FMO DATABASE

FMODB ID: PK2L3

Calculation Name: 4EX7-A-Xray34

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 4EX7

Chain ID: A

ChEMBL ID:

UniProt ID: B6SEG4

Base Structure: X-ray

Registration Date: 2018-09-07

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	364
LigandCharge	MG2=2,PO4=-2,BO3=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2790584.375856
FMO2-HF: Nuclear repulsion	2700849.725949
FMO2-HF: Total energy	-89734.649907
FMO2-MP2: Total energy	-89990.133298

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:8:ACE)

Summations of interaction energy for fragment #1(A:8: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.
3.873	4.087	4.486	-2.626	-2.071	-0.019

Interaction energy analysis for fragmet #1(A:8:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.002

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	10	ARG	1	0.920	0.966	3.847	1.096	2.137	-0.011	-0.502	-0.528	-0.001
4	A	11	GLY	0	0.045	0.031	5.755	-0.222	-0.222	0.000	0.000	0.000	0.000
5	A	12	VAL	0	-0.001	-0.006	8.236	0.137	0.137	0.000	0.000	0.000	0.000
6	A	13	ILE	0	-0.020	-0.011	10.710	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	14	LEU	0	-0.017	-0.011	13.285	0.037	0.037	0.000	0.000	0.000	0.000
8	A	15	ASP	-1	-0.509	-0.839	16.682	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	16	LEU	0	-0.028	-0.021	20.154	0.006	0.006	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.738	-0.807	22.483	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	18	GLY	0	0.109	-0.016	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	19	THR	0	-0.015	0.008	19.265	0.008	0.008	0.000	0.000	0.000	0.000
13	A	20	LEU	0	0.022	0.021	16.972	0.011	0.011	0.000	0.000	0.000	0.000
14	A	21	ALA	0	0.021	-0.002	21.026	0.008	0.008	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.753	-0.848	24.649	0.004	0.004	0.000	0.000	0.000	0.000
16	A	23	THR	0	-0.022	-0.049	27.625	0.002	0.002	0.000	0.000	0.000	0.000
17	A	24	PRO	0	0.040	0.024	28.527	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	25	ALA	0	0.030	0.023	31.664	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	26	ALA	0	0.055	0.019	33.203	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	27	ILE	0	0.015	0.018	30.146	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	28	ALA	0	0.001	0.012	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	29	THR	0	-0.016	0.000	37.475	0.001	0.001	0.000	0.000	0.000	0.000
23	A	30	ILE	0	0.017	0.011	35.953	0.000	0.000	0.000	0.000	0.000	0.000
24	A	31	THR	0	0.006	0.000	37.313	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	32	ALA	0	-0.036	-0.023	39.845	0.000	0.000	0.000	0.000	0.000	0.000
26	A	33	GLU	-1	-0.747	-0.846	41.775	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	34	VAL	0	0.031	0.025	40.447	0.000	0.000	0.000	0.000	0.000	0.000
28	A	35	LEU	0	-0.001	-0.004	43.397	0.000	0.000	0.000	0.000	0.000	0.000
29	A	36	ALA	0	-0.012	-0.001	45.768	0.000	0.000	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.040	-0.011	46.543	0.000	0.000	0.000	0.000	0.000	0.000
31	A	38	MET	0	-0.056	-0.022	46.222	0.000	0.000	0.000	0.000	0.000	0.000
32	A	39	GLY	0	-0.014	0.007	49.141	0.000	0.000	0.000	0.000	0.000	0.000
33	A	40	THR	0	-0.023	-0.019	48.153	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	ALA	0	-0.006	-0.016	47.642	0.000	0.000	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.017	0.039	44.039	0.000	0.000	0.000	0.000	0.000	0.000
36	A	43	SER	0	-0.007	-0.020	45.534	0.001	0.001	0.000	0.000	0.000	0.000
37	A	44	ARG	1	1.033	0.996	41.942	0.001	0.001	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.005	0.004	41.401	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.047	0.033	40.549	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.041	0.032	38.685	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	48	LEU	0	0.005	0.003	36.889	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	49	SER	0	-0.076	-0.030	35.651	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	50	THR	0	-0.027	-0.023	35.431	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	51	VAL	0	-0.019	0.005	31.440	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.085	0.040	29.448	0.001	0.001	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.886	0.954	28.998	0.026	0.026	0.000	0.000	0.000	0.000
47	A	54	PRO	0	0.030	0.021	30.182	0.001	0.001	0.000	0.000	0.000	0.000
48	A	55	LEU	0	-0.005	0.015	32.061	0.004	0.004	0.000	0.000	0.000	0.000
49	A	56	PRO	0	0.032	0.013	34.508	0.003	0.003	0.000	0.000	0.000	0.000
50	A	57	ALA	0	0.065	0.035	35.677	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.038	0.013	34.855	0.004	0.004	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.006	-0.007	37.653	0.003	0.003	0.000	0.000	0.000	0.000
53	A	60	ALA	0	0.001	0.014	40.403	0.002	0.002	0.000	0.000	0.000	0.000
54	A	61	GLY	0	0.046	0.034	40.903	0.002	0.002	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.096	-0.040	39.730	0.002	0.002	0.000	0.000	0.000	0.000
56	A	63	LEU	0	0.006	0.008	43.382	0.002	0.002	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.008	0.029	45.374	0.001	0.001	0.000	0.000	0.000	0.000
58	A	65	VAL	0	-0.052	-0.019	45.703	0.001	0.001	0.000	0.000	0.000	0.000
59	A	66	PRO	0	0.042	0.021	45.064	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	67	VAL	0	0.044	0.000	39.889	0.001	0.001	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.884	-0.945	42.571	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	69	ASP	-1	-0.828	-0.898	44.580	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	70	PRO	0	0.048	0.033	45.837	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	71	ARG	1	0.910	0.949	46.537	0.020	0.020	0.000	0.000	0.000	0.000
65	A	72	VAL	0	-0.011	0.009	41.070	0.000	0.000	0.000	0.000	0.000	0.000
66	A	73	ALA	0	0.054	0.037	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.838	-0.901	42.498	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	75	ALA	0	0.053	0.017	42.672	0.000	0.000	0.000	0.000	0.000	0.000
69	A	76	THR	0	-0.019	-0.021	37.171	0.000	0.000	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.893	-0.925	38.623	-0.031	-0.031	0.000	0.000	0.000	0.000
71	A	78	GLU	-1	-0.720	-0.837	40.314	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	79	TYR	0	0.001	-0.031	33.390	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.001	0.010	35.838	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	ARG	1	0.771	0.888	36.482	0.025	0.025	0.000	0.000	0.000	0.000
75	A	82	ARG	1	0.847	0.902	38.507	0.017	0.017	0.000	0.000	0.000	0.000
76	A	83	PHE	0	0.059	0.027	30.231	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.014	0.007	33.580	0.000	0.000	0.000	0.000	0.000	0.000
78	A	85	ALA	0	-0.050	-0.028	34.456	0.001	0.001	0.000	0.000	0.000	0.000
79	A	86	HIS	0	0.010	0.001	32.528	0.002	0.002	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.015	0.006	29.122	0.002	0.002	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.853	0.900	31.323	0.028	0.028	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.009	0.016	33.440	0.002	0.002	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.013	0.016	30.720	0.003	0.003	0.000	0.000	0.000	0.000
84	A	91	GLY	0	0.056	0.029	29.160	0.004	0.004	0.000	0.000	0.000	0.000
85	A	92	PRO	0	0.055	0.000	24.949	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	93	ARG	1	0.848	0.940	25.849	0.002	0.002	0.000	0.000	0.000	0.000
87	A	94	LEU	0	-0.022	0.003	26.573	0.001	0.001	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.018	0.000	21.038	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	96	TYR	0	-0.008	0.000	22.638	0.005	0.005	0.000	0.000	0.000	0.000
90	A	97	PRO	0	0.005	-0.002	22.765	0.002	0.002	0.000	0.000	0.000	0.000
91	A	98	GLY	0	-0.001	0.012	20.280	0.004	0.004	0.000	0.000	0.000	0.000
92	A	99	VAL	0	0.017	0.020	18.005	0.014	0.014	0.000	0.000	0.000	0.000
93	A	100	LEU	0	0.005	0.004	16.738	0.002	0.002	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.775	-0.860	15.996	0.063	0.063	0.000	0.000	0.000	0.000
95	A	102	GLY	0	-0.005	-0.003	14.428	0.033	0.033	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.018	-0.002	12.356	0.029	0.029	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.750	-0.849	11.117	0.027	0.027	0.000	0.000	0.000	0.000
98	A	105	ARG	1	0.914	0.953	10.739	-0.244	-0.244	0.000	0.000	0.000	0.000
99	A	106	LEU	0	0.016	0.023	7.912	0.161	0.161	0.000	0.000	0.000	0.000
100	A	107	SER	0	0.023	0.009	6.335	0.025	0.025	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.043	-0.005	6.609	0.035	0.035	0.000	0.000	0.000	0.000
102	A	109	ALA	0	-0.032	-0.002	5.237	0.099	0.130	-0.001	-0.013	-0.016	0.000
103	A	110	GLY	0	0.016	0.006	2.297	2.055	2.111	4.019	-2.751	-1.323	-0.011
104	A	111	PHE	0	-0.062	-0.024	2.999	-1.828	-2.826	0.479	0.666	-0.147	-0.007
105	A	112	ARG	1	0.918	0.971	4.856	1.797	1.858	-0.001	-0.009	-0.050	0.000
106	A	113	LEU	0	-0.011	-0.005	7.855	0.073	0.073	0.000	0.000	0.000	0.000
107	A	114	ALA	0	0.046	0.015	11.043	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	115	MET	0	-0.014	0.019	14.470	0.030	0.030	0.000	0.000	0.000	0.000
109	A	116	ALA	0	0.005	-0.003	17.893	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	117	THR	0	-0.037	-0.030	20.233	0.014	0.014	0.000	0.000	0.000	0.000
111	A	118	SER	0	0.030	0.007	23.597	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.813	0.920	26.738	0.048	0.048	0.000	0.000	0.000	0.000
113	A	120	VAL	0	-0.034	-0.006	27.379	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	121	GLU	-1	-0.781	-0.872	24.525	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.896	0.930	26.411	0.072	0.072	0.000	0.000	0.000	0.000
116	A	123	ALA	0	-0.012	0.000	28.657	0.003	0.003	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.024	0.008	23.683	0.004	0.004	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.878	0.933	23.416	0.102	0.102	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.025	0.026	24.904	0.003	0.003	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.013	-0.012	24.563	0.006	0.006	0.000	0.000	0.000	0.000
121	A	128	ALA	0	0.001	0.010	21.127	0.006	0.006	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.797	-0.893	22.832	-0.068	-0.068	0.000	0.000	0.000	0.000
123	A	130	LEU	0	-0.056	-0.024	24.897	0.007	0.007	0.000	0.000	0.000	0.000
124	A	131	THR	0	-0.071	-0.051	23.277	0.006	0.006	0.000	0.000	0.000	0.000
125	A	132	GLY	0	0.029	0.021	21.973	0.010	0.010	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.008	-0.002	18.234	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.829	-0.912	17.769	-0.087	-0.087	0.000	0.000	0.000	0.000
128	A	135	THR	0	-0.029	-0.006	17.879	-0.018	-0.018	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.784	0.861	13.982	0.007	0.007	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.061	-0.014	12.965	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	138	THR	0	-0.008	-0.014	11.715	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	139	VAL	0	-0.053	-0.018	14.233	0.011	0.011	0.000	0.000	0.000	0.000
133	A	140	ILE	0	-0.010	-0.015	16.717	0.010	0.010	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.037	-0.011	19.671	0.001	0.001	0.000	0.000	0.000	0.000
135	A	142	GLY	0	0.059	0.005	21.946	0.006	0.006	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.754	-0.863	25.142	-0.070	-0.070	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.743	-0.840	27.979	-0.077	-0.077	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.070	-0.053	24.663	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	146	VAL	0	-0.036	-0.018	24.228	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	147	GLU	-1	-0.873	-0.907	27.280	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.825	0.897	27.708	0.088	0.088	0.000	0.000	0.000	0.000
142	A	149	GLY	0	0.066	0.047	27.042	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.757	0.866	22.590	0.076	0.076	0.000	0.000	0.000	0.000
144	A	151	PRO	0	-0.015	-0.005	26.599	0.004	0.004	0.000	0.000	0.000	0.000
145	A	152	HIS	0	-0.061	-0.028	26.347	0.002	0.002	0.000	0.000	0.000	0.000
146	A	153	PRO	0	0.057	0.027	22.690	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	154	ASP	-1	-0.783	-0.879	21.905	-0.117	-0.117	0.000	0.000	0.000	0.000
148	A	155	MET	0	-0.035	-0.003	21.429	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.058	0.021	17.971	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	157	LEU	0	0.001	-0.003	17.503	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	158	HIS	0	-0.019	-0.008	18.604	-0.038	-0.038	0.000	0.000	0.000	0.000
152	A	159	VAL	0	0.029	-0.001	15.734	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	160	ALA	0	0.023	0.023	13.842	-0.046	-0.046	0.000	0.000	0.000	0.000
154	A	161	ARG	1	0.909	0.956	14.097	0.144	0.144	0.000	0.000	0.000	0.000
155	A	162	GLY	0	-0.055	-0.029	16.087	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.037	-0.014	10.560	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.008	0.008	11.228	-0.148	-0.148	0.000	0.000	0.000	0.000
158	A	165	ILE	0	-0.061	-0.023	7.323	-0.124	-0.124	0.000	0.000	0.000	0.000
159	A	166	PRO	0	0.024	0.026	10.498	0.108	0.108	0.000	0.000	0.000	0.000
160	A	167	PRO	0	0.056	0.013	12.429	-0.041	-0.041	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.818	-0.916	13.942	-0.229	-0.229	0.000	0.000	0.000	0.000
162	A	169	ARG	1	0.789	0.907	5.389	1.016	1.016	0.000	0.000	0.000	0.000
163	A	170	CYS	0	-0.019	0.000	8.995	-0.136	-0.136	0.000	0.000	0.000	0.000
164	A	171	VAL	0	-0.006	0.017	10.494	0.064	0.064	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.017	0.005	12.850	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	173	ILE	0	-0.012	-0.008	13.125	0.028	0.028	0.000	0.000	0.000	0.000
167	A	174	GLY	0	0.028	0.000	17.068	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	175	ASP	-1	-0.478	-0.792	20.770	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	176	GLY	0	0.047	0.041	24.239	0.005	0.005	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.011	-0.015	25.107	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	178	PRO	0	-0.012	-0.012	26.381	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	ASP	-1	-0.633	-0.789	21.369	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.007	0.006	21.763	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	181	GLU	-1	-0.814	-0.870	22.918	-0.044	-0.044	0.000	0.000	0.000	0.000
175	A	182	MET	0	0.004	0.026	19.617	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	183	GLY	0	0.008	-0.012	19.317	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	184	ARG	1	1.009	1.010	19.821	0.025	0.025	0.000	0.000	0.000	0.000
178	A	185	ALA	0	-0.034	-0.010	21.975	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	186	ALA	0	-0.027	-0.011	19.231	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	187	GLY	0	-0.008	0.015	19.042	-0.022	-0.022	0.000	0.000	0.000	0.000
181	A	188	MET	0	-0.084	-0.005	15.280	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	189	THR	0	0.035	0.030	14.109	0.031	0.031	0.000	0.000	0.000	0.000
183	A	190	VAL	0	-0.038	-0.012	15.954	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	191	ILE	0	-0.014	-0.007	13.828	0.020	0.020	0.000	0.000	0.000	0.000
185	A	192	GLY	0	0.024	0.011	17.938	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	193	VAL	0	-0.023	-0.014	19.943	0.014	0.014	0.000	0.000	0.000	0.000
187	A	194	SER	0	0.024	-0.021	22.490	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	195	TYR	0	-0.015	-0.002	21.073	0.002	0.002	0.000	0.000	0.000	0.000
189	A	196	GLY	0	0.035	0.026	26.646	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	197	VAL	0	-0.054	-0.035	27.537	0.003	0.003	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.018	-0.011	27.678	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.034	0.019	28.859	0.004	0.004	0.000	0.000	0.000	0.000
193	A	200	PRO	0	0.039	-0.002	27.335	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	201	ASP	-1	-0.916	-0.960	27.965	0.008	0.008	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.791	-0.825	30.186	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.009	0.006	24.249	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	204	MET	0	-0.013	0.012	24.267	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	205	ARG	1	0.908	0.959	26.789	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	ALA	0	-0.034	-0.006	26.897	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	207	GLY	0	-0.057	-0.020	24.885	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	208	ALA	0	-0.017	-0.001	21.634	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	209	ASP	-1	-0.752	-0.864	18.507	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	210	THR	0	-0.029	-0.013	18.161	0.011	0.011	0.000	0.000	0.000	0.000
204	A	211	VAL	0	-0.001	-0.002	20.943	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	212	VAL	0	-0.053	-0.012	18.690	0.009	0.009	0.000	0.000	0.000	0.000
206	A	213	ASP	-1	-0.749	-0.831	21.823	0.036	0.036	0.000	0.000	0.000	0.000
207	A	214	SER	0	-0.007	-0.021	21.713	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	215	PHE	0	0.055	0.030	15.115	0.009	0.009	0.000	0.000	0.000	0.000
209	A	216	PRO	0	0.012	0.000	17.231	0.013	0.013	0.000	0.000	0.000	0.000
210	A	217	ALA	0	0.022	0.012	16.749	0.028	0.028	0.000	0.000	0.000	0.000
211	A	218	ALA	0	0.054	0.039	16.206	0.017	0.017	0.000	0.000	0.000	0.000
212	A	219	VAL	0	-0.017	-0.008	11.794	0.013	0.013	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.003	-0.006	12.030	0.061	0.061	0.000	0.000	0.000	0.000
214	A	221	ALA	0	0.023	0.026	13.170	0.044	0.044	0.000	0.000	0.000	0.000
215	A	222	VAL	0	-0.004	0.003	8.199	0.020	0.020	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.042	-0.020	7.847	0.090	0.090	0.000	0.000	0.000	0.000
217	A	224	ASP	-1	-0.846	-0.903	9.289	0.523	0.523	0.000	0.000	0.000	0.000
218	A	225	GLY	0	-0.054	0.000	10.114	0.002	0.002	0.000	0.000	0.000	0.000
219	A	226	NME	0	-0.043	0.009	10.944	-0.054	-0.054	0.000	0.000	0.000	0.000
220	A	301	MG2	2	0.362	1.552	25.431	0.072	0.072	0.000	0.000	0.000	0.000
221	A	302	BO3	1	0.901	0.932	44.715	0.009	0.009	0.000	0.000	0.000	0.000
222	A	303	PO4	-2	-1.261	-1.721	24.972	-0.107	-0.107	0.000	0.000	0.000	0.000
223	A	401	HOH	0	0.032	0.019	31.761	0.000	0.000	0.000	0.000	0.000	0.000
224	A	402	HOH	0	-0.020	-0.031	26.121	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	403	HOH	0	-0.005	-0.017	30.762	0.002	0.002	0.000	0.000	0.000	0.000
226	A	404	HOH	0	0.007	-0.006	28.059	0.001	0.001	0.000	0.000	0.000	0.000
227	A	405	HOH	0	-0.005	0.018	46.614	0.000	0.000	0.000	0.000	0.000	0.000
228	A	406	HOH	0	0.002	0.006	10.218	-0.027	-0.027	0.000	0.000	0.000	0.000
229	A	407	HOH	0	-0.018	-0.024	27.450	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	408	HOH	0	-0.007	-0.010	30.418	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	409	HOH	0	-0.005	-0.011	32.139	0.001	0.001	0.000	0.000	0.000	0.000
232	A	410	HOH	0	-0.017	-0.016	25.089	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	411	HOH	0	-0.052	-0.030	50.143	0.000	0.000	0.000	0.000	0.000	0.000
234	A	412	HOH	0	-0.043	-0.030	42.870	0.000	0.000	0.000	0.000	0.000	0.000
235	A	413	HOH	0	-0.023	-0.016	31.650	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	414	HOH	0	-0.010	-0.018	7.888	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	415	HOH	0	-0.026	-0.018	29.459	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	416	HOH	0	-0.017	-0.015	29.653	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	417	HOH	0	-0.029	-0.023	8.968	-0.044	-0.044	0.000	0.000	0.000	0.000
240	A	419	HOH	0	-0.020	-0.017	35.866	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	420	HOH	0	-0.032	-0.024	17.587	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	421	HOH	0	-0.038	-0.027	30.394	0.000	0.000	0.000	0.000	0.000	0.000
243	A	422	HOH	0	-0.040	-0.023	38.795	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	423	HOH	0	0.005	-0.003	30.924	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	425	HOH	0	0.057	0.035	22.067	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	426	HOH	0	-0.058	-0.038	29.147	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	427	HOH	0	-0.012	-0.011	18.041	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	428	HOH	0	-0.046	-0.032	40.141	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	430	HOH	0	0.027	0.038	28.794	0.000	0.000	0.000	0.000	0.000	0.000
250	A	431	HOH	0	-0.057	-0.048	24.635	0.000	0.000	0.000	0.000	0.000	0.000
251	A	432	HOH	0	-0.012	-0.015	34.669	0.001	0.001	0.000	0.000	0.000	0.000
252	A	433	HOH	0	-0.051	-0.031	35.990	0.001	0.001	0.000	0.000	0.000	0.000
253	A	434	HOH	0	-0.016	-0.017	27.061	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	435	HOH	0	-0.008	-0.013	17.372	0.007	0.007	0.000	0.000	0.000	0.000
255	A	436	HOH	0	0.002	0.010	21.467	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	437	HOH	0	0.000	0.004	32.962	0.000	0.000	0.000	0.000	0.000	0.000
257	A	439	HOH	0	-0.030	-0.023	40.812	0.000	0.000	0.000	0.000	0.000	0.000
258	A	440	HOH	0	-0.012	0.005	38.436	0.000	0.000	0.000	0.000	0.000	0.000
259	A	441	HOH	0	0.027	0.017	19.853	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	442	HOH	0	0.004	-0.006	22.884	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	443	HOH	0	-0.040	-0.029	16.652	0.009	0.009	0.000	0.000	0.000	0.000
262	A	444	HOH	0	-0.074	-0.060	38.603	0.000	0.000	0.000	0.000	0.000	0.000
263	A	445	HOH	0	-0.038	-0.023	46.401	0.000	0.000	0.000	0.000	0.000	0.000
264	A	446	HOH	0	-0.005	-0.006	43.388	0.000	0.000	0.000	0.000	0.000	0.000
265	A	447	HOH	0	0.009	0.019	31.281	0.000	0.000	0.000	0.000	0.000	0.000
266	A	448	HOH	0	-0.027	-0.021	25.677	0.001	0.001	0.000	0.000	0.000	0.000
267	A	449	HOH	0	0.008	0.007	22.510	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	450	HOH	0	0.050	0.024	31.089	0.000	0.000	0.000	0.000	0.000	0.000
269	A	451	HOH	0	-0.067	-0.071	30.017	0.002	0.002	0.000	0.000	0.000	0.000
270	A	452	HOH	0	0.040	0.016	28.628	0.001	0.001	0.000	0.000	0.000	0.000
271	A	453	HOH	0	-0.021	-0.020	35.680	0.000	0.000	0.000	0.000	0.000	0.000
272	A	454	HOH	0	-0.006	0.003	16.126	0.012	0.012	0.000	0.000	0.000	0.000
273	A	455	HOH	0	-0.012	-0.033	29.970	0.001	0.001	0.000	0.000	0.000	0.000
274	A	456	HOH	0	-0.023	-0.018	36.424	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	457	HOH	0	-0.033	-0.025	26.458	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	458	HOH	0	0.010	0.011	44.222	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	459	HOH	0	-0.017	-0.015	31.869	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	460	HOH	0	-0.051	-0.033	10.695	0.017	0.017	0.000	0.000	0.000	0.000
279	A	461	HOH	0	0.003	0.001	44.763	0.000	0.000	0.000	0.000	0.000	0.000
280	A	462	HOH	0	0.021	0.017	21.582	-0.004	-0.004	0.000	0.000	0.000	0.000
281	A	463	HOH	0	0.029	0.016	45.612	0.000	0.000	0.000	0.000	0.000	0.000
282	A	464	HOH	0	-0.017	-0.024	30.693	0.001	0.001	0.000	0.000	0.000	0.000
283	A	465	HOH	0	0.007	-0.016	9.114	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	466	HOH	0	-0.051	-0.028	8.630	0.099	0.099	0.000	0.000	0.000	0.000
285	A	467	HOH	0	0.026	0.014	29.250	0.001	0.001	0.000	0.000	0.000	0.000
286	A	468	HOH	0	-0.015	0.003	33.094	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	470	HOH	0	-0.047	-0.032	17.561	0.009	0.009	0.000	0.000	0.000	0.000
288	A	472	HOH	0	-0.031	-0.027	22.222	0.002	0.002	0.000	0.000	0.000	0.000
289	A	473	HOH	0	-0.035	-0.025	15.773	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	475	HOH	0	-0.001	-0.011	23.144	0.002	0.002	0.000	0.000	0.000	0.000
291	A	476	HOH	0	-0.050	-0.047	34.011	0.000	0.000	0.000	0.000	0.000	0.000
292	A	477	HOH	0	-0.021	-0.002	13.148	0.023	0.023	0.000	0.000	0.000	0.000
293	A	478	HOH	0	-0.023	-0.024	21.105	0.002	0.002	0.000	0.000	0.000	0.000
294	A	479	HOH	0	-0.027	-0.016	33.629	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	480	HOH	0	-0.028	-0.016	40.567	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	481	HOH	0	-0.018	-0.017	12.053	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	482	HOH	0	-0.003	-0.001	32.217	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	483	HOH	0	-0.019	-0.025	14.754	0.001	0.001	0.000	0.000	0.000	0.000
299	A	484	HOH	0	-0.032	-0.024	6.897	0.134	0.134	0.000	0.000	0.000	0.000
300	A	485	HOH	0	-0.020	-0.009	23.174	0.002	0.002	0.000	0.000	0.000	0.000
301	A	486	HOH	0	-0.025	-0.038	14.078	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	487	HOH	0	-0.015	-0.005	41.262	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	488	HOH	0	-0.042	-0.034	50.339	0.000	0.000	0.000	0.000	0.000	0.000
304	A	490	HOH	0	-0.066	-0.077	26.490	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	496	HOH	0	-0.076	-0.063	14.875	0.006	0.006	0.000	0.000	0.000	0.000
306	A	500	HOH	0	0.050	0.039	20.794	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	501	HOH	0	0.003	-0.003	19.687	0.005	0.005	0.000	0.000	0.000	0.000
308	A	506	HOH	0	0.034	0.033	45.021	0.000	0.000	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.023	-0.012	46.462	0.001	0.001	0.000	0.000	0.000	0.000
310	A	510	HOH	0	-0.044	-0.032	44.749	0.000	0.000	0.000	0.000	0.000	0.000
311	A	511	HOH	0	-0.024	-0.057	32.018	0.001	0.001	0.000	0.000	0.000	0.000
312	A	514	HOH	0	0.000	0.002	21.358	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	515	HOH	0	0.034	0.017	47.930	0.000	0.000	0.000	0.000	0.000	0.000
314	A	519	HOH	0	-0.009	-0.010	28.866	0.001	0.001	0.000	0.000	0.000	0.000
315	A	520	HOH	0	-0.026	-0.022	32.821	0.000	0.000	0.000	0.000	0.000	0.000
316	A	521	HOH	0	0.007	0.009	25.198	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	522	HOH	0	-0.044	-0.030	49.314	0.000	0.000	0.000	0.000	0.000	0.000
318	A	524	HOH	0	-0.056	-0.037	29.864	0.001	0.001	0.000	0.000	0.000	0.000
319	A	525	HOH	0	-0.036	-0.025	32.010	0.000	0.000	0.000	0.000	0.000	0.000
320	A	527	HOH	0	-0.027	-0.020	8.768	-0.031	-0.031	0.000	0.000	0.000	0.000
321	A	528	HOH	0	-0.012	-0.014	39.723	0.000	0.000	0.000	0.000	0.000	0.000
322	A	529	HOH	0	-0.043	-0.025	7.672	-0.082	-0.082	0.000	0.000	0.000	0.000
323	A	530	HOH	0	-0.042	-0.025	19.639	0.004	0.004	0.000	0.000	0.000	0.000
324	A	531	HOH	0	-0.029	-0.021	46.423	0.000	0.000	0.000	0.000	0.000	0.000
325	A	533	HOH	0	-0.045	-0.037	47.964	0.000	0.000	0.000	0.000	0.000	0.000
326	A	536	HOH	0	-0.043	-0.030	39.233	0.001	0.001	0.000	0.000	0.000	0.000
327	A	537	HOH	0	-0.021	-0.016	43.921	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	539	HOH	0	-0.053	-0.026	51.392	0.000	0.000	0.000	0.000	0.000	0.000
329	A	540	HOH	0	0.039	0.029	33.256	0.000	0.000	0.000	0.000	0.000	0.000
330	A	543	HOH	0	0.014	0.008	31.683	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	544	HOH	0	-0.037	-0.028	47.487	0.000	0.000	0.000	0.000	0.000	0.000
332	A	545	HOH	0	0.024	0.019	42.885	0.001	0.001	0.000	0.000	0.000	0.000
333	A	547	HOH	0	0.007	0.012	30.701	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	550	HOH	0	-0.014	-0.010	33.818	0.001	0.001	0.000	0.000	0.000	0.000
335	A	551	HOH	0	-0.067	-0.046	19.008	0.000	0.000	0.000	0.000	0.000	0.000
336	A	555	HOH	0	-0.039	-0.027	15.761	0.008	0.008	0.000	0.000	0.000	0.000
337	A	556	HOH	0	-0.035	-0.024	32.722	0.002	0.002	0.000	0.000	0.000	0.000
338	A	559	HOH	0	-0.062	-0.041	29.570	0.001	0.001	0.000	0.000	0.000	0.000
339	A	563	HOH	0	-0.040	-0.028	3.807	-0.320	-0.297	0.001	-0.017	-0.007	0.000
340	A	564	HOH	0	-0.043	-0.026	29.044	0.001	0.001	0.000	0.000	0.000	0.000
341	A	568	HOH	0	-0.030	-0.028	38.151	0.000	0.000	0.000	0.000	0.000	0.000
342	A	569	HOH	0	-0.081	-0.079	22.669	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	570	HOH	0	-0.054	-0.033	35.737	0.001	0.001	0.000	0.000	0.000	0.000
344	A	571	HOH	0	0.021	0.014	30.723	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	574	HOH	0	0.010	0.006	28.586	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	577	HOH	0	-0.021	-0.016	28.268	0.002	0.002	0.000	0.000	0.000	0.000
347	A	582	HOH	0	-0.044	-0.017	28.666	0.001	0.001	0.000	0.000	0.000	0.000
348	A	583	HOH	0	-0.053	-0.031	19.778	0.004	0.004	0.000	0.000	0.000	0.000
349	A	585	HOH	0	0.048	0.041	38.351	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	587	HOH	0	0.025	0.019	47.905	0.000	0.000	0.000	0.000	0.000	0.000
351	A	590	HOH	0	-0.036	-0.022	25.576	0.002	0.002	0.000	0.000	0.000	0.000
352	A	592	HOH	0	-0.015	-0.013	29.574	0.001	0.001	0.000	0.000	0.000	0.000
353	A	594	HOH	0	-0.048	-0.027	27.582	0.001	0.001	0.000	0.000	0.000	0.000
354	A	596	HOH	0	-0.060	-0.046	31.004	0.000	0.000	0.000	0.000	0.000	0.000
355	A	599	HOH	0	-0.051	-0.047	30.040	0.000	0.000	0.000	0.000	0.000	0.000
356	A	602	HOH	0	-0.069	-0.062	23.014	0.003	0.003	0.000	0.000	0.000	0.000
357	A	606	HOH	0	-0.046	-0.027	31.945	0.001	0.001	0.000	0.000	0.000	0.000
358	A	607	HOH	0	-0.043	-0.033	13.015	0.001	0.001	0.000	0.000	0.000	0.000
359	A	612	HOH	0	-0.039	-0.028	39.190	0.001	0.001	0.000	0.000	0.000	0.000
360	A	620	HOH	0	0.026	0.034	8.531	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	622	HOH	0	-0.086	-0.080	42.128	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	626	HOH	0	0.002	0.018	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	627	HOH	0	0.061	-0.035	24.686	0.003	0.003	0.000	0.000	0.000	0.000
364	A	631	HOH	0	0.014	-0.047	27.421	-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:8:ACE)