FMO DATABASE

FMODB ID: PGYQ1

Calculation Name: 4DK2-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DK2

Chain ID: A

ChEMBL ID:

UniProt ID: Q57ZH3

Base Structure: X-ray

Registration Date: 2018-07-26

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	404
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3925286.602392
FMO2-HF: Nuclear repulsion	3811697.141717
FMO2-HF: Total energy	-113589.460675
FMO2-MP2: Total energy	-113917.032329

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:7:ACE)

Summations of interaction energy for fragment #1(A:7: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.
1.864	2.795	-0.011	-0.361	-0.559	0

Interaction energy analysis for fragmet #1(A:7:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.025

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	9	LEU	0	0.011	0.034	3.859	0.846	1.679	-0.010	-0.348	-0.476
4	A	10	SER	0	0.018	-0.027	6.495	-0.002	-0.002	0.000	0.000	0.000
5	A	11	PRO	0	0.049	0.010	9.619	0.100	0.100	0.000	0.000	0.000
6	A	12	LEU	0	0.015	0.022	12.574	0.071	0.071	0.000	0.000	0.000
7	A	13	ILE	0	0.011	0.020	10.204	0.048	0.048	0.000	0.000	0.000
8	A	14	LEU	0	0.013	0.011	10.016	0.062	0.062	0.000	0.000	0.000
9	A	15	ARG	1	0.912	0.973	13.510	0.205	0.205	0.000	0.000	0.000
10	A	16	SER	0	0.013	0.023	16.416	0.039	0.039	0.000	0.000	0.000
11	A	17	LEU	0	0.019	0.024	13.000	0.024	0.024	0.000	0.000	0.000
12	A	18	ALA	0	0.026	0.018	17.189	0.018	0.018	0.000	0.000	0.000
13	A	19	GLU	-1	-0.824	-0.920	19.316	-0.106	-0.106	0.000	0.000	0.000
14	A	20	LEU	0	0.001	0.026	18.858	0.014	0.014	0.000	0.000	0.000
15	A	21	GLN	0	0.104	0.071	20.896	0.011	0.011	0.000	0.000	0.000
16	A	22	ASP	-1	-0.753	-0.872	22.741	-0.075	-0.075	0.000	0.000	0.000
17	A	23	GLY	0	-0.003	0.008	25.081	0.008	0.008	0.000	0.000	0.000
18	A	24	LEU	0	-0.038	-0.008	23.831	0.007	0.007	0.000	0.000	0.000
19	A	25	ASN	0	0.026	0.005	25.494	0.010	0.010	0.000	0.000	0.000
20	A	26	THR	0	-0.079	-0.047	28.612	0.004	0.004	0.000	0.000	0.000
21	A	27	VAL	0	-0.053	-0.017	30.599	0.003	0.003	0.000	0.000	0.000
22	A	28	VAL	0	-0.032	0.004	31.448	0.004	0.004	0.000	0.000	0.000
23	A	29	ASP	-1	-0.801	-0.894	32.874	-0.041	-0.041	0.000	0.000	0.000
24	A	30	LYS	1	0.999	1.007	33.082	0.031	0.031	0.000	0.000	0.000
25	A	31	ASN	0	-0.021	-0.001	33.921	-0.005	-0.005	0.000	0.000	0.000
26	A	32	TRP	0	0.030	0.018	25.522	-0.003	-0.003	0.000	0.000	0.000
27	A	33	ARG	1	0.857	0.919	26.872	0.087	0.087	0.000	0.000	0.000
28	A	34	GLN	0	-0.061	-0.031	30.960	0.000	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.018	-0.009	34.102	0.001	0.001	0.000	0.000	0.000
30	A	36	ARG	1	0.877	0.953	29.532	0.061	0.061	0.000	0.000	0.000
31	A	37	ARG	1	0.907	0.957	30.220	0.064	0.064	0.000	0.000	0.000
32	A	38	PRO	0	0.082	0.033	25.407	0.001	0.001	0.000	0.000	0.000
33	A	39	GLY	0	0.052	0.018	25.778	-0.004	-0.004	0.000	0.000	0.000
34	A	40	ASP	-1	-0.792	-0.875	27.892	-0.065	-0.065	0.000	0.000	0.000
35	A	41	TRP	0	0.001	-0.003	23.256	0.004	0.004	0.000	0.000	0.000
36	A	42	SER	0	-0.016	-0.024	23.026	-0.002	-0.002	0.000	0.000	0.000
37	A	43	LEU	0	0.008	0.008	24.108	0.001	0.001	0.000	0.000	0.000
38	A	44	ALA	0	0.008	0.008	25.017	0.004	0.004	0.000	0.000	0.000
39	A	45	ILE	0	0.027	0.005	19.113	0.003	0.003	0.000	0.000	0.000
40	A	46	THR	0	-0.013	0.001	22.111	0.002	0.002	0.000	0.000	0.000
41	A	47	MET	0	-0.039	-0.026	23.851	0.005	0.005	0.000	0.000	0.000
42	A	48	GLU	-1	-0.736	-0.865	21.992	-0.036	-0.036	0.000	0.000	0.000
43	A	49	ALA	0	-0.016	-0.010	20.230	0.007	0.007	0.000	0.000	0.000
44	A	50	ALA	0	-0.031	-0.016	21.683	0.008	0.008	0.000	0.000	0.000
45	A	51	GLU	-1	-0.921	-0.947	25.103	-0.015	-0.015	0.000	0.000	0.000
46	A	52	LEU	0	0.015	0.021	19.018	0.007	0.007	0.000	0.000	0.000
47	A	53	LEU	0	-0.054	-0.020	21.322	0.010	0.010	0.000	0.000	0.000
48	A	54	ASP	-1	-0.858	-0.903	23.724	-0.007	-0.007	0.000	0.000	0.000
49	A	55	SER	0	-0.004	0.002	24.171	0.008	0.008	0.000	0.000	0.000
50	A	56	TYR	0	-0.010	-0.022	19.199	0.005	0.005	0.000	0.000	0.000
51	A	57	PRO	0	-0.103	-0.038	25.489	-0.006	-0.006	0.000	0.000	0.000
52	A	58	TRP	0	0.030	0.003	26.293	0.001	0.001	0.000	0.000	0.000
53	A	59	LYS	1	0.895	0.970	27.957	0.008	0.008	0.000	0.000	0.000
54	A	60	TRP	0	0.072	0.029	29.994	0.003	0.003	0.000	0.000	0.000
55	A	61	TRP	0	-0.023	-0.007	32.565	0.002	0.002	0.000	0.000	0.000
56	A	62	LYS	1	0.898	0.951	34.776	0.002	0.002	0.000	0.000	0.000
57	A	63	ASN	0	0.003	0.008	35.134	0.001	0.001	0.000	0.000	0.000
58	A	64	VAL	0	-0.022	-0.025	32.702	0.001	0.001	0.000	0.000	0.000
59	A	65	LYS	1	0.929	0.951	28.715	-0.009	-0.009	0.000	0.000	0.000
60	A	66	ALA	0	-0.052	-0.002	29.881	0.002	0.002	0.000	0.000	0.000
61	A	67	GLN	0	-0.008	-0.019	22.495	-0.009	-0.009	0.000	0.000	0.000
62	A	68	PRO	0	0.023	0.014	22.466	0.000	0.000	0.000	0.000	0.000
63	A	69	ASP	-1	-0.893	-0.938	24.691	0.041	0.041	0.000	0.000	0.000
64	A	70	LEU	0	0.048	0.021	19.107	-0.004	-0.004	0.000	0.000	0.000
65	A	71	GLN	0	-0.012	-0.021	21.620	0.008	0.008	0.000	0.000	0.000
66	A	72	ASN	0	0.043	0.021	23.514	-0.004	-0.004	0.000	0.000	0.000
67	A	73	VAL	0	0.054	0.034	18.327	-0.006	-0.006	0.000	0.000	0.000
68	A	74	LYS	1	0.880	0.947	18.438	-0.091	-0.091	0.000	0.000	0.000
69	A	75	ILE	0	-0.006	0.008	19.746	-0.008	-0.008	0.000	0.000	0.000
70	A	76	GLU	-1	-0.703	-0.857	21.213	-0.017	-0.017	0.000	0.000	0.000
71	A	77	LEU	0	-0.079	-0.045	14.900	-0.017	-0.017	0.000	0.000	0.000
72	A	78	THR	0	-0.061	-0.048	17.453	-0.016	-0.016	0.000	0.000	0.000
73	A	79	ASP	-1	-0.817	-0.903	19.175	-0.044	-0.044	0.000	0.000	0.000
74	A	80	ILE	0	-0.035	-0.026	16.934	-0.015	-0.015	0.000	0.000	0.000
75	A	81	LEU	0	-0.003	0.015	14.432	-0.020	-0.020	0.000	0.000	0.000
76	A	82	HIS	0	-0.021	-0.009	17.526	-0.005	-0.005	0.000	0.000	0.000
77	A	83	PHE	0	0.021	0.014	20.957	-0.009	-0.009	0.000	0.000	0.000
78	A	84	SER	0	0.003	-0.020	16.037	0.004	0.004	0.000	0.000	0.000
79	A	85	LEU	0	-0.040	-0.011	15.762	-0.021	-0.021	0.000	0.000	0.000
80	A	86	SER	0	0.004	-0.012	19.058	0.005	0.005	0.000	0.000	0.000
81	A	87	GLY	0	0.024	0.010	21.797	0.002	0.002	0.000	0.000	0.000
82	A	88	ALA	0	-0.035	-0.004	18.150	-0.002	-0.002	0.000	0.000	0.000
83	A	89	MET	0	-0.049	-0.002	20.246	-0.003	-0.003	0.000	0.000	0.000
84	A	90	GLN	0	-0.083	-0.046	23.196	0.010	0.010	0.000	0.000	0.000
85	A	91	VAL	0	0.042	0.024	21.994	0.007	0.007	0.000	0.000	0.000
86	A	92	SER	0	-0.011	-0.012	22.637	-0.010	-0.010	0.000	0.000	0.000
87	A	93	NME	0	0.018	0.029	22.684	-0.013	-0.013	0.000	0.000	0.000
88	A	111	ACE	0	-0.003	-0.014	26.377	0.003	0.003	0.000	0.000	0.000
89	A	112	LYS	1	0.810	0.896	19.482	0.225	0.225	0.000	0.000	0.000
90	A	113	HIS	0	0.003	0.011	21.181	0.020	0.020	0.000	0.000	0.000
91	A	114	TRP	0	0.022	0.020	20.090	-0.026	-0.026	0.000	0.000	0.000
92	A	115	CYS	0	-0.020	0.002	17.328	0.006	0.006	0.000	0.000	0.000
93	A	116	TYR	0	-0.007	-0.034	19.241	-0.006	-0.006	0.000	0.000	0.000
94	A	117	PHE	0	0.010	-0.014	14.240	0.008	0.008	0.000	0.000	0.000
95	A	118	ASP	-1	-0.804	-0.872	18.158	-0.060	-0.060	0.000	0.000	0.000
96	A	119	GLN	0	-0.015	-0.008	14.092	0.019	0.019	0.000	0.000	0.000
97	A	120	PRO	0	-0.032	-0.011	15.954	0.003	0.003	0.000	0.000	0.000
98	A	121	ARG	1	0.866	0.932	18.982	0.002	0.002	0.000	0.000	0.000
99	A	122	ALA	0	0.048	0.040	22.674	0.009	0.009	0.000	0.000	0.000
100	A	123	LEU	0	-0.011	-0.012	23.995	0.001	0.001	0.000	0.000	0.000
101	A	124	PRO	0	-0.007	-0.012	26.709	-0.004	-0.004	0.000	0.000	0.000
102	A	125	ALA	0	0.028	0.024	29.112	0.003	0.003	0.000	0.000	0.000
103	A	126	ALA	0	0.022	-0.003	30.083	0.001	0.001	0.000	0.000	0.000
104	A	127	GLY	0	0.004	0.005	31.262	-0.001	-0.001	0.000	0.000	0.000
105	A	128	GLY	0	0.040	0.044	32.776	0.000	0.000	0.000	0.000	0.000
106	A	129	ALA	0	-0.014	0.002	30.246	-0.002	-0.002	0.000	0.000	0.000
107	A	130	GLU	-1	-0.842	-0.943	32.215	-0.001	-0.001	0.000	0.000	0.000
108	A	131	TYR	0	-0.051	-0.019	33.997	-0.001	-0.001	0.000	0.000	0.000
109	A	132	VAL	0	-0.010	0.007	31.736	-0.001	-0.001	0.000	0.000	0.000
110	A	133	ALA	0	-0.020	0.007	32.078	-0.003	-0.003	0.000	0.000	0.000
111	A	134	CYS	0	-0.056	-0.031	33.121	0.002	0.002	0.000	0.000	0.000
112	A	135	VAL	0	-0.025	-0.017	33.429	-0.002	-0.002	0.000	0.000	0.000
113	A	136	GLU	-1	-0.762	-0.845	30.380	-0.047	-0.047	0.000	0.000	0.000
114	A	137	THR	0	-0.057	-0.053	30.759	-0.001	-0.001	0.000	0.000	0.000
115	A	138	PRO	0	0.004	-0.016	30.372	-0.001	-0.001	0.000	0.000	0.000
116	A	139	GLY	0	0.025	0.010	26.647	-0.004	-0.004	0.000	0.000	0.000
117	A	140	SER	0	-0.022	-0.014	25.391	-0.006	-0.006	0.000	0.000	0.000
118	A	141	SER	0	-0.019	-0.020	24.192	0.000	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.111	-0.031	21.464	0.000	0.000	0.000	0.000	0.000
120	A	143	SER	0	0.031	0.005	16.489	0.014	0.014	0.000	0.000	0.000
121	A	144	ALA	0	0.008	0.003	19.279	0.000	0.000	0.000	0.000	0.000
122	A	145	PRO	0	-0.027	-0.016	18.732	-0.019	-0.019	0.000	0.000	0.000
123	A	146	VAL	0	0.033	0.043	13.904	-0.001	-0.001	0.000	0.000	0.000
124	A	147	SER	0	-0.011	-0.033	17.272	0.024	0.024	0.000	0.000	0.000
125	A	148	ALA	0	0.050	-0.006	15.819	-0.043	-0.043	0.000	0.000	0.000
126	A	149	ASP	-1	-0.928	-0.940	15.033	-0.335	-0.335	0.000	0.000	0.000
127	A	150	GLU	-1	-0.910	-0.951	13.565	-0.316	-0.316	0.000	0.000	0.000
128	A	151	CYS	0	-0.073	0.001	11.921	-0.052	-0.052	0.000	0.000	0.000
129	A	152	ASP	-1	-0.768	-0.869	6.380	-1.153	-1.153	0.000	0.000	0.000
130	A	153	LEU	0	0.003	-0.035	4.528	0.221	0.300	-0.001	-0.009	-0.069
131	A	154	ALA	0	-0.049	0.007	6.207	0.274	0.274	0.000	0.000	0.000
132	A	155	ASP	-1	-0.802	-0.853	7.740	-0.287	-0.287	0.000	0.000	0.000
133	A	156	PHE	0	-0.035	-0.012	10.386	0.085	0.085	0.000	0.000	0.000
134	A	157	MET	0	-0.015	0.019	9.098	0.049	0.049	0.000	0.000	0.000
135	A	158	PHE	0	0.004	-0.002	10.143	0.015	0.015	0.000	0.000	0.000
136	A	159	PHE	0	-0.009	0.016	7.701	-0.017	-0.017	0.000	0.000	0.000
137	A	160	PRO	0	0.003	0.005	12.280	0.012	0.012	0.000	0.000	0.000
138	A	161	LEU	0	-0.002	-0.020	13.679	-0.036	-0.036	0.000	0.000	0.000
139	A	162	SER	0	0.012	-0.006	16.326	-0.021	-0.021	0.000	0.000	0.000
140	A	163	ASP	-1	-0.794	-0.858	18.310	0.045	0.045	0.000	0.000	0.000
141	A	164	THR	0	0.052	0.011	19.333	-0.006	-0.006	0.000	0.000	0.000
142	A	165	ASN	0	-0.051	-0.034	21.009	-0.014	-0.014	0.000	0.000	0.000
143	A	166	ASN	0	0.088	0.054	15.678	-0.033	-0.033	0.000	0.000	0.000
144	A	167	ALA	0	0.018	0.035	16.561	-0.021	-0.021	0.000	0.000	0.000
145	A	168	LEU	0	-0.029	-0.029	18.165	-0.019	-0.019	0.000	0.000	0.000
146	A	169	ALA	0	0.004	0.018	17.270	-0.012	-0.012	0.000	0.000	0.000
147	A	170	SER	0	0.040	0.004	14.256	-0.022	-0.022	0.000	0.000	0.000
148	A	171	PHE	0	0.025	0.000	15.645	-0.034	-0.034	0.000	0.000	0.000
149	A	172	GLN	0	0.015	0.010	18.194	-0.013	-0.013	0.000	0.000	0.000
150	A	173	ASN	0	0.000	-0.008	14.988	-0.003	-0.003	0.000	0.000	0.000
151	A	174	ILE	0	0.019	0.018	13.916	-0.025	-0.025	0.000	0.000	0.000
152	A	175	ILE	0	0.018	0.018	16.983	-0.010	-0.010	0.000	0.000	0.000
153	A	176	ARG	1	0.819	0.919	18.864	0.106	0.106	0.000	0.000	0.000
154	A	177	LEU	0	0.034	0.017	13.806	-0.001	-0.001	0.000	0.000	0.000
155	A	178	ALA	0	0.002	0.004	18.252	-0.004	-0.004	0.000	0.000	0.000
156	A	179	SER	0	-0.019	-0.004	20.380	0.012	0.012	0.000	0.000	0.000
157	A	180	LEU	0	-0.080	-0.017	19.779	0.007	0.007	0.000	0.000	0.000
158	A	181	GLN	0	-0.035	-0.027	21.568	-0.013	-0.013	0.000	0.000	0.000
159	A	182	ARG	1	0.904	0.970	16.171	0.291	0.291	0.000	0.000	0.000
160	A	183	PHE	0	0.009	-0.005	16.116	-0.028	-0.028	0.000	0.000	0.000
161	A	184	GLN	0	0.038	0.024	13.216	-0.044	-0.044	0.000	0.000	0.000
162	A	185	LEU	0	0.032	0.024	10.421	-0.036	-0.036	0.000	0.000	0.000
163	A	186	VAL	0	0.013	0.009	11.539	-0.015	-0.015	0.000	0.000	0.000
164	A	187	THR	0	0.001	-0.011	12.081	0.038	0.038	0.000	0.000	0.000
165	A	188	SER	0	0.008	-0.010	7.632	0.033	0.033	0.000	0.000	0.000
166	A	189	ALA	0	0.039	0.025	8.415	0.035	0.035	0.000	0.000	0.000
167	A	190	VAL	0	0.014	-0.008	10.185	0.088	0.088	0.000	0.000	0.000
168	A	191	ILE	0	-0.020	-0.005	8.423	0.057	0.057	0.000	0.000	0.000
169	A	192	ALA	0	0.036	0.026	6.448	0.088	0.088	0.000	0.000	0.000
170	A	193	ALA	0	0.020	0.011	8.065	0.116	0.116	0.000	0.000	0.000
171	A	194	ALA	0	-0.027	-0.010	11.497	0.033	0.033	0.000	0.000	0.000
172	A	195	ASP	-1	-0.795	-0.886	8.224	0.612	0.612	0.000	0.000	0.000
173	A	196	ASP	-1	-0.739	-0.849	10.652	0.270	0.270	0.000	0.000	0.000
174	A	197	ILE	0	-0.070	-0.032	11.754	-0.008	-0.008	0.000	0.000	0.000
175	A	198	GLY	0	-0.018	-0.004	13.932	-0.023	-0.023	0.000	0.000	0.000
176	A	199	PHE	0	-0.102	-0.048	14.469	-0.016	-0.016	0.000	0.000	0.000
177	A	200	ASN	0	0.041	0.017	13.067	-0.011	-0.011	0.000	0.000	0.000
178	A	201	LEU	0	0.025	0.008	13.162	-0.024	-0.024	0.000	0.000	0.000
179	A	202	VAL	0	0.016	0.003	11.118	-0.027	-0.027	0.000	0.000	0.000
180	A	203	ALA	0	0.019	0.001	14.137	-0.012	-0.012	0.000	0.000	0.000
181	A	204	TYR	0	0.011	0.008	16.721	-0.013	-0.013	0.000	0.000	0.000
182	A	205	TYR	0	-0.014	-0.012	17.129	-0.008	-0.008	0.000	0.000	0.000
183	A	206	VAL	0	0.030	0.012	17.553	-0.005	-0.005	0.000	0.000	0.000
184	A	207	ALA	0	0.023	0.005	20.108	-0.002	-0.002	0.000	0.000	0.000
185	A	208	LYS	1	0.948	0.982	22.124	0.002	0.002	0.000	0.000	0.000
186	A	209	HIS	0	0.040	0.036	22.323	0.004	0.004	0.000	0.000	0.000
187	A	210	THR	0	0.017	0.005	24.120	-0.002	-0.002	0.000	0.000	0.000
188	A	211	LEU	0	-0.016	-0.003	26.433	0.000	0.000	0.000	0.000	0.000
189	A	212	ASN	0	-0.042	-0.019	27.274	0.003	0.003	0.000	0.000	0.000
190	A	213	GLY	0	0.056	0.038	28.896	-0.001	-0.001	0.000	0.000	0.000
191	A	214	ILE	0	0.033	0.016	30.107	0.000	0.000	0.000	0.000	0.000
192	A	215	ARG	1	0.953	0.981	31.441	0.008	0.008	0.000	0.000	0.000
193	A	216	GLN	0	-0.011	0.027	32.595	-0.001	-0.001	0.000	0.000	0.000
194	A	217	MET	0	-0.049	0.005	33.043	0.000	0.000	0.000	0.000	0.000
195	A	218	LYS	1	0.849	0.899	37.514	0.005	0.005	0.000	0.000	0.000
196	A	219	GLY	0	-0.010	-0.009	40.547	0.001	0.001	0.000	0.000	0.000
197	A	220	TYR	0	-0.030	-0.029	35.031	0.001	0.001	0.000	0.000	0.000
198	A	221	LYS	1	0.881	0.926	38.684	0.013	0.013	0.000	0.000	0.000
199	A	222	ASP	-1	-0.756	-0.831	40.759	-0.001	-0.001	0.000	0.000	0.000
200	A	223	GLY	0	0.033	0.045	42.078	0.001	0.001	0.000	0.000	0.000
201	A	224	THR	0	-0.033	-0.018	42.721	0.002	0.002	0.000	0.000	0.000
202	A	225	TYR	0	-0.084	-0.033	37.315	0.000	0.000	0.000	0.000	0.000
203	A	226	VAL	0	0.011	0.013	38.973	0.000	0.000	0.000	0.000	0.000
204	A	227	LYS	1	0.886	0.941	34.015	-0.016	-0.016	0.000	0.000	0.000
205	A	228	VAL	0	0.014	0.010	32.951	-0.001	-0.001	0.000	0.000	0.000
206	A	229	GLN	0	-0.011	0.001	34.437	0.002	0.002	0.000	0.000	0.000
207	A	230	LYS	1	0.873	0.920	36.485	-0.019	-0.019	0.000	0.000	0.000
208	A	231	GLY	0	0.014	-0.005	38.703	0.001	0.001	0.000	0.000	0.000
209	A	232	VAL	0	0.002	0.032	32.153	0.000	0.000	0.000	0.000	0.000
210	A	233	GLU	-1	-0.810	-0.901	32.087	0.013	0.013	0.000	0.000	0.000
211	A	234	ASP	-1	-0.788	-0.902	30.171	0.013	0.013	0.000	0.000	0.000
212	A	235	ASN	0	0.019	-0.018	26.145	0.002	0.002	0.000	0.000	0.000
213	A	236	GLU	-1	-0.903	-0.934	26.402	0.057	0.057	0.000	0.000	0.000
214	A	237	LEU	0	-0.011	-0.010	27.689	0.004	0.004	0.000	0.000	0.000
215	A	238	LEU	0	0.001	-0.007	24.146	0.003	0.003	0.000	0.000	0.000
216	A	239	HIS	0	0.002	0.016	21.851	0.013	0.013	0.000	0.000	0.000
217	A	240	GLY	0	0.039	0.016	23.241	0.010	0.010	0.000	0.000	0.000
218	A	241	CYS	0	-0.100	-0.046	24.347	0.003	0.003	0.000	0.000	0.000
219	A	242	ILE	0	0.011	-0.012	18.542	0.001	0.001	0.000	0.000	0.000
220	A	243	SER	0	0.001	0.033	19.121	0.018	0.018	0.000	0.000	0.000
221	A	244	PRO	0	-0.037	-0.003	19.749	0.015	0.015	0.000	0.000	0.000
222	A	245	PHE	0	-0.071	-0.004	15.981	0.011	0.011	0.000	0.000	0.000
223	A	246	SER	0	0.069	0.051	12.296	0.014	0.014	0.000	0.000	0.000
224	A	247	LEU	0	0.044	0.002	7.170	-0.071	-0.071	0.000	0.000	0.000
225	A	248	ASP	-1	-0.879	-0.915	7.135	0.954	0.954	0.000	0.000	0.000
226	A	249	ASP	-1	-0.810	-0.883	9.475	0.158	0.158	0.000	0.000	0.000
227	A	250	VAL	0	-0.061	-0.021	12.263	-0.053	-0.053	0.000	0.000	0.000
228	A	251	THR	0	-0.009	-0.016	8.535	-0.042	-0.042	0.000	0.000	0.000
229	A	252	ASN	0	0.041	0.021	9.497	-0.099	-0.099	0.000	0.000	0.000
230	A	253	GLU	-1	-0.853	-0.911	10.901	-0.322	-0.322	0.000	0.000	0.000
231	A	254	GLY	0	-0.018	0.000	12.636	-0.005	-0.005	0.000	0.000	0.000
232	A	255	ASN	0	-0.002	-0.008	15.160	-0.004	-0.004	0.000	0.000	0.000
233	A	256	TYR	0	0.038	0.038	13.661	-0.001	-0.001	0.000	0.000	0.000
234	A	257	LYS	1	0.924	0.959	15.690	0.092	0.092	0.000	0.000	0.000
235	A	258	THR	0	-0.034	-0.031	19.119	0.009	0.009	0.000	0.000	0.000
236	A	259	LYS	1	0.887	0.938	16.406	-0.092	-0.092	0.000	0.000	0.000
237	A	260	TRP	0	-0.019	-0.029	13.896	-0.008	-0.008	0.000	0.000	0.000
238	A	261	ASP	-1	-0.808	-0.925	19.528	-0.002	-0.002	0.000	0.000	0.000
239	A	262	ASP	-1	-0.784	-0.868	21.678	0.053	0.053	0.000	0.000	0.000
240	A	263	ILE	0	-0.024	-0.001	17.917	0.001	0.001	0.000	0.000	0.000
241	A	264	MET	0	-0.041	-0.016	22.411	-0.003	-0.003	0.000	0.000	0.000
242	A	265	HIS	0	0.045	0.041	24.980	-0.003	-0.003	0.000	0.000	0.000
243	A	266	ARG	1	0.868	0.930	23.477	-0.061	-0.061	0.000	0.000	0.000
244	A	267	VAL	0	0.027	0.020	24.867	0.001	0.001	0.000	0.000	0.000
245	A	268	TYR	0	-0.031	-0.051	27.636	-0.002	-0.002	0.000	0.000	0.000
246	A	269	ASP	-1	-0.780	-0.853	30.312	0.021	0.021	0.000	0.000	0.000
247	A	270	ALA	0	-0.025	0.001	29.833	0.000	0.000	0.000	0.000	0.000
248	A	271	PHE	0	-0.028	-0.024	28.797	0.000	0.000	0.000	0.000	0.000
249	A	272	GLY	0	0.052	0.058	33.390	-0.003	-0.003	0.000	0.000	0.000
250	A	273	THR	0	0.014	0.011	33.204	-0.003	-0.003	0.000	0.000	0.000
251	A	274	PRO	0	0.020	0.023	35.583	0.002	0.002	0.000	0.000	0.000
252	A	275	LYS	1	0.977	0.973	35.612	-0.007	-0.007	0.000	0.000	0.000
253	A	276	GLU	-1	-0.916	-0.967	35.740	-0.001	-0.001	0.000	0.000	0.000
254	A	277	GLU	-1	-0.915	-0.952	36.431	-0.010	-0.010	0.000	0.000	0.000
255	A	278	ARG	1	0.754	0.903	31.466	-0.011	-0.011	0.000	0.000	0.000
256	A	279	LEU	0	0.003	0.015	29.341	-0.002	-0.002	0.000	0.000	0.000
257	A	280	ASN	0	0.036	0.012	26.929	-0.002	-0.002	0.000	0.000	0.000
258	A	281	ILE	0	0.048	0.010	20.922	-0.006	-0.006	0.000	0.000	0.000
259	A	282	GLY	0	-0.038	-0.026	24.544	-0.009	-0.009	0.000	0.000	0.000
260	A	283	HIS	0	-0.069	-0.023	26.158	-0.003	-0.003	0.000	0.000	0.000
261	A	284	TRP	0	0.002	0.008	24.166	-0.006	-0.006	0.000	0.000	0.000
262	A	285	LEU	0	-0.055	-0.016	19.971	-0.009	-0.009	0.000	0.000	0.000
263	A	286	LYS	1	0.873	0.932	23.415	0.083	0.083	0.000	0.000	0.000
264	A	287	NME	0	0.010	0.015	22.966	0.000	0.000	0.000	0.000	0.000
265	A	301	HOH	0	-0.016	-0.018	13.856	-0.010	-0.010	0.000	0.000	0.000
266	A	302	HOH	0	0.013	0.006	7.151	-0.082	-0.082	0.000	0.000	0.000
267	A	303	HOH	0	-0.048	-0.027	25.283	0.002	0.002	0.000	0.000	0.000
268	A	304	HOH	0	-0.023	-0.024	27.631	0.000	0.000	0.000	0.000	0.000
269	A	305	HOH	0	-0.045	-0.040	9.870	0.031	0.031	0.000	0.000	0.000
270	A	306	HOH	0	0.020	0.011	8.828	0.008	0.008	0.000	0.000	0.000
271	A	307	HOH	0	-0.036	-0.026	21.729	0.007	0.007	0.000	0.000	0.000
272	A	308	HOH	0	-0.006	-0.009	10.686	-0.011	-0.011	0.000	0.000	0.000
273	A	310	HOH	0	-0.021	-0.018	29.354	0.000	0.000	0.000	0.000	0.000
274	A	311	HOH	0	-0.019	-0.014	19.460	-0.005	-0.005	0.000	0.000	0.000
275	A	312	HOH	0	0.008	0.007	23.597	0.002	0.002	0.000	0.000	0.000
276	A	313	HOH	0	0.002	-0.002	16.184	-0.010	-0.010	0.000	0.000	0.000
277	A	314	HOH	0	0.031	0.022	17.473	-0.004	-0.004	0.000	0.000	0.000
278	A	315	HOH	0	-0.026	-0.015	37.208	0.000	0.000	0.000	0.000	0.000
279	A	316	HOH	0	-0.062	-0.042	28.952	0.001	0.001	0.000	0.000	0.000
280	A	318	HOH	0	0.010	-0.004	22.236	-0.001	-0.001	0.000	0.000	0.000
281	A	319	HOH	0	-0.027	-0.027	15.291	-0.011	-0.011	0.000	0.000	0.000
282	A	321	HOH	0	-0.030	-0.023	27.069	0.002	0.002	0.000	0.000	0.000
283	A	322	HOH	0	-0.008	-0.006	6.386	-0.089	-0.089	0.000	0.000	0.000
284	A	323	HOH	0	-0.011	-0.005	38.847	0.000	0.000	0.000	0.000	0.000
285	A	324	HOH	0	0.006	0.000	15.884	-0.004	-0.004	0.000	0.000	0.000
286	A	325	HOH	0	-0.042	-0.023	19.679	0.002	0.002	0.000	0.000	0.000
287	A	326	HOH	0	-0.019	-0.016	5.625	-0.131	-0.131	0.000	0.000	0.000
288	A	327	HOH	0	-0.018	-0.006	33.873	-0.001	-0.001	0.000	0.000	0.000
289	A	328	HOH	0	-0.020	-0.026	16.636	-0.004	-0.004	0.000	0.000	0.000
290	A	329	HOH	0	-0.035	-0.018	23.254	0.002	0.002	0.000	0.000	0.000
291	A	330	HOH	0	0.032	0.022	30.894	-0.001	-0.001	0.000	0.000	0.000
292	A	331	HOH	0	-0.028	-0.029	29.565	0.001	0.001	0.000	0.000	0.000
293	A	332	HOH	0	-0.011	-0.008	18.177	-0.008	-0.008	0.000	0.000	0.000
294	A	333	HOH	0	-0.044	-0.018	13.078	0.004	0.004	0.000	0.000	0.000
295	A	334	HOH	0	0.009	0.007	15.793	0.012	0.012	0.000	0.000	0.000
296	A	336	HOH	0	-0.010	-0.009	8.882	-0.044	-0.044	0.000	0.000	0.000
297	A	338	HOH	0	0.037	0.042	17.588	-0.009	-0.009	0.000	0.000	0.000
298	A	339	HOH	0	-0.036	-0.034	14.819	0.023	0.023	0.000	0.000	0.000
299	A	340	HOH	0	-0.008	-0.014	19.438	0.001	0.001	0.000	0.000	0.000
300	A	341	HOH	0	-0.041	-0.028	29.674	0.001	0.001	0.000	0.000	0.000
301	A	342	HOH	0	-0.028	-0.012	32.842	0.001	0.001	0.000	0.000	0.000
302	A	343	HOH	0	-0.051	-0.025	25.571	0.001	0.001	0.000	0.000	0.000
303	A	344	HOH	0	-0.069	-0.050	23.949	0.003	0.003	0.000	0.000	0.000
304	A	345	HOH	0	-0.064	-0.047	27.322	-0.002	-0.002	0.000	0.000	0.000
305	A	347	HOH	0	-0.045	-0.019	26.249	0.002	0.002	0.000	0.000	0.000
306	A	348	HOH	0	0.001	-0.010	21.354	0.002	0.002	0.000	0.000	0.000
307	A	349	HOH	0	0.018	0.011	21.207	-0.005	-0.005	0.000	0.000	0.000
308	A	350	HOH	0	-0.002	-0.001	17.853	0.001	0.001	0.000	0.000	0.000
309	A	351	HOH	0	0.015	0.008	21.253	0.003	0.003	0.000	0.000	0.000
310	A	352	HOH	0	-0.008	-0.007	16.565	0.009	0.009	0.000	0.000	0.000
311	A	353	HOH	0	0.006	-0.004	20.636	0.003	0.003	0.000	0.000	0.000
312	A	354	HOH	0	-0.020	-0.021	21.558	-0.001	-0.001	0.000	0.000	0.000
313	A	355	HOH	0	-0.010	-0.002	23.658	0.003	0.003	0.000	0.000	0.000
314	A	356	HOH	0	-0.049	-0.036	12.104	0.007	0.007	0.000	0.000	0.000
315	A	357	HOH	0	-0.058	-0.045	4.154	-0.033	-0.014	0.000	-0.004	-0.014
316	A	358	HOH	0	0.014	0.011	22.438	-0.001	-0.001	0.000	0.000	0.000
317	A	359	HOH	0	-0.009	-0.005	17.407	0.000	0.000	0.000	0.000	0.000
318	A	360	HOH	0	-0.029	-0.017	21.950	-0.001	-0.001	0.000	0.000	0.000
319	A	362	HOH	0	0.006	0.004	7.621	0.073	0.073	0.000	0.000	0.000
320	A	363	HOH	0	-0.029	-0.023	21.635	-0.002	-0.002	0.000	0.000	0.000
321	A	364	HOH	0	-0.029	-0.032	24.853	0.000	0.000	0.000	0.000	0.000
322	A	365	HOH	0	0.037	0.022	39.367	0.001	0.001	0.000	0.000	0.000
323	A	366	HOH	0	0.025	0.000	40.020	0.000	0.000	0.000	0.000	0.000
324	A	367	HOH	0	-0.051	-0.035	39.329	0.000	0.000	0.000	0.000	0.000
325	A	368	HOH	0	0.012	0.020	34.339	0.000	0.000	0.000	0.000	0.000
326	A	370	HOH	0	-0.051	-0.041	35.956	0.000	0.000	0.000	0.000	0.000
327	A	371	HOH	0	-0.033	-0.026	42.195	0.000	0.000	0.000	0.000	0.000
328	A	372	HOH	0	-0.028	-0.016	44.228	0.000	0.000	0.000	0.000	0.000
329	A	374	HOH	0	-0.045	-0.028	30.858	-0.001	-0.001	0.000	0.000	0.000
330	A	375	HOH	0	-0.021	-0.024	11.746	-0.025	-0.025	0.000	0.000	0.000
331	A	376	HOH	0	0.029	0.019	8.490	0.004	0.004	0.000	0.000	0.000
332	A	377	HOH	0	-0.038	-0.043	21.120	0.002	0.002	0.000	0.000	0.000
333	A	379	HOH	0	0.016	0.019	24.586	0.000	0.000	0.000	0.000	0.000
334	A	382	HOH	0	0.027	0.024	17.445	-0.011	-0.011	0.000	0.000	0.000
335	A	383	HOH	0	0.019	-0.001	30.713	0.001	0.001	0.000	0.000	0.000
336	A	384	HOH	0	-0.040	-0.026	23.391	0.001	0.001	0.000	0.000	0.000
337	A	385	HOH	0	-0.032	-0.020	28.144	0.001	0.001	0.000	0.000	0.000
338	A	386	HOH	0	-0.016	-0.020	21.105	0.002	0.002	0.000	0.000	0.000
339	A	387	HOH	0	-0.017	-0.007	27.957	-0.002	-0.002	0.000	0.000	0.000
340	A	388	HOH	0	-0.055	-0.034	34.837	-0.001	-0.001	0.000	0.000	0.000
341	A	389	HOH	0	-0.015	-0.015	7.017	0.082	0.082	0.000	0.000	0.000
342	A	390	HOH	0	-0.048	-0.036	19.645	-0.007	-0.007	0.000	0.000	0.000
343	A	391	HOH	0	0.012	0.013	36.658	-0.001	-0.001	0.000	0.000	0.000
344	A	392	HOH	0	-0.025	-0.025	24.489	0.002	0.002	0.000	0.000	0.000
345	A	393	HOH	0	0.035	0.030	9.966	0.014	0.014	0.000	0.000	0.000
346	A	394	HOH	0	-0.030	-0.023	10.418	-0.040	-0.040	0.000	0.000	0.000
347	A	395	HOH	0	-0.039	-0.035	34.891	-0.001	-0.001	0.000	0.000	0.000
348	A	396	HOH	0	-0.041	-0.030	27.244	0.001	0.001	0.000	0.000	0.000
349	A	397	HOH	0	-0.003	-0.008	11.563	0.023	0.023	0.000	0.000	0.000
350	A	398	HOH	0	-0.020	-0.020	22.455	-0.002	-0.002	0.000	0.000	0.000
351	A	399	HOH	0	-0.023	-0.015	25.475	-0.002	-0.002	0.000	0.000	0.000
352	A	400	HOH	0	-0.031	-0.024	37.101	0.000	0.000	0.000	0.000	0.000
353	A	401	HOH	0	0.004	-0.011	16.887	0.008	0.008	0.000	0.000	0.000
354	A	402	HOH	0	-0.030	-0.020	13.109	0.019	0.019	0.000	0.000	0.000
355	A	404	HOH	0	-0.037	-0.021	32.201	0.000	0.000	0.000	0.000	0.000
356	A	405	HOH	0	-0.058	-0.052	31.268	0.000	0.000	0.000	0.000	0.000
357	A	406	HOH	0	-0.003	-0.007	21.753	-0.009	-0.009	0.000	0.000	0.000
358	A	407	HOH	0	0.003	0.006	27.293	0.000	0.000	0.000	0.000	0.000
359	A	408	HOH	0	0.001	0.006	21.449	0.005	0.005	0.000	0.000	0.000
360	A	409	HOH	0	-0.068	-0.048	5.882	0.049	0.049	0.000	0.000	0.000
361	A	411	HOH	0	-0.033	-0.047	21.445	0.005	0.005	0.000	0.000	0.000
362	A	412	HOH	0	0.012	0.010	19.700	0.006	0.006	0.000	0.000	0.000
363	A	413	HOH	0	-0.038	-0.031	32.362	0.000	0.000	0.000	0.000	0.000
364	A	414	HOH	0	-0.026	-0.015	19.979	0.008	0.008	0.000	0.000	0.000
365	A	415	HOH	0	-0.030	-0.021	12.337	-0.015	-0.015	0.000	0.000	0.000
366	A	416	HOH	0	-0.021	-0.027	12.049	0.004	0.004	0.000	0.000	0.000
367	A	417	HOH	0	-0.038	-0.042	34.749	-0.001	-0.001	0.000	0.000	0.000
368	A	418	HOH	0	-0.006	-0.023	8.721	-0.084	-0.084	0.000	0.000	0.000
369	A	420	HOH	0	0.017	0.000	37.720	0.001	0.001	0.000	0.000	0.000
370	A	421	HOH	0	-0.005	0.000	16.454	0.009	0.009	0.000	0.000	0.000
371	A	422	HOH	0	-0.023	-0.026	29.142	-0.001	-0.001	0.000	0.000	0.000
372	A	423	HOH	0	-0.001	-0.014	29.698	-0.001	-0.001	0.000	0.000	0.000
373	A	424	HOH	0	-0.045	-0.036	24.926	0.002	0.002	0.000	0.000	0.000
374	A	425	HOH	0	-0.031	-0.020	27.262	0.001	0.001	0.000	0.000	0.000
375	A	426	HOH	0	-0.056	-0.038	33.390	-0.001	-0.001	0.000	0.000	0.000
376	A	427	HOH	0	-0.047	-0.040	33.168	-0.001	-0.001	0.000	0.000	0.000
377	A	428	HOH	0	-0.056	-0.044	30.227	-0.001	-0.001	0.000	0.000	0.000
378	A	429	HOH	0	0.051	0.053	42.330	0.000	0.000	0.000	0.000	0.000
379	A	430	HOH	0	-0.033	-0.027	31.767	0.001	0.001	0.000	0.000	0.000
380	A	431	HOH	0	0.038	0.025	32.689	-0.001	-0.001	0.000	0.000	0.000
381	A	432	HOH	0	-0.063	-0.046	46.521	0.000	0.000	0.000	0.000	0.000
382	A	433	HOH	0	-0.046	-0.039	25.503	0.000	0.000	0.000	0.000	0.000
383	A	434	HOH	0	-0.019	-0.037	45.995	0.000	0.000	0.000	0.000	0.000
384	A	435	HOH	0	-0.046	-0.062	14.047	0.018	0.018	0.000	0.000	0.000
385	A	436	HOH	0	0.013	0.015	25.489	-0.001	-0.001	0.000	0.000	0.000
386	A	437	HOH	0	0.040	0.024	5.182	0.220	0.220	0.000	0.000	0.000
387	A	438	HOH	0	0.033	0.020	31.118	0.000	0.000	0.000	0.000	0.000
388	A	439	HOH	0	-0.019	-0.012	33.601	0.000	0.000	0.000	0.000	0.000
389	A	440	HOH	0	0.046	0.036	30.225	0.002	0.002	0.000	0.000	0.000
390	A	441	HOH	0	-0.035	-0.031	15.706	-0.015	-0.015	0.000	0.000	0.000
391	A	442	HOH	0	0.015	0.030	32.048	0.000	0.000	0.000	0.000	0.000
392	A	443	HOH	0	0.036	0.036	25.123	-0.001	-0.001	0.000	0.000	0.000
393	A	444	HOH	0	-0.023	-0.019	14.920	-0.013	-0.013	0.000	0.000	0.000
394	A	445	HOH	0	-0.054	-0.047	34.154	-0.001	-0.001	0.000	0.000	0.000
395	A	447	HOH	0	-0.012	-0.011	26.950	0.004	0.004	0.000	0.000	0.000
396	A	448	HOH	0	-0.027	-0.013	25.117	0.001	0.001	0.000	0.000	0.000
397	A	449	HOH	0	0.021	0.020	26.716	0.000	0.000	0.000	0.000	0.000
398	A	450	HOH	0	-0.074	-0.056	23.281	0.003	0.003	0.000	0.000	0.000
399	A	451	HOH	0	-0.041	-0.031	19.806	-0.012	-0.012	0.000	0.000	0.000
400	A	452	HOH	0	-0.009	-0.015	34.574	0.000	0.000	0.000	0.000	0.000
401	A	453	HOH	0	-0.040	-0.031	37.000	0.001	0.001	0.000	0.000	0.000
402	A	455	HOH	0	-0.022	-0.023	8.762	0.092	0.092	0.000	0.000	0.000
403	A	457	HOH	0	-0.029	-0.014	26.119	0.001	0.001	0.000	0.000	0.000
404	A	465	HOH	0	-0.055	-0.049	30.798	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE)