FMO DATABASE

FMODB ID: MNJGZ

Calculation Name: 4B9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q99MV1

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:

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	196
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2132211.580491
FMO2-HF: Nuclear repulsion	2053513.365173
FMO2-HF: Total energy	-78698.215318
FMO2-MP2: Total energy	-78923.57827

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:697:LEU)

Summations of interaction energy for fragment #1(A:697:LEU)

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.
-10.283	-2.245	3.496	-3.161	-8.373	-0.001

Interaction energy analysis for fragmet #1(A:697:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.023

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	699	TRP	0	0.009	-0.004	3.811	-1.271	1.471	-0.024	-1.347	-1.372	0.004
4	A	700	THR	0	0.042	0.019	6.292	-0.004	-0.004	0.000	0.000	0.000	0.000
5	A	701	TRP	0	0.018	0.019	10.026	0.062	0.062	0.000	0.000	0.000	0.000
6	A	702	VAL	0	0.005	-0.010	13.198	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	703	GLU	-1	-0.905	-0.935	15.026	-0.647	-0.647	0.000	0.000	0.000	0.000
8	A	704	PHE	0	-0.027	-0.024	18.278	0.042	0.042	0.000	0.000	0.000	0.000
9	A	705	THR	0	-0.057	-0.021	22.038	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	706	VAL	0	0.009	-0.023	25.135	0.005	0.005	0.000	0.000	0.000	0.000
11	A	707	ASP	-1	-0.865	-0.925	27.870	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	708	GLU	-1	-0.804	-0.867	24.326	-0.251	-0.251	0.000	0.000	0.000	0.000
13	A	709	THR	0	-0.039	-0.026	28.430	0.002	0.002	0.000	0.000	0.000	0.000
14	A	710	VAL	0	-0.010	-0.017	24.716	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	711	ASP	-1	-0.841	-0.906	28.108	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	712	VAL	0	-0.015	-0.007	24.981	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	713	VAL	0	-0.001	-0.010	25.266	0.016	0.016	0.000	0.000	0.000	0.000
18	A	714	VAL	0	0.013	0.012	25.245	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	715	CYS	0	-0.058	0.001	21.358	0.010	0.010	0.000	0.000	0.000	0.000
20	A	716	MET	0	0.023	0.007	21.667	0.018	0.018	0.000	0.000	0.000	0.000
21	A	717	MET	0	-0.037	-0.032	24.545	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	718	TYR	0	-0.039	-0.004	21.931	0.018	0.018	0.000	0.000	0.000	0.000
23	A	719	SER	0	-0.059	-0.037	28.390	0.009	0.009	0.000	0.000	0.000	0.000
24	A	720	PRO	0	0.045	0.003	29.746	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	721	GLY	0	-0.008	-0.003	29.482	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	722	GLU	-1	-0.895	-0.922	23.218	-0.172	-0.172	0.000	0.000	0.000	0.000
27	A	723	PHE	0	-0.003	0.001	25.243	0.016	0.016	0.000	0.000	0.000	0.000
28	A	724	TYR	0	-0.032	-0.028	18.868	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	725	CYS	0	-0.020	0.002	21.930	0.026	0.026	0.000	0.000	0.000	0.000
30	A	726	HIS	0	0.007	0.002	18.953	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	727	PHE	0	0.046	-0.005	20.940	0.016	0.016	0.000	0.000	0.000	0.000
32	A	728	LEU	0	-0.038	-0.022	21.882	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	729	LYS	1	0.823	0.885	20.478	0.314	0.314	0.000	0.000	0.000	0.000
34	A	730	ASP	-1	-0.889	-0.949	19.887	-0.285	-0.285	0.000	0.000	0.000	0.000
35	A	731	ASP	-1	-0.847	-0.908	20.349	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	732	ALA	0	-0.005	0.017	18.939	0.006	0.006	0.000	0.000	0.000	0.000
37	A	733	LEU	0	0.015	-0.009	18.966	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	734	GLU	-1	-0.935	-0.956	20.884	-0.102	-0.102	0.000	0.000	0.000	0.000
39	A	735	LYS	1	0.817	0.872	16.490	0.217	0.217	0.000	0.000	0.000	0.000
40	A	736	LEU	0	-0.027	-0.010	15.057	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	737	ASP	-1	-0.892	-0.942	16.766	-0.094	-0.094	0.000	0.000	0.000	0.000
42	A	738	ASP	-1	-0.912	-0.955	17.681	-0.061	-0.061	0.000	0.000	0.000	0.000
43	A	739	LEU	0	-0.090	-0.040	10.450	0.021	0.021	0.000	0.000	0.000	0.000
44	A	740	ASN	0	0.030	-0.012	14.140	0.019	0.019	0.000	0.000	0.000	0.000
45	A	741	GLN	0	-0.025	0.003	15.772	0.026	0.026	0.000	0.000	0.000	0.000
46	A	742	SER	0	-0.025	-0.018	13.503	0.028	0.028	0.000	0.000	0.000	0.000
47	A	743	LEU	0	-0.040	-0.029	9.518	0.041	0.041	0.000	0.000	0.000	0.000
48	A	744	ALA	0	0.026	0.030	13.385	0.036	0.036	0.000	0.000	0.000	0.000
49	A	745	ASP	-1	-0.907	-0.950	16.399	0.095	0.095	0.000	0.000	0.000	0.000
50	A	746	TYR	0	-0.122	-0.091	7.773	0.057	0.057	0.000	0.000	0.000	0.000
51	A	747	CYS	0	-0.079	-0.039	12.143	0.045	0.045	0.000	0.000	0.000	0.000
52	A	748	ALA	0	0.010	0.025	13.979	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	749	GLN	0	-0.043	-0.024	14.516	0.037	0.037	0.000	0.000	0.000	0.000
54	A	750	LYS	1	0.910	0.936	16.669	-0.222	-0.222	0.000	0.000	0.000	0.000
55	A	751	PRO	0	0.023	0.011	14.332	0.031	0.031	0.000	0.000	0.000	0.000
56	A	752	PRO	0	0.060	0.028	9.908	0.029	0.029	0.000	0.000	0.000	0.000
57	A	753	ASN	0	-0.061	-0.011	10.299	0.011	0.011	0.000	0.000	0.000	0.000
58	A	754	GLY	0	-0.031	-0.017	10.984	0.085	0.085	0.000	0.000	0.000	0.000
59	A	755	PHE	0	0.049	0.027	5.129	0.060	0.060	0.000	0.000	0.000	0.000
60	A	756	LYS	1	0.894	0.944	8.659	-0.665	-0.665	0.000	0.000	0.000	0.000
61	A	757	ALA	0	0.014	0.004	8.139	0.135	0.135	0.000	0.000	0.000	0.000
62	A	758	GLU	-1	-0.915	-0.962	8.194	0.312	0.312	0.000	0.000	0.000	0.000
63	A	759	ILE	0	0.018	-0.003	8.538	0.000	0.000	0.000	0.000	0.000	0.000
64	A	760	GLY	0	0.011	0.012	8.880	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	761	ARG	1	0.876	0.962	3.630	-2.050	-1.734	0.007	-0.049	-0.274	0.000
66	A	762	PRO	0	0.022	0.005	2.513	-1.250	0.000	0.798	-0.381	-1.668	0.002
67	A	763	CYS	0	-0.087	-0.039	4.026	0.289	0.638	0.005	-0.085	-0.268	0.000
68	A	764	CYS	0	0.003	0.015	6.109	-0.198	-0.198	0.000	0.000	0.000	0.000
69	A	765	ALA	0	0.029	0.015	9.112	0.070	0.070	0.000	0.000	0.000	0.000
70	A	766	PHE	0	-0.002	-0.001	12.235	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	767	PHE	0	0.015	0.014	15.753	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	768	SER	0	0.008	-0.015	18.296	0.001	0.001	0.000	0.000	0.000	0.000
73	A	769	GLY	0	-0.047	-0.021	21.710	0.002	0.002	0.000	0.000	0.000	0.000
74	A	770	ASP	-1	-0.823	-0.896	20.815	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	771	GLY	0	-0.040	-0.001	21.283	0.004	0.004	0.000	0.000	0.000	0.000
76	A	772	ASN	0	-0.034	-0.020	18.233	0.019	0.019	0.000	0.000	0.000	0.000
77	A	773	TRP	0	-0.027	-0.013	12.635	0.012	0.012	0.000	0.000	0.000	0.000
78	A	774	TYR	0	-0.030	-0.022	13.154	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	775	ARG	1	0.737	0.823	8.326	0.549	0.549	0.000	0.000	0.000	0.000
80	A	776	ALA	0	-0.001	-0.009	8.379	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	777	LEU	0	0.006	0.014	7.027	0.005	0.005	0.000	0.000	0.000	0.000
82	A	778	VAL	0	-0.033	-0.010	8.347	0.023	0.023	0.000	0.000	0.000	0.000
83	A	779	LYS	1	0.874	0.928	10.367	0.086	0.086	0.000	0.000	0.000	0.000
84	A	780	GLU	-1	-0.873	-0.946	13.685	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	781	ILE	0	0.003	0.006	12.738	0.023	0.023	0.000	0.000	0.000	0.000
86	A	782	LEU	0	-0.044	-0.009	16.469	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	783	PRO	0	-0.002	-0.011	20.101	0.014	0.014	0.000	0.000	0.000	0.000
88	A	784	SER	0	-0.028	-0.010	22.075	0.007	0.007	0.000	0.000	0.000	0.000
89	A	785	GLY	0	0.018	0.016	19.307	0.006	0.006	0.000	0.000	0.000	0.000
90	A	786	ASN	0	-0.042	-0.026	18.016	0.031	0.031	0.000	0.000	0.000	0.000
91	A	787	VAL	0	-0.013	-0.018	12.395	0.002	0.002	0.000	0.000	0.000	0.000
92	A	788	LYS	1	0.899	0.965	15.896	0.005	0.005	0.000	0.000	0.000	0.000
93	A	789	VAL	0	0.012	0.003	11.922	0.005	0.005	0.000	0.000	0.000	0.000
94	A	790	HIS	0	0.002	0.005	12.807	-0.029	-0.029	0.000	0.000	0.000	0.000
95	A	791	PHE	0	0.067	0.020	12.277	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	792	VAL	0	0.010	0.010	9.732	0.003	0.003	0.000	0.000	0.000	0.000
97	A	793	ASP	-1	-0.736	-0.833	12.537	-0.413	-0.413	0.000	0.000	0.000	0.000
98	A	794	TYR	0	0.005	-0.008	14.981	0.019	0.019	0.000	0.000	0.000	0.000
99	A	795	GLY	0	0.032	0.016	16.649	0.014	0.014	0.000	0.000	0.000	0.000
100	A	796	ASN	0	-0.068	-0.034	18.236	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	797	VAL	0	-0.030	-0.029	17.009	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	798	GLU	-1	-0.858	-0.907	17.332	-0.039	-0.039	0.000	0.000	0.000	0.000
103	A	799	GLU	-1	-0.915	-0.970	17.699	0.032	0.032	0.000	0.000	0.000	0.000
104	A	800	VAL	0	0.015	0.017	14.862	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	801	THR	0	-0.018	-0.028	17.477	0.008	0.008	0.000	0.000	0.000	0.000
106	A	802	THR	0	0.036	0.000	14.301	0.001	0.001	0.000	0.000	0.000	0.000
107	A	803	ASP	-1	-0.929	-0.951	14.296	0.230	0.230	0.000	0.000	0.000	0.000
108	A	804	GLN	0	-0.033	-0.003	15.736	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	805	LEU	0	0.002	0.001	10.583	-0.019	-0.019	0.000	0.000	0.000	0.000
110	A	806	GLN	0	-0.009	-0.012	9.376	0.056	0.056	0.000	0.000	0.000	0.000
111	A	807	ALA	0	0.013	0.008	5.013	0.041	0.041	0.000	0.000	0.000	0.000
112	A	808	ILE	0	0.033	0.029	2.763	-0.736	-0.158	0.285	-0.152	-0.710	-0.001
113	A	809	LEU	0	-0.016	-0.001	3.336	-0.987	0.053	0.098	-0.415	-0.723	-0.003
114	A	810	PRO	0	0.057	0.003	2.466	-1.444	-0.573	0.853	-0.298	-1.426	0.002
115	A	811	GLN	0	0.019	0.017	3.810	-0.400	-0.351	0.008	0.009	-0.067	0.000
116	A	812	PHE	0	-0.005	-0.009	6.457	-0.036	-0.036	0.000	0.000	0.000	0.000
117	A	813	LEU	0	-0.016	-0.014	2.517	-1.342	-0.499	1.466	-0.443	-1.865	-0.005
118	A	814	LEU	0	-0.033	0.000	6.501	-0.103	-0.103	0.000	0.000	0.000	0.000
119	A	815	LEU	0	-0.011	0.017	9.224	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	816	PRO	0	0.065	0.041	10.494	-0.081	-0.081	0.000	0.000	0.000	0.000
121	A	817	PHE	0	-0.033	-0.023	6.355	0.058	0.058	0.000	0.000	0.000	0.000
122	A	818	GLN	0	0.039	-0.017	12.137	0.042	0.042	0.000	0.000	0.000	0.000
123	A	819	GLY	0	-0.009	0.015	15.361	0.040	0.040	0.000	0.000	0.000	0.000
124	A	820	MET	0	-0.055	-0.009	15.264	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	821	GLN	0	0.023	0.017	18.703	0.013	0.013	0.000	0.000	0.000	0.000
126	A	822	CYS	0	-0.070	-0.037	20.703	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	823	TRP	0	-0.063	-0.033	22.808	0.010	0.010	0.000	0.000	0.000	0.000
128	A	824	LEU	0	-0.016	-0.011	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	825	VAL	0	0.030	0.022	30.025	0.001	0.001	0.000	0.000	0.000	0.000
130	A	826	ASP	-1	-0.928	-0.968	32.292	-0.118	-0.118	0.000	0.000	0.000	0.000
131	A	827	ILE	0	-0.034	-0.031	34.063	0.010	0.010	0.000	0.000	0.000	0.000
132	A	828	GLN	0	-0.049	-0.026	35.079	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	829	PRO	0	-0.005	-0.018	35.304	0.005	0.005	0.000	0.000	0.000	0.000
134	A	830	PRO	0	-0.003	0.011	38.069	0.001	0.001	0.000	0.000	0.000	0.000
135	A	831	ASN	0	-0.032	-0.012	41.511	0.004	0.004	0.000	0.000	0.000	0.000
136	A	832	LYS	1	0.961	0.961	38.497	0.067	0.067	0.000	0.000	0.000	0.000
137	A	833	HIS	0	0.016	0.020	34.215	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	834	TRP	0	0.078	0.033	31.530	0.008	0.008	0.000	0.000	0.000	0.000
139	A	835	THR	0	0.034	0.018	36.405	0.003	0.003	0.000	0.000	0.000	0.000
140	A	836	LYS	1	1.004	0.971	35.164	0.051	0.051	0.000	0.000	0.000	0.000
141	A	837	GLU	-1	-0.928	-0.959	37.879	-0.053	-0.053	0.000	0.000	0.000	0.000
142	A	838	ALA	0	0.021	0.012	37.815	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	839	THR	0	-0.003	-0.012	32.668	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	840	ALA	0	-0.007	0.002	35.049	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	841	ARG	1	0.874	0.889	37.358	0.067	0.067	0.000	0.000	0.000	0.000
146	A	842	PHE	0	0.012	0.016	30.224	0.001	0.001	0.000	0.000	0.000	0.000
147	A	843	GLN	0	0.028	0.005	30.331	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	844	ALA	0	-0.047	-0.024	34.302	0.000	0.000	0.000	0.000	0.000	0.000
149	A	845	CYM	-1	-0.893	-0.875	37.187	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	846	VAL	0	0.023	0.009	31.337	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	847	VAL	0	-0.018	-0.002	32.009	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	848	GLY	0	-0.031	-0.011	31.527	0.004	0.004	0.000	0.000	0.000	0.000
153	A	849	LEU	0	-0.017	-0.001	31.945	0.005	0.005	0.000	0.000	0.000	0.000
154	A	850	LYS	1	0.878	0.944	30.038	0.107	0.107	0.000	0.000	0.000	0.000
155	A	851	LEU	0	-0.049	-0.011	30.884	0.005	0.005	0.000	0.000	0.000	0.000
156	A	852	GLN	0	0.021	0.005	30.607	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	853	ALA	0	0.001	-0.002	27.707	0.005	0.005	0.000	0.000	0.000	0.000
158	A	854	ARG	1	0.882	0.936	29.751	0.138	0.138	0.000	0.000	0.000	0.000
159	A	855	VAL	0	0.010	0.000	24.483	0.002	0.002	0.000	0.000	0.000	0.000
160	A	856	VAL	0	-0.027	-0.013	27.624	0.001	0.001	0.000	0.000	0.000	0.000
161	A	857	GLU	-1	-0.873	-0.924	27.064	-0.184	-0.184	0.000	0.000	0.000	0.000
162	A	858	ILE	0	0.007	0.016	21.319	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	859	THR	0	-0.056	-0.033	21.389	0.004	0.004	0.000	0.000	0.000	0.000
164	A	860	ALA	0	0.015	0.003	16.632	-0.020	-0.020	0.000	0.000	0.000	0.000
165	A	861	ASN	0	-0.081	-0.047	15.469	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	862	GLY	0	0.099	0.053	18.159	0.037	0.037	0.000	0.000	0.000	0.000
167	A	863	VAL	0	-0.048	-0.013	20.282	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	864	GLY	0	0.044	0.026	23.288	0.014	0.014	0.000	0.000	0.000	0.000
169	A	865	VAL	0	-0.031	-0.042	26.047	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	866	GLU	-1	-0.832	-0.890	28.832	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	867	LEU	0	-0.003	0.006	28.703	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	868	THR	0	-0.004	-0.022	32.651	0.010	0.010	0.000	0.000	0.000	0.000
173	A	869	ASP	-1	-0.811	-0.870	34.885	-0.083	-0.083	0.000	0.000	0.000	0.000
174	A	870	LEU	0	-0.012	-0.020	36.141	0.004	0.004	0.000	0.000	0.000	0.000
175	A	871	SER	0	-0.037	-0.034	38.762	0.004	0.004	0.000	0.000	0.000	0.000
176	A	872	THR	0	-0.039	-0.020	40.160	0.006	0.006	0.000	0.000	0.000	0.000
177	A	873	PRO	0	0.005	-0.017	42.917	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	874	TYR	0	-0.068	-0.015	45.311	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	875	PRO	0	0.006	-0.001	40.566	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	876	LYS	1	0.833	0.891	38.606	0.078	0.078	0.000	0.000	0.000	0.000
181	A	877	ILE	0	0.022	0.010	36.986	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	878	ILE	0	-0.003	-0.003	34.406	0.005	0.005	0.000	0.000	0.000	0.000
183	A	879	SER	0	0.053	-0.015	35.573	0.008	0.008	0.000	0.000	0.000	0.000
184	A	880	ASP	-1	-0.820	-0.909	37.350	-0.082	-0.082	0.000	0.000	0.000	0.000
185	A	881	VAL	0	-0.082	-0.037	40.142	0.006	0.006	0.000	0.000	0.000	0.000
186	A	882	LEU	0	0.020	0.013	36.066	0.005	0.005	0.000	0.000	0.000	0.000
187	A	883	ILE	0	-0.016	0.000	39.580	0.003	0.003	0.000	0.000	0.000	0.000
188	A	884	ARG	1	0.900	0.952	42.565	0.074	0.074	0.000	0.000	0.000	0.000
189	A	885	GLU	-1	-0.885	-0.933	43.841	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	886	GLN	0	-0.101	-0.046	45.312	0.002	0.002	0.000	0.000	0.000	0.000
191	A	887	LEU	0	0.007	0.016	40.863	0.001	0.001	0.000	0.000	0.000	0.000
192	A	888	VAL	0	-0.054	-0.029	37.273	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	889	LEU	0	-0.024	0.006	40.184	0.003	0.003	0.000	0.000	0.000	0.000
194	A	890	ARG	1	0.948	0.957	39.537	0.082	0.082	0.000	0.000	0.000	0.000
195	A	891	CYS	0	-0.025	0.001	35.944	0.004	0.004	0.000	0.000	0.000	0.000
196	A	892	GLY	0	-0.011	0.004	39.224	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:697:LEU)