FMO DATABASE

FMODB ID: 2NQQR

Calculation Name: 4B89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B89

Chain ID: A

ChEMBL ID:

UniProt ID: P25655

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2957397.992694
FMO2-HF: Nuclear repulsion	2866139.973601
FMO2-HF: Total energy	-91258.019094
FMO2-MP2: Total energy	-91528.091318

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:770:GLU)

Summations of interaction energy for fragment #1(A:770:GLU)

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.
-210.745	-214.298	31.81	-15.568	-12.688	0.168

Interaction energy analysis for fragmet #1(A:770:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.816 / q_NPA : -0.902

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	772	ILE	0	-0.005	0.005	3.407	4.718	7.551	-0.004	-1.430	-1.399	-0.001
4	A	773	PRO	0	0.017	-0.003	6.065	-3.256	-3.256	0.000	0.000	0.000	0.000
5	A	774	LEU	0	-0.013	-0.005	9.388	-0.826	-0.826	0.000	0.000	0.000	0.000
6	A	775	LYS	1	0.859	0.909	12.527	-19.485	-19.485	0.000	0.000	0.000	0.000
7	A	776	PHE	0	-0.007	-0.001	15.490	-0.849	-0.849	0.000	0.000	0.000	0.000
8	A	777	PHE	0	0.014	-0.008	15.427	-0.895	-0.895	0.000	0.000	0.000	0.000
9	A	778	ALA	0	0.002	0.011	16.232	0.821	0.821	0.000	0.000	0.000	0.000
10	A	779	VAL	0	-0.034	-0.021	16.396	-0.712	-0.712	0.000	0.000	0.000	0.000
11	A	780	ASP	-1	-0.823	-0.884	18.952	12.174	12.174	0.000	0.000	0.000	0.000
12	A	781	GLU	-1	-0.761	-0.855	19.812	13.921	13.921	0.000	0.000	0.000	0.000
13	A	782	VAL	0	-0.034	-0.018	23.199	-0.349	-0.349	0.000	0.000	0.000	0.000
14	A	783	SER	0	-0.023	-0.002	26.063	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	784	CYS	0	-0.028	-0.021	29.228	-0.245	-0.245	0.000	0.000	0.000	0.000
16	A	785	GLN	0	0.038	0.025	30.977	0.075	0.075	0.000	0.000	0.000	0.000
17	A	786	ILE	0	-0.019	-0.002	33.452	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	787	ASN	0	0.049	0.019	31.600	0.433	0.433	0.000	0.000	0.000	0.000
19	A	788	GLN	0	-0.050	-0.030	27.862	0.002	0.002	0.000	0.000	0.000	0.000
20	A	789	GLU	-1	-0.850	-0.907	29.190	8.564	8.564	0.000	0.000	0.000	0.000
21	A	790	GLY	0	-0.037	-0.025	27.896	0.155	0.155	0.000	0.000	0.000	0.000
22	A	791	ALA	0	0.006	0.001	28.551	-0.269	-0.269	0.000	0.000	0.000	0.000
23	A	792	PRO	0	0.035	0.032	30.815	0.173	0.173	0.000	0.000	0.000	0.000
24	A	793	LYS	1	0.985	0.962	32.373	-8.265	-8.265	0.000	0.000	0.000	0.000
25	A	794	ASP	-1	-0.741	-0.871	33.959	7.608	7.608	0.000	0.000	0.000	0.000
26	A	795	VAL	0	-0.032	-0.004	33.484	-0.072	-0.072	0.000	0.000	0.000	0.000
27	A	796	VAL	0	-0.032	-0.018	29.857	0.057	0.057	0.000	0.000	0.000	0.000
28	A	797	GLU	-1	-0.934	-0.960	32.490	7.567	7.567	0.000	0.000	0.000	0.000
29	A	798	LYS	1	0.895	0.947	35.086	-7.441	-7.441	0.000	0.000	0.000	0.000
30	A	799	VAL	0	-0.014	-0.009	31.185	-0.021	-0.021	0.000	0.000	0.000	0.000
31	A	800	LEU	0	-0.023	-0.016	28.977	0.068	0.068	0.000	0.000	0.000	0.000
32	A	801	PHE	0	0.008	0.017	32.894	-0.033	-0.033	0.000	0.000	0.000	0.000
33	A	802	VAL	0	0.017	0.006	35.628	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	803	LEU	0	-0.038	-0.029	29.373	-0.017	-0.017	0.000	0.000	0.000	0.000
35	A	804	ASN	0	0.007	0.018	32.204	0.260	0.260	0.000	0.000	0.000	0.000
36	A	805	ASN	0	-0.034	-0.020	34.532	-0.229	-0.229	0.000	0.000	0.000	0.000
37	A	806	VAL	0	-0.048	-0.006	34.954	-0.236	-0.236	0.000	0.000	0.000	0.000
38	A	807	THR	0	0.010	-0.005	37.119	0.058	0.058	0.000	0.000	0.000	0.000
39	A	808	LEU	0	0.038	-0.005	37.991	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	809	ALA	0	0.014	0.017	40.634	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	810	ASN	0	0.006	0.006	41.116	0.003	0.003	0.000	0.000	0.000	0.000
42	A	811	LEU	0	0.039	0.030	37.535	0.020	0.020	0.000	0.000	0.000	0.000
43	A	812	ASN	0	0.036	0.004	40.811	0.196	0.196	0.000	0.000	0.000	0.000
44	A	813	ASN	0	0.053	0.028	43.164	0.008	0.008	0.000	0.000	0.000	0.000
45	A	814	LYS	1	0.861	0.941	38.983	-7.133	-7.133	0.000	0.000	0.000	0.000
46	A	815	VAL	0	0.001	-0.007	37.387	0.126	0.126	0.000	0.000	0.000	0.000
47	A	816	ASP	-1	-0.842	-0.914	39.636	6.779	6.779	0.000	0.000	0.000	0.000
48	A	817	GLU	-1	-0.875	-0.923	40.972	6.637	6.637	0.000	0.000	0.000	0.000
49	A	818	LEU	0	-0.007	-0.010	33.958	0.076	0.076	0.000	0.000	0.000	0.000
50	A	819	LYS	1	0.856	0.925	37.871	-6.952	-6.952	0.000	0.000	0.000	0.000
51	A	820	LYS	1	0.821	0.918	39.561	-6.533	-6.533	0.000	0.000	0.000	0.000
52	A	821	SER	0	-0.005	-0.005	37.025	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	822	LEU	0	-0.067	-0.035	31.626	0.148	0.148	0.000	0.000	0.000	0.000
54	A	823	THR	0	0.042	0.008	35.642	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	824	PRO	0	0.051	-0.013	34.227	0.218	0.218	0.000	0.000	0.000	0.000
56	A	825	ASN	0	-0.012	0.014	32.671	0.199	0.199	0.000	0.000	0.000	0.000
57	A	826	TYR	0	0.048	0.029	30.655	0.189	0.189	0.000	0.000	0.000	0.000
58	A	827	PHE	0	0.054	0.022	29.792	0.187	0.187	0.000	0.000	0.000	0.000
59	A	828	SER	0	0.056	0.036	24.348	0.327	0.327	0.000	0.000	0.000	0.000
60	A	829	TRP	0	0.022	0.016	24.942	0.337	0.337	0.000	0.000	0.000	0.000
61	A	830	PHE	0	0.055	0.012	25.510	0.261	0.261	0.000	0.000	0.000	0.000
62	A	831	SER	0	0.009	-0.022	24.676	0.068	0.068	0.000	0.000	0.000	0.000
63	A	832	THR	0	0.004	-0.010	19.780	0.481	0.481	0.000	0.000	0.000	0.000
64	A	833	TYR	0	0.014	0.034	21.472	0.321	0.321	0.000	0.000	0.000	0.000
65	A	834	LEU	0	0.016	0.005	23.418	0.178	0.178	0.000	0.000	0.000	0.000
66	A	835	VAL	0	-0.007	-0.008	19.611	0.117	0.117	0.000	0.000	0.000	0.000
67	A	836	THR	0	-0.090	-0.069	17.584	0.335	0.335	0.000	0.000	0.000	0.000
68	A	837	GLN	0	-0.030	-0.023	19.242	0.118	0.118	0.000	0.000	0.000	0.000
69	A	838	ARG	1	0.836	0.914	22.004	-9.962	-9.962	0.000	0.000	0.000	0.000
70	A	839	ALA	0	0.018	0.013	22.599	0.025	0.025	0.000	0.000	0.000	0.000
71	A	840	LYS	1	0.913	0.968	14.600	-15.603	-15.603	0.000	0.000	0.000	0.000
72	A	841	THR	0	0.017	0.004	19.631	0.474	0.474	0.000	0.000	0.000	0.000
73	A	842	GLU	-1	-0.809	-0.864	21.898	9.773	9.773	0.000	0.000	0.000	0.000
74	A	843	PRO	0	0.009	-0.009	24.083	-0.219	-0.219	0.000	0.000	0.000	0.000
75	A	844	ASN	0	-0.028	-0.018	26.374	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	845	TYR	0	0.041	0.024	28.825	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	846	HIS	0	-0.084	-0.029	23.875	-0.267	-0.267	0.000	0.000	0.000	0.000
78	A	847	ASP	-1	-0.798	-0.885	28.890	8.234	8.234	0.000	0.000	0.000	0.000
79	A	848	LEU	0	0.043	0.030	32.399	-0.123	-0.123	0.000	0.000	0.000	0.000
80	A	849	TYR	0	-0.024	-0.048	27.549	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	850	SER	0	-0.053	-0.033	30.427	-0.061	-0.061	0.000	0.000	0.000	0.000
82	A	851	LYS	1	0.851	0.903	31.580	-8.151	-8.151	0.000	0.000	0.000	0.000
83	A	852	VAL	0	0.026	0.018	33.132	-0.191	-0.191	0.000	0.000	0.000	0.000
84	A	853	ILE	0	-0.037	-0.015	28.558	-0.084	-0.084	0.000	0.000	0.000	0.000
85	A	854	VAL	0	-0.044	-0.029	33.093	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	855	ALA	0	-0.003	0.004	35.871	-0.152	-0.152	0.000	0.000	0.000	0.000
87	A	856	MET	0	-0.040	-0.017	34.489	-0.210	-0.210	0.000	0.000	0.000	0.000
88	A	857	GLY	0	-0.013	0.015	37.224	-0.098	-0.098	0.000	0.000	0.000	0.000
89	A	858	SER	0	-0.012	0.007	34.421	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	859	GLY	0	0.029	-0.002	33.859	0.204	0.204	0.000	0.000	0.000	0.000
91	A	860	LEU	0	0.034	0.017	30.502	0.270	0.270	0.000	0.000	0.000	0.000
92	A	861	LEU	0	0.004	0.010	29.299	0.334	0.334	0.000	0.000	0.000	0.000
93	A	862	HIS	0	-0.046	-0.035	28.839	0.259	0.259	0.000	0.000	0.000	0.000
94	A	863	GLN	0	-0.003	-0.011	27.869	0.472	0.472	0.000	0.000	0.000	0.000
95	A	864	PHE	0	0.061	0.019	24.920	0.470	0.470	0.000	0.000	0.000	0.000
96	A	865	MET	0	-0.013	0.024	23.982	0.622	0.622	0.000	0.000	0.000	0.000
97	A	866	VAL	0	0.012	0.011	23.405	0.493	0.493	0.000	0.000	0.000	0.000
98	A	867	ASN	0	-0.012	0.011	21.389	0.820	0.820	0.000	0.000	0.000	0.000
99	A	868	VAL	0	0.044	0.021	19.160	0.741	0.741	0.000	0.000	0.000	0.000
100	A	869	THR	0	-0.034	-0.033	18.242	0.689	0.689	0.000	0.000	0.000	0.000
101	A	870	LEU	0	-0.016	-0.010	17.934	0.631	0.631	0.000	0.000	0.000	0.000
102	A	871	ARG	1	0.812	0.864	15.484	-13.451	-13.451	0.000	0.000	0.000	0.000
103	A	872	GLN	0	-0.001	-0.003	13.733	0.981	0.981	0.000	0.000	0.000	0.000
104	A	873	LEU	0	-0.008	-0.012	13.167	0.877	0.877	0.000	0.000	0.000	0.000
105	A	874	PHE	0	0.021	0.019	10.397	0.825	0.825	0.000	0.000	0.000	0.000
106	A	875	VAL	0	0.013	0.019	8.109	1.606	1.606	0.000	0.000	0.000	0.000
107	A	876	LEU	0	-0.008	0.003	8.216	1.861	1.861	0.000	0.000	0.000	0.000
108	A	877	LEU	0	-0.010	-0.011	9.392	1.332	1.332	0.000	0.000	0.000	0.000
109	A	878	SER	0	-0.004	0.000	7.800	0.566	0.566	0.000	0.000	0.000	0.000
110	A	879	THR	0	-0.006	-0.007	4.280	4.143	4.196	-0.001	-0.021	-0.030	0.000
111	A	880	LYS	1	0.811	0.894	1.755	-151.665	-158.444	31.816	-14.100	-10.937	0.169
112	A	881	ASP	-1	-0.820	-0.911	4.367	30.284	30.624	-0.001	-0.017	-0.322	0.000
113	A	882	GLU	-1	-0.786	-0.915	6.029	21.262	21.262	0.000	0.000	0.000	0.000
114	A	883	GLN	0	-0.064	-0.031	9.476	-3.303	-3.303	0.000	0.000	0.000	0.000
115	A	884	ALA	0	-0.004	0.013	6.267	-1.743	-1.743	0.000	0.000	0.000	0.000
116	A	885	ILE	0	-0.046	-0.002	8.326	-1.311	-1.311	0.000	0.000	0.000	0.000
117	A	886	ASP	-1	-0.789	-0.885	10.215	14.681	14.681	0.000	0.000	0.000	0.000
118	A	887	LYS	1	0.881	0.902	12.690	-20.779	-20.779	0.000	0.000	0.000	0.000
119	A	888	LYS	1	0.884	0.952	15.984	-12.569	-12.569	0.000	0.000	0.000	0.000
120	A	889	HIS	0	0.044	0.012	14.961	-0.174	-0.174	0.000	0.000	0.000	0.000
121	A	890	LEU	0	0.009	0.015	13.910	-0.493	-0.493	0.000	0.000	0.000	0.000
122	A	891	LYS	1	0.850	0.910	16.230	-14.033	-14.033	0.000	0.000	0.000	0.000
123	A	892	ASN	0	-0.031	-0.025	19.738	-0.916	-0.916	0.000	0.000	0.000	0.000
124	A	893	LEU	0	0.048	0.016	15.828	-0.555	-0.555	0.000	0.000	0.000	0.000
125	A	894	ALA	0	0.001	0.016	19.398	-0.323	-0.323	0.000	0.000	0.000	0.000
126	A	895	SER	0	0.025	0.004	20.872	-0.651	-0.651	0.000	0.000	0.000	0.000
127	A	896	TRP	0	0.017	0.019	22.197	-0.634	-0.634	0.000	0.000	0.000	0.000
128	A	897	LEU	0	0.041	0.016	21.036	-0.353	-0.353	0.000	0.000	0.000	0.000
129	A	898	GLY	0	0.013	0.019	23.904	-0.352	-0.352	0.000	0.000	0.000	0.000
130	A	899	CYS	0	-0.081	-0.043	26.709	-0.480	-0.480	0.000	0.000	0.000	0.000
131	A	900	ILE	0	0.027	0.017	24.980	-0.428	-0.428	0.000	0.000	0.000	0.000
132	A	901	THR	0	-0.053	-0.040	26.538	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	902	LEU	0	0.028	0.020	27.831	-0.361	-0.361	0.000	0.000	0.000	0.000
134	A	903	ALA	0	0.040	0.024	30.775	-0.314	-0.314	0.000	0.000	0.000	0.000
135	A	904	LEU	0	-0.063	-0.019	31.890	-0.328	-0.328	0.000	0.000	0.000	0.000
136	A	905	ASN	0	-0.071	-0.047	34.272	-0.154	-0.154	0.000	0.000	0.000	0.000
137	A	906	LYS	1	0.933	0.982	31.541	-8.726	-8.726	0.000	0.000	0.000	0.000
138	A	907	PRO	0	0.058	0.024	30.681	0.209	0.209	0.000	0.000	0.000	0.000
139	A	908	ILE	0	0.031	0.023	24.100	0.084	0.084	0.000	0.000	0.000	0.000
140	A	909	LYS	1	0.864	0.923	26.253	-10.632	-10.632	0.000	0.000	0.000	0.000
141	A	910	HIS	0	0.099	0.042	25.073	0.321	0.321	0.000	0.000	0.000	0.000
142	A	911	LYS	1	0.875	0.933	24.063	-10.976	-10.976	0.000	0.000	0.000	0.000
143	A	912	ASN	0	-0.108	-0.060	21.423	-0.188	-0.188	0.000	0.000	0.000	0.000
144	A	913	ILE	0	0.038	0.017	19.687	0.747	0.747	0.000	0.000	0.000	0.000
145	A	914	ALA	0	0.018	0.033	21.135	-0.733	-0.733	0.000	0.000	0.000	0.000
146	A	915	PHE	0	0.047	-0.004	21.799	0.431	0.431	0.000	0.000	0.000	0.000
147	A	916	ARG	1	0.960	0.975	22.676	-10.398	-10.398	0.000	0.000	0.000	0.000
148	A	917	GLU	-1	-0.872	-0.932	21.198	13.491	13.491	0.000	0.000	0.000	0.000
149	A	918	MET	0	-0.027	-0.003	16.104	0.470	0.470	0.000	0.000	0.000	0.000
150	A	919	LEU	0	-0.024	-0.008	18.414	0.708	0.708	0.000	0.000	0.000	0.000
151	A	920	ILE	0	0.017	0.009	20.435	0.338	0.338	0.000	0.000	0.000	0.000
152	A	921	GLU	-1	-0.756	-0.864	15.543	18.224	18.224	0.000	0.000	0.000	0.000
153	A	922	ALA	0	0.006	-0.002	15.709	0.982	0.982	0.000	0.000	0.000	0.000
154	A	923	TYR	0	-0.013	-0.018	16.794	0.590	0.590	0.000	0.000	0.000	0.000
155	A	924	LYS	1	0.871	0.936	17.413	-15.768	-15.768	0.000	0.000	0.000	0.000
156	A	925	GLU	-1	-0.936	-0.966	11.934	25.203	25.203	0.000	0.000	0.000	0.000
157	A	926	ASN	0	-0.072	-0.021	13.062	0.690	0.690	0.000	0.000	0.000	0.000
158	A	927	ARG	1	0.860	0.924	8.263	-28.343	-28.343	0.000	0.000	0.000	0.000
159	A	928	LEU	0	-0.013	-0.012	14.172	-0.740	-0.740	0.000	0.000	0.000	0.000
160	A	929	GLU	-1	-0.816	-0.892	15.614	16.173	16.173	0.000	0.000	0.000	0.000
161	A	930	ILE	0	-0.019	0.009	11.663	-0.733	-0.733	0.000	0.000	0.000	0.000
162	A	931	VAL	0	0.013	-0.010	15.009	-0.975	-0.975	0.000	0.000	0.000	0.000
163	A	932	VAL	0	0.011	0.011	17.249	-0.896	-0.896	0.000	0.000	0.000	0.000
164	A	933	PRO	0	-0.014	-0.009	18.386	-0.760	-0.760	0.000	0.000	0.000	0.000
165	A	934	PHE	0	0.017	0.010	17.336	-0.555	-0.555	0.000	0.000	0.000	0.000
166	A	935	VAL	0	0.029	0.009	19.402	-0.663	-0.663	0.000	0.000	0.000	0.000
167	A	936	THR	0	-0.010	-0.015	22.419	-0.491	-0.491	0.000	0.000	0.000	0.000
168	A	937	LYS	1	0.835	0.911	22.233	-12.168	-12.168	0.000	0.000	0.000	0.000
169	A	938	ILE	0	-0.009	0.012	20.849	-0.430	-0.430	0.000	0.000	0.000	0.000
170	A	939	LEU	0	0.002	-0.011	24.768	-0.490	-0.490	0.000	0.000	0.000	0.000
171	A	940	GLN	0	0.050	0.022	27.570	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	941	ARG	1	0.874	0.949	27.623	-10.349	-10.349	0.000	0.000	0.000	0.000
173	A	942	ALA	0	-0.023	-0.017	30.274	-0.229	-0.229	0.000	0.000	0.000	0.000
174	A	943	SER	0	-0.069	-0.043	32.518	-0.321	-0.321	0.000	0.000	0.000	0.000
175	A	944	GLU	-1	-0.843	-0.926	34.042	8.549	8.549	0.000	0.000	0.000	0.000
176	A	945	SER	0	-0.067	-0.017	34.445	-0.184	-0.184	0.000	0.000	0.000	0.000
177	A	946	LYS	1	0.983	0.988	36.415	-7.302	-7.302	0.000	0.000	0.000	0.000
178	A	947	ILE	0	-0.036	-0.012	36.511	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	948	PHE	0	0.006	-0.007	33.221	0.066	0.066	0.000	0.000	0.000	0.000
180	A	949	LYS	1	0.981	1.038	34.799	-7.388	-7.388	0.000	0.000	0.000	0.000
181	A	950	PRO	0	0.013	0.030	35.559	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	951	PRO	0	0.003	0.000	38.065	-0.122	-0.122	0.000	0.000	0.000	0.000
183	A	952	ASN	0	0.007	-0.018	35.149	0.222	0.222	0.000	0.000	0.000	0.000
184	A	953	PRO	0	0.072	0.013	36.029	0.219	0.219	0.000	0.000	0.000	0.000
185	A	954	TRP	0	-0.019	0.007	27.208	0.128	0.128	0.000	0.000	0.000	0.000
186	A	955	THR	0	-0.002	-0.025	31.333	0.390	0.390	0.000	0.000	0.000	0.000
187	A	956	VAL	0	0.032	0.008	31.936	0.209	0.209	0.000	0.000	0.000	0.000
188	A	957	GLY	0	-0.035	-0.017	31.894	0.085	0.085	0.000	0.000	0.000	0.000
189	A	958	ILE	0	-0.010	-0.005	26.451	0.258	0.258	0.000	0.000	0.000	0.000
190	A	959	LEU	0	0.007	0.009	28.611	0.245	0.245	0.000	0.000	0.000	0.000
191	A	960	LYS	1	0.869	0.919	30.893	-8.985	-8.985	0.000	0.000	0.000	0.000
192	A	961	LEU	0	0.020	0.027	24.694	-0.033	-0.033	0.000	0.000	0.000	0.000
193	A	962	LEU	0	-0.013	-0.010	24.344	0.281	0.281	0.000	0.000	0.000	0.000
194	A	963	ILE	0	-0.008	-0.008	27.539	0.098	0.098	0.000	0.000	0.000	0.000
195	A	964	GLU	-1	-0.692	-0.800	28.608	10.954	10.954	0.000	0.000	0.000	0.000
196	A	965	LEU	0	-0.017	-0.016	23.076	0.110	0.110	0.000	0.000	0.000	0.000
197	A	966	ASN	0	0.013	0.006	26.501	0.412	0.412	0.000	0.000	0.000	0.000
198	A	967	GLU	-1	-0.958	-0.967	28.166	9.516	9.516	0.000	0.000	0.000	0.000
199	A	968	LYS	1	0.804	0.884	27.753	-10.686	-10.686	0.000	0.000	0.000	0.000
200	A	969	ALA	0	-0.044	-0.022	22.804	0.257	0.257	0.000	0.000	0.000	0.000
201	A	970	ASN	0	-0.031	0.002	23.538	0.060	0.060	0.000	0.000	0.000	0.000
202	A	971	TRP	0	0.019	0.012	21.950	0.751	0.751	0.000	0.000	0.000	0.000
203	A	972	LYS	1	0.898	0.915	18.294	-17.006	-17.006	0.000	0.000	0.000	0.000
204	A	973	LEU	0	0.090	0.035	23.203	-0.093	-0.093	0.000	0.000	0.000	0.000
205	A	974	SER	0	0.011	-0.006	21.861	-0.267	-0.267	0.000	0.000	0.000	0.000
206	A	975	LEU	0	-0.022	-0.009	19.760	-0.129	-0.129	0.000	0.000	0.000	0.000
207	A	976	THR	0	0.044	0.027	23.965	-0.126	-0.126	0.000	0.000	0.000	0.000
208	A	977	PHE	0	0.014	0.009	26.643	-0.317	-0.317	0.000	0.000	0.000	0.000
209	A	978	GLU	-1	-0.803	-0.891	23.141	11.937	11.937	0.000	0.000	0.000	0.000
210	A	979	VAL	0	-0.004	-0.003	26.125	-0.243	-0.243	0.000	0.000	0.000	0.000
211	A	980	GLU	-1	-0.934	-0.967	28.413	9.181	9.181	0.000	0.000	0.000	0.000
212	A	981	VAL	0	-0.067	-0.034	28.992	-0.392	-0.392	0.000	0.000	0.000	0.000
213	A	982	LEU	0	-0.030	-0.001	27.518	-0.222	-0.222	0.000	0.000	0.000	0.000
214	A	983	LEU	0	0.000	0.011	30.456	-0.286	-0.286	0.000	0.000	0.000	0.000
215	A	984	LYS	1	0.987	0.994	33.632	-9.003	-9.003	0.000	0.000	0.000	0.000
216	A	985	SER	0	-0.072	-0.035	32.695	-0.220	-0.220	0.000	0.000	0.000	0.000
217	A	986	PHE	0	-0.004	-0.014	31.487	-0.168	-0.168	0.000	0.000	0.000	0.000
218	A	987	ASN	0	-0.047	-0.020	36.626	-0.182	-0.182	0.000	0.000	0.000	0.000
219	A	988	LEU	0	-0.014	0.005	36.237	-0.150	-0.150	0.000	0.000	0.000	0.000
220	A	989	THR	0	-0.004	-0.016	36.997	0.104	0.104	0.000	0.000	0.000	0.000
221	A	990	THR	0	0.082	0.027	33.818	0.003	0.003	0.000	0.000	0.000	0.000
222	A	991	LYS	1	0.981	0.997	36.058	-7.219	-7.219	0.000	0.000	0.000	0.000
223	A	992	SER	0	-0.061	-0.031	38.455	-0.141	-0.141	0.000	0.000	0.000	0.000
224	A	993	LEU	0	0.005	0.007	34.935	-0.060	-0.060	0.000	0.000	0.000	0.000
225	A	994	LYS	1	0.985	0.994	37.525	-7.915	-7.915	0.000	0.000	0.000	0.000
226	A	995	PRO	0	0.054	0.056	32.957	0.060	0.060	0.000	0.000	0.000	0.000
227	A	996	SER	0	-0.120	-0.087	29.989	-0.256	-0.256	0.000	0.000	0.000	0.000
228	A	997	ASN	0	0.015	-0.015	31.792	0.109	0.109	0.000	0.000	0.000	0.000
229	A	998	PHE	0	-0.030	-0.027	27.100	-0.193	-0.193	0.000	0.000	0.000	0.000
230	A	999	ILE	0	-0.018	0.015	24.119	0.163	0.163	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:770:GLU)