FMO DATABASE

FMODB ID: R87R8

Calculation Name: 1QTS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QTS

Chain ID: A

ChEMBL ID:

UniProt ID: P17427

Base Structure: X-ray

Registration Date: 2023-09-24

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3115552.243522
FMO2-HF: Nuclear repulsion	3017804.208125
FMO2-HF: Total energy	-97748.035397
FMO2-MP2: Total energy	-98032.431004

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:692:GLY)

Summations of interaction energy for fragment #1(A:692:GLY)

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.
2.415	4.089	-0.008	-0.866	-0.799	0.005

Interaction energy analysis for fragmet #1(A:692:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / 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	694	PRO	0	0.040	0.026	3.809	-0.706	0.872	-0.007	-0.862	-0.709	0.005
4	A	695	GLY	0	0.001	-0.001	6.411	0.580	0.580	0.000	0.000	0.000	0.000
5	A	696	ILE	0	0.008	-0.009	8.061	-0.140	-0.140	0.000	0.000	0.000	0.000
6	A	697	ARG	1	0.814	0.898	5.535	1.253	1.253	0.000	0.000	0.000	0.000
7	A	698	LEU	0	0.007	0.007	9.246	0.164	0.164	0.000	0.000	0.000	0.000
8	A	699	GLY	0	-0.023	-0.012	12.883	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	700	SER	0	-0.055	-0.027	9.316	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	701	SER	0	0.008	-0.005	9.766	0.100	0.100	0.000	0.000	0.000	0.000
11	A	702	GLU	-1	-0.761	-0.863	4.893	0.660	0.756	-0.001	-0.004	-0.090	0.000
12	A	703	ASP	-1	-0.745	-0.834	9.311	-0.073	-0.073	0.000	0.000	0.000	0.000
13	A	704	ASN	0	-0.037	-0.033	11.247	0.044	0.044	0.000	0.000	0.000	0.000
14	A	705	PHE	0	0.005	0.011	9.275	0.055	0.055	0.000	0.000	0.000	0.000
15	A	706	ALA	0	0.075	0.026	9.521	0.013	0.013	0.000	0.000	0.000	0.000
16	A	707	ARG	1	0.921	0.967	11.398	-0.247	-0.247	0.000	0.000	0.000	0.000
17	A	708	PHE	0	-0.058	-0.033	14.287	-0.073	-0.073	0.000	0.000	0.000	0.000
18	A	709	VAL	0	0.058	0.036	12.080	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	710	CYS	0	-0.008	0.012	15.372	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	711	LYS	1	0.881	0.951	18.507	-0.349	-0.349	0.000	0.000	0.000	0.000
21	A	712	ASN	0	0.042	0.024	19.190	0.065	0.065	0.000	0.000	0.000	0.000
22	A	713	ASN	0	0.042	0.026	21.474	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	714	GLY	0	0.002	0.000	21.408	0.011	0.011	0.000	0.000	0.000	0.000
24	A	715	VAL	0	0.033	0.016	20.290	0.006	0.006	0.000	0.000	0.000	0.000
25	A	716	LEU	0	-0.041	-0.007	14.368	0.015	0.015	0.000	0.000	0.000	0.000
26	A	717	PHE	0	0.030	-0.001	16.069	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	718	GLU	-1	-0.761	-0.846	18.151	0.033	0.033	0.000	0.000	0.000	0.000
28	A	719	ASN	0	0.065	0.060	20.252	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	720	GLN	0	0.008	-0.016	22.038	0.006	0.006	0.000	0.000	0.000	0.000
30	A	721	LEU	0	-0.023	-0.001	25.120	0.005	0.005	0.000	0.000	0.000	0.000
31	A	722	LEU	0	-0.001	0.005	22.397	0.009	0.009	0.000	0.000	0.000	0.000
32	A	723	GLN	0	-0.045	-0.031	22.998	0.002	0.002	0.000	0.000	0.000	0.000
33	A	724	ILE	0	0.009	0.003	19.216	0.003	0.003	0.000	0.000	0.000	0.000
34	A	725	GLY	0	0.008	0.004	20.998	0.013	0.013	0.000	0.000	0.000	0.000
35	A	726	LEU	0	-0.003	-0.003	17.845	0.003	0.003	0.000	0.000	0.000	0.000
36	A	727	LYS	1	0.962	0.962	22.468	-0.159	-0.159	0.000	0.000	0.000	0.000
37	A	728	SER	0	-0.024	0.000	22.074	0.000	0.000	0.000	0.000	0.000	0.000
38	A	729	GLU	-1	-0.975	-0.983	24.204	0.172	0.172	0.000	0.000	0.000	0.000
39	A	730	PHE	0	0.046	0.021	20.547	0.004	0.004	0.000	0.000	0.000	0.000
40	A	731	ARG	1	0.951	0.964	25.866	-0.181	-0.181	0.000	0.000	0.000	0.000
41	A	732	GLN	0	-0.013	0.008	28.095	0.001	0.001	0.000	0.000	0.000	0.000
42	A	733	ASN	0	0.048	0.029	24.932	0.009	0.009	0.000	0.000	0.000	0.000
43	A	734	LEU	0	-0.011	-0.001	24.863	0.005	0.005	0.000	0.000	0.000	0.000
44	A	735	GLY	0	0.046	0.012	24.205	0.014	0.014	0.000	0.000	0.000	0.000
45	A	736	ARG	1	0.873	0.959	25.262	-0.171	-0.171	0.000	0.000	0.000	0.000
46	A	737	MET	0	0.017	0.015	18.391	0.002	0.002	0.000	0.000	0.000	0.000
47	A	738	PHE	0	-0.033	-0.020	24.187	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	739	ILE	0	0.009	-0.006	21.278	0.016	0.016	0.000	0.000	0.000	0.000
49	A	740	PHE	0	-0.030	-0.013	24.246	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	741	TYR	0	0.024	-0.029	22.568	0.004	0.004	0.000	0.000	0.000	0.000
51	A	742	GLY	0	0.044	0.023	26.210	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	743	ASN	0	0.009	0.014	27.412	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	744	LYS	1	0.798	0.865	25.179	0.012	0.012	0.000	0.000	0.000	0.000
54	A	745	THR	0	-0.024	-0.012	30.128	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	746	SER	0	0.017	0.002	32.754	0.006	0.006	0.000	0.000	0.000	0.000
56	A	747	THR	0	-0.076	-0.032	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	748	GLN	0	-0.025	-0.016	34.232	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	749	PHE	0	-0.050	-0.026	28.053	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	750	LEU	0	0.032	0.011	32.536	0.005	0.005	0.000	0.000	0.000	0.000
60	A	751	ASN	0	-0.030	-0.033	31.580	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	752	PHE	0	0.012	0.012	25.489	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	753	THR	0	0.004	-0.016	26.492	0.010	0.010	0.000	0.000	0.000	0.000
63	A	754	PRO	0	-0.012	0.005	23.541	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	755	THR	0	-0.053	-0.030	21.805	0.006	0.006	0.000	0.000	0.000	0.000
65	A	756	LEU	0	0.015	0.006	19.428	0.004	0.004	0.000	0.000	0.000	0.000
66	A	757	ILE	0	0.002	-0.003	16.735	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	758	CYS	0	-0.018	-0.009	15.651	0.043	0.043	0.000	0.000	0.000	0.000
68	A	759	ALA	0	0.040	0.020	12.834	-0.032	-0.032	0.000	0.000	0.000	0.000
69	A	760	ASP	-1	-0.867	-0.950	14.945	0.141	0.141	0.000	0.000	0.000	0.000
70	A	761	ASP	-1	-0.878	-0.932	14.668	0.453	0.453	0.000	0.000	0.000	0.000
71	A	762	LEU	0	0.017	0.018	13.159	0.005	0.005	0.000	0.000	0.000	0.000
72	A	763	GLN	0	-0.046	-0.039	16.026	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	764	THR	0	-0.072	-0.022	19.399	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	765	ASN	0	0.012	0.009	16.592	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	766	LEU	0	-0.024	-0.013	16.705	0.008	0.008	0.000	0.000	0.000	0.000
76	A	767	ASN	0	-0.013	-0.003	20.009	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	768	LEU	0	-0.006	-0.004	18.609	0.007	0.007	0.000	0.000	0.000	0.000
78	A	769	GLN	0	0.016	0.005	23.163	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	770	THR	0	-0.033	-0.030	25.269	0.003	0.003	0.000	0.000	0.000	0.000
80	A	771	LYS	1	0.930	0.959	27.671	-0.090	-0.090	0.000	0.000	0.000	0.000
81	A	772	PRO	0	0.026	0.007	29.571	0.005	0.005	0.000	0.000	0.000	0.000
82	A	773	VAL	0	-0.001	0.016	28.178	0.004	0.004	0.000	0.000	0.000	0.000
83	A	774	ASP	-1	-0.854	-0.932	31.128	0.022	0.022	0.000	0.000	0.000	0.000
84	A	775	PRO	0	-0.024	-0.004	31.928	0.000	0.000	0.000	0.000	0.000	0.000
85	A	776	THR	0	-0.013	0.004	32.951	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	777	VAL	0	-0.002	0.002	30.241	0.005	0.005	0.000	0.000	0.000	0.000
87	A	778	ASP	-1	-0.813	-0.902	33.561	0.008	0.008	0.000	0.000	0.000	0.000
88	A	779	GLY	0	-0.015	-0.012	34.184	0.002	0.002	0.000	0.000	0.000	0.000
89	A	780	GLY	0	0.009	0.006	33.547	0.002	0.002	0.000	0.000	0.000	0.000
90	A	781	ALA	0	-0.039	-0.004	34.060	0.006	0.006	0.000	0.000	0.000	0.000
91	A	782	GLN	0	-0.004	-0.019	29.078	0.001	0.001	0.000	0.000	0.000	0.000
92	A	783	VAL	0	0.007	0.016	28.987	0.001	0.001	0.000	0.000	0.000	0.000
93	A	784	GLN	0	0.020	-0.003	28.523	0.009	0.009	0.000	0.000	0.000	0.000
94	A	785	GLN	0	0.044	0.049	24.809	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	786	VAL	0	-0.025	-0.014	26.802	0.011	0.011	0.000	0.000	0.000	0.000
96	A	787	VAL	0	0.000	0.013	22.049	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	788	ASN	0	-0.039	-0.023	25.328	0.015	0.015	0.000	0.000	0.000	0.000
98	A	789	ILE	0	0.012	0.000	21.070	0.000	0.000	0.000	0.000	0.000	0.000
99	A	790	GLU	-1	-0.872	-0.945	23.669	0.188	0.188	0.000	0.000	0.000	0.000
100	A	791	CYS	0	-0.035	0.008	20.024	0.012	0.012	0.000	0.000	0.000	0.000
101	A	792	ILE	0	-0.010	-0.010	21.922	-0.026	-0.026	0.000	0.000	0.000	0.000
102	A	793	SER	0	0.026	-0.004	20.657	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	794	ASP	-1	-0.792	-0.873	17.550	0.533	0.533	0.000	0.000	0.000	0.000
104	A	795	PHE	0	-0.002	-0.002	13.856	-0.033	-0.033	0.000	0.000	0.000	0.000
105	A	796	THR	0	0.019	-0.007	8.623	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	797	GLU	-1	-0.915	-0.954	7.738	1.476	1.476	0.000	0.000	0.000	0.000
107	A	798	ALA	0	-0.029	-0.017	10.083	-0.052	-0.052	0.000	0.000	0.000	0.000
108	A	799	PRO	0	0.012	0.001	11.704	-0.079	-0.079	0.000	0.000	0.000	0.000
109	A	800	VAL	0	-0.023	-0.007	12.206	0.032	0.032	0.000	0.000	0.000	0.000
110	A	801	LEU	0	-0.016	0.004	14.671	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	802	ASN	0	-0.010	-0.016	17.415	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	803	ILE	0	0.003	-0.007	19.322	0.015	0.015	0.000	0.000	0.000	0.000
113	A	804	GLN	0	-0.010	0.003	22.368	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	805	PHE	0	0.007	-0.002	24.325	0.013	0.013	0.000	0.000	0.000	0.000
115	A	806	ARG	1	0.950	0.987	28.159	0.022	0.022	0.000	0.000	0.000	0.000
116	A	807	TYR	0	0.062	0.023	29.877	0.010	0.010	0.000	0.000	0.000	0.000
117	A	808	GLY	0	0.041	0.029	31.731	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	809	GLY	0	-0.036	-0.019	34.638	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	810	THR	0	-0.043	-0.020	30.140	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	811	PHE	0	-0.006	-0.012	24.135	0.008	0.008	0.000	0.000	0.000	0.000
121	A	812	GLN	0	-0.020	-0.004	25.250	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	813	ASN	0	0.035	0.000	20.687	0.029	0.029	0.000	0.000	0.000	0.000
123	A	814	VAL	0	-0.008	0.012	17.946	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	815	SER	0	0.004	0.000	14.976	0.029	0.029	0.000	0.000	0.000	0.000
125	A	816	VAL	0	-0.041	-0.011	13.408	-0.043	-0.043	0.000	0.000	0.000	0.000
126	A	817	LYS	1	0.873	0.923	5.568	-0.970	-0.970	0.000	0.000	0.000	0.000
127	A	818	LEU	0	0.041	0.001	12.318	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	819	PRO	0	-0.014	-0.004	13.535	0.082	0.082	0.000	0.000	0.000	0.000
129	A	820	ILE	0	-0.026	-0.006	14.529	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	821	THR	0	-0.014	-0.030	12.388	0.061	0.061	0.000	0.000	0.000	0.000
131	A	822	LEU	0	0.047	0.032	14.678	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	823	ASN	0	0.010	-0.002	16.152	0.014	0.014	0.000	0.000	0.000	0.000
133	A	824	LYS	1	0.816	0.914	17.275	-0.532	-0.532	0.000	0.000	0.000	0.000
134	A	825	PHE	0	-0.022	-0.009	18.934	-0.052	-0.052	0.000	0.000	0.000	0.000
135	A	826	PHE	0	0.000	0.011	20.373	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	827	GLN	0	-0.048	0.011	24.016	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	828	PRO	0	0.059	0.027	27.609	0.008	0.008	0.000	0.000	0.000	0.000
138	A	829	THR	0	-0.100	-0.063	28.528	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	830	GLU	-1	-0.831	-0.917	31.183	0.206	0.206	0.000	0.000	0.000	0.000
140	A	831	MET	0	-0.087	-0.030	31.234	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	832	ALA	0	0.080	0.056	35.500	0.001	0.001	0.000	0.000	0.000	0.000
142	A	833	SER	0	0.076	0.029	35.499	0.008	0.008	0.000	0.000	0.000	0.000
143	A	834	GLN	0	-0.021	-0.029	35.808	0.003	0.003	0.000	0.000	0.000	0.000
144	A	835	ASP	-1	-0.880	-0.949	36.378	0.147	0.147	0.000	0.000	0.000	0.000
145	A	836	PHE	0	0.014	-0.003	27.534	0.007	0.007	0.000	0.000	0.000	0.000
146	A	837	PHE	0	-0.032	-0.018	32.215	0.011	0.011	0.000	0.000	0.000	0.000
147	A	838	GLN	0	-0.032	-0.009	33.791	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	839	ARG	1	0.941	0.963	31.083	-0.186	-0.186	0.000	0.000	0.000	0.000
149	A	840	TRP	0	0.010	0.004	24.403	0.009	0.009	0.000	0.000	0.000	0.000
150	A	841	LYS	1	0.903	0.944	29.664	-0.147	-0.147	0.000	0.000	0.000	0.000
151	A	842	GLN	0	0.008	0.011	31.726	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	843	LEU	0	-0.055	-0.005	24.430	0.000	0.000	0.000	0.000	0.000	0.000
153	A	844	SER	0	0.018	-0.001	28.990	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	845	ASN	0	-0.002	0.007	24.539	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	846	PRO	0	0.069	0.015	23.852	0.022	0.022	0.000	0.000	0.000	0.000
156	A	847	GLN	0	0.034	0.019	19.868	0.030	0.030	0.000	0.000	0.000	0.000
157	A	848	GLN	0	-0.032	-0.015	20.077	0.038	0.038	0.000	0.000	0.000	0.000
158	A	849	GLU	-1	-0.836	-0.894	21.433	0.319	0.319	0.000	0.000	0.000	0.000
159	A	850	VAL	0	0.001	0.010	14.761	0.001	0.001	0.000	0.000	0.000	0.000
160	A	851	GLN	0	0.002	0.001	17.627	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	852	ASN	0	-0.001	-0.017	11.638	-0.034	-0.034	0.000	0.000	0.000	0.000
162	A	853	ILE	0	-0.006	0.001	15.511	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	854	PHE	0	-0.014	0.001	12.956	0.005	0.005	0.000	0.000	0.000	0.000
164	A	855	LYS	1	0.980	0.975	14.084	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	856	ALA	0	0.018	0.012	14.525	0.071	0.071	0.000	0.000	0.000	0.000
166	A	857	LYS	1	0.885	0.935	8.272	-1.048	-1.048	0.000	0.000	0.000	0.000
167	A	858	HIS	0	-0.051	-0.021	14.362	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	859	PRO	0	0.051	0.017	18.393	0.008	0.008	0.000	0.000	0.000	0.000
169	A	860	MET	0	-0.042	0.014	21.055	0.012	0.012	0.000	0.000	0.000	0.000
170	A	861	ASP	-1	-0.854	-0.921	23.066	0.152	0.152	0.000	0.000	0.000	0.000
171	A	862	THR	0	0.047	0.017	25.006	0.027	0.027	0.000	0.000	0.000	0.000
172	A	863	GLU	-1	-0.860	-0.934	26.840	0.182	0.182	0.000	0.000	0.000	0.000
173	A	864	ILE	0	-0.043	-0.023	21.833	0.019	0.019	0.000	0.000	0.000	0.000
174	A	865	THR	0	-0.060	-0.038	22.029	0.041	0.041	0.000	0.000	0.000	0.000
175	A	866	LYS	1	0.922	0.963	23.161	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	867	ALA	0	-0.002	0.008	24.510	0.014	0.014	0.000	0.000	0.000	0.000
177	A	868	LYS	1	0.878	0.945	18.050	-0.359	-0.359	0.000	0.000	0.000	0.000
178	A	869	ILE	0	0.005	0.002	20.802	0.042	0.042	0.000	0.000	0.000	0.000
179	A	870	ILE	0	0.016	0.007	22.391	0.013	0.013	0.000	0.000	0.000	0.000
180	A	871	GLY	0	-0.020	-0.003	22.104	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	872	PHE	0	-0.074	-0.061	15.396	0.028	0.028	0.000	0.000	0.000	0.000
182	A	873	GLY	0	0.070	0.037	20.080	0.030	0.030	0.000	0.000	0.000	0.000
183	A	874	SER	0	-0.098	-0.046	23.129	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	875	ALA	0	0.017	0.014	24.927	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	876	LEU	0	-0.020	-0.014	26.261	0.025	0.025	0.000	0.000	0.000	0.000
186	A	877	LEU	0	-0.042	-0.027	28.506	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	878	GLU	-1	-0.817	-0.899	31.061	0.190	0.190	0.000	0.000	0.000	0.000
188	A	879	GLU	-1	-0.931	-0.981	33.461	0.138	0.138	0.000	0.000	0.000	0.000
189	A	880	VAL	0	-0.059	-0.020	31.709	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	881	ASP	-1	-0.780	-0.898	29.195	0.194	0.194	0.000	0.000	0.000	0.000
191	A	882	PRO	0	0.002	-0.007	32.122	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	883	ASN	0	-0.036	-0.001	30.777	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	884	PRO	0	0.050	0.010	31.605	0.012	0.012	0.000	0.000	0.000	0.000
194	A	885	ALA	0	-0.032	-0.009	29.392	0.004	0.004	0.000	0.000	0.000	0.000
195	A	886	ASN	0	-0.072	-0.039	26.925	0.018	0.018	0.000	0.000	0.000	0.000
196	A	887	PHE	0	0.012	-0.002	24.567	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	888	VAL	0	0.016	0.006	25.779	0.018	0.018	0.000	0.000	0.000	0.000
198	A	889	GLY	0	0.036	0.019	25.210	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	890	ALA	0	-0.007	-0.010	26.163	0.004	0.004	0.000	0.000	0.000	0.000
200	A	891	GLY	0	0.059	0.025	26.133	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	892	ILE	0	-0.056	-0.019	26.210	0.005	0.005	0.000	0.000	0.000	0.000
202	A	893	ILE	0	0.012	0.014	20.245	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	894	HIS	1	0.791	0.864	23.570	-0.279	-0.279	0.000	0.000	0.000	0.000
204	A	895	THR	0	0.027	-0.010	21.721	0.013	0.013	0.000	0.000	0.000	0.000
205	A	896	LYS	1	0.924	0.975	24.660	-0.205	-0.205	0.000	0.000	0.000	0.000
206	A	897	THR	0	-0.053	-0.029	24.917	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	898	THR	0	-0.023	-0.002	24.608	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	899	GLN	0	0.046	0.033	25.726	0.028	0.028	0.000	0.000	0.000	0.000
209	A	900	ILE	0	-0.007	0.004	21.964	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	901	GLY	0	0.010	0.024	25.054	0.008	0.008	0.000	0.000	0.000	0.000
211	A	902	CYS	0	-0.050	-0.028	22.552	0.030	0.030	0.000	0.000	0.000	0.000
212	A	903	LEU	0	0.005	0.007	24.236	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	904	LEU	0	-0.017	-0.008	20.732	0.036	0.036	0.000	0.000	0.000	0.000
214	A	905	ARG	1	0.896	0.958	22.560	-0.271	-0.271	0.000	0.000	0.000	0.000
215	A	906	LEU	0	-0.015	-0.012	19.213	0.041	0.041	0.000	0.000	0.000	0.000
216	A	907	GLU	-1	-0.921	-0.960	22.324	0.223	0.223	0.000	0.000	0.000	0.000
217	A	908	PRO	0	0.006	-0.007	22.520	0.014	0.014	0.000	0.000	0.000	0.000
218	A	909	ASN	0	0.019	0.015	22.790	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	910	LEU	0	0.072	0.008	23.610	0.000	0.000	0.000	0.000	0.000	0.000
220	A	911	GLN	0	-0.026	0.009	25.360	-0.014	-0.014	0.000	0.000	0.000	0.000
221	A	912	ALA	0	0.004	0.001	22.800	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	913	GLN	0	-0.029	-0.038	20.569	0.009	0.009	0.000	0.000	0.000	0.000
223	A	914	MET	0	-0.065	-0.028	16.887	0.004	0.004	0.000	0.000	0.000	0.000
224	A	915	TYR	0	0.052	0.030	17.645	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	916	ARG	1	0.896	0.949	18.294	-0.247	-0.247	0.000	0.000	0.000	0.000
226	A	917	LEU	0	-0.020	0.004	15.605	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	918	THR	0	-0.007	-0.003	18.536	0.022	0.022	0.000	0.000	0.000	0.000
228	A	919	LEU	0	-0.018	-0.006	17.674	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	920	ARG	1	0.830	0.902	20.372	-0.280	-0.280	0.000	0.000	0.000	0.000
230	A	921	THR	0	-0.002	-0.016	20.734	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	922	SER	0	0.029	0.018	23.574	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	923	LYS	1	0.847	0.901	20.475	-0.420	-0.420	0.000	0.000	0.000	0.000
233	A	924	ASP	-1	-0.828	-0.903	19.244	0.451	0.451	0.000	0.000	0.000	0.000
234	A	925	THR	0	-0.027	-0.046	16.178	0.048	0.048	0.000	0.000	0.000	0.000
235	A	926	VAL	0	-0.008	-0.001	15.636	0.115	0.115	0.000	0.000	0.000	0.000
236	A	927	SER	0	-0.032	-0.027	17.027	0.058	0.058	0.000	0.000	0.000	0.000
237	A	928	GLN	0	-0.014	-0.005	10.564	-0.163	-0.163	0.000	0.000	0.000	0.000
238	A	929	ARG	1	0.920	0.976	8.059	-1.880	-1.880	0.000	0.000	0.000	0.000
239	A	930	LEU	0	-0.010	-0.024	12.865	0.116	0.116	0.000	0.000	0.000	0.000
240	A	931	CYS	0	-0.014	0.015	13.975	0.016	0.016	0.000	0.000	0.000	0.000
241	A	932	GLU	-1	-0.847	-0.916	8.982	2.432	2.432	0.000	0.000	0.000	0.000
242	A	933	LEU	0	-0.062	-0.035	10.534	0.085	0.085	0.000	0.000	0.000	0.000
243	A	934	LEU	0	0.009	0.004	11.920	-0.078	-0.078	0.000	0.000	0.000	0.000
244	A	935	SER	0	0.018	0.003	11.445	-0.158	-0.158	0.000	0.000	0.000	0.000
245	A	936	GLU	-1	-0.933	-0.971	7.931	1.562	1.562	0.000	0.000	0.000	0.000
246	A	937	GLN	0	-0.076	-0.030	11.104	-0.258	-0.258	0.000	0.000	0.000	0.000
247	A	938	PHE	0	-0.038	-0.004	14.367	-0.112	-0.112	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:692:GLY)