FMO DATABASE

FMODB ID: XMR3Z

Calculation Name: 4G54-A-Xray42

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G54

Chain ID: A

ChEMBL ID:

UniProt ID: A0A3Q0

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	393
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3552025.258578
FMO2-HF: Nuclear repulsion	3445934.798185
FMO2-HF: Total energy	-106090.460393
FMO2-MP2: Total energy	-106393.292514

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:342:ACE)

Summations of interaction energy for fragment #1(A:342:ACE)

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.
1.764	2.92	-0.003	-0.494	-0.66	0

Interaction energy analysis for fragmet #1(A:342:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : -0.003

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].
3	A	344	LEU	0	0.054	0.041	3.843	1.211	1.943	-0.006	-0.324	-0.401
4	A	345	GLY	0	0.022	0.008	4.222	0.639	0.794	0.002	-0.040	-0.117
5	A	346	GLU	-1	-0.882	-0.934	6.490	-0.221	-0.221	0.000	0.000	0.000
6	A	347	SER	0	0.003	-0.013	4.052	-0.325	-0.264	-0.001	-0.019	-0.042
7	A	348	ALA	0	0.037	0.030	5.859	0.028	0.028	0.000	0.000	0.000
8	A	349	VAL	0	0.032	0.022	8.874	0.062	0.062	0.000	0.000	0.000
9	A	350	ALA	0	-0.050	-0.024	7.601	0.063	0.063	0.000	0.000	0.000
10	A	351	ARG	1	0.878	0.963	9.694	0.179	0.179	0.000	0.000	0.000
11	A	352	MET	0	-0.085	-0.011	11.850	0.054	0.054	0.000	0.000	0.000
12	A	353	THR	0	0.063	0.018	11.361	-0.049	-0.049	0.000	0.000	0.000
13	A	354	THR	0	-0.016	0.028	13.741	0.008	0.008	0.000	0.000	0.000
14	A	355	ARG	1	0.906	0.928	17.167	0.222	0.222	0.000	0.000	0.000
15	A	356	ALA	0	0.012	0.014	19.711	0.012	0.012	0.000	0.000	0.000
16	A	357	GLN	0	0.019	0.012	16.681	-0.007	-0.007	0.000	0.000	0.000
17	A	358	GLY	0	0.047	0.005	19.293	0.012	0.012	0.000	0.000	0.000
18	A	359	LEU	0	0.026	-0.003	19.934	0.014	0.014	0.000	0.000	0.000
19	A	360	GLU	-1	-0.876	-0.928	23.332	-0.098	-0.098	0.000	0.000	0.000
20	A	361	GLU	-1	-0.691	-0.834	20.512	-0.118	-0.118	0.000	0.000	0.000
21	A	362	LEU	0	-0.008	-0.004	23.211	0.010	0.010	0.000	0.000	0.000
22	A	363	TYR	0	0.006	-0.038	24.782	0.014	0.014	0.000	0.000	0.000
23	A	364	LYS	1	0.881	0.968	23.560	0.116	0.116	0.000	0.000	0.000
24	A	365	LEU	0	0.000	0.022	24.334	0.009	0.009	0.000	0.000	0.000
25	A	366	TRP	0	-0.060	-0.039	28.098	0.012	0.012	0.000	0.000	0.000
26	A	367	GLY	0	0.022	0.017	30.754	0.006	0.006	0.000	0.000	0.000
27	A	368	TYR	0	-0.048	-0.028	31.357	0.007	0.007	0.000	0.000	0.000
28	A	369	ARG	1	0.988	1.005	30.323	0.050	0.050	0.000	0.000	0.000
29	A	370	ALA	0	0.002	0.019	28.434	0.005	0.005	0.000	0.000	0.000
30	A	371	THR	0	-0.013	-0.012	29.696	0.000	0.000	0.000	0.000	0.000
31	A	372	ARG	1	1.017	0.985	26.567	0.082	0.082	0.000	0.000	0.000
32	A	373	ILE	0	0.069	0.037	28.737	-0.006	-0.006	0.000	0.000	0.000
33	A	374	ASP	-1	-0.698	-0.800	30.320	-0.082	-0.082	0.000	0.000	0.000
34	A	375	THR	0	-0.022	-0.014	24.987	-0.004	-0.004	0.000	0.000	0.000
35	A	376	MET	0	-0.001	0.004	25.335	-0.013	-0.013	0.000	0.000	0.000
36	A	387	CYS	0	-0.077	-0.022	26.187	-0.016	-0.016	0.000	0.000	0.000
37	A	378	GLU	-1	-0.916	-0.952	28.146	-0.110	-0.110	0.000	0.000	0.000
38	A	379	GLN	0	0.008	0.030	30.800	-0.003	-0.003	0.000	0.000	0.000
39	A	380	PRO	0	-0.035	-0.044	34.342	0.001	0.001	0.000	0.000	0.000
40	A	381	SER	0	-0.008	-0.015	34.853	-0.001	-0.001	0.000	0.000	0.000
41	A	382	THR	0	0.053	0.033	33.925	0.003	0.003	0.000	0.000	0.000
42	A	383	SER	0	-0.066	-0.041	34.532	0.005	0.005	0.000	0.000	0.000
43	A	384	ILE	0	0.033	0.013	37.355	-0.002	-0.002	0.000	0.000	0.000
44	A	385	PHE	0	-0.006	0.010	31.813	0.000	0.000	0.000	0.000	0.000
45	A	386	GLN	0	-0.025	0.003	33.291	0.000	0.000	0.000	0.000	0.000
46	A	388	GLN	0	0.056	0.039	28.490	0.003	0.003	0.000	0.000	0.000
47	A	389	VAL	0	0.036	0.018	23.274	-0.008	-0.008	0.000	0.000	0.000
48	A	390	ARG	1	0.826	0.908	24.786	0.139	0.139	0.000	0.000	0.000
49	A	391	GLN	0	-0.016	-0.006	21.191	-0.030	-0.030	0.000	0.000	0.000
50	A	392	LEU	0	-0.006	0.018	23.449	0.019	0.019	0.000	0.000	0.000
51	A	393	ASN	0	0.054	0.033	23.279	-0.015	-0.015	0.000	0.000	0.000
52	A	394	TRP	0	0.067	-0.005	21.976	-0.008	-0.008	0.000	0.000	0.000
53	A	395	GLN	0	0.044	0.071	24.064	0.002	0.002	0.000	0.000	0.000
54	A	396	GLU	-1	-0.808	-0.922	27.203	-0.118	-0.118	0.000	0.000	0.000
55	A	397	LEU	0	-0.013	0.009	21.153	0.005	0.005	0.000	0.000	0.000
56	A	398	GLN	0	0.016	0.017	25.442	0.013	0.013	0.000	0.000	0.000
57	A	399	GLN	0	0.026	0.034	27.214	0.009	0.009	0.000	0.000	0.000
58	A	400	THR	0	-0.041	-0.008	26.044	0.008	0.008	0.000	0.000	0.000
59	A	401	PRO	0	0.028	0.048	29.209	0.001	0.001	0.000	0.000	0.000
60	A	402	HIS	1	0.808	0.893	28.699	0.111	0.111	0.000	0.000	0.000
61	A	403	PRO	0	0.030	0.018	25.158	-0.009	-0.009	0.000	0.000	0.000
62	A	404	LEU	0	-0.008	0.029	23.274	0.004	0.004	0.000	0.000	0.000
63	A	405	LEU	0	-0.022	0.000	18.709	-0.010	-0.010	0.000	0.000	0.000
64	A	406	LEU	0	0.015	0.013	16.932	0.008	0.008	0.000	0.000	0.000
65	A	407	THR	0	-0.035	-0.045	15.176	-0.022	-0.022	0.000	0.000	0.000
66	A	408	LEU	0	0.003	0.005	11.114	0.021	0.021	0.000	0.000	0.000
67	A	409	GLN	0	0.001	-0.034	11.122	0.056	0.056	0.000	0.000	0.000
68	A	410	HIS	0	0.019	0.013	3.910	0.114	0.230	0.001	-0.063	-0.054
69	A	411	GLU	-1	-0.938	-0.992	5.588	-0.624	-0.624	0.000	0.000	0.000
70	A	412	GLY	0	-0.041	-0.002	8.530	0.037	0.037	0.000	0.000	0.000
71	A	413	GLN	0	-0.029	0.000	5.152	0.488	0.488	0.000	0.000	0.000
72	A	414	ARG	1	0.856	0.911	9.427	0.349	0.349	0.000	0.000	0.000
73	A	415	ALA	0	0.017	0.024	10.124	-0.013	-0.013	0.000	0.000	0.000
74	A	416	TYR	0	-0.015	0.011	12.106	0.036	0.036	0.000	0.000	0.000
75	A	417	VAL	0	0.035	0.026	14.251	0.005	0.005	0.000	0.000	0.000
76	A	418	VAL	0	0.013	0.012	16.285	0.013	0.013	0.000	0.000	0.000
77	A	419	LEU	0	-0.011	0.010	19.474	-0.006	-0.006	0.000	0.000	0.000
78	A	420	LEU	0	-0.017	-0.012	21.172	0.013	0.013	0.000	0.000	0.000
79	A	421	GLU	-1	-0.887	-0.969	23.356	-0.076	-0.076	0.000	0.000	0.000
80	A	422	VAL	0	-0.007	0.002	23.373	-0.016	-0.016	0.000	0.000	0.000
81	A	423	ASP	-1	-0.754	-0.836	24.716	-0.082	-0.082	0.000	0.000	0.000
82	A	424	PRO	0	0.005	-0.008	25.032	-0.011	-0.011	0.000	0.000	0.000
83	A	425	GLU	-1	-0.885	-0.917	24.167	-0.071	-0.071	0.000	0.000	0.000
84	A	426	ARG	1	0.898	0.997	20.951	0.090	0.090	0.000	0.000	0.000
85	A	427	VAL	0	-0.005	-0.021	18.200	0.003	0.003	0.000	0.000	0.000
86	A	428	VAL	0	0.008	0.011	19.648	-0.003	-0.003	0.000	0.000	0.000
87	A	429	LEU	0	-0.027	-0.028	14.926	-0.011	-0.011	0.000	0.000	0.000
88	A	430	LEU	0	0.010	-0.001	18.380	0.018	0.018	0.000	0.000	0.000
89	A	431	THR	0	0.019	-0.014	13.558	-0.006	-0.006	0.000	0.000	0.000
90	A	432	GLY	0	0.025	-0.003	16.050	-0.018	-0.018	0.000	0.000	0.000
91	A	433	GLU	-1	-0.878	-0.915	15.900	-0.066	-0.066	0.000	0.000	0.000
92	A	434	GLN	0	0.028	0.011	13.716	0.011	0.011	0.000	0.000	0.000
93	A	435	ARG	1	0.934	0.946	17.573	0.061	0.061	0.000	0.000	0.000
94	A	436	LEU	0	-0.051	-0.022	12.770	0.012	0.012	0.000	0.000	0.000
95	A	437	THR	0	0.016	0.013	16.973	-0.004	-0.004	0.000	0.000	0.000
96	A	438	PHE	0	-0.025	-0.017	10.723	0.006	0.006	0.000	0.000	0.000
97	A	439	THR	0	0.060	0.029	16.488	0.012	0.012	0.000	0.000	0.000
98	A	440	VAL	0	0.051	0.022	17.400	-0.033	-0.033	0.000	0.000	0.000
99	A	441	SER	0	-0.011	-0.001	16.186	-0.037	-0.037	0.000	0.000	0.000
100	A	442	GLN	0	0.062	0.048	12.237	-0.008	-0.008	0.000	0.000	0.000
101	A	443	LEU	0	0.037	0.034	12.976	-0.089	-0.089	0.000	0.000	0.000
102	A	444	MET	0	-0.009	-0.001	14.659	-0.061	-0.061	0.000	0.000	0.000
103	A	445	SER	0	-0.043	-0.012	11.194	-0.042	-0.042	0.000	0.000	0.000
104	A	446	LEU	0	0.023	0.019	7.697	-0.120	-0.120	0.000	0.000	0.000
105	A	447	TRP	0	-0.039	-0.016	11.558	-0.012	-0.012	0.000	0.000	0.000
106	A	448	ARG	1	0.872	0.918	11.501	0.565	0.565	0.000	0.000	0.000
107	A	449	GLY	0	0.083	0.030	17.192	0.035	0.035	0.000	0.000	0.000
108	A	450	GLU	-1	-0.771	-0.837	18.795	-0.245	-0.245	0.000	0.000	0.000
109	A	451	VAL	0	-0.017	-0.005	19.494	-0.027	-0.027	0.000	0.000	0.000
110	A	452	THR	0	0.002	-0.015	21.440	0.012	0.012	0.000	0.000	0.000
111	A	453	ASP	-1	-0.756	-0.831	23.760	-0.123	-0.123	0.000	0.000	0.000
112	A	454	LEU	0	0.027	0.015	26.884	0.005	0.005	0.000	0.000	0.000
113	A	455	TRP	0	-0.020	-0.007	29.191	-0.002	-0.002	0.000	0.000	0.000
114	A	456	PRO	0	-0.004	0.018	32.552	0.002	0.002	0.000	0.000	0.000
115	A	457	MET	0	-0.013	-0.001	35.922	-0.001	-0.001	0.000	0.000	0.000
116	A	458	PRO	0	0.039	0.012	38.537	0.001	0.001	0.000	0.000	0.000
117	A	459	LEU	0	0.013	0.016	41.736	0.003	0.003	0.000	0.000	0.000
118	A	460	ARG	1	0.822	0.895	36.652	0.066	0.066	0.000	0.000	0.000
119	A	461	GLU	-1	-0.928	-0.946	43.522	-0.044	-0.044	0.000	0.000	0.000
120	A	462	THR	0	-0.050	-0.041	47.118	0.000	0.000	0.000	0.000	0.000
121	A	463	LEU	0	0.021	0.031	48.576	0.002	0.002	0.000	0.000	0.000
122	A	464	ARG	1	0.943	0.948	51.389	0.035	0.035	0.000	0.000	0.000
123	A	465	LEU	0	0.030	0.011	54.584	0.001	0.001	0.000	0.000	0.000
124	A	466	GLY	0	-0.015	0.004	57.793	0.000	0.000	0.000	0.000	0.000
125	A	467	MET	0	-0.033	0.013	52.979	0.000	0.000	0.000	0.000	0.000
126	A	468	HIS	0	-0.019	-0.006	56.473	0.000	0.000	0.000	0.000	0.000
127	A	469	GLY	0	0.061	0.030	54.500	0.000	0.000	0.000	0.000	0.000
128	A	470	GLU	-1	-0.873	-0.951	48.653	-0.039	-0.039	0.000	0.000	0.000
129	A	471	ALA	0	-0.041	-0.028	48.652	-0.001	-0.001	0.000	0.000	0.000
130	A	472	ILE	0	-0.012	-0.003	49.115	-0.002	-0.002	0.000	0.000	0.000
131	A	473	GLU	-1	-0.820	-0.892	50.931	-0.033	-0.033	0.000	0.000	0.000
132	A	474	VAL	0	0.000	-0.016	44.691	-0.001	-0.001	0.000	0.000	0.000
133	A	475	LEU	0	-0.009	-0.004	46.508	-0.002	-0.002	0.000	0.000	0.000
134	A	476	ASP	-1	-0.710	-0.815	47.690	-0.035	-0.035	0.000	0.000	0.000
135	A	477	GLN	0	-0.033	-0.020	46.328	-0.001	-0.001	0.000	0.000	0.000
136	A	478	LEU	0	-0.017	-0.003	41.348	-0.001	-0.001	0.000	0.000	0.000
137	A	479	LEU	0	0.005	0.000	44.243	-0.001	-0.001	0.000	0.000	0.000
138	A	480	ALA	0	0.001	0.004	46.544	0.000	0.000	0.000	0.000	0.000
139	A	481	LYS	1	0.971	1.017	39.276	0.054	0.054	0.000	0.000	0.000
140	A	482	ALA	0	-0.033	-0.025	42.003	-0.001	-0.001	0.000	0.000	0.000
141	A	483	LEU	0	-0.023	-0.003	43.024	-0.001	-0.001	0.000	0.000	0.000
142	A	484	ASN	0	-0.072	-0.021	42.770	0.004	0.004	0.000	0.000	0.000
143	A	485	ASP	-1	-0.719	-0.822	45.889	-0.035	-0.035	0.000	0.000	0.000
144	A	486	GLU	-1	-0.859	-0.934	49.034	-0.033	-0.033	0.000	0.000	0.000
145	A	487	PRO	0	-0.022	-0.004	49.834	0.000	0.000	0.000	0.000	0.000
146	A	488	LEU	0	-0.009	0.003	51.971	0.001	0.001	0.000	0.000	0.000
147	A	489	LYS	1	0.842	0.933	53.839	0.029	0.029	0.000	0.000	0.000
148	A	490	THR	0	0.001	0.016	54.665	0.002	0.002	0.000	0.000	0.000
149	A	491	THR	0	0.005	0.001	54.562	-0.001	-0.001	0.000	0.000	0.000
150	A	492	GLN	0	-0.002	-0.016	56.258	-0.001	-0.001	0.000	0.000	0.000
151	A	493	PHE	0	-0.014	0.010	51.915	0.000	0.000	0.000	0.000	0.000
152	A	494	ASN	0	0.036	0.014	56.494	0.000	0.000	0.000	0.000	0.000
153	A	495	ALA	0	0.058	0.001	58.071	-0.001	-0.001	0.000	0.000	0.000
154	A	496	GLU	-1	-0.705	-0.816	57.202	-0.028	-0.028	0.000	0.000	0.000
155	A	497	LEU	0	0.018	0.003	51.795	-0.001	-0.001	0.000	0.000	0.000
156	A	498	MET	0	-0.058	-0.010	53.659	-0.001	-0.001	0.000	0.000	0.000
157	A	499	GLN	0	0.026	0.041	54.368	0.000	0.000	0.000	0.000	0.000
158	A	500	ARG	1	0.824	0.886	50.101	0.035	0.035	0.000	0.000	0.000
159	A	501	VAL	0	-0.027	-0.008	49.310	-0.002	-0.002	0.000	0.000	0.000
160	A	502	GLU	-1	-0.839	-0.909	49.714	-0.034	-0.034	0.000	0.000	0.000
161	A	503	TRP	0	0.009	0.019	49.366	-0.001	-0.001	0.000	0.000	0.000
162	A	504	PHE	0	0.019	0.008	41.775	-0.002	-0.002	0.000	0.000	0.000
163	A	505	GLN	0	-0.014	-0.018	46.106	0.000	0.000	0.000	0.000	0.000
164	A	506	ARG	1	0.937	0.986	46.914	0.034	0.034	0.000	0.000	0.000
165	A	507	TRP	0	0.001	-0.006	41.549	-0.001	-0.001	0.000	0.000	0.000
166	A	508	GLN	0	0.054	0.045	40.427	-0.006	-0.006	0.000	0.000	0.000
167	A	509	ALA	0	0.004	0.029	42.987	-0.003	-0.003	0.000	0.000	0.000
168	A	510	MET	0	-0.038	-0.012	43.337	-0.003	-0.003	0.000	0.000	0.000
169	A	511	THR	0	0.009	-0.013	46.257	0.001	0.001	0.000	0.000	0.000
170	A	512	GLU	-1	-0.783	-0.864	49.763	-0.038	-0.038	0.000	0.000	0.000
171	A	513	ASP	-1	-0.777	-0.888	51.639	-0.039	-0.039	0.000	0.000	0.000
172	A	514	GLY	0	0.081	0.039	52.506	0.001	0.001	0.000	0.000	0.000
173	A	515	ILE	0	-0.046	-0.010	51.060	0.001	0.001	0.000	0.000	0.000
174	A	516	ALA	0	0.023	0.015	47.921	-0.002	-0.002	0.000	0.000	0.000
175	A	517	GLY	0	0.051	0.015	47.714	0.000	0.000	0.000	0.000	0.000
176	A	518	GLN	0	0.029	0.010	40.050	0.000	0.000	0.000	0.000	0.000
177	A	519	ARG	1	0.926	0.936	40.867	0.055	0.055	0.000	0.000	0.000
178	A	520	THR	0	0.031	0.016	42.063	-0.002	-0.002	0.000	0.000	0.000
179	A	521	LEU	0	0.042	0.016	43.153	-0.001	-0.001	0.000	0.000	0.000
180	A	522	ALA	0	-0.083	-0.024	38.347	-0.003	-0.003	0.000	0.000	0.000
181	A	523	ARG	1	0.852	0.926	37.907	0.062	0.062	0.000	0.000	0.000
182	A	524	LEU	0	0.046	0.026	38.749	-0.002	-0.002	0.000	0.000	0.000
183	A	525	GLN	0	-0.016	-0.018	38.616	-0.001	-0.001	0.000	0.000	0.000
184	A	526	HIS	0	-0.062	-0.021	30.656	0.003	0.003	0.000	0.000	0.000
185	A	527	MET	0	0.010	0.013	34.496	-0.003	-0.003	0.000	0.000	0.000
186	A	528	VAL	0	0.001	0.039	36.287	-0.001	-0.001	0.000	0.000	0.000
187	A	529	SER	0	0.007	0.000	35.480	-0.002	-0.002	0.000	0.000	0.000
188	A	530	LEU	0	-0.023	-0.029	38.410	0.002	0.002	0.000	0.000	0.000
189	A	531	SER	0	-0.034	-0.021	38.312	0.002	0.002	0.000	0.000	0.000
190	A	532	GLU	-1	-0.746	-0.842	34.359	-0.070	-0.070	0.000	0.000	0.000
191	A	533	PRO	0	0.042	0.021	33.279	0.001	0.001	0.000	0.000	0.000
192	A	534	TRP	0	0.020	0.022	28.877	0.000	0.000	0.000	0.000	0.000
193	A	535	ARG	1	0.859	0.892	29.849	0.068	0.068	0.000	0.000	0.000
194	A	536	ALA	0	-0.017	-0.006	32.204	0.002	0.002	0.000	0.000	0.000
195	A	537	LEU	0	0.015	0.015	25.355	0.002	0.002	0.000	0.000	0.000
196	A	538	THR	0	-0.074	-0.036	27.526	-0.002	-0.002	0.000	0.000	0.000
197	A	539	GLN	0	0.055	0.010	29.039	0.005	0.005	0.000	0.000	0.000
198	A	540	ALA	0	-0.040	0.019	31.933	0.005	0.005	0.000	0.000	0.000
199	A	541	GLU	-1	-0.843	-0.931	26.462	-0.066	-0.066	0.000	0.000	0.000
200	A	542	LYS	1	0.813	0.927	28.784	0.028	0.028	0.000	0.000	0.000
201	A	543	GLN	0	0.007	-0.008	32.031	0.004	0.004	0.000	0.000	0.000
202	A	544	GLY	0	-0.003	0.011	35.591	0.003	0.003	0.000	0.000	0.000
203	A	546	GLU	-1	-1.006	-0.988	32.076	-0.018	-0.018	0.000	0.000	0.000
204	A	547	GLU	-1	-0.873	-0.939	28.777	-0.031	-0.031	0.000	0.000	0.000
205	A	548	GLN	0	-0.035	-0.040	27.487	0.005	0.005	0.000	0.000	0.000
206	A	549	VAL	0	0.008	0.010	31.117	0.002	0.002	0.000	0.000	0.000
207	A	550	MET	0	-0.056	-0.017	29.588	0.002	0.002	0.000	0.000	0.000
208	A	551	ARG	1	0.936	0.967	25.059	0.026	0.026	0.000	0.000	0.000
209	A	552	TYR	0	-0.015	0.009	19.471	-0.006	-0.006	0.000	0.000	0.000
210	A	553	PRO	0	-0.039	-0.031	20.916	0.004	0.004	0.000	0.000	0.000
211	A	554	GLU	-1	-0.937	-0.960	23.187	-0.049	-0.049	0.000	0.000	0.000
212	A	555	PHE	0	-0.013	-0.013	24.360	-0.004	-0.004	0.000	0.000	0.000
213	A	556	PRO	0	0.045	0.045	29.098	0.006	0.006	0.000	0.000	0.000
214	A	557	SER	0	0.024	-0.015	32.111	-0.004	-0.004	0.000	0.000	0.000
215	A	558	LEU	0	-0.008	0.018	29.129	0.000	0.000	0.000	0.000	0.000
216	A	559	ALA	0	-0.014	-0.002	33.761	0.004	0.004	0.000	0.000	0.000
217	A	560	PRO	0	-0.041	-0.021	35.054	-0.005	-0.005	0.000	0.000	0.000
218	A	561	LEU	0	0.028	0.019	32.407	0.001	0.001	0.000	0.000	0.000
219	A	562	LEU	0	0.004	0.028	36.612	0.004	0.004	0.000	0.000	0.000
220	A	563	ARG	1	0.735	0.797	34.458	0.062	0.062	0.000	0.000	0.000
221	A	564	THR	0	0.028	0.032	40.937	0.001	0.001	0.000	0.000	0.000
222	A	565	TYR	0	0.025	0.021	40.014	-0.003	-0.003	0.000	0.000	0.000
223	A	566	PRO	0	0.029	0.033	44.918	0.002	0.002	0.000	0.000	0.000
224	A	567	LEU	0	0.031	0.010	47.972	-0.001	-0.001	0.000	0.000	0.000
225	A	568	ALA	0	-0.013	-0.016	50.897	0.000	0.000	0.000	0.000	0.000
226	A	569	GLU	-1	-0.941	-0.961	53.244	-0.029	-0.029	0.000	0.000	0.000
227	A	570	THR	0	-0.045	-0.037	56.563	0.000	0.000	0.000	0.000	0.000
228	A	571	NME	0	0.032	0.027	58.881	0.001	0.001	0.000	0.000	0.000
229	A	601	HOH	0	0.035	0.019	18.209	-0.011	-0.011	0.000	0.000	0.000
230	A	603	HOH	0	0.003	0.002	60.332	0.000	0.000	0.000	0.000	0.000
231	A	604	HOH	0	-0.031	-0.021	49.468	0.000	0.000	0.000	0.000	0.000
232	A	605	HOH	0	0.000	-0.004	38.122	0.002	0.002	0.000	0.000	0.000
233	A	606	HOH	0	-0.021	-0.042	34.163	-0.001	-0.001	0.000	0.000	0.000
234	A	607	HOH	0	0.009	0.000	56.004	-0.001	-0.001	0.000	0.000	0.000
235	A	608	HOH	0	-0.033	-0.020	15.218	-0.002	-0.002	0.000	0.000	0.000
236	A	609	HOH	0	-0.023	-0.023	46.784	-0.001	-0.001	0.000	0.000	0.000
237	A	610	HOH	0	0.041	0.023	48.136	0.000	0.000	0.000	0.000	0.000
238	A	611	HOH	0	-0.028	-0.018	54.618	0.000	0.000	0.000	0.000	0.000
239	A	612	HOH	0	-0.028	-0.019	39.049	0.000	0.000	0.000	0.000	0.000
240	A	613	HOH	0	0.042	0.033	45.708	0.000	0.000	0.000	0.000	0.000
241	A	614	HOH	0	0.001	-0.008	37.128	-0.002	-0.002	0.000	0.000	0.000
242	A	615	HOH	0	0.024	0.023	34.123	-0.002	-0.002	0.000	0.000	0.000
243	A	616	HOH	0	0.007	-0.006	46.938	-0.001	-0.001	0.000	0.000	0.000
244	A	617	HOH	0	0.013	0.001	55.000	0.000	0.000	0.000	0.000	0.000
245	A	618	HOH	0	-0.036	-0.021	33.532	0.001	0.001	0.000	0.000	0.000
246	A	619	HOH	0	0.035	0.028	19.819	-0.007	-0.007	0.000	0.000	0.000
247	A	620	HOH	0	-0.038	-0.023	59.223	0.000	0.000	0.000	0.000	0.000
248	A	621	HOH	0	0.006	0.006	39.387	0.000	0.000	0.000	0.000	0.000
249	A	622	HOH	0	-0.030	-0.033	27.482	0.000	0.000	0.000	0.000	0.000
250	A	623	HOH	0	-0.025	-0.023	50.032	0.000	0.000	0.000	0.000	0.000
251	A	624	HOH	0	-0.039	-0.027	27.242	0.002	0.002	0.000	0.000	0.000
252	A	625	HOH	0	-0.067	-0.051	58.534	0.000	0.000	0.000	0.000	0.000
253	A	626	HOH	0	0.042	0.026	37.235	-0.001	-0.001	0.000	0.000	0.000
254	A	627	HOH	0	-0.006	-0.003	19.130	0.010	0.010	0.000	0.000	0.000
255	A	628	HOH	0	-0.023	-0.009	53.820	0.000	0.000	0.000	0.000	0.000
256	A	629	HOH	0	0.006	-0.008	35.119	-0.002	-0.002	0.000	0.000	0.000
257	A	631	HOH	0	-0.003	-0.003	44.817	-0.001	-0.001	0.000	0.000	0.000
258	A	632	HOH	0	-0.001	-0.002	50.540	0.000	0.000	0.000	0.000	0.000
259	A	633	HOH	0	-0.032	-0.027	58.949	0.000	0.000	0.000	0.000	0.000
260	A	634	HOH	0	-0.004	0.014	32.349	0.002	0.002	0.000	0.000	0.000
261	A	635	HOH	0	0.041	0.031	46.608	-0.001	-0.001	0.000	0.000	0.000
262	A	636	HOH	0	0.019	0.009	48.077	-0.001	-0.001	0.000	0.000	0.000
263	A	638	HOH	0	-0.013	0.015	12.550	0.012	0.012	0.000	0.000	0.000
264	A	639	HOH	0	-0.045	-0.029	54.077	0.000	0.000	0.000	0.000	0.000
265	A	640	HOH	0	-0.041	-0.018	59.791	0.000	0.000	0.000	0.000	0.000
266	A	641	HOH	0	-0.022	-0.032	33.804	0.001	0.001	0.000	0.000	0.000
267	A	643	HOH	0	-0.034	-0.026	56.292	0.000	0.000	0.000	0.000	0.000
268	A	644	HOH	0	-0.029	-0.024	59.078	0.000	0.000	0.000	0.000	0.000
269	A	645	HOH	0	-0.046	-0.043	49.080	0.000	0.000	0.000	0.000	0.000
270	A	646	HOH	0	0.035	0.023	57.278	0.000	0.000	0.000	0.000	0.000
271	A	647	HOH	0	-0.012	-0.018	43.381	-0.001	-0.001	0.000	0.000	0.000
272	A	648	HOH	0	0.007	0.013	38.417	-0.001	-0.001	0.000	0.000	0.000
273	A	649	HOH	0	-0.018	-0.015	25.202	-0.002	-0.002	0.000	0.000	0.000
274	A	650	HOH	0	-0.029	-0.012	49.683	-0.001	-0.001	0.000	0.000	0.000
275	A	651	HOH	0	0.024	0.018	51.925	0.000	0.000	0.000	0.000	0.000
276	A	653	HOH	0	0.009	-0.009	28.651	0.001	0.001	0.000	0.000	0.000
277	A	654	HOH	0	-0.015	-0.018	16.371	0.011	0.011	0.000	0.000	0.000
278	A	655	HOH	0	0.018	-0.001	23.696	-0.007	-0.007	0.000	0.000	0.000
279	A	656	HOH	0	-0.024	-0.022	13.026	0.017	0.017	0.000	0.000	0.000
280	A	657	HOH	0	-0.030	-0.052	21.969	-0.004	-0.004	0.000	0.000	0.000
281	A	659	HOH	0	0.007	-0.006	34.130	0.001	0.001	0.000	0.000	0.000
282	A	660	HOH	0	0.032	0.021	38.232	-0.002	-0.002	0.000	0.000	0.000
283	A	661	HOH	0	-0.034	-0.018	31.994	0.001	0.001	0.000	0.000	0.000
284	A	662	HOH	0	-0.015	-0.018	16.603	0.000	0.000	0.000	0.000	0.000
285	A	663	HOH	0	-0.050	-0.032	47.705	0.000	0.000	0.000	0.000	0.000
286	A	664	HOH	0	-0.038	-0.042	28.898	0.000	0.000	0.000	0.000	0.000
287	A	666	HOH	0	0.021	0.011	21.253	-0.010	-0.010	0.000	0.000	0.000
288	A	669	HOH	0	-0.041	-0.028	25.858	-0.002	-0.002	0.000	0.000	0.000
289	A	670	HOH	0	-0.031	-0.044	29.993	-0.001	-0.001	0.000	0.000	0.000
290	A	671	HOH	0	0.047	0.028	59.285	0.000	0.000	0.000	0.000	0.000
291	A	672	HOH	0	0.035	0.021	62.739	0.000	0.000	0.000	0.000	0.000
292	A	673	HOH	0	-0.008	0.003	14.334	-0.020	-0.020	0.000	0.000	0.000
293	A	674	HOH	0	-0.036	-0.026	51.387	0.000	0.000	0.000	0.000	0.000
294	A	675	HOH	0	-0.038	-0.026	47.850	0.000	0.000	0.000	0.000	0.000
295	A	676	HOH	0	-0.009	-0.002	33.787	-0.001	-0.001	0.000	0.000	0.000
296	A	678	HOH	0	0.000	-0.006	41.554	-0.001	-0.001	0.000	0.000	0.000
297	A	679	HOH	0	0.032	0.020	53.492	0.000	0.000	0.000	0.000	0.000
298	A	681	HOH	0	-0.044	-0.060	22.413	0.004	0.004	0.000	0.000	0.000
299	A	682	HOH	0	-0.061	-0.040	29.211	0.001	0.001	0.000	0.000	0.000
300	A	683	HOH	0	-0.039	-0.037	58.107	0.000	0.000	0.000	0.000	0.000
301	A	684	HOH	0	-0.046	-0.038	51.539	0.000	0.000	0.000	0.000	0.000
302	A	687	HOH	0	0.015	0.019	28.930	-0.004	-0.004	0.000	0.000	0.000
303	A	688	HOH	0	0.056	0.061	20.756	-0.003	-0.003	0.000	0.000	0.000
304	A	689	HOH	0	-0.009	-0.004	32.346	0.002	0.002	0.000	0.000	0.000
305	A	690	HOH	0	-0.008	-0.004	21.146	-0.001	-0.001	0.000	0.000	0.000
306	A	691	HOH	0	0.012	0.004	32.908	0.002	0.002	0.000	0.000	0.000
307	A	692	HOH	0	-0.050	-0.037	16.160	0.012	0.012	0.000	0.000	0.000
308	A	694	HOH	0	0.033	0.031	29.607	-0.001	-0.001	0.000	0.000	0.000
309	A	696	HOH	0	-0.031	-0.022	43.716	0.000	0.000	0.000	0.000	0.000
310	A	697	HOH	0	-0.015	-0.020	59.653	0.000	0.000	0.000	0.000	0.000
311	A	698	HOH	0	-0.004	0.003	11.400	0.013	0.013	0.000	0.000	0.000
312	A	699	HOH	0	0.003	-0.004	11.549	-0.039	-0.039	0.000	0.000	0.000
313	A	700	HOH	0	-0.009	-0.014	58.349	0.000	0.000	0.000	0.000	0.000
314	A	701	HOH	0	-0.037	-0.021	12.474	0.014	0.014	0.000	0.000	0.000
315	A	702	HOH	0	0.002	-0.019	29.717	0.002	0.002	0.000	0.000	0.000
316	A	704	HOH	0	-0.043	-0.028	10.400	0.046	0.046	0.000	0.000	0.000
317	A	705	HOH	0	-0.027	-0.020	30.451	0.003	0.003	0.000	0.000	0.000
318	A	706	HOH	0	-0.053	-0.030	51.340	0.000	0.000	0.000	0.000	0.000
319	A	707	HOH	0	-0.033	-0.025	23.611	0.003	0.003	0.000	0.000	0.000
320	A	708	HOH	0	-0.014	-0.022	27.077	0.000	0.000	0.000	0.000	0.000
321	A	709	HOH	0	-0.026	-0.022	29.300	0.001	0.001	0.000	0.000	0.000
322	A	710	HOH	0	-0.034	-0.031	59.339	0.000	0.000	0.000	0.000	0.000
323	A	713	HOH	0	-0.025	-0.020	37.585	-0.001	-0.001	0.000	0.000	0.000
324	A	714	HOH	0	-0.022	-0.006	27.674	-0.003	-0.003	0.000	0.000	0.000
325	A	715	HOH	0	0.046	0.022	27.032	-0.001	-0.001	0.000	0.000	0.000
326	A	717	HOH	0	-0.004	-0.004	24.829	0.001	0.001	0.000	0.000	0.000
327	A	718	HOH	0	-0.045	-0.033	28.471	0.003	0.003	0.000	0.000	0.000
328	A	719	HOH	0	-0.080	-0.091	40.614	-0.001	-0.001	0.000	0.000	0.000
329	A	720	HOH	0	-0.001	-0.010	28.753	-0.002	-0.002	0.000	0.000	0.000
330	A	722	HOH	0	-0.022	-0.011	50.822	0.000	0.000	0.000	0.000	0.000
331	A	723	HOH	0	-0.001	-0.005	19.296	-0.006	-0.006	0.000	0.000	0.000
332	A	724	HOH	0	-0.013	-0.007	45.231	-0.001	-0.001	0.000	0.000	0.000
333	A	725	HOH	0	-0.026	-0.021	29.712	-0.002	-0.002	0.000	0.000	0.000
334	A	726	HOH	0	-0.006	-0.011	42.100	-0.001	-0.001	0.000	0.000	0.000
335	A	727	HOH	0	0.004	0.001	27.620	0.001	0.001	0.000	0.000	0.000
336	A	728	HOH	0	-0.078	-0.051	27.989	0.003	0.003	0.000	0.000	0.000
337	A	729	HOH	0	-0.088	-0.073	27.589	0.003	0.003	0.000	0.000	0.000
338	A	730	HOH	0	-0.053	-0.040	46.224	0.000	0.000	0.000	0.000	0.000
339	A	734	HOH	0	-0.029	-0.021	43.025	-0.001	-0.001	0.000	0.000	0.000
340	A	735	HOH	0	-0.021	-0.013	46.414	-0.001	-0.001	0.000	0.000	0.000
341	A	737	HOH	0	-0.003	-0.001	30.903	-0.003	-0.003	0.000	0.000	0.000
342	A	738	HOH	0	-0.044	-0.024	27.747	0.002	0.002	0.000	0.000	0.000
343	A	739	HOH	0	-0.031	-0.017	37.537	0.002	0.002	0.000	0.000	0.000
344	A	741	HOH	0	-0.013	-0.012	32.741	-0.001	-0.001	0.000	0.000	0.000
345	A	742	HOH	0	0.030	0.016	31.328	0.003	0.003	0.000	0.000	0.000
346	A	743	HOH	0	0.025	0.021	41.293	0.000	0.000	0.000	0.000	0.000
347	A	747	HOH	0	-0.007	0.004	42.278	-0.001	-0.001	0.000	0.000	0.000
348	A	749	HOH	0	-0.033	-0.017	16.593	0.014	0.014	0.000	0.000	0.000
349	A	757	HOH	0	-0.029	-0.011	21.461	-0.002	-0.002	0.000	0.000	0.000
350	A	760	HOH	0	-0.025	-0.022	39.200	0.001	0.001	0.000	0.000	0.000
351	A	762	HOH	0	0.009	-0.008	28.057	0.001	0.001	0.000	0.000	0.000
352	A	763	HOH	0	-0.027	-0.028	59.293	0.000	0.000	0.000	0.000	0.000
353	A	778	HOH	0	0.006	0.012	23.068	0.001	0.001	0.000	0.000	0.000
354	A	780	HOH	0	-0.035	-0.037	34.394	0.002	0.002	0.000	0.000	0.000
355	A	781	HOH	0	-0.015	-0.020	54.264	0.000	0.000	0.000	0.000	0.000
356	A	783	HOH	0	-0.027	-0.021	47.915	-0.001	-0.001	0.000	0.000	0.000
357	A	784	HOH	0	-0.048	-0.053	29.041	-0.003	-0.003	0.000	0.000	0.000
358	A	785	HOH	0	-0.028	-0.029	59.319	0.000	0.000	0.000	0.000	0.000
359	A	786	HOH	0	-0.028	-0.025	29.820	0.003	0.003	0.000	0.000	0.000
360	A	787	HOH	0	-0.044	-0.033	54.412	0.000	0.000	0.000	0.000	0.000
361	A	790	HOH	0	-0.037	-0.027	32.838	0.002	0.002	0.000	0.000	0.000
362	A	791	HOH	0	-0.020	-0.027	36.399	-0.001	-0.001	0.000	0.000	0.000
363	A	793	HOH	0	-0.036	-0.021	29.798	-0.001	-0.001	0.000	0.000	0.000
364	A	794	HOH	0	-0.006	-0.005	40.317	0.001	0.001	0.000	0.000	0.000
365	A	795	HOH	0	-0.038	-0.025	32.212	0.000	0.000	0.000	0.000	0.000
366	A	797	HOH	0	0.018	0.047	39.946	-0.001	-0.001	0.000	0.000	0.000
367	A	798	HOH	0	-0.036	-0.037	23.787	-0.007	-0.007	0.000	0.000	0.000
368	A	799	HOH	0	-0.044	-0.045	31.323	0.001	0.001	0.000	0.000	0.000
369	A	800	HOH	0	-0.015	-0.010	30.409	0.000	0.000	0.000	0.000	0.000
370	A	801	HOH	0	-0.039	-0.022	54.245	0.000	0.000	0.000	0.000	0.000
371	A	803	HOH	0	0.014	0.013	16.277	-0.006	-0.006	0.000	0.000	0.000
372	A	804	HOH	0	0.014	0.015	28.169	-0.003	-0.003	0.000	0.000	0.000
373	A	805	HOH	0	-0.048	-0.039	26.855	0.002	0.002	0.000	0.000	0.000
374	A	808	HOH	0	-0.053	-0.037	55.346	0.001	0.001	0.000	0.000	0.000
375	A	809	HOH	0	0.055	0.040	9.673	-0.022	-0.022	0.000	0.000	0.000
376	A	810	HOH	0	0.020	0.031	26.196	-0.006	-0.006	0.000	0.000	0.000
377	A	812	HOH	0	-0.039	-0.019	23.480	-0.001	-0.001	0.000	0.000	0.000
378	A	815	HOH	0	-0.053	-0.041	39.181	0.000	0.000	0.000	0.000	0.000
379	A	816	HOH	0	-0.042	-0.023	3.832	-0.201	-0.109	0.001	-0.048	-0.046
380	A	820	HOH	0	-0.038	-0.029	13.644	0.005	0.005	0.000	0.000	0.000
381	A	821	HOH	0	0.019	0.000	28.842	0.000	0.000	0.000	0.000	0.000
382	A	822	HOH	0	0.003	0.001	61.841	0.000	0.000	0.000	0.000	0.000
383	A	823	HOH	0	-0.024	-0.030	20.017	0.003	0.003	0.000	0.000	0.000
384	A	824	HOH	0	-0.027	-0.015	58.555	0.000	0.000	0.000	0.000	0.000
385	A	825	HOH	0	0.008	0.015	32.048	0.001	0.001	0.000	0.000	0.000
386	A	828	HOH	0	-0.041	-0.024	41.850	-0.001	-0.001	0.000	0.000	0.000
387	A	837	HOH	0	0.040	0.022	50.716	0.000	0.000	0.000	0.000	0.000
388	A	838	HOH	0	-0.153	-0.119	20.714	-0.003	-0.003	0.000	0.000	0.000
389	A	839	HOH	0	0.000	0.021	28.935	0.002	0.002	0.000	0.000	0.000
390	A	842	HOH	0	-0.035	-0.020	20.041	0.000	0.000	0.000	0.000	0.000
391	A	845	HOH	0	0.026	0.018	29.648	-0.001	-0.001	0.000	0.000	0.000
392	A	846	HOH	0	-0.045	-0.022	50.184	-0.001	-0.001	0.000	0.000	0.000
393	A	847	HOH	0	-0.028	-0.011	60.615	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:342:ACE)