FMO DATABASE

FMODB ID: R95M8

Calculation Name: 3CQC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CQC

Chain ID: A

ChEMBL ID:

UniProt ID: P57740

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:

Apendix: None

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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3123293.759671
FMO2-HF: Nuclear repulsion	3020962.14827
FMO2-HF: Total energy	-102331.611402
FMO2-MP2: Total energy	-102626.898279

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:667:GLU)

Summations of interaction energy for fragment #1(A:667: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.
-76.613	-73.159	0.336	-0.885	-2.908	0.006

Interaction energy analysis for fragmet #1(A:667:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.966

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	669	ARG	1	0.922	0.952	3.602	-44.875	-43.315	0.053	-0.472	-1.142	0.006
4	A	670	LEU	0	0.038	0.036	2.865	-6.715	-5.491	0.286	-0.327	-1.184	0.000
5	A	671	LYS	1	0.884	0.941	4.152	-42.514	-42.087	-0.001	-0.064	-0.363	0.000
6	A	672	ILE	0	-0.017	-0.018	6.081	-4.276	-4.276	0.000	0.000	0.000	0.000
7	A	673	ASP	-1	-0.833	-0.929	7.770	25.515	25.515	0.000	0.000	0.000	0.000
8	A	674	VAL	0	-0.105	-0.031	8.354	-2.540	-2.540	0.000	0.000	0.000	0.000
9	A	675	ILE	0	0.009	-0.012	10.612	-1.629	-1.629	0.000	0.000	0.000	0.000
10	A	676	ASP	-1	-0.805	-0.887	12.860	19.252	19.252	0.000	0.000	0.000	0.000
11	A	677	TRP	0	-0.081	-0.036	13.860	-1.427	-1.427	0.000	0.000	0.000	0.000
12	A	678	LEU	0	-0.025	-0.021	14.026	-1.014	-1.014	0.000	0.000	0.000	0.000
13	A	679	VAL	0	-0.021	-0.004	16.896	-0.923	-0.923	0.000	0.000	0.000	0.000
14	A	680	PHE	0	-0.065	-0.015	18.694	-0.963	-0.963	0.000	0.000	0.000	0.000
15	A	681	ASP	-1	-0.850	-0.932	20.558	11.861	11.861	0.000	0.000	0.000	0.000
16	A	682	PRO	0	0.013	-0.007	22.787	0.279	0.279	0.000	0.000	0.000	0.000
17	A	683	ALA	0	0.004	0.008	24.996	0.030	0.030	0.000	0.000	0.000	0.000
18	A	684	GLN	0	-0.068	-0.032	20.348	0.580	0.580	0.000	0.000	0.000	0.000
19	A	685	ARG	1	0.996	1.011	20.590	-12.873	-12.873	0.000	0.000	0.000	0.000
20	A	686	ALA	0	0.053	0.028	21.058	0.626	0.626	0.000	0.000	0.000	0.000
21	A	687	GLU	-1	-0.873	-0.914	17.213	17.457	17.457	0.000	0.000	0.000	0.000
22	A	688	ALA	0	0.021	0.008	16.734	1.164	1.164	0.000	0.000	0.000	0.000
23	A	689	LEU	0	-0.004	0.006	16.592	1.191	1.191	0.000	0.000	0.000	0.000
24	A	690	LYS	1	0.915	0.962	16.960	-13.410	-13.410	0.000	0.000	0.000	0.000
25	A	691	GLN	0	-0.081	-0.072	12.826	2.642	2.642	0.000	0.000	0.000	0.000
26	A	692	GLY	0	0.044	0.026	12.175	2.489	2.489	0.000	0.000	0.000	0.000
27	A	693	ASN	0	-0.014	-0.018	12.795	1.798	1.798	0.000	0.000	0.000	0.000
28	A	694	ALA	0	-0.027	-0.011	11.738	0.960	0.960	0.000	0.000	0.000	0.000
29	A	695	ILE	0	-0.062	-0.028	7.465	2.619	2.619	0.000	0.000	0.000	0.000
30	A	696	MET	0	-0.020	0.010	8.722	2.503	2.503	0.000	0.000	0.000	0.000
31	A	697	ARG	1	0.848	0.894	11.306	-20.477	-20.477	0.000	0.000	0.000	0.000
32	A	698	LYS	1	0.869	0.938	6.521	-30.399	-30.399	0.000	0.000	0.000	0.000
33	A	699	PHE	0	-0.003	-0.007	4.576	-1.117	-0.940	-0.001	-0.018	-0.158	0.000
34	A	700	LEU	0	0.022	0.017	8.791	-1.132	-1.132	0.000	0.000	0.000	0.000
35	A	701	ALA	0	-0.008	0.010	10.412	-1.604	-1.604	0.000	0.000	0.000	0.000
36	A	702	SER	0	-0.092	-0.043	8.664	0.581	0.581	0.000	0.000	0.000	0.000
37	A	703	LYS	1	0.920	0.951	10.735	-18.948	-18.948	0.000	0.000	0.000	0.000
38	A	704	LYS	1	0.945	0.976	4.687	-57.795	-57.729	-0.001	-0.004	-0.061	0.000
39	A	705	HIS	0	0.017	-0.005	11.069	0.178	0.178	0.000	0.000	0.000	0.000
40	A	706	GLU	-1	-0.842	-0.907	13.081	19.366	19.366	0.000	0.000	0.000	0.000
41	A	707	ALA	0	0.027	0.025	8.550	-0.182	-0.182	0.000	0.000	0.000	0.000
42	A	708	ALA	0	0.011	-0.015	10.593	-0.490	-0.490	0.000	0.000	0.000	0.000
43	A	709	LYS	1	0.977	0.994	12.440	-17.261	-17.261	0.000	0.000	0.000	0.000
44	A	710	GLU	-1	-0.916	-0.962	11.963	22.265	22.265	0.000	0.000	0.000	0.000
45	A	711	VAL	0	-0.040	-0.044	10.296	-0.453	-0.453	0.000	0.000	0.000	0.000
46	A	712	PHE	0	-0.011	-0.042	13.446	-1.348	-1.348	0.000	0.000	0.000	0.000
47	A	713	VAL	0	-0.044	-0.018	16.585	-1.070	-1.070	0.000	0.000	0.000	0.000
48	A	714	LYS	1	0.804	0.898	12.312	-22.719	-22.719	0.000	0.000	0.000	0.000
49	A	715	ILE	0	-0.047	-0.005	16.040	-0.459	-0.459	0.000	0.000	0.000	0.000
50	A	716	PRO	0	0.034	0.050	19.350	-0.468	-0.468	0.000	0.000	0.000	0.000
51	A	717	GLN	0	-0.017	0.026	23.031	0.284	0.284	0.000	0.000	0.000	0.000
52	A	718	ASP	-1	-0.897	-0.960	24.965	11.601	11.601	0.000	0.000	0.000	0.000
53	A	719	SER	0	-0.015	-0.070	22.966	-0.073	-0.073	0.000	0.000	0.000	0.000
54	A	720	ILE	0	-0.039	-0.017	24.123	-0.224	-0.224	0.000	0.000	0.000	0.000
55	A	721	ALA	0	-0.019	-0.009	26.498	-0.303	-0.303	0.000	0.000	0.000	0.000
56	A	722	GLU	-1	-0.895	-0.961	26.350	11.693	11.693	0.000	0.000	0.000	0.000
57	A	723	ILE	0	-0.057	-0.024	23.462	-0.172	-0.172	0.000	0.000	0.000	0.000
58	A	724	TYR	0	-0.077	-0.013	28.050	-0.224	-0.224	0.000	0.000	0.000	0.000
59	A	736	LEU	0	0.031	0.006	28.673	-0.024	-0.024	0.000	0.000	0.000	0.000
60	A	737	PRO	0	0.024	0.010	27.153	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	738	ALA	0	0.060	0.033	27.553	0.246	0.246	0.000	0.000	0.000	0.000
62	A	739	GLU	-1	-0.810	-0.899	22.446	12.574	12.574	0.000	0.000	0.000	0.000
63	A	740	ASP	-1	-0.862	-0.944	22.870	13.371	13.371	0.000	0.000	0.000	0.000
64	A	741	ASP	-1	-0.892	-0.948	24.715	10.998	10.998	0.000	0.000	0.000	0.000
65	A	742	ASN	0	0.026	0.001	22.850	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	743	ALA	0	-0.038	-0.014	20.281	0.499	0.499	0.000	0.000	0.000	0.000
67	A	744	ILE	0	0.057	0.035	21.085	0.668	0.668	0.000	0.000	0.000	0.000
68	A	745	ARG	1	0.881	0.943	23.608	-11.422	-11.422	0.000	0.000	0.000	0.000
69	A	746	GLU	-1	-0.764	-0.876	16.413	18.565	18.565	0.000	0.000	0.000	0.000
70	A	747	HIS	0	0.032	0.018	18.521	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	748	LEU	0	0.015	0.005	20.376	0.147	0.147	0.000	0.000	0.000	0.000
72	A	749	CYS	0	-0.073	-0.014	21.235	-0.251	-0.251	0.000	0.000	0.000	0.000
73	A	750	ILE	0	0.007	0.005	15.114	0.261	0.261	0.000	0.000	0.000	0.000
74	A	751	ARG	1	0.955	0.988	19.038	-12.431	-12.431	0.000	0.000	0.000	0.000
75	A	752	ALA	0	0.019	0.011	21.413	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	753	TYR	0	0.018	0.001	16.727	-0.410	-0.410	0.000	0.000	0.000	0.000
77	A	754	LEU	0	-0.012	-0.020	15.958	0.195	0.195	0.000	0.000	0.000	0.000
78	A	755	GLU	-1	-0.805	-0.884	19.893	12.413	12.413	0.000	0.000	0.000	0.000
79	A	756	ALA	0	0.005	-0.001	23.317	-0.407	-0.407	0.000	0.000	0.000	0.000
80	A	757	HIS	1	0.848	0.911	19.758	-16.360	-16.360	0.000	0.000	0.000	0.000
81	A	758	GLU	-1	-0.931	-0.954	21.010	15.076	15.076	0.000	0.000	0.000	0.000
82	A	759	THR	0	0.095	0.035	23.154	-0.320	-0.320	0.000	0.000	0.000	0.000
83	A	760	PHE	0	0.019	0.002	23.991	-0.347	-0.347	0.000	0.000	0.000	0.000
84	A	761	ASN	0	-0.032	-0.025	20.145	-0.345	-0.345	0.000	0.000	0.000	0.000
85	A	762	GLU	-1	-0.944	-0.966	24.608	10.852	10.852	0.000	0.000	0.000	0.000
86	A	763	TRP	0	0.006	0.005	27.629	-0.214	-0.214	0.000	0.000	0.000	0.000
87	A	764	PHE	0	-0.023	-0.012	26.088	-0.295	-0.295	0.000	0.000	0.000	0.000
88	A	765	LYS	1	0.949	0.969	26.714	-11.988	-11.988	0.000	0.000	0.000	0.000
89	A	766	HIS	0	-0.019	-0.006	28.758	-0.117	-0.117	0.000	0.000	0.000	0.000
90	A	767	MET	0	0.027	0.014	31.706	-0.487	-0.487	0.000	0.000	0.000	0.000
91	A	768	ASN	0	-0.108	-0.038	29.024	-0.458	-0.458	0.000	0.000	0.000	0.000
92	A	769	SER	0	-0.079	-0.049	32.592	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	770	VAL	0	0.004	0.019	34.899	-0.254	-0.254	0.000	0.000	0.000	0.000
94	A	771	PRO	0	0.028	0.003	37.943	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	772	GLN	0	-0.048	-0.025	39.147	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	773	LYS	1	0.958	0.985	42.761	-6.980	-6.980	0.000	0.000	0.000	0.000
97	A	774	PRO	0	0.000	0.009	46.222	0.035	0.035	0.000	0.000	0.000	0.000
98	A	775	ALA	0	0.000	-0.001	48.479	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	776	LEU	0	-0.005	-0.009	50.073	-0.104	-0.104	0.000	0.000	0.000	0.000
100	A	777	ILE	0	-0.012	-0.002	53.652	0.064	0.064	0.000	0.000	0.000	0.000
101	A	778	PRO	0	-0.012	-0.026	55.662	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	779	GLN	0	-0.021	-0.006	58.755	-0.065	-0.065	0.000	0.000	0.000	0.000
103	A	780	PRO	0	0.007	0.036	59.613	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	781	THR	0	0.003	-0.008	61.339	-0.144	-0.144	0.000	0.000	0.000	0.000
105	A	782	PHE	0	0.050	-0.008	62.904	0.067	0.067	0.000	0.000	0.000	0.000
106	A	783	THR	0	0.036	0.002	60.867	0.019	0.019	0.000	0.000	0.000	0.000
107	A	784	GLU	-1	-0.834	-0.906	58.722	5.568	5.568	0.000	0.000	0.000	0.000
108	A	785	LYS	1	0.906	0.961	58.682	-5.025	-5.025	0.000	0.000	0.000	0.000
109	A	786	VAL	0	0.069	0.051	59.634	0.072	0.072	0.000	0.000	0.000	0.000
110	A	787	ALA	0	0.003	-0.001	56.089	0.080	0.080	0.000	0.000	0.000	0.000
111	A	788	HIS	0	-0.032	-0.040	53.074	0.159	0.159	0.000	0.000	0.000	0.000
112	A	789	GLU	-1	-0.895	-0.944	55.211	5.402	5.402	0.000	0.000	0.000	0.000
113	A	790	HIS	0	-0.043	-0.022	55.350	0.137	0.137	0.000	0.000	0.000	0.000
114	A	791	LYS	1	0.860	0.949	50.968	-6.106	-6.106	0.000	0.000	0.000	0.000
115	A	792	GLU	-1	-0.928	-0.960	51.012	6.095	6.095	0.000	0.000	0.000	0.000
116	A	793	LYS	1	1.027	1.012	51.732	-5.532	-5.532	0.000	0.000	0.000	0.000
117	A	794	LYS	1	0.900	0.963	46.985	-6.822	-6.822	0.000	0.000	0.000	0.000
118	A	795	TYR	0	-0.014	-0.013	44.436	0.079	0.079	0.000	0.000	0.000	0.000
119	A	796	GLU	-1	-0.914	-0.971	46.960	6.371	6.371	0.000	0.000	0.000	0.000
120	A	797	MET	0	-0.053	-0.010	47.402	0.012	0.012	0.000	0.000	0.000	0.000
121	A	798	ASP	-1	-0.864	-0.953	43.787	7.331	7.331	0.000	0.000	0.000	0.000
122	A	799	PHE	0	-0.039	-0.025	42.249	0.242	0.242	0.000	0.000	0.000	0.000
123	A	800	GLY	0	0.032	0.014	43.275	0.136	0.136	0.000	0.000	0.000	0.000
124	A	801	ILE	0	-0.006	0.001	41.450	0.062	0.062	0.000	0.000	0.000	0.000
125	A	802	TRP	0	-0.043	-0.011	36.060	0.014	0.014	0.000	0.000	0.000	0.000
126	A	803	LYS	1	0.922	0.943	39.103	-7.592	-7.592	0.000	0.000	0.000	0.000
127	A	804	GLY	0	0.034	0.022	40.781	0.036	0.036	0.000	0.000	0.000	0.000
128	A	805	HIS	0	0.009	-0.004	36.679	0.140	0.140	0.000	0.000	0.000	0.000
129	A	806	LEU	0	-0.032	-0.005	34.758	0.224	0.224	0.000	0.000	0.000	0.000
130	A	807	ASP	-1	-0.828	-0.914	36.282	8.201	8.201	0.000	0.000	0.000	0.000
131	A	808	ALA	0	-0.027	0.000	36.874	0.060	0.060	0.000	0.000	0.000	0.000
132	A	809	LEU	0	0.017	0.001	31.411	0.184	0.184	0.000	0.000	0.000	0.000
133	A	810	THR	0	-0.033	-0.025	32.691	0.358	0.358	0.000	0.000	0.000	0.000
134	A	811	ALA	0	-0.024	-0.019	34.199	0.129	0.129	0.000	0.000	0.000	0.000
135	A	812	ASP	-1	-0.871	-0.928	31.306	10.585	10.585	0.000	0.000	0.000	0.000
136	A	813	VAL	0	-0.008	-0.005	27.673	0.276	0.276	0.000	0.000	0.000	0.000
137	A	814	LYS	1	0.812	0.904	29.801	-8.499	-8.499	0.000	0.000	0.000	0.000
138	A	815	GLU	-1	-0.916	-0.946	31.908	10.085	10.085	0.000	0.000	0.000	0.000
139	A	816	LYS	1	0.844	0.926	26.845	-11.200	-11.200	0.000	0.000	0.000	0.000
140	A	817	MET	0	-0.028	-0.022	26.686	0.515	0.515	0.000	0.000	0.000	0.000
141	A	818	TYR	0	-0.026	-0.027	28.176	0.231	0.231	0.000	0.000	0.000	0.000
142	A	819	ASN	0	0.007	0.023	28.351	-0.265	-0.265	0.000	0.000	0.000	0.000
143	A	820	VAL	0	-0.055	-0.015	23.245	0.192	0.192	0.000	0.000	0.000	0.000
144	A	821	LEU	0	-0.044	-0.039	26.198	0.039	0.039	0.000	0.000	0.000	0.000
145	A	822	LEU	0	-0.072	-0.042	28.183	-0.154	-0.154	0.000	0.000	0.000	0.000
146	A	823	PHE	0	-0.002	0.004	25.666	-0.114	-0.114	0.000	0.000	0.000	0.000
147	A	824	VAL	0	0.018	0.003	28.935	-0.189	-0.189	0.000	0.000	0.000	0.000
148	A	825	ASP	-1	-0.913	-0.960	30.113	9.811	9.811	0.000	0.000	0.000	0.000
149	A	826	GLY	0	0.032	0.007	30.244	0.188	0.188	0.000	0.000	0.000	0.000
150	A	827	GLY	0	-0.017	0.002	27.908	0.121	0.121	0.000	0.000	0.000	0.000
151	A	828	TRP	0	-0.038	-0.034	18.441	0.280	0.280	0.000	0.000	0.000	0.000
152	A	829	MET	0	-0.023	-0.014	16.812	0.101	0.101	0.000	0.000	0.000	0.000
153	A	830	VAL	0	0.005	0.010	21.938	0.207	0.207	0.000	0.000	0.000	0.000
154	A	831	ASP	-1	-0.782	-0.873	23.251	13.534	13.534	0.000	0.000	0.000	0.000
155	A	832	VAL	0	-0.009	-0.009	25.655	-0.300	-0.300	0.000	0.000	0.000	0.000
156	A	833	ARG	1	0.742	0.889	27.738	-10.692	-10.692	0.000	0.000	0.000	0.000
157	A	834	GLU	-1	-0.920	-0.974	27.761	10.053	10.053	0.000	0.000	0.000	0.000
158	A	835	ASP	-1	-0.862	-0.923	29.531	10.236	10.236	0.000	0.000	0.000	0.000
159	A	836	ALA	0	-0.057	-0.028	24.487	0.019	0.019	0.000	0.000	0.000	0.000
160	A	837	LYS	1	0.833	0.893	24.327	-11.923	-11.923	0.000	0.000	0.000	0.000
161	A	838	GLU	-1	-0.891	-0.953	23.712	12.429	12.429	0.000	0.000	0.000	0.000
162	A	839	ASP	-1	-0.835	-0.929	17.366	18.022	18.022	0.000	0.000	0.000	0.000
163	A	840	HIS	0	-0.019	-0.009	19.375	0.554	0.554	0.000	0.000	0.000	0.000
164	A	841	GLU	-1	-0.897	-0.950	14.005	18.232	18.232	0.000	0.000	0.000	0.000
165	A	842	ARG	1	0.747	0.882	15.647	-14.913	-14.913	0.000	0.000	0.000	0.000
166	A	843	THR	0	0.042	0.013	16.575	0.194	0.194	0.000	0.000	0.000	0.000
167	A	844	HIS	0	-0.033	-0.026	17.829	-0.830	-0.830	0.000	0.000	0.000	0.000
168	A	845	GLN	0	0.007	0.022	11.031	0.075	0.075	0.000	0.000	0.000	0.000
169	A	846	MET	0	-0.022	-0.011	15.423	0.326	0.326	0.000	0.000	0.000	0.000
170	A	847	VAL	0	0.025	0.023	18.186	-0.480	-0.480	0.000	0.000	0.000	0.000
171	A	848	LEU	0	-0.051	-0.021	13.800	-0.417	-0.417	0.000	0.000	0.000	0.000
172	A	849	LEU	0	0.039	0.000	13.958	-0.274	-0.274	0.000	0.000	0.000	0.000
173	A	850	ARG	1	0.886	0.935	17.447	-13.079	-13.079	0.000	0.000	0.000	0.000
174	A	851	LYS	1	0.962	0.964	20.355	-14.910	-14.910	0.000	0.000	0.000	0.000
175	A	852	LEU	0	-0.045	-0.001	14.811	-0.291	-0.291	0.000	0.000	0.000	0.000
176	A	853	CYS	0	-0.063	-0.036	17.858	0.153	0.153	0.000	0.000	0.000	0.000
177	A	854	LEU	0	0.041	0.029	20.369	-0.498	-0.498	0.000	0.000	0.000	0.000
178	A	855	PRO	0	0.046	0.031	22.781	-0.477	-0.477	0.000	0.000	0.000	0.000
179	A	856	MET	0	-0.048	-0.008	18.981	-0.182	-0.182	0.000	0.000	0.000	0.000
180	A	857	LEU	0	0.009	0.008	22.925	-0.319	-0.319	0.000	0.000	0.000	0.000
181	A	858	CYS	0	0.025	0.028	25.225	-0.575	-0.575	0.000	0.000	0.000	0.000
182	A	859	PHE	0	-0.027	-0.027	25.842	-0.555	-0.555	0.000	0.000	0.000	0.000
183	A	860	LEU	0	-0.045	-0.016	23.213	-0.272	-0.272	0.000	0.000	0.000	0.000
184	A	861	LEU	0	0.034	0.013	27.662	-0.295	-0.295	0.000	0.000	0.000	0.000
185	A	862	HIS	0	0.027	0.001	30.369	-0.277	-0.277	0.000	0.000	0.000	0.000
186	A	863	THR	0	-0.063	-0.033	29.873	-0.347	-0.347	0.000	0.000	0.000	0.000
187	A	864	ILE	0	0.021	0.010	28.941	-0.249	-0.249	0.000	0.000	0.000	0.000
188	A	865	LEU	0	0.005	0.000	32.854	-0.257	-0.257	0.000	0.000	0.000	0.000
189	A	866	HIS	0	-0.052	-0.033	35.518	-0.313	-0.313	0.000	0.000	0.000	0.000
190	A	867	SER	0	-0.044	-0.021	33.978	-0.226	-0.226	0.000	0.000	0.000	0.000
191	A	868	THR	0	-0.077	-0.024	35.899	-0.215	-0.215	0.000	0.000	0.000	0.000
192	A	869	GLY	0	0.017	0.015	38.622	-0.177	-0.177	0.000	0.000	0.000	0.000
193	A	870	GLN	0	-0.011	-0.012	37.901	-0.230	-0.230	0.000	0.000	0.000	0.000
194	A	871	TYR	0	0.051	0.002	40.107	0.079	0.079	0.000	0.000	0.000	0.000
195	A	872	GLN	0	0.011	0.012	41.407	0.125	0.125	0.000	0.000	0.000	0.000
196	A	873	GLU	-1	-0.754	-0.875	37.578	8.636	8.636	0.000	0.000	0.000	0.000
197	A	874	CYS	0	-0.091	-0.016	36.367	0.177	0.177	0.000	0.000	0.000	0.000
198	A	875	LEU	0	-0.001	0.005	37.477	0.194	0.194	0.000	0.000	0.000	0.000
199	A	876	GLN	0	0.047	0.038	39.669	0.107	0.107	0.000	0.000	0.000	0.000
200	A	877	LEU	0	-0.014	-0.012	33.027	0.177	0.177	0.000	0.000	0.000	0.000
201	A	878	ALA	0	-0.038	-0.026	35.237	0.239	0.239	0.000	0.000	0.000	0.000
202	A	879	ASP	-1	-0.873	-0.911	37.509	7.883	7.883	0.000	0.000	0.000	0.000
203	A	880	MET	0	-0.057	-0.028	30.904	0.117	0.117	0.000	0.000	0.000	0.000
204	A	881	VAL	0	-0.043	-0.029	31.381	0.206	0.206	0.000	0.000	0.000	0.000
205	A	882	SER	0	-0.040	-0.038	33.564	0.087	0.087	0.000	0.000	0.000	0.000
206	A	883	SER	0	0.037	0.028	35.948	-0.121	-0.121	0.000	0.000	0.000	0.000
207	A	884	GLU	-1	-0.764	-0.878	35.490	8.893	8.893	0.000	0.000	0.000	0.000
208	A	885	ARG	1	0.886	0.971	35.670	-8.632	-8.632	0.000	0.000	0.000	0.000
209	A	886	HIS	0	0.055	0.010	31.259	0.272	0.272	0.000	0.000	0.000	0.000
210	A	887	LYS	1	0.856	0.935	31.085	-8.690	-8.690	0.000	0.000	0.000	0.000
211	A	888	LEU	0	0.016	0.017	28.176	0.337	0.337	0.000	0.000	0.000	0.000
212	A	889	TYR	0	-0.043	-0.057	29.137	0.504	0.504	0.000	0.000	0.000	0.000
213	A	890	LEU	0	-0.041	-0.011	29.203	0.110	0.110	0.000	0.000	0.000	0.000
214	A	891	VAL	0	-0.078	-0.032	23.995	0.353	0.353	0.000	0.000	0.000	0.000
215	A	892	PHE	0	-0.006	0.006	25.298	0.481	0.481	0.000	0.000	0.000	0.000
216	A	893	SER	0	-0.009	0.001	26.169	-0.419	-0.419	0.000	0.000	0.000	0.000
217	A	894	LYS	1	1.000	0.955	28.056	-9.305	-9.305	0.000	0.000	0.000	0.000
218	A	895	GLU	-1	-0.984	-0.988	28.263	10.846	10.846	0.000	0.000	0.000	0.000
219	A	896	GLU	-1	-0.810	-0.907	24.271	12.706	12.706	0.000	0.000	0.000	0.000
220	A	897	LEU	0	0.044	0.022	29.189	-0.214	-0.214	0.000	0.000	0.000	0.000
221	A	898	ARG	1	0.934	0.978	32.363	-9.675	-9.675	0.000	0.000	0.000	0.000
222	A	899	LYS	1	0.892	0.965	29.948	-10.264	-10.264	0.000	0.000	0.000	0.000
223	A	900	LEU	0	0.054	0.024	31.716	-0.138	-0.138	0.000	0.000	0.000	0.000
224	A	901	LEU	0	0.040	0.013	33.233	-0.217	-0.217	0.000	0.000	0.000	0.000
225	A	902	GLN	0	-0.048	-0.032	35.508	-0.128	-0.128	0.000	0.000	0.000	0.000
226	A	903	LYS	1	0.944	0.975	30.159	-10.574	-10.574	0.000	0.000	0.000	0.000
227	A	904	LEU	0	0.012	0.018	35.951	-0.135	-0.135	0.000	0.000	0.000	0.000
228	A	905	ARG	1	0.972	0.989	38.401	-7.795	-7.795	0.000	0.000	0.000	0.000
229	A	906	GLU	-1	-0.927	-0.978	37.759	7.987	7.987	0.000	0.000	0.000	0.000
230	A	907	SER	0	-0.007	-0.022	38.702	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	908	SER	0	-0.003	-0.016	41.087	-0.110	-0.110	0.000	0.000	0.000	0.000
232	A	909	LEU	0	-0.066	-0.024	43.158	-0.190	-0.190	0.000	0.000	0.000	0.000
233	A	910	MET	0	0.019	0.018	41.527	-0.148	-0.148	0.000	0.000	0.000	0.000
234	A	911	LEU	0	-0.021	-0.004	44.433	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	912	LEU	0	-0.042	-0.018	47.165	-0.163	-0.163	0.000	0.000	0.000	0.000
236	A	913	ASP	-1	-0.948	-0.962	47.918	6.589	6.589	0.000	0.000	0.000	0.000
237	A	914	GLN	0	-0.101	-0.054	46.513	-0.090	-0.090	0.000	0.000	0.000	0.000
238	A	915	GLY	0	-0.034	-0.009	50.944	-0.103	-0.103	0.000	0.000	0.000	0.000
239	A	916	LEU	0	-0.026	0.005	49.208	-0.093	-0.093	0.000	0.000	0.000	0.000
240	A	917	ASP	-1	-0.801	-0.917	49.956	6.539	6.539	0.000	0.000	0.000	0.000
241	A	918	PRO	0	-0.022	-0.030	46.934	0.131	0.131	0.000	0.000	0.000	0.000
242	A	919	LEU	0	-0.011	-0.013	44.919	0.221	0.221	0.000	0.000	0.000	0.000
243	A	920	GLY	0	0.019	0.012	46.440	0.104	0.104	0.000	0.000	0.000	0.000
244	A	921	TYR	0	-0.049	-0.022	47.123	-0.021	-0.021	0.000	0.000	0.000	0.000
245	A	922	GLU	-1	-0.884	-0.947	51.094	5.926	5.926	0.000	0.000	0.000	0.000
246	A	923	ILE	0	-0.046	-0.014	54.207	-0.034	-0.034	0.000	0.000	0.000	0.000
247	A	924	GLN	0	-0.063	-0.021	56.505	-0.194	-0.194	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:667:GLU)