FMO DATABASE

FMODB ID: P7YJK

Calculation Name: 3F44-A-Xray42

Preferred Name:

Target Type:

Ligand Name: acetate ion

ligand 3-letter code: ACT

PDB ID: 3F44

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FLP2

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	368
LigandCharge	ACT=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3141939.53818
FMO2-HF: Nuclear repulsion	3045276.715025
FMO2-HF: Total energy	-96662.823155
FMO2-MP2: Total energy	-96938.611484

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
-0.298	0.285	2.206	-1.501	-1.288	-0.003

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.028

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	4	THR	0	0.029	0.022	3.850	0.742	1.538	-0.009	-0.329	-0.458	0.000
4	A	5	PRO	0	0.031	0.023	6.910	0.118	0.118	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.038	0.011	7.740	-0.078	-0.078	0.000	0.000	0.000	0.000
6	A	7	PHE	0	0.027	0.000	10.733	0.083	0.083	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.787	0.896	14.012	0.004	0.004	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.007	0.004	17.167	0.023	0.023	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.866	0.949	18.179	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.851	0.934	23.283	0.022	0.022	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.014	-0.021	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.028	-0.008	28.932	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.001	-0.006	30.128	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.006	0.019	34.372	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.797	-0.924	37.109	0.013	0.013	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.048	-0.014	38.419	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.789	-0.878	36.053	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.904	0.963	32.910	-0.017	-0.017	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.036	0.016	33.437	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.780	-0.859	33.439	0.037	0.037	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.012	-0.032	26.465	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.013	-0.004	29.321	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.908	0.968	29.293	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	25	TYR	0	0.001	-0.013	27.612	0.006	0.006	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.025	0.025	25.187	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.883	-0.956	24.499	0.082	0.082	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.802	0.892	25.218	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.019	0.007	20.565	0.028	0.028	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.048	0.000	20.619	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.055	-0.019	20.757	0.018	0.018	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.740	-0.868	21.794	0.142	0.142	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.012	-0.006	16.747	0.021	0.021	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.061	0.014	15.752	0.046	0.046	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.029	0.009	16.561	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.007	0.002	15.976	0.048	0.048	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.716	-0.801	13.266	0.302	0.302	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.898	-0.948	9.440	0.966	0.966	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.021	-0.011	8.233	0.099	0.099	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.017	-0.010	9.015	-0.049	-0.049	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.020	0.000	8.164	0.005	0.005	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.013	-0.002	12.413	-0.032	-0.032	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.014	0.016	15.763	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.031	0.007	18.534	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.032	-0.019	21.925	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.062	0.038	24.990	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.047	-0.013	28.054	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.728	-0.833	31.205	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.862	-0.924	33.036	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.054	-0.021	35.895	0.000	0.000	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.109	-0.038	35.603	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.075	0.051	35.173	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.864	-0.934	35.046	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.825	-0.884	31.513	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.028	-0.007	28.529	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	TYR	0	-0.048	-0.065	25.154	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	GLH	0	-0.005	-0.049	20.201	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.024	-0.020	18.156	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.750	-0.797	15.674	0.100	0.100	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.019	0.012	11.029	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.019	0.003	9.485	0.065	0.065	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.943	0.974	3.451	-1.959	-1.821	0.009	-0.062	-0.084	0.000
62	A	63	ASN	0	-0.026	-0.002	2.184	-1.082	-1.517	2.206	-1.070	-0.701	-0.003
63	A	64	LYS	1	1.015	0.998	6.026	0.543	0.543	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.032	0.032	6.549	0.059	0.059	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.016	0.003	6.786	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.740	-0.841	8.438	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.750	-0.818	10.857	0.026	0.026	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.024	-0.014	9.338	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	70	HIS	1	0.793	0.893	12.754	-0.209	-0.209	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.057	-0.027	14.746	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.006	0.007	16.131	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.026	0.034	17.841	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.015	-0.005	19.366	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	75	HIS	0	-0.017	0.011	18.214	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.005	0.014	19.123	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.829	-0.911	21.225	0.078	0.078	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.785	-0.865	23.657	0.069	0.069	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.035	-0.014	22.832	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	80	VAL	0	0.011	0.003	21.947	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.903	-0.939	25.113	0.045	0.045	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.030	-0.019	28.351	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	83	VAL	0	-0.007	-0.003	26.203	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.037	-0.040	26.860	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.800	0.920	30.040	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	86	ILE	0	-0.015	-0.002	32.018	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.002	0.029	30.790	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	88	THR	0	-0.018	-0.006	32.808	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.840	0.907	32.540	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	GLN	0	0.076	0.052	26.694	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.939	0.983	26.120	0.033	0.033	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.029	0.022	20.198	0.007	0.007	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.012	0.007	20.839	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.721	-0.826	16.871	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.052	-0.029	16.406	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.038	0.025	13.012	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	97	PRO	0	-0.052	-0.036	10.534	0.045	0.045	0.000	0.000	0.000	0.000
97	A	98	GLU	-1	-0.867	-0.903	13.503	-0.279	-0.279	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.019	0.003	14.681	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.015	-0.005	11.599	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.036	-0.021	14.352	0.013	0.013	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.008	-0.009	16.120	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.899	0.973	18.317	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.041	-0.029	20.027	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	GLN	0	0.019	0.014	20.812	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	106	NME	0	-0.038	-0.012	23.729	0.001	0.001	0.000	0.000	0.000	0.000
106	A	112	ACE	0	0.005	-0.013	29.458	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ASP	-1	-1.007	-1.010	30.106	0.036	0.036	0.000	0.000	0.000	0.000
108	A	114	ASN	0	0.011	0.001	33.375	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	115	PHE	0	-0.039	-0.003	25.626	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	116	VAL	0	0.062	0.066	30.360	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	117	MET	0	0.002	0.006	23.545	0.003	0.003	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.897	0.957	27.041	0.010	0.010	0.000	0.000	0.000	0.000
113	A	119	LEU	0	0.036	0.034	24.913	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	120	ILE	0	-0.058	-0.036	25.780	0.000	0.000	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.948	0.988	25.666	0.046	0.046	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.010	-0.021	26.555	0.006	0.006	0.000	0.000	0.000	0.000
117	A	123	GLU	-1	-0.788	-0.827	27.002	-0.074	-0.074	0.000	0.000	0.000	0.000
118	A	124	VAL	0	0.027	0.005	26.298	0.008	0.008	0.000	0.000	0.000	0.000
119	A	125	LYS	1	0.819	0.904	28.942	0.054	0.054	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.810	-0.910	27.768	-0.121	-0.121	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.023	-0.011	28.272	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	128	ASP	-1	-0.845	-0.939	29.322	-0.077	-0.077	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.050	0.046	23.975	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	GLU	-1	-0.879	-0.943	21.884	-0.184	-0.184	0.000	0.000	0.000	0.000
125	A	131	LYS	1	0.831	0.925	24.289	0.088	0.088	0.000	0.000	0.000	0.000
126	A	132	PHE	0	0.069	0.032	24.409	0.007	0.007	0.000	0.000	0.000	0.000
127	A	133	SER	0	0.032	0.028	19.743	0.010	0.010	0.000	0.000	0.000	0.000
128	A	134	HIS	0	0.028	0.047	21.960	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	135	ALA	0	-0.002	0.004	23.491	0.009	0.009	0.000	0.000	0.000	0.000
130	A	136	VAL	0	0.009	-0.006	21.932	0.010	0.010	0.000	0.000	0.000	0.000
131	A	137	LYS	1	0.988	1.012	17.888	0.144	0.144	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.732	0.871	21.476	0.068	0.068	0.000	0.000	0.000	0.000
133	A	139	GLU	-1	-0.759	-0.876	24.415	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	140	MET	0	-0.031	-0.005	19.183	0.007	0.007	0.000	0.000	0.000	0.000
135	A	141	THR	0	0.017	-0.008	19.299	0.013	0.013	0.000	0.000	0.000	0.000
136	A	142	THR	0	0.004	0.010	21.890	0.012	0.012	0.000	0.000	0.000	0.000
137	A	143	SER	0	-0.008	0.002	24.970	0.008	0.008	0.000	0.000	0.000	0.000
138	A	144	MET	0	-0.051	-0.010	20.185	0.006	0.006	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.046	-0.014	23.542	0.009	0.009	0.000	0.000	0.000	0.000
140	A	146	SER	0	-0.085	-0.055	24.844	0.004	0.004	0.000	0.000	0.000	0.000
141	A	147	GLU	-1	-0.687	-0.813	27.556	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	148	PRO	0	-0.022	-0.023	27.469	0.003	0.003	0.000	0.000	0.000	0.000
143	A	149	GLY	0	0.040	0.036	28.213	0.005	0.005	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.027	0.003	25.190	0.000	0.000	0.000	0.000	0.000	0.000
145	A	151	GLU	-1	-0.821	-0.915	24.069	0.058	0.058	0.000	0.000	0.000	0.000
146	A	152	ILE	0	-0.003	-0.014	19.087	0.011	0.011	0.000	0.000	0.000	0.000
147	A	153	MET	0	-0.022	0.004	19.920	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	154	MET	0	-0.016	0.016	16.694	0.005	0.005	0.000	0.000	0.000	0.000
149	A	155	SER	0	0.006	-0.019	17.573	0.003	0.003	0.000	0.000	0.000	0.000
150	A	156	GLY	0	0.043	0.016	16.742	-0.016	-0.016	0.000	0.000	0.000	0.000
151	A	157	THR	0	0.010	0.012	17.747	0.018	0.018	0.000	0.000	0.000	0.000
152	A	158	ASN	0	-0.015	-0.025	18.563	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.024	0.028	15.217	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.848	-0.902	19.286	-0.128	-0.128	0.000	0.000	0.000	0.000
155	A	161	ASN	0	-0.088	-0.076	22.634	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	PRO	0	0.089	0.047	21.246	0.009	0.009	0.000	0.000	0.000	0.000
157	A	163	ASN	0	-0.020	0.013	22.498	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.882	-0.912	24.503	-0.064	-0.064	0.000	0.000	0.000	0.000
159	A	165	TRP	0	0.021	0.004	20.167	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	166	TYR	0	-0.040	-0.033	21.297	0.018	0.018	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.001	-0.007	21.133	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	168	ILE	0	-0.012	-0.004	20.580	0.005	0.005	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.822	-0.890	21.966	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.002	-0.003	23.444	0.002	0.002	0.000	0.000	0.000	0.000
165	A	171	TYR	0	-0.048	-0.055	25.586	0.001	0.001	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.027	0.000	28.554	0.002	0.002	0.000	0.000	0.000	0.000
167	A	173	ASN	0	-0.007	-0.008	30.169	0.000	0.000	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.852	-0.947	33.328	0.010	0.010	0.000	0.000	0.000	0.000
169	A	175	GLU	-1	-0.849	-0.904	35.887	0.013	0.013	0.000	0.000	0.000	0.000
170	A	176	ALA	0	-0.010	-0.001	30.911	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	177	TYR	0	0.005	-0.001	31.613	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	178	ASP	-1	-0.929	-0.963	33.188	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	179	ILE	0	-0.031	-0.023	33.633	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	180	HIS	1	0.843	0.907	27.476	0.010	0.010	0.000	0.000	0.000	0.000
175	A	181	VAL	0	0.016	0.010	32.259	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	182	LYS	1	0.835	0.926	34.342	0.007	0.007	0.000	0.000	0.000	0.000
177	A	183	THR	0	-0.038	-0.010	31.558	0.000	0.000	0.000	0.000	0.000	0.000
178	A	184	PRO	0	-0.041	-0.038	34.083	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	HIS	0	0.034	0.024	28.657	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	186	TYR	0	0.084	0.081	30.307	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.853	0.922	31.915	0.021	0.021	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.901	-0.954	30.576	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	189	TYR	0	0.030	0.026	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	ILE	0	-0.008	-0.004	30.837	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	191	GLU	-1	-0.746	-0.826	33.576	-0.031	-0.031	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.753	-0.851	29.763	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.024	-0.032	28.634	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.909	-0.931	31.795	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	195	GLY	0	0.006	0.010	35.363	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	196	MET	0	-0.026	0.012	30.270	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.007	0.020	29.863	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	198	LYS	1	0.845	0.907	32.186	0.067	0.067	0.000	0.000	0.000	0.000
193	A	199	SER	0	-0.023	-0.040	32.567	0.004	0.004	0.000	0.000	0.000	0.000
194	A	200	ARG	1	0.982	0.990	30.156	0.027	0.027	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.913	-0.938	30.990	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	202	VAL	0	0.009	-0.002	30.343	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	203	LYS	1	0.882	0.959	29.745	0.022	0.022	0.000	0.000	0.000	0.000
198	A	204	THR	0	0.013	0.003	30.182	0.000	0.000	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.070	-0.043	26.600	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	VAL	0	0.058	0.040	30.712	0.002	0.002	0.000	0.000	0.000	0.000
201	A	207	ARG	1	0.899	0.959	26.513	-0.052	-0.052	0.000	0.000	0.000	0.000
202	A	208	ASP	-1	-0.761	-0.837	28.219	0.032	0.032	0.000	0.000	0.000	0.000
203	A	209	THR	0	-0.027	-0.007	24.713	0.007	0.007	0.000	0.000	0.000	0.000
204	A	210	LEU	0	-0.009	-0.015	20.903	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	211	ALA	0	0.044	0.032	20.212	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	THR	0	0.046	0.011	16.731	0.000	0.000	0.000	0.000	0.000	0.000
207	A	213	GLN	0	-0.071	-0.040	11.384	0.012	0.012	0.000	0.000	0.000	0.000
208	A	214	GLY	0	-0.055	-0.023	14.681	0.026	0.026	0.000	0.000	0.000	0.000
209	A	215	ALA	0	-0.035	-0.031	16.779	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	216	ILE	0	-0.017	0.001	11.478	0.031	0.031	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.020	-0.033	12.923	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	218	LEU	0	-0.063	-0.023	8.368	0.013	0.013	0.000	0.000	0.000	0.000
213	A	219	ASP	-2	-1.799	-1.892	11.841	-0.344	-0.344	0.000	0.000	0.000	0.000
214	A	220	ACT	-1	-0.850	-0.908	29.587	0.074	0.074	0.000	0.000	0.000	0.000
215	A	221	HOH	0	0.005	-0.008	13.375	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	222	HOH	0	-0.012	-0.012	28.868	0.001	0.001	0.000	0.000	0.000	0.000
217	A	223	HOH	0	0.016	0.001	19.405	0.008	0.008	0.000	0.000	0.000	0.000
218	A	224	HOH	0	-0.030	-0.033	24.885	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	225	HOH	0	-0.004	-0.010	23.336	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	HOH	0	0.007	0.001	30.982	0.002	0.002	0.000	0.000	0.000	0.000
221	A	227	HOH	0	0.001	-0.010	11.174	0.055	0.055	0.000	0.000	0.000	0.000
222	A	228	HOH	0	-0.004	-0.008	21.449	0.005	0.005	0.000	0.000	0.000	0.000
223	A	229	HOH	0	-0.045	-0.043	26.684	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	230	HOH	0	-0.027	-0.022	10.717	-0.028	-0.028	0.000	0.000	0.000	0.000
225	A	231	HOH	0	-0.016	-0.019	22.121	0.001	0.001	0.000	0.000	0.000	0.000
226	A	232	HOH	0	0.020	0.015	25.893	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	233	HOH	0	-0.036	-0.029	27.615	0.002	0.002	0.000	0.000	0.000	0.000
228	A	234	HOH	0	-0.058	-0.040	9.815	0.025	0.025	0.000	0.000	0.000	0.000
229	A	235	HOH	0	-0.036	-0.030	30.382	0.002	0.002	0.000	0.000	0.000	0.000
230	A	236	HOH	0	-0.065	-0.038	21.464	0.004	0.004	0.000	0.000	0.000	0.000
231	A	237	HOH	0	-0.030	-0.032	18.828	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	238	HOH	0	-0.036	-0.032	32.725	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	239	HOH	0	-0.061	-0.049	16.067	0.000	0.000	0.000	0.000	0.000	0.000
234	A	240	HOH	0	-0.020	-0.018	10.672	0.053	0.053	0.000	0.000	0.000	0.000
235	A	241	HOH	0	-0.028	-0.021	27.989	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	242	HOH	0	-0.018	-0.018	34.429	0.001	0.001	0.000	0.000	0.000	0.000
237	A	243	HOH	0	-0.053	-0.046	36.392	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	244	HOH	0	0.026	0.004	26.133	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	245	HOH	0	0.015	0.000	27.526	0.003	0.003	0.000	0.000	0.000	0.000
240	A	246	HOH	0	-0.041	-0.029	26.263	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	247	HOH	0	0.031	0.022	35.175	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	HOH	0	-0.058	-0.038	33.947	0.000	0.000	0.000	0.000	0.000	0.000
243	A	250	HOH	0	-0.015	-0.018	12.082	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	251	HOH	0	-0.008	-0.001	20.198	0.010	0.010	0.000	0.000	0.000	0.000
245	A	252	HOH	0	-0.013	-0.032	34.602	0.000	0.000	0.000	0.000	0.000	0.000
246	A	253	HOH	0	-0.032	-0.024	10.574	0.034	0.034	0.000	0.000	0.000	0.000
247	A	254	HOH	0	-0.035	-0.019	29.581	0.001	0.001	0.000	0.000	0.000	0.000
248	A	255	HOH	0	0.047	0.039	19.420	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	256	HOH	0	-0.019	-0.019	21.423	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	257	HOH	0	-0.039	-0.026	29.940	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	258	HOH	0	-0.022	-0.020	6.747	0.197	0.197	0.000	0.000	0.000	0.000
252	A	259	HOH	0	0.029	0.019	33.008	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	260	HOH	0	-0.023	-0.027	25.497	0.002	0.002	0.000	0.000	0.000	0.000
254	A	261	HOH	0	-0.039	-0.031	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	262	HOH	0	-0.080	-0.059	12.135	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	263	HOH	0	-0.037	-0.026	20.035	0.005	0.005	0.000	0.000	0.000	0.000
257	A	264	HOH	0	-0.047	-0.029	34.217	0.001	0.001	0.000	0.000	0.000	0.000
258	A	265	HOH	0	-0.068	-0.045	36.632	0.001	0.001	0.000	0.000	0.000	0.000
259	A	266	HOH	0	-0.024	-0.025	14.300	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	267	HOH	0	-0.025	-0.017	15.516	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	269	HOH	0	-0.073	-0.051	20.258	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	270	HOH	0	-0.017	-0.014	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	HOH	0	-0.021	-0.025	13.189	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	272	HOH	0	-0.031	-0.022	24.683	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	273	HOH	0	-0.005	-0.001	16.873	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	275	HOH	0	-0.031	-0.017	30.732	0.000	0.000	0.000	0.000	0.000	0.000
267	A	276	HOH	0	-0.044	-0.031	21.708	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	277	HOH	0	-0.025	-0.015	5.306	0.192	0.192	0.000	0.000	0.000	0.000
269	A	279	HOH	0	-0.055	-0.040	36.618	0.000	0.000	0.000	0.000	0.000	0.000
270	A	281	HOH	0	0.007	0.010	35.294	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	282	HOH	0	0.001	0.008	26.774	0.002	0.002	0.000	0.000	0.000	0.000
272	A	283	HOH	0	0.015	0.012	20.745	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	285	HOH	0	-0.025	-0.014	24.533	0.003	0.003	0.000	0.000	0.000	0.000
274	A	286	HOH	0	-0.055	-0.034	29.149	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	287	HOH	0	-0.117	-0.082	39.493	0.000	0.000	0.000	0.000	0.000	0.000
276	A	290	HOH	0	0.029	0.020	40.158	0.000	0.000	0.000	0.000	0.000	0.000
277	A	292	HOH	0	-0.053	-0.059	15.876	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	293	HOH	0	0.026	0.021	17.630	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	294	HOH	0	-0.052	-0.032	27.332	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	295	HOH	0	-0.035	-0.040	17.672	0.008	0.008	0.000	0.000	0.000	0.000
281	A	296	HOH	0	0.025	0.024	24.670	0.000	0.000	0.000	0.000	0.000	0.000
282	A	297	HOH	0	-0.037	-0.027	17.738	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	298	HOH	0	-0.016	-0.010	34.404	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	299	HOH	0	-0.030	-0.019	33.095	0.001	0.001	0.000	0.000	0.000	0.000
285	A	300	HOH	0	-0.037	-0.032	21.146	0.002	0.002	0.000	0.000	0.000	0.000
286	A	301	HOH	0	-0.078	-0.062	27.613	0.000	0.000	0.000	0.000	0.000	0.000
287	A	302	HOH	0	-0.059	-0.054	36.283	0.001	0.001	0.000	0.000	0.000	0.000
288	A	303	HOH	0	0.033	0.017	19.261	0.004	0.004	0.000	0.000	0.000	0.000
289	A	304	HOH	0	0.031	0.025	37.620	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	306	HOH	0	-0.031	-0.019	30.325	0.001	0.001	0.000	0.000	0.000	0.000
291	A	308	HOH	0	-0.010	-0.016	18.791	0.007	0.007	0.000	0.000	0.000	0.000
292	A	309	HOH	0	-0.027	-0.022	21.196	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	310	HOH	0	-0.035	-0.028	38.176	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	312	HOH	0	0.000	-0.001	28.551	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	313	HOH	0	-0.021	-0.018	28.101	0.003	0.003	0.000	0.000	0.000	0.000
296	A	314	HOH	0	0.003	0.004	33.863	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	315	HOH	0	-0.012	-0.012	19.151	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	316	HOH	0	-0.039	-0.034	22.407	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	317	HOH	0	0.018	0.011	37.576	0.001	0.001	0.000	0.000	0.000	0.000
300	A	318	HOH	0	-0.046	-0.050	20.831	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	319	HOH	0	-0.043	-0.029	20.376	0.002	0.002	0.000	0.000	0.000	0.000
302	A	320	HOH	0	0.019	0.014	39.730	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	321	HOH	0	-0.012	-0.017	31.928	0.000	0.000	0.000	0.000	0.000	0.000
304	A	322	HOH	0	-0.042	-0.037	31.500	0.001	0.001	0.000	0.000	0.000	0.000
305	A	326	HOH	0	0.026	0.011	28.591	0.002	0.002	0.000	0.000	0.000	0.000
306	A	328	HOH	0	-0.082	-0.059	27.397	0.001	0.001	0.000	0.000	0.000	0.000
307	A	329	HOH	0	0.001	-0.007	24.214	0.001	0.001	0.000	0.000	0.000	0.000
308	A	330	HOH	0	0.026	0.014	36.722	0.001	0.001	0.000	0.000	0.000	0.000
309	A	331	HOH	0	0.017	0.010	36.889	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	332	HOH	0	-0.034	-0.020	33.389	0.001	0.001	0.000	0.000	0.000	0.000
311	A	333	HOH	0	-0.015	-0.016	20.085	0.002	0.002	0.000	0.000	0.000	0.000
312	A	334	HOH	0	-0.018	-0.013	38.350	0.001	0.001	0.000	0.000	0.000	0.000
313	A	335	HOH	0	-0.027	-0.017	38.112	0.000	0.000	0.000	0.000	0.000	0.000
314	A	336	HOH	0	-0.051	-0.032	37.753	0.001	0.001	0.000	0.000	0.000	0.000
315	A	341	HOH	0	-0.059	-0.043	37.381	0.000	0.000	0.000	0.000	0.000	0.000
316	A	342	HOH	0	-0.049	-0.036	4.161	0.174	0.258	0.000	-0.040	-0.045	0.000
317	A	343	HOH	0	-0.044	-0.031	39.679	0.000	0.000	0.000	0.000	0.000	0.000
318	A	345	HOH	0	-0.015	-0.010	7.534	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	348	HOH	0	-0.031	-0.019	35.601	0.001	0.001	0.000	0.000	0.000	0.000
320	A	349	HOH	0	-0.072	-0.056	34.671	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	350	HOH	0	-0.012	-0.009	25.153	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	353	HOH	0	-0.019	-0.017	39.220	0.001	0.001	0.000	0.000	0.000	0.000
323	A	354	HOH	0	-0.020	-0.007	22.091	0.000	0.000	0.000	0.000	0.000	0.000
324	A	355	HOH	0	-0.046	-0.036	44.121	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	358	HOH	0	0.009	0.014	16.556	0.013	0.013	0.000	0.000	0.000	0.000
326	A	360	HOH	0	0.028	0.024	21.309	0.002	0.002	0.000	0.000	0.000	0.000
327	A	361	HOH	0	-0.048	-0.021	36.973	0.001	0.001	0.000	0.000	0.000	0.000
328	A	363	HOH	0	-0.066	-0.054	34.199	0.001	0.001	0.000	0.000	0.000	0.000
329	A	365	HOH	0	0.010	0.011	24.811	0.002	0.002	0.000	0.000	0.000	0.000
330	A	366	HOH	0	0.014	-0.006	26.060	0.003	0.003	0.000	0.000	0.000	0.000
331	A	367	HOH	0	0.029	0.024	37.285	0.001	0.001	0.000	0.000	0.000	0.000
332	A	368	HOH	0	-0.037	-0.020	26.366	0.000	0.000	0.000	0.000	0.000	0.000
333	A	370	HOH	0	-0.044	-0.032	30.259	0.001	0.001	0.000	0.000	0.000	0.000
334	A	371	HOH	0	-0.048	-0.030	16.829	-0.017	-0.017	0.000	0.000	0.000	0.000
335	A	373	HOH	0	-0.006	-0.009	31.298	0.000	0.000	0.000	0.000	0.000	0.000
336	A	376	HOH	0	-0.014	-0.011	32.040	0.000	0.000	0.000	0.000	0.000	0.000
337	A	377	HOH	0	-0.052	-0.034	31.444	0.000	0.000	0.000	0.000	0.000	0.000
338	A	380	HOH	0	-0.032	-0.030	40.564	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	381	HOH	0	0.001	-0.021	29.820	0.000	0.000	0.000	0.000	0.000	0.000
340	A	382	HOH	0	0.013	0.021	34.591	0.001	0.001	0.000	0.000	0.000	0.000
341	A	383	HOH	0	-0.033	-0.023	40.380	0.000	0.000	0.000	0.000	0.000	0.000
342	A	384	HOH	0	-0.003	-0.021	13.922	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	385	HOH	0	0.000	-0.009	23.349	0.002	0.002	0.000	0.000	0.000	0.000
344	A	388	HOH	0	-0.033	-0.018	18.350	0.001	0.001	0.000	0.000	0.000	0.000
345	A	389	HOH	0	-0.003	-0.004	31.252	0.001	0.001	0.000	0.000	0.000	0.000
346	A	390	HOH	0	-0.033	-0.027	14.522	0.012	0.012	0.000	0.000	0.000	0.000
347	A	391	HOH	0	0.022	0.011	19.461	-0.005	-0.005	0.000	0.000	0.000	0.000
348	A	396	HOH	0	-0.036	-0.025	26.582	0.001	0.001	0.000	0.000	0.000	0.000
349	A	397	HOH	0	-0.020	-0.016	22.865	0.002	0.002	0.000	0.000	0.000	0.000
350	A	398	HOH	0	0.023	0.013	32.930	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	399	HOH	0	-0.063	-0.031	31.774	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	400	HOH	0	-0.037	-0.030	19.144	-0.008	-0.008	0.000	0.000	0.000	0.000
353	A	401	HOH	0	-0.022	-0.016	33.800	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	402	HOH	0	-0.047	-0.023	10.291	0.007	0.007	0.000	0.000	0.000	0.000
355	A	403	HOH	0	-0.034	-0.021	21.707	0.000	0.000	0.000	0.000	0.000	0.000
356	A	406	HOH	0	-0.050	-0.033	33.891	0.001	0.001	0.000	0.000	0.000	0.000
357	A	407	HOH	0	0.008	0.012	42.447	0.000	0.000	0.000	0.000	0.000	0.000
358	A	411	HOH	0	-0.038	-0.029	31.787	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	412	HOH	0	0.009	0.013	34.721	0.000	0.000	0.000	0.000	0.000	0.000
360	A	413	HOH	0	-0.014	-0.004	33.020	0.001	0.001	0.000	0.000	0.000	0.000
361	A	414	HOH	0	-0.019	-0.005	27.717	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	415	HOH	0	-0.038	-0.031	37.070	0.000	0.000	0.000	0.000	0.000	0.000
363	A	416	HOH	0	-0.028	-0.027	32.458	0.002	0.002	0.000	0.000	0.000	0.000
364	A	417	HOH	0	-0.023	-0.019	23.777	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	418	HOH	0	-0.004	0.001	27.213	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	419	HOH	0	-0.025	-0.020	25.798	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	427	HOH	0	-0.061	-0.037	28.145	0.001	0.001	0.000	0.000	0.000	0.000
368	A	429	HOH	0	-0.051	-0.054	13.576	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)