FMO DATABASE

FMODB ID: G6861

Calculation Name: 5CS0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CS0

Chain ID: A

ChEMBL ID:

UniProt ID: Q00955

Base Structure: X-ray

Registration Date: 2023-06-22

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	215
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2339633.299884
FMO2-HF: Nuclear repulsion	2255616.499122
FMO2-HF: Total energy	-84016.800763
FMO2-MP2: Total energy	-84266.247952

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:797:LYS)

Summations of interaction energy for fragment #1(A:797:LYS)

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.
64.132	68.97	0.989	-2.095	-3.732	0.003

Interaction energy analysis for fragmet #1(A:797:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.052 / q_NPA : 1.019

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	799	ALA	0	0.071	0.032	3.397	1.180	3.569	0.021	-1.001	-1.410	0.004
4	A	800	TYR	0	0.017	0.008	2.391	0.723	2.046	0.950	-0.790	-1.483	-0.001
5	A	801	LYS	1	0.989	0.984	3.229	40.930	41.790	0.020	-0.293	-0.587	0.000
6	A	802	PHE	0	0.005	0.017	5.122	2.963	3.062	-0.001	-0.005	-0.092	0.000
7	A	803	LYS	1	0.994	0.987	7.786	23.061	23.061	0.000	0.000	0.000	0.000
8	A	804	SER	0	0.016	0.013	7.921	1.714	1.714	0.000	0.000	0.000	0.000
9	A	805	LEU	0	-0.024	-0.017	8.537	1.056	1.056	0.000	0.000	0.000	0.000
10	A	806	VAL	0	0.030	0.021	11.078	1.431	1.431	0.000	0.000	0.000	0.000
11	A	807	SER	0	0.022	0.010	13.085	1.381	1.381	0.000	0.000	0.000	0.000
12	A	808	THR	0	-0.020	0.000	13.280	1.080	1.080	0.000	0.000	0.000	0.000
13	A	809	LEU	0	-0.018	-0.012	15.185	0.942	0.942	0.000	0.000	0.000	0.000
14	A	810	GLU	-1	-0.895	-0.965	17.142	-13.121	-13.121	0.000	0.000	0.000	0.000
15	A	811	ASN	0	-0.044	-0.030	18.155	1.058	1.058	0.000	0.000	0.000	0.000
16	A	812	ILE	0	-0.037	-0.007	19.569	0.536	0.536	0.000	0.000	0.000	0.000
17	A	813	LEU	0	-0.033	-0.014	21.225	0.639	0.639	0.000	0.000	0.000	0.000
18	A	814	LYS	1	0.878	0.933	21.230	13.072	13.072	0.000	0.000	0.000	0.000
19	A	815	GLY	0	0.016	0.030	24.898	0.345	0.345	0.000	0.000	0.000	0.000
20	A	816	TYR	0	-0.046	-0.016	21.424	0.151	0.151	0.000	0.000	0.000	0.000
21	A	817	ASP	-1	-0.848	-0.913	25.617	-10.454	-10.454	0.000	0.000	0.000	0.000
22	A	818	ASN	0	0.014	-0.027	23.831	-0.733	-0.733	0.000	0.000	0.000	0.000
23	A	819	GLN	0	0.063	0.028	24.795	-0.693	-0.693	0.000	0.000	0.000	0.000
24	A	820	VAL	0	0.029	0.030	24.485	-0.130	-0.130	0.000	0.000	0.000	0.000
25	A	821	ILE	0	0.041	0.022	19.779	-0.292	-0.292	0.000	0.000	0.000	0.000
26	A	822	MET	0	-0.032	0.013	21.176	-0.592	-0.592	0.000	0.000	0.000	0.000
27	A	823	ASN	0	0.007	-0.025	22.640	-0.187	-0.187	0.000	0.000	0.000	0.000
28	A	824	ALA	0	-0.012	0.009	21.425	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	825	SER	0	0.003	-0.015	18.428	-0.658	-0.658	0.000	0.000	0.000	0.000
30	A	826	LEU	0	-0.044	-0.011	19.082	-0.485	-0.485	0.000	0.000	0.000	0.000
31	A	827	GLN	0	0.007	-0.012	21.396	-0.202	-0.202	0.000	0.000	0.000	0.000
32	A	828	GLN	0	0.006	-0.001	16.061	0.506	0.506	0.000	0.000	0.000	0.000
33	A	829	LEU	0	-0.012	0.007	16.123	-0.586	-0.586	0.000	0.000	0.000	0.000
34	A	830	ILE	0	-0.003	0.001	18.248	-0.168	-0.168	0.000	0.000	0.000	0.000
35	A	831	GLU	-1	-0.962	-0.978	18.921	-14.195	-14.195	0.000	0.000	0.000	0.000
36	A	832	VAL	0	-0.041	-0.031	13.692	-0.151	-0.151	0.000	0.000	0.000	0.000
37	A	833	LEU	0	-0.029	-0.015	17.038	-0.411	-0.411	0.000	0.000	0.000	0.000
38	A	834	ARG	1	0.896	0.958	18.912	12.551	12.551	0.000	0.000	0.000	0.000
39	A	835	ASN	0	-0.001	0.021	16.923	0.548	0.548	0.000	0.000	0.000	0.000
40	A	836	PRO	0	0.073	0.009	18.105	-0.828	-0.828	0.000	0.000	0.000	0.000
41	A	837	LYS	1	0.921	0.952	15.080	14.935	14.935	0.000	0.000	0.000	0.000
42	A	838	LEU	0	-0.018	0.019	12.799	-1.261	-1.261	0.000	0.000	0.000	0.000
43	A	839	PRO	0	0.059	0.031	13.631	-1.593	-1.593	0.000	0.000	0.000	0.000
44	A	840	TYR	0	-0.051	-0.050	14.258	-1.199	-1.199	0.000	0.000	0.000	0.000
45	A	841	SER	0	-0.083	-0.043	9.849	-1.638	-1.638	0.000	0.000	0.000	0.000
46	A	842	GLU	-1	-0.799	-0.888	9.481	-26.986	-26.986	0.000	0.000	0.000	0.000
47	A	843	TRP	0	0.057	0.019	9.639	-2.636	-2.636	0.000	0.000	0.000	0.000
48	A	844	LYS	1	0.935	0.963	8.259	21.473	21.473	0.000	0.000	0.000	0.000
49	A	845	LEU	0	-0.053	-0.027	4.747	-2.145	-1.978	-0.001	-0.006	-0.160	0.000
50	A	846	HIS	0	0.030	0.011	6.649	-6.406	-6.406	0.000	0.000	0.000	0.000
51	A	847	ILE	0	0.047	0.023	8.117	0.480	0.480	0.000	0.000	0.000	0.000
52	A	848	SER	0	-0.047	-0.040	6.833	1.303	1.303	0.000	0.000	0.000	0.000
53	A	849	ALA	0	-0.068	-0.018	5.658	-1.795	-1.795	0.000	0.000	0.000	0.000
54	A	850	LEU	0	-0.007	-0.004	7.715	1.493	1.493	0.000	0.000	0.000	0.000
55	A	851	HIS	0	0.013	0.017	10.294	1.049	1.049	0.000	0.000	0.000	0.000
56	A	852	SER	0	-0.009	0.017	12.375	1.287	1.287	0.000	0.000	0.000	0.000
57	A	853	ARG	1	0.919	0.949	12.670	23.036	23.036	0.000	0.000	0.000	0.000
58	A	854	LEU	0	-0.071	-0.023	14.068	0.863	0.863	0.000	0.000	0.000	0.000
59	A	855	PRO	0	0.012	-0.002	16.961	0.459	0.459	0.000	0.000	0.000	0.000
60	A	856	ALA	0	0.092	0.050	20.218	-0.299	-0.299	0.000	0.000	0.000	0.000
61	A	857	LYS	1	0.998	1.017	21.729	11.389	11.389	0.000	0.000	0.000	0.000
62	A	858	LEU	0	0.006	0.000	19.007	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	859	ASP	-1	-0.861	-0.952	16.675	-19.066	-19.066	0.000	0.000	0.000	0.000
64	A	860	GLU	-1	-0.831	-0.909	18.897	-13.247	-13.247	0.000	0.000	0.000	0.000
65	A	861	GLN	0	-0.128	-0.080	21.726	0.183	0.183	0.000	0.000	0.000	0.000
66	A	862	MET	0	-0.069	-0.044	16.205	0.297	0.297	0.000	0.000	0.000	0.000
67	A	863	GLU	-1	-0.905	-0.933	16.901	-16.469	-16.469	0.000	0.000	0.000	0.000
68	A	864	GLU	-1	-0.892	-0.962	18.887	-11.715	-11.715	0.000	0.000	0.000	0.000
69	A	865	LEU	0	-0.045	-0.017	21.972	0.590	0.590	0.000	0.000	0.000	0.000
70	A	866	VAL	0	0.019	0.008	16.235	0.391	0.391	0.000	0.000	0.000	0.000
71	A	867	ALA	0	0.008	0.017	19.601	0.141	0.141	0.000	0.000	0.000	0.000
72	A	868	ARG	1	0.868	0.933	20.425	11.900	11.900	0.000	0.000	0.000	0.000
73	A	869	SER	0	-0.038	-0.035	21.414	0.528	0.528	0.000	0.000	0.000	0.000
74	A	870	LEU	0	0.015	0.014	15.998	0.205	0.205	0.000	0.000	0.000	0.000
75	A	871	ARG	1	0.906	0.964	20.667	12.641	12.641	0.000	0.000	0.000	0.000
76	A	872	ARG	1	0.937	0.974	23.351	10.774	10.774	0.000	0.000	0.000	0.000
77	A	873	GLY	0	0.003	0.011	23.733	0.352	0.352	0.000	0.000	0.000	0.000
78	A	874	ALA	0	-0.035	-0.008	24.175	0.196	0.196	0.000	0.000	0.000	0.000
79	A	875	VAL	0	0.030	0.022	22.537	-0.647	-0.647	0.000	0.000	0.000	0.000
80	A	876	PHE	0	0.044	0.022	16.339	0.142	0.142	0.000	0.000	0.000	0.000
81	A	877	PRO	0	0.012	0.024	19.966	0.371	0.371	0.000	0.000	0.000	0.000
82	A	878	ALA	0	0.042	0.012	20.342	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	879	ARG	1	1.028	1.005	21.334	11.678	11.678	0.000	0.000	0.000	0.000
84	A	880	GLN	0	-0.067	-0.034	24.405	0.042	0.042	0.000	0.000	0.000	0.000
85	A	881	LEU	0	0.041	0.020	17.847	0.328	0.328	0.000	0.000	0.000	0.000
86	A	882	SER	0	0.080	0.038	21.121	-0.400	-0.400	0.000	0.000	0.000	0.000
87	A	883	LYS	1	0.895	0.971	22.013	12.216	12.216	0.000	0.000	0.000	0.000
88	A	884	LEU	0	-0.065	-0.036	22.055	0.376	0.376	0.000	0.000	0.000	0.000
89	A	885	ILE	0	0.057	0.029	17.248	0.166	0.166	0.000	0.000	0.000	0.000
90	A	886	ASP	-1	-0.872	-0.945	21.168	-13.789	-13.789	0.000	0.000	0.000	0.000
91	A	887	MET	0	-0.111	-0.063	23.820	0.524	0.524	0.000	0.000	0.000	0.000
92	A	888	ALA	0	0.004	0.008	22.007	0.333	0.333	0.000	0.000	0.000	0.000
93	A	889	VAL	0	-0.007	-0.018	20.762	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	890	LYS	1	0.894	0.956	23.500	10.794	10.794	0.000	0.000	0.000	0.000
95	A	891	ASN	0	0.004	-0.004	26.600	0.576	0.576	0.000	0.000	0.000	0.000
96	A	892	PRO	0	0.005	-0.017	27.187	-0.363	-0.363	0.000	0.000	0.000	0.000
97	A	893	GLU	-1	-0.930	-0.945	27.794	-10.867	-10.867	0.000	0.000	0.000	0.000
98	A	894	TYR	0	0.006	-0.003	23.168	-0.350	-0.350	0.000	0.000	0.000	0.000
99	A	895	ASN	0	-0.086	-0.032	22.541	-1.087	-1.087	0.000	0.000	0.000	0.000
100	A	896	PRO	0	0.015	0.015	24.090	0.350	0.350	0.000	0.000	0.000	0.000
101	A	897	ASP	-1	-0.849	-0.919	23.953	-11.912	-11.912	0.000	0.000	0.000	0.000
102	A	898	LYS	1	0.846	0.915	23.878	11.183	11.183	0.000	0.000	0.000	0.000
103	A	899	LEU	0	0.045	0.024	19.146	-0.403	-0.403	0.000	0.000	0.000	0.000
104	A	900	LEU	0	0.016	0.013	17.647	-1.075	-1.075	0.000	0.000	0.000	0.000
105	A	901	GLY	0	0.001	-0.001	17.284	-0.962	-0.962	0.000	0.000	0.000	0.000
106	A	902	ALA	0	0.029	0.000	16.228	-0.726	-0.726	0.000	0.000	0.000	0.000
107	A	903	VAL	0	-0.028	-0.004	12.961	-1.577	-1.577	0.000	0.000	0.000	0.000
108	A	904	VAL	0	-0.012	-0.025	12.507	-1.894	-1.894	0.000	0.000	0.000	0.000
109	A	905	GLU	-1	-0.869	-0.911	12.482	-21.726	-21.726	0.000	0.000	0.000	0.000
110	A	906	PRO	0	0.013	0.003	9.038	-0.023	-0.023	0.000	0.000	0.000	0.000
111	A	907	LEU	0	-0.032	-0.021	11.165	0.082	0.082	0.000	0.000	0.000	0.000
112	A	908	ALA	0	-0.004	-0.015	13.346	1.269	1.269	0.000	0.000	0.000	0.000
113	A	909	ASP	-1	-0.883	-0.929	13.306	-20.809	-20.809	0.000	0.000	0.000	0.000
114	A	910	ILE	0	-0.034	-0.016	10.296	0.981	0.981	0.000	0.000	0.000	0.000
115	A	911	ALA	0	-0.035	-0.019	14.822	1.076	1.076	0.000	0.000	0.000	0.000
116	A	912	HIS	0	0.030	0.007	18.073	1.258	1.258	0.000	0.000	0.000	0.000
117	A	913	LYS	1	0.925	0.991	12.469	24.194	24.194	0.000	0.000	0.000	0.000
118	A	914	TYR	0	-0.040	-0.055	14.765	1.169	1.169	0.000	0.000	0.000	0.000
119	A	915	SER	0	-0.095	-0.063	20.080	0.898	0.898	0.000	0.000	0.000	0.000
120	A	916	ASN	0	-0.068	-0.036	23.176	0.782	0.782	0.000	0.000	0.000	0.000
121	A	917	GLY	0	-0.012	-0.008	23.657	0.451	0.451	0.000	0.000	0.000	0.000
122	A	918	LEU	0	-0.008	-0.014	19.400	-0.253	-0.253	0.000	0.000	0.000	0.000
123	A	919	GLU	-1	-0.864	-0.928	22.005	-11.361	-11.361	0.000	0.000	0.000	0.000
124	A	920	ALA	0	0.000	0.006	24.357	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	921	HIS	0	0.054	0.025	15.802	0.420	0.420	0.000	0.000	0.000	0.000
126	A	922	GLU	-1	-0.829	-0.912	20.372	-13.298	-13.298	0.000	0.000	0.000	0.000
127	A	923	HIS	0	-0.001	0.040	21.591	-0.298	-0.298	0.000	0.000	0.000	0.000
128	A	924	SER	0	-0.065	-0.030	20.211	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	925	ILE	0	0.031	0.021	16.720	-0.342	-0.342	0.000	0.000	0.000	0.000
130	A	926	PHE	0	-0.002	-0.018	20.073	0.048	0.048	0.000	0.000	0.000	0.000
131	A	927	VAL	0	0.006	0.005	23.232	0.333	0.333	0.000	0.000	0.000	0.000
132	A	928	HIS	0	0.007	0.008	18.199	0.519	0.519	0.000	0.000	0.000	0.000
133	A	929	PHE	0	-0.009	-0.008	17.652	0.085	0.085	0.000	0.000	0.000	0.000
134	A	930	LEU	0	-0.051	-0.029	22.377	0.349	0.349	0.000	0.000	0.000	0.000
135	A	931	GLU	-1	-0.778	-0.899	24.271	-10.838	-10.838	0.000	0.000	0.000	0.000
136	A	932	GLU	-1	-0.962	-0.966	19.627	-15.816	-15.816	0.000	0.000	0.000	0.000
137	A	933	TYR	0	-0.093	-0.073	23.675	0.329	0.329	0.000	0.000	0.000	0.000
138	A	934	TYR	0	0.019	-0.007	26.288	0.259	0.259	0.000	0.000	0.000	0.000
139	A	935	GLU	-1	-0.847	-0.937	25.652	-10.789	-10.789	0.000	0.000	0.000	0.000
140	A	936	VAL	0	-0.055	-0.016	25.194	0.119	0.119	0.000	0.000	0.000	0.000
141	A	937	GLU	-1	-0.766	-0.904	28.111	-10.197	-10.197	0.000	0.000	0.000	0.000
142	A	938	LYS	1	0.871	0.957	30.163	10.799	10.799	0.000	0.000	0.000	0.000
143	A	939	LEU	0	-0.107	-0.045	29.905	0.252	0.252	0.000	0.000	0.000	0.000
144	A	940	PHE	0	-0.044	-0.015	30.414	0.203	0.203	0.000	0.000	0.000	0.000
145	A	961	ASP	-1	-0.868	-0.963	26.094	-12.094	-12.094	0.000	0.000	0.000	0.000
146	A	962	LEU	0	0.021	-0.009	28.403	-0.181	-0.181	0.000	0.000	0.000	0.000
147	A	963	ASP	-1	-0.832	-0.895	23.878	-12.734	-12.734	0.000	0.000	0.000	0.000
148	A	964	LYS	1	0.972	0.997	24.272	10.981	10.981	0.000	0.000	0.000	0.000
149	A	965	VAL	0	-0.052	-0.032	25.288	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	966	ALA	0	0.028	0.020	26.655	0.162	0.162	0.000	0.000	0.000	0.000
151	A	967	LEU	0	0.018	-0.003	20.972	0.034	0.034	0.000	0.000	0.000	0.000
152	A	968	THR	0	-0.030	-0.007	24.757	-0.101	-0.101	0.000	0.000	0.000	0.000
153	A	969	VAL	0	-0.014	-0.001	26.723	0.128	0.128	0.000	0.000	0.000	0.000
154	A	970	LEU	0	-0.002	0.003	22.637	0.213	0.213	0.000	0.000	0.000	0.000
155	A	971	SER	0	0.038	0.042	24.090	0.290	0.290	0.000	0.000	0.000	0.000
156	A	972	HIS	1	0.936	0.963	25.503	10.059	10.059	0.000	0.000	0.000	0.000
157	A	973	SER	0	-0.118	-0.063	27.628	0.303	0.303	0.000	0.000	0.000	0.000
158	A	974	LYS	1	0.947	0.962	25.072	12.151	12.151	0.000	0.000	0.000	0.000
159	A	975	VAL	0	0.035	0.026	27.980	-0.151	-0.151	0.000	0.000	0.000	0.000
160	A	976	SER	0	-0.069	-0.020	30.002	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	977	ALA	0	0.066	0.019	26.020	0.041	0.041	0.000	0.000	0.000	0.000
162	A	978	LYS	1	0.834	0.914	25.073	11.716	11.716	0.000	0.000	0.000	0.000
163	A	979	ASN	0	0.015	0.001	26.923	-0.234	-0.234	0.000	0.000	0.000	0.000
164	A	980	ASN	0	-0.050	-0.011	28.306	0.354	0.354	0.000	0.000	0.000	0.000
165	A	981	LEU	0	0.031	0.025	22.377	0.097	0.097	0.000	0.000	0.000	0.000
166	A	982	ILE	0	0.065	0.018	25.497	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	983	LEU	0	-0.055	-0.026	28.233	0.286	0.286	0.000	0.000	0.000	0.000
168	A	984	ALA	0	-0.013	-0.004	27.202	0.209	0.209	0.000	0.000	0.000	0.000
169	A	985	ILE	0	-0.016	-0.006	23.643	0.057	0.057	0.000	0.000	0.000	0.000
170	A	986	LEU	0	0.025	0.006	27.631	0.152	0.152	0.000	0.000	0.000	0.000
171	A	987	LYS	1	0.933	0.955	31.097	8.999	8.999	0.000	0.000	0.000	0.000
172	A	988	HIS	0	-0.008	0.001	26.205	0.323	0.323	0.000	0.000	0.000	0.000
173	A	989	TYR	0	0.028	-0.060	25.785	0.031	0.031	0.000	0.000	0.000	0.000
174	A	990	GLN	0	0.029	0.033	31.113	0.226	0.226	0.000	0.000	0.000	0.000
175	A	991	PRO	0	-0.063	-0.034	33.475	0.242	0.242	0.000	0.000	0.000	0.000
176	A	992	LEU	0	0.015	0.001	29.386	0.190	0.190	0.000	0.000	0.000	0.000
177	A	993	CYS	0	-0.034	-0.003	32.710	0.002	0.002	0.000	0.000	0.000	0.000
178	A	994	LYS	1	0.949	0.995	35.002	7.778	7.778	0.000	0.000	0.000	0.000
179	A	995	LEU	0	-0.040	-0.019	35.946	0.195	0.195	0.000	0.000	0.000	0.000
180	A	996	SER	0	0.004	0.007	33.939	0.134	0.134	0.000	0.000	0.000	0.000
181	A	997	SER	0	0.063	0.023	36.113	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	998	LYS	1	0.961	0.967	31.738	9.766	9.766	0.000	0.000	0.000	0.000
183	A	999	VAL	0	0.010	0.007	30.272	-0.200	-0.200	0.000	0.000	0.000	0.000
184	A	1000	SER	0	0.056	0.009	32.019	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	1001	ALA	0	-0.034	-0.001	34.070	-0.030	-0.030	0.000	0.000	0.000	0.000
186	A	1002	ILE	0	-0.045	-0.015	27.471	-0.100	-0.100	0.000	0.000	0.000	0.000
187	A	1003	PHE	0	0.018	-0.006	26.487	-0.254	-0.254	0.000	0.000	0.000	0.000
188	A	1004	SER	0	-0.009	0.011	31.062	0.108	0.108	0.000	0.000	0.000	0.000
189	A	1005	THR	0	0.021	-0.003	30.999	0.227	0.227	0.000	0.000	0.000	0.000
190	A	1006	PRO	0	0.019	0.008	28.358	0.147	0.147	0.000	0.000	0.000	0.000
191	A	1007	LEU	0	-0.015	0.003	30.504	0.022	0.022	0.000	0.000	0.000	0.000
192	A	1008	GLN	0	0.000	0.007	33.305	0.269	0.269	0.000	0.000	0.000	0.000
193	A	1009	HIS	1	0.876	0.932	30.120	10.283	10.283	0.000	0.000	0.000	0.000
194	A	1010	ILE	0	-0.025	-0.010	29.547	0.104	0.104	0.000	0.000	0.000	0.000
195	A	1011	VAL	0	-0.052	-0.032	33.507	0.143	0.143	0.000	0.000	0.000	0.000
196	A	1012	GLU	-1	-0.928	-0.959	36.285	-8.652	-8.652	0.000	0.000	0.000	0.000
197	A	1013	LEU	0	-0.078	-0.011	32.127	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	1014	GLU	-1	-0.919	-0.958	36.729	-7.460	-7.460	0.000	0.000	0.000	0.000
199	A	1015	SER	0	0.029	0.016	36.487	0.023	0.023	0.000	0.000	0.000	0.000
200	A	1016	LYS	1	0.946	0.962	39.226	7.464	7.464	0.000	0.000	0.000	0.000
201	A	1017	ALA	0	-0.040	-0.035	34.835	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	1018	THR	0	0.078	0.051	33.240	-0.139	-0.139	0.000	0.000	0.000	0.000
203	A	1019	ALA	0	0.025	0.036	35.593	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	1020	LYS	1	0.946	0.953	36.762	8.103	8.103	0.000	0.000	0.000	0.000
205	A	1021	VAL	0	0.049	0.021	31.759	0.053	0.053	0.000	0.000	0.000	0.000
206	A	1022	ALA	0	0.074	0.044	34.959	-0.057	-0.057	0.000	0.000	0.000	0.000
207	A	1023	LEU	0	-0.063	-0.033	36.971	0.116	0.116	0.000	0.000	0.000	0.000
208	A	1024	GLN	0	-0.009	-0.014	35.414	0.047	0.047	0.000	0.000	0.000	0.000
209	A	1025	ALA	0	0.026	0.021	34.186	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	1026	ARG	1	0.928	0.963	35.844	7.501	7.501	0.000	0.000	0.000	0.000
211	A	1027	GLU	-1	-0.944	-0.982	39.382	-7.385	-7.385	0.000	0.000	0.000	0.000
212	A	1028	ILE	0	-0.024	-0.015	33.926	0.087	0.087	0.000	0.000	0.000	0.000
213	A	1029	LEU	0	-0.035	-0.016	36.728	0.003	0.003	0.000	0.000	0.000	0.000
214	A	1030	ILE	0	-0.054	-0.002	39.088	0.152	0.152	0.000	0.000	0.000	0.000
215	A	1031	GLN	0	-0.034	-0.010	39.353	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:797:LYS)