FMO DATABASE

FMODB ID: 7677K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2956998.642669
FMO2-HF: Nuclear repulsion	2865741.405343
FMO2-HF: Total energy	-91257.237326
FMO2-MP2: Total energy	-91527.298743

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.
-152.932	-144.43	2.895	-5.301	-6.096	0.041

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 : -0.913 / q_NPA : -0.965

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	-0.019	-0.002	3.600	3.874	6.476	-0.009	-1.310	-1.284	0.002
4	A	773	PRO	0	0.014	-0.005	5.927	-2.763	-2.763	0.000	0.000	0.000	0.000
5	A	774	LEU	0	-0.011	-0.003	9.508	-0.849	-0.849	0.000	0.000	0.000	0.000
6	A	775	LYS	1	0.918	0.961	12.461	-18.552	-18.552	0.000	0.000	0.000	0.000
7	A	776	PHE	0	-0.004	0.000	15.491	-0.821	-0.821	0.000	0.000	0.000	0.000
8	A	777	PHE	0	0.013	-0.005	15.359	-0.849	-0.849	0.000	0.000	0.000	0.000
9	A	778	ALA	0	0.010	0.012	16.248	0.816	0.816	0.000	0.000	0.000	0.000
10	A	779	VAL	0	-0.041	-0.018	16.521	-0.676	-0.676	0.000	0.000	0.000	0.000
11	A	780	ASP	-1	-0.843	-0.904	18.987	12.263	12.263	0.000	0.000	0.000	0.000
12	A	781	GLU	-1	-0.875	-0.950	20.012	13.959	13.959	0.000	0.000	0.000	0.000
13	A	782	VAL	0	-0.036	-0.023	23.244	-0.355	-0.355	0.000	0.000	0.000	0.000
14	A	783	SER	0	-0.025	-0.002	26.113	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	784	CYS	0	-0.029	-0.022	29.259	-0.236	-0.236	0.000	0.000	0.000	0.000
16	A	785	GLN	0	0.041	0.026	31.030	0.127	0.127	0.000	0.000	0.000	0.000
17	A	786	ILE	0	-0.023	-0.001	33.391	-0.129	-0.129	0.000	0.000	0.000	0.000
18	A	787	ASN	0	0.050	0.012	31.288	0.477	0.477	0.000	0.000	0.000	0.000
19	A	788	GLN	0	-0.036	-0.026	27.876	0.036	0.036	0.000	0.000	0.000	0.000
20	A	789	GLU	-1	-0.855	-0.908	29.190	8.652	8.652	0.000	0.000	0.000	0.000
21	A	790	GLY	0	-0.036	-0.022	27.834	0.159	0.159	0.000	0.000	0.000	0.000
22	A	791	ALA	0	-0.004	-0.003	28.514	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	792	PRO	0	0.034	0.033	30.722	0.183	0.183	0.000	0.000	0.000	0.000
24	A	793	LYS	1	0.982	0.959	32.409	-8.412	-8.412	0.000	0.000	0.000	0.000
25	A	794	ASP	-1	-0.799	-0.897	33.876	7.689	7.689	0.000	0.000	0.000	0.000
26	A	795	VAL	0	-0.041	-0.016	33.372	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	796	VAL	0	-0.027	-0.018	29.747	0.054	0.054	0.000	0.000	0.000	0.000
28	A	797	GLU	-1	-0.925	-0.956	32.398	7.660	7.660	0.000	0.000	0.000	0.000
29	A	798	LYS	1	0.960	0.984	35.001	-7.487	-7.487	0.000	0.000	0.000	0.000
30	A	799	VAL	0	-0.013	-0.007	31.118	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	800	LEU	0	-0.034	-0.021	29.079	0.070	0.070	0.000	0.000	0.000	0.000
32	A	801	PHE	0	0.007	0.016	32.805	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	802	VAL	0	0.004	-0.004	35.420	-0.113	-0.113	0.000	0.000	0.000	0.000
34	A	803	LEU	0	-0.036	-0.030	29.272	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	804	ASN	0	0.014	0.014	32.035	0.255	0.255	0.000	0.000	0.000	0.000
36	A	805	ASN	0	-0.033	-0.009	34.449	-0.216	-0.216	0.000	0.000	0.000	0.000
37	A	806	VAL	0	-0.049	0.001	34.826	-0.229	-0.229	0.000	0.000	0.000	0.000
38	A	807	THR	0	0.013	0.000	37.028	0.056	0.056	0.000	0.000	0.000	0.000
39	A	808	LEU	0	0.036	-0.011	37.944	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	809	ALA	0	0.010	0.015	40.535	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	810	ASN	0	-0.019	-0.007	40.901	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	811	LEU	0	0.041	0.021	37.468	0.022	0.022	0.000	0.000	0.000	0.000
43	A	812	ASN	0	0.021	-0.004	40.701	0.194	0.194	0.000	0.000	0.000	0.000
44	A	813	ASN	0	0.068	0.036	43.051	0.034	0.034	0.000	0.000	0.000	0.000
45	A	814	LYS	1	0.905	0.963	38.907	-7.025	-7.025	0.000	0.000	0.000	0.000
46	A	815	VAL	0	0.010	0.000	37.316	0.137	0.137	0.000	0.000	0.000	0.000
47	A	816	ASP	-1	-0.902	-0.947	39.523	6.713	6.713	0.000	0.000	0.000	0.000
48	A	817	GLU	-1	-0.962	-0.985	40.869	6.717	6.717	0.000	0.000	0.000	0.000
49	A	818	LEU	0	-0.013	-0.015	33.852	0.085	0.085	0.000	0.000	0.000	0.000
50	A	819	LYS	1	0.907	0.959	37.757	-7.061	-7.061	0.000	0.000	0.000	0.000
51	A	820	LYS	1	0.904	0.976	39.443	-6.472	-6.472	0.000	0.000	0.000	0.000
52	A	821	SER	0	-0.018	-0.008	36.638	-0.075	-0.075	0.000	0.000	0.000	0.000
53	A	822	LEU	0	-0.054	-0.029	31.515	0.143	0.143	0.000	0.000	0.000	0.000
54	A	823	THR	0	0.045	0.002	35.527	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	824	PRO	0	0.047	-0.011	34.112	0.223	0.223	0.000	0.000	0.000	0.000
56	A	825	ASN	0	-0.008	0.019	32.577	0.190	0.190	0.000	0.000	0.000	0.000
57	A	826	TYR	0	0.061	0.037	30.553	0.262	0.262	0.000	0.000	0.000	0.000
58	A	827	PHE	0	0.034	0.011	29.674	0.192	0.192	0.000	0.000	0.000	0.000
59	A	828	SER	0	0.010	0.017	24.645	0.356	0.356	0.000	0.000	0.000	0.000
60	A	829	TRP	0	0.059	0.027	24.821	0.308	0.308	0.000	0.000	0.000	0.000
61	A	830	PHE	0	0.042	0.004	25.398	0.261	0.261	0.000	0.000	0.000	0.000
62	A	831	SER	0	0.005	-0.021	24.501	0.065	0.065	0.000	0.000	0.000	0.000
63	A	832	THR	0	0.025	0.010	19.718	0.515	0.515	0.000	0.000	0.000	0.000
64	A	833	TYR	0	0.018	0.029	21.362	0.324	0.324	0.000	0.000	0.000	0.000
65	A	834	LEU	0	0.016	0.004	23.317	0.178	0.178	0.000	0.000	0.000	0.000
66	A	835	VAL	0	-0.004	-0.005	19.412	0.110	0.110	0.000	0.000	0.000	0.000
67	A	836	THR	0	-0.094	-0.070	17.583	0.336	0.336	0.000	0.000	0.000	0.000
68	A	837	GLN	0	-0.025	-0.022	19.248	0.106	0.106	0.000	0.000	0.000	0.000
69	A	838	ARG	1	0.869	0.956	21.916	-9.943	-9.943	0.000	0.000	0.000	0.000
70	A	839	ALA	0	0.005	0.009	22.466	0.014	0.014	0.000	0.000	0.000	0.000
71	A	840	LYS	1	0.910	0.970	14.252	-15.931	-15.931	0.000	0.000	0.000	0.000
72	A	841	THR	0	0.023	0.001	19.643	0.461	0.461	0.000	0.000	0.000	0.000
73	A	842	GLU	-1	-0.861	-0.907	21.825	9.971	9.971	0.000	0.000	0.000	0.000
74	A	843	PRO	0	0.004	-0.011	23.985	-0.236	-0.236	0.000	0.000	0.000	0.000
75	A	844	ASN	0	-0.024	-0.018	26.291	-0.121	-0.121	0.000	0.000	0.000	0.000
76	A	845	TYR	0	0.035	0.023	28.742	-0.286	-0.286	0.000	0.000	0.000	0.000
77	A	846	HIS	0	-0.091	-0.037	23.825	-0.259	-0.259	0.000	0.000	0.000	0.000
78	A	847	ASP	-1	-0.805	-0.899	28.790	8.217	8.217	0.000	0.000	0.000	0.000
79	A	848	LEU	0	0.039	0.033	32.297	-0.119	-0.119	0.000	0.000	0.000	0.000
80	A	849	TYR	0	-0.010	-0.037	27.131	-0.213	-0.213	0.000	0.000	0.000	0.000
81	A	850	SER	0	-0.053	-0.036	30.289	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	851	LYS	1	0.875	0.922	31.465	-8.086	-8.086	0.000	0.000	0.000	0.000
83	A	852	VAL	0	0.033	0.025	32.980	-0.189	-0.189	0.000	0.000	0.000	0.000
84	A	853	ILE	0	-0.039	-0.019	28.455	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	854	VAL	0	-0.041	-0.025	32.971	-0.099	-0.099	0.000	0.000	0.000	0.000
86	A	855	ALA	0	0.009	0.013	35.746	-0.150	-0.150	0.000	0.000	0.000	0.000
87	A	856	MET	0	-0.040	-0.025	34.301	-0.227	-0.227	0.000	0.000	0.000	0.000
88	A	857	GLY	0	-0.020	0.008	37.099	-0.103	-0.103	0.000	0.000	0.000	0.000
89	A	858	SER	0	-0.005	0.012	34.209	-0.052	-0.052	0.000	0.000	0.000	0.000
90	A	859	GLY	0	0.024	-0.004	33.725	0.201	0.201	0.000	0.000	0.000	0.000
91	A	860	LEU	0	0.043	0.025	30.377	0.264	0.264	0.000	0.000	0.000	0.000
92	A	861	LEU	0	0.001	0.006	29.243	0.332	0.332	0.000	0.000	0.000	0.000
93	A	862	HIS	0	-0.056	-0.040	28.708	0.316	0.316	0.000	0.000	0.000	0.000
94	A	863	GLN	0	-0.001	-0.011	27.735	0.452	0.452	0.000	0.000	0.000	0.000
95	A	864	PHE	0	0.053	0.017	24.814	0.465	0.465	0.000	0.000	0.000	0.000
96	A	865	MET	0	-0.011	0.024	23.849	0.624	0.624	0.000	0.000	0.000	0.000
97	A	866	VAL	0	0.008	0.012	23.275	0.485	0.485	0.000	0.000	0.000	0.000
98	A	867	ASN	0	0.008	0.028	21.150	0.772	0.772	0.000	0.000	0.000	0.000
99	A	868	VAL	0	0.041	0.020	18.937	0.748	0.748	0.000	0.000	0.000	0.000
100	A	869	THR	0	-0.031	-0.032	18.111	0.692	0.692	0.000	0.000	0.000	0.000
101	A	870	LEU	0	-0.017	-0.009	17.805	0.624	0.624	0.000	0.000	0.000	0.000
102	A	871	ARG	1	0.885	0.932	15.414	-13.822	-13.822	0.000	0.000	0.000	0.000
103	A	872	GLN	0	0.016	-0.004	13.597	1.082	1.082	0.000	0.000	0.000	0.000
104	A	873	LEU	0	-0.012	-0.011	13.045	0.870	0.870	0.000	0.000	0.000	0.000
105	A	874	PHE	0	0.009	0.014	10.410	0.718	0.718	0.000	0.000	0.000	0.000
106	A	875	VAL	0	0.020	0.014	7.961	1.547	1.547	0.000	0.000	0.000	0.000
107	A	876	LEU	0	-0.007	0.005	8.092	1.806	1.806	0.000	0.000	0.000	0.000
108	A	877	LEU	0	-0.013	-0.013	9.297	1.224	1.224	0.000	0.000	0.000	0.000
109	A	878	SER	0	0.005	0.010	7.809	0.395	0.395	0.000	0.000	0.000	0.000
110	A	879	THR	0	0.010	0.001	4.158	3.976	4.041	-0.001	-0.023	-0.041	0.000
111	A	880	LYS	1	0.940	0.976	2.312	-95.663	-90.214	2.906	-3.943	-4.412	0.039
112	A	881	ASP	-1	-0.839	-0.918	4.284	30.101	30.487	-0.001	-0.025	-0.359	0.000
113	A	882	GLU	-1	-0.826	-0.946	5.946	20.330	20.330	0.000	0.000	0.000	0.000
114	A	883	GLN	0	-0.059	-0.034	9.318	-3.187	-3.187	0.000	0.000	0.000	0.000
115	A	884	ALA	0	-0.008	0.010	6.265	-1.527	-1.527	0.000	0.000	0.000	0.000
116	A	885	ILE	0	-0.056	-0.006	8.335	-1.206	-1.206	0.000	0.000	0.000	0.000
117	A	886	ASP	-1	-0.791	-0.892	10.175	14.729	14.729	0.000	0.000	0.000	0.000
118	A	887	LYS	1	0.902	0.926	12.754	-20.448	-20.448	0.000	0.000	0.000	0.000
119	A	888	LYS	1	0.893	0.963	15.938	-12.561	-12.561	0.000	0.000	0.000	0.000
120	A	889	HIS	0	0.054	0.017	14.907	-0.051	-0.051	0.000	0.000	0.000	0.000
121	A	890	LEU	0	0.015	0.022	13.932	-0.489	-0.489	0.000	0.000	0.000	0.000
122	A	891	LYS	1	0.924	0.956	16.146	-14.082	-14.082	0.000	0.000	0.000	0.000
123	A	892	ASN	0	-0.045	-0.031	19.647	-0.897	-0.897	0.000	0.000	0.000	0.000
124	A	893	LEU	0	0.054	0.016	15.785	-0.554	-0.554	0.000	0.000	0.000	0.000
125	A	894	ALA	0	0.009	0.020	19.429	-0.317	-0.317	0.000	0.000	0.000	0.000
126	A	895	SER	0	0.018	0.002	20.767	-0.616	-0.616	0.000	0.000	0.000	0.000
127	A	896	TRP	0	0.023	0.010	22.119	-0.615	-0.615	0.000	0.000	0.000	0.000
128	A	897	LEU	0	0.048	0.019	20.972	-0.354	-0.354	0.000	0.000	0.000	0.000
129	A	898	GLY	0	0.014	0.017	23.785	-0.351	-0.351	0.000	0.000	0.000	0.000
130	A	899	CYS	0	-0.066	-0.034	26.595	-0.506	-0.506	0.000	0.000	0.000	0.000
131	A	900	ILE	0	0.037	0.027	24.802	-0.418	-0.418	0.000	0.000	0.000	0.000
132	A	901	THR	0	-0.049	-0.033	26.355	-0.082	-0.082	0.000	0.000	0.000	0.000
133	A	902	LEU	0	0.026	0.011	27.829	-0.363	-0.363	0.000	0.000	0.000	0.000
134	A	903	ALA	0	0.051	0.028	30.657	-0.306	-0.306	0.000	0.000	0.000	0.000
135	A	904	LEU	0	-0.066	-0.019	31.753	-0.314	-0.314	0.000	0.000	0.000	0.000
136	A	905	ASN	0	-0.045	-0.027	34.156	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	906	LYS	1	0.924	0.975	31.447	-8.707	-8.707	0.000	0.000	0.000	0.000
138	A	907	PRO	0	0.060	0.027	30.590	0.201	0.201	0.000	0.000	0.000	0.000
139	A	908	ILE	0	0.042	0.023	23.991	0.090	0.090	0.000	0.000	0.000	0.000
140	A	909	LYS	1	0.862	0.923	26.190	-10.638	-10.638	0.000	0.000	0.000	0.000
141	A	910	HIS	0	0.099	0.042	25.073	0.354	0.354	0.000	0.000	0.000	0.000
142	A	911	LYS	1	0.925	0.968	24.032	-10.636	-10.636	0.000	0.000	0.000	0.000
143	A	912	ASN	0	-0.114	-0.065	21.441	-0.168	-0.168	0.000	0.000	0.000	0.000
144	A	913	ILE	0	0.037	0.013	19.704	0.734	0.734	0.000	0.000	0.000	0.000
145	A	914	ALA	0	0.018	0.033	20.956	-0.712	-0.712	0.000	0.000	0.000	0.000
146	A	915	PHE	0	0.039	-0.007	21.466	0.378	0.378	0.000	0.000	0.000	0.000
147	A	916	ARG	1	0.962	0.974	22.165	-10.235	-10.235	0.000	0.000	0.000	0.000
148	A	917	GLU	-1	-0.867	-0.933	20.912	13.106	13.106	0.000	0.000	0.000	0.000
149	A	918	MET	0	-0.043	-0.005	16.797	0.597	0.597	0.000	0.000	0.000	0.000
150	A	919	LEU	0	-0.017	-0.006	17.820	0.654	0.654	0.000	0.000	0.000	0.000
151	A	920	ILE	0	0.010	0.006	19.704	0.272	0.272	0.000	0.000	0.000	0.000
152	A	921	GLU	-1	-0.864	-0.947	14.723	18.594	18.594	0.000	0.000	0.000	0.000
153	A	922	ALA	0	0.002	-0.004	14.951	0.881	0.881	0.000	0.000	0.000	0.000
154	A	923	TYR	0	-0.018	-0.018	15.976	0.517	0.517	0.000	0.000	0.000	0.000
155	A	924	LYS	1	0.929	0.969	17.096	-14.712	-14.712	0.000	0.000	0.000	0.000
156	A	925	GLU	-1	-0.916	-0.953	11.730	23.748	23.748	0.000	0.000	0.000	0.000
157	A	926	ASN	0	-0.064	-0.015	12.357	0.321	0.321	0.000	0.000	0.000	0.000
158	A	927	ARG	1	0.880	0.938	7.794	-27.511	-27.511	0.000	0.000	0.000	0.000
159	A	928	LEU	0	-0.006	-0.010	13.660	-0.617	-0.617	0.000	0.000	0.000	0.000
160	A	929	GLU	-1	-0.811	-0.891	15.599	16.421	16.421	0.000	0.000	0.000	0.000
161	A	930	ILE	0	-0.031	0.003	11.701	-0.572	-0.572	0.000	0.000	0.000	0.000
162	A	931	VAL	0	0.012	-0.015	14.606	-0.885	-0.885	0.000	0.000	0.000	0.000
163	A	932	VAL	0	0.007	0.011	17.009	-0.831	-0.831	0.000	0.000	0.000	0.000
164	A	933	PRO	0	-0.003	-0.004	18.341	-0.719	-0.719	0.000	0.000	0.000	0.000
165	A	934	PHE	0	0.009	0.007	17.201	-0.516	-0.516	0.000	0.000	0.000	0.000
166	A	935	VAL	0	0.027	0.005	19.312	-0.616	-0.616	0.000	0.000	0.000	0.000
167	A	936	THR	0	-0.001	-0.012	22.327	-0.421	-0.421	0.000	0.000	0.000	0.000
168	A	937	LYS	1	0.935	0.962	22.125	-11.953	-11.953	0.000	0.000	0.000	0.000
169	A	938	ILE	0	-0.016	0.009	20.765	-0.415	-0.415	0.000	0.000	0.000	0.000
170	A	939	LEU	0	0.005	-0.008	24.664	-0.474	-0.474	0.000	0.000	0.000	0.000
171	A	940	GLN	0	0.060	0.031	27.482	-0.145	-0.145	0.000	0.000	0.000	0.000
172	A	941	ARG	1	0.821	0.931	27.477	-10.310	-10.310	0.000	0.000	0.000	0.000
173	A	942	ALA	0	-0.015	-0.013	30.170	-0.215	-0.215	0.000	0.000	0.000	0.000
174	A	943	SER	0	-0.054	-0.034	32.411	-0.340	-0.340	0.000	0.000	0.000	0.000
175	A	944	GLU	-1	-0.875	-0.945	34.068	8.428	8.428	0.000	0.000	0.000	0.000
176	A	945	SER	0	-0.071	-0.021	34.439	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	946	LYS	1	0.962	0.969	36.303	-7.313	-7.313	0.000	0.000	0.000	0.000
178	A	947	ILE	0	-0.038	-0.007	36.266	-0.140	-0.140	0.000	0.000	0.000	0.000
179	A	948	PHE	0	-0.008	-0.017	33.111	0.051	0.051	0.000	0.000	0.000	0.000
180	A	949	LYS	1	0.993	1.039	34.692	-7.334	-7.334	0.000	0.000	0.000	0.000
181	A	950	PRO	0	0.011	0.030	35.438	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	951	PRO	0	0.010	0.002	37.943	-0.116	-0.116	0.000	0.000	0.000	0.000
183	A	952	ASN	0	0.014	-0.005	34.653	0.229	0.229	0.000	0.000	0.000	0.000
184	A	953	PRO	0	0.068	0.011	35.559	0.207	0.207	0.000	0.000	0.000	0.000
185	A	954	TRP	0	-0.026	0.005	27.005	0.107	0.107	0.000	0.000	0.000	0.000
186	A	955	THR	0	0.007	-0.027	30.844	0.368	0.368	0.000	0.000	0.000	0.000
187	A	956	VAL	0	0.027	0.008	31.434	0.196	0.196	0.000	0.000	0.000	0.000
188	A	957	GLY	0	-0.028	-0.014	31.368	0.075	0.075	0.000	0.000	0.000	0.000
189	A	958	ILE	0	-0.016	-0.008	25.985	0.243	0.243	0.000	0.000	0.000	0.000
190	A	959	LEU	0	0.009	0.008	28.040	0.229	0.229	0.000	0.000	0.000	0.000
191	A	960	LYS	1	0.862	0.919	30.379	-8.728	-8.728	0.000	0.000	0.000	0.000
192	A	961	LEU	0	0.019	0.029	24.021	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	962	LEU	0	-0.016	-0.012	24.037	0.263	0.263	0.000	0.000	0.000	0.000
194	A	963	ILE	0	-0.002	-0.004	27.031	0.090	0.090	0.000	0.000	0.000	0.000
195	A	964	GLU	-1	-0.697	-0.818	28.077	10.708	10.708	0.000	0.000	0.000	0.000
196	A	965	LEU	0	-0.020	-0.017	22.453	0.103	0.103	0.000	0.000	0.000	0.000
197	A	966	ASN	0	-0.003	-0.014	25.903	0.287	0.287	0.000	0.000	0.000	0.000
198	A	967	GLU	-1	-0.964	-0.968	27.754	9.298	9.298	0.000	0.000	0.000	0.000
199	A	968	LYS	1	0.829	0.904	26.976	-10.399	-10.399	0.000	0.000	0.000	0.000
200	A	969	ALA	0	-0.039	-0.018	22.189	0.231	0.231	0.000	0.000	0.000	0.000
201	A	970	ASN	0	-0.024	0.005	22.997	0.140	0.140	0.000	0.000	0.000	0.000
202	A	971	TRP	0	0.024	0.013	21.683	0.719	0.719	0.000	0.000	0.000	0.000
203	A	972	LYS	1	0.892	0.917	18.109	-16.690	-16.690	0.000	0.000	0.000	0.000
204	A	973	LEU	0	0.086	0.033	23.240	-0.092	-0.092	0.000	0.000	0.000	0.000
205	A	974	SER	0	0.006	-0.010	21.974	-0.192	-0.192	0.000	0.000	0.000	0.000
206	A	975	LEU	0	-0.013	-0.002	19.727	-0.099	-0.099	0.000	0.000	0.000	0.000
207	A	976	THR	0	0.034	0.037	23.998	-0.084	-0.084	0.000	0.000	0.000	0.000
208	A	977	PHE	0	0.014	0.013	26.419	-0.331	-0.331	0.000	0.000	0.000	0.000
209	A	978	GLU	-1	-0.932	-0.973	23.035	11.673	11.673	0.000	0.000	0.000	0.000
210	A	979	VAL	0	-0.025	-0.014	26.027	-0.248	-0.248	0.000	0.000	0.000	0.000
211	A	980	GLU	-1	-0.937	-0.971	28.386	9.152	9.152	0.000	0.000	0.000	0.000
212	A	981	VAL	0	-0.052	-0.023	28.920	-0.395	-0.395	0.000	0.000	0.000	0.000
213	A	982	LEU	0	-0.025	-0.002	27.461	-0.226	-0.226	0.000	0.000	0.000	0.000
214	A	983	LEU	0	-0.011	0.002	30.382	-0.288	-0.288	0.000	0.000	0.000	0.000
215	A	984	LYS	1	0.986	0.997	33.560	-8.735	-8.735	0.000	0.000	0.000	0.000
216	A	985	SER	0	-0.080	-0.034	32.600	-0.244	-0.244	0.000	0.000	0.000	0.000
217	A	986	PHE	0	-0.003	-0.013	31.477	-0.170	-0.170	0.000	0.000	0.000	0.000
218	A	987	ASN	0	-0.050	-0.024	36.541	-0.159	-0.159	0.000	0.000	0.000	0.000
219	A	988	LEU	0	-0.012	0.009	36.060	-0.148	-0.148	0.000	0.000	0.000	0.000
220	A	989	THR	0	-0.002	-0.013	36.906	0.100	0.100	0.000	0.000	0.000	0.000
221	A	990	THR	0	0.084	0.029	33.742	0.019	0.019	0.000	0.000	0.000	0.000
222	A	991	LYS	1	0.980	0.996	35.778	-7.148	-7.148	0.000	0.000	0.000	0.000
223	A	992	SER	0	-0.069	-0.036	38.098	-0.135	-0.135	0.000	0.000	0.000	0.000
224	A	993	LEU	0	0.004	0.010	34.322	-0.054	-0.054	0.000	0.000	0.000	0.000
225	A	994	LYS	1	0.969	0.986	36.829	-7.821	-7.821	0.000	0.000	0.000	0.000
226	A	995	PRO	0	0.076	0.057	32.212	0.053	0.053	0.000	0.000	0.000	0.000
227	A	996	SER	0	-0.099	-0.067	29.253	-0.237	-0.237	0.000	0.000	0.000	0.000
228	A	997	ASN	0	-0.009	-0.025	31.114	0.164	0.164	0.000	0.000	0.000	0.000
229	A	998	PHE	0	-0.040	-0.030	26.527	-0.172	-0.172	0.000	0.000	0.000	0.000
230	A	999	ILE	0	-0.028	0.004	23.445	0.192	0.192	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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