.000	0.000
76	A	819	LEU	0	0.022	-0.001	18.293	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	820	LYS	1	0.881	0.960	17.787	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	821	VAL	0	0.019	0.001	13.195	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	822	PRO	0	0.023	0.032	12.176	0.073	0.073	0.000	0.000	0.000	0.000
80	A	832	ASN	0	0.015	-0.001	17.056	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	833	PHE	0	0.113	0.047	20.035	0.022	0.022	0.000	0.000	0.000	0.000
82	A	834	ARG	1	1.028	0.994	21.437	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	835	LYS	1	0.912	0.992	17.262	-0.237	-0.237	0.000	0.000	0.000	0.000
84	A	836	LEU	0	0.004	0.002	16.472	0.019	0.019	0.000	0.000	0.000	0.000
85	A	837	LEU	0	0.047	0.026	20.506	0.007	0.007	0.000	0.000	0.000	0.000
86	A	838	LEU	0	0.024	0.021	23.334	0.002	0.002	0.000	0.000	0.000	0.000
87	A	839	ASN	0	0.003	-0.006	20.337	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	840	ARG	1	0.848	0.936	20.134	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	841	CYS	0	-0.022	-0.009	22.744	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	842	GLN	0	0.046	-0.004	26.503	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	843	LYS	1	0.976	1.023	20.182	-0.223	-0.223	0.000	0.000	0.000	0.000
92	A	844	GLU	-1	-0.879	-0.962	25.358	0.096	0.096	0.000	0.000	0.000	0.000
93	A	845	PHE	0	0.054	0.013	27.961	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	846	GLU	-1	-0.858	-0.922	27.215	0.152	0.152	0.000	0.000	0.000	0.000
95	A	847	LYS	1	0.821	0.927	26.333	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	848	ASP	-1	-0.924	-0.970	29.020	0.076	0.076	0.000	0.000	0.000	0.000
97	A	849	LYS	1	0.826	0.911	31.612	-0.142	-0.142	0.000	0.000	0.000	0.000
98	A	850	ALA	0	-0.034	0.000	31.082	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	881	ALA	0	0.074	0.023	38.941	0.000	0.000	0.000	0.000	0.000	0.000
100	A	882	LYS	1	0.947	0.978	36.338	-0.074	-0.074	0.000	0.000	0.000	0.000
101	A	883	ASP	-1	-0.819	-0.915	38.728	0.048	0.048	0.000	0.000	0.000	0.000
102	A	884	LYS	1	0.974	0.987	35.515	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	885	ALA	0	-0.016	-0.014	35.058	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	886	ARG	1	0.922	0.957	35.666	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	887	ARG	1	0.901	0.961	37.236	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	888	ARG	1	0.947	0.969	26.427	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	889	SER	0	-0.038	-0.027	33.209	0.001	0.001	0.000	0.000	0.000	0.000
108	A	890	ILE	0	0.015	0.011	34.841	0.001	0.001	0.000	0.000	0.000	0.000
109	A	891	GLY	0	0.027	0.010	33.731	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	892	ASN	0	0.026	0.000	29.134	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	893	ILE	0	0.020	0.004	31.768	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	894	LYS	1	0.941	0.996	34.366	0.003	0.003	0.000	0.000	0.000	0.000
113	A	895	PHE	0	0.003	-0.009	26.050	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	896	ILE	0	0.014	-0.006	29.566	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	897	GLY	0	0.043	0.011	31.478	0.001	0.001	0.000	0.000	0.000	0.000
116	A	898	GLU	-1	-0.911	-0.960	32.274	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	899	LEU	0	-0.033	-0.031	26.825	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	900	PHE	0	-0.012	-0.011	30.980	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	901	LYS	1	0.928	0.973	33.469	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	902	LEU	0	-0.041	-0.011	31.328	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	903	LYS	1	0.917	0.951	32.106	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	904	MET	0	-0.095	-0.017	27.546	0.004	0.004	0.000	0.000	0.000	0.000
123	A	905	LEU	0	0.006	-0.001	27.572	0.010	0.010	0.000	0.000	0.000	0.000
124	A	906	THR	0	0.037	0.013	30.569	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	907	GLU	-1	-0.832	-0.937	33.070	0.045	0.045	0.000	0.000	0.000	0.000
126	A	908	ALA	0	-0.051	-0.023	34.106	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	909	ILE	0	0.041	0.028	30.335	0.002	0.002	0.000	0.000	0.000	0.000
128	A	910	MET	0	0.008	0.012	33.734	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	911	HIS	0	0.029	0.031	36.624	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	912	ASP	-1	-0.879	-0.921	33.707	0.092	0.092	0.000	0.000	0.000	0.000
131	A	913	CYS	0	-0.112	-0.058	34.858	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	914	VAL	0	0.034	0.022	37.210	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	915	VAL	0	0.038	0.023	39.687	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	916	LYS	1	0.777	0.893	36.299	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	917	LEU	0	-0.051	-0.037	39.463	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	918	LEU	0	-0.002	0.003	41.751	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	919	LYS	1	0.843	0.960	37.626	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	920	ASN	0	-0.065	-0.037	39.772	0.003	0.003	0.000	0.000	0.000	0.000
139	A	921	HIS	0	0.081	0.046	43.995	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	922	ASP	-1	-0.774	-0.866	44.158	0.028	0.028	0.000	0.000	0.000	0.000
141	A	923	GLU	-1	-0.855	-0.959	46.632	0.013	0.013	0.000	0.000	0.000	0.000
142	A	924	GLU	-1	-0.892	-0.954	41.667	0.015	0.015	0.000	0.000	0.000	0.000
143	A	925	SER	0	-0.051	-0.040	42.394	0.000	0.000	0.000	0.000	0.000	0.000
144	A	926	LEU	0	0.058	0.023	43.447	0.000	0.000	0.000	0.000	0.000	0.000
145	A	927	GLU	-1	-0.768	-0.862	45.654	0.005	0.005	0.000	0.000	0.000	0.000
146	A	928	CYS	0	-0.049	-0.024	39.977	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	929	LEU	0	-0.001	-0.004	42.501	0.000	0.000	0.000	0.000	0.000	0.000
148	A	930	CYS	0	0.025	0.012	43.940	0.000	0.000	0.000	0.000	0.000	0.000
149	A	931	ARG	1	0.861	0.949	43.467	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	932	LEU	0	-0.032	-0.014	38.160	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	933	LEU	0	0.025	-0.008	42.125	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	934	THR	0	-0.013	-0.008	44.719	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	935	THR	0	-0.082	-0.039	41.138	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	936	ILE	0	-0.019	-0.015	38.930	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	937	GLY	0	0.017	0.019	42.434	0.003	0.003	0.000	0.000	0.000	0.000
156	A	938	LYS	1	0.999	0.979	45.261	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	939	ASP	-1	-0.985	-0.972	41.130	0.019	0.019	0.000	0.000	0.000	0.000
158	A	940	LEU	0	-0.021	-0.018	38.943	0.004	0.004	0.000	0.000	0.000	0.000
159	A	941	ASP	-1	-0.803	-0.882	42.610	0.035	0.035	0.000	0.000	0.000	0.000
160	A	942	PHE	0	0.079	0.035	43.050	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	943	GLU	-1	-0.792	-0.927	45.857	0.034	0.034	0.000	0.000	0.000	0.000
162	A	944	LYS	1	0.818	0.911	44.442	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	945	ALA	0	-0.059	-0.035	43.395	0.004	0.004	0.000	0.000	0.000	0.000
164	A	946	LYS	1	0.891	0.973	45.354	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	947	PRO	0	0.078	0.045	47.411	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	948	ARG	1	0.968	0.976	39.957	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	949	MET	0	0.004	0.030	44.252	0.000	0.000	0.000	0.000	0.000	0.000
168	A	950	ASP	-1	-0.852	-0.912	47.576	0.034	0.034	0.000	0.000	0.000	0.000
169	A	951	GLN	0	-0.055	-0.015	47.668	0.000	0.000	0.000	0.000	0.000	0.000
170	A	952	TYR	0	-0.019	-0.034	41.941	0.000	0.000	0.000	0.000	0.000	0.000
171	A	953	PHE	0	0.014	-0.026	47.643	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	954	ASN	0	0.039	0.036	51.245	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	955	GLN	0	-0.046	-0.031	47.154	0.000	0.000	0.000	0.000	0.000	0.000
174	A	956	MET	0	-0.019	-0.011	47.512	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	957	GLU	-1	-0.880	-0.927	51.909	0.024	0.024	0.000	0.000	0.000	0.000
176	A	958	LYS	1	0.949	0.989	54.230	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	959	ILE	0	-0.064	-0.054	49.759	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	960	VAL	0	0.016	-0.003	54.225	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	961	LYS	1	0.951	0.968	56.808	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	962	GLU	-1	-0.930	-0.956	57.250	0.026	0.026	0.000	0.000	0.000	0.000
181	A	963	ARG	1	0.989	0.995	57.420	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	964	LYS	1	0.821	0.944	53.536	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	965	THR	0	0.016	0.006	52.421	0.000	0.000	0.000	0.000	0.000	0.000
184	A	966	SER	0	0.082	0.047	53.321	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	967	SER	0	0.021	-0.014	55.980	0.001	0.001	0.000	0.000	0.000	0.000
186	A	968	ARG	1	0.940	0.959	48.906	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	969	ILE	0	0.033	0.012	49.570	0.000	0.000	0.000	0.000	0.000	0.000
188	A	970	ARG	1	0.859	0.935	53.042	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	971	PHE	0	0.034	0.019	55.784	0.001	0.001	0.000	0.000	0.000	0.000
190	A	972	MET	0	-0.048	-0.018	49.303	0.000	0.000	0.000	0.000	0.000	0.000
191	A	973	LEU	0	-0.011	-0.026	49.873	0.001	0.001	0.000	0.000	0.000	0.000
192	A	974	GLN	0	-0.026	-0.029	52.684	0.000	0.000	0.000	0.000	0.000	0.000
193	A	975	ASP	-1	-0.828	-0.883	53.137	0.008	0.008	0.000	0.000	0.000	0.000
194	A	976	VAL	0	-0.063	-0.028	48.568	0.000	0.000	0.000	0.000	0.000	0.000
195	A	977	ILE	0	-0.050	-0.042	51.674	0.001	0.001	0.000	0.000	0.000	0.000
196	A	978	ASP	-1	-0.870	-0.924	54.186	0.014	0.014	0.000	0.000	0.000	0.000
197	A	979	LEU	0	-0.022	-0.020	50.010	0.000	0.000	0.000	0.000	0.000	0.000
198	A	980	ARG	1	0.813	0.899	50.649	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	981	LEU	0	-0.043	-0.016	53.071	0.000	0.000	0.000	0.000	0.000	0.000
200	A	982	CYS	0	-0.011	0.006	55.955	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	983	ASN	0	-0.052	-0.034	54.028	0.000	0.000	0.000	0.000	0.000	0.000
202	A	984	TRP	0	-0.094	-0.076	48.172	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	985	VAL	0	-0.030	0.001	51.608	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	986	SER	0	0.002	-0.001	53.410	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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