FMO DATABASE

FMODB ID: PJQN9

Calculation Name: 2BBR-A-Xray20

Preferred Name:

Target Type:

Ligand Name: azide ion

ligand 3-letter code: AZI

PDB ID: 2BBR

Chain ID: A

ChEMBL ID:

UniProt ID: Q98325

Base Structure: X-ray

Registration Date: 2018-06-07

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	365
LigandCharge	AZI=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2797644.527357
FMO2-HF: Nuclear repulsion	2705947.880275
FMO2-HF: Total energy	-91696.647083
FMO2-MP2: Total energy	-91955.152043

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
0.107	0.968	-0.011	-0.34	-0.51	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / 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	3	ASP	-1	-0.802	-0.906	3.860	0.203	1.010	-0.011	-0.323	-0.473
4	A	4	SER	0	-0.011	-0.016	7.105	0.065	0.065	0.000	0.000	0.000
5	A	5	LYS	1	0.972	1.004	8.906	0.360	0.360	0.000	0.000	0.000
6	A	6	GLU	-1	-0.844	-0.893	10.048	-0.956	-0.956	0.000	0.000	0.000
7	A	7	VAL	0	-0.034	-0.006	9.871	0.016	0.016	0.000	0.000	0.000
8	A	8	PRO	0	0.009	0.019	12.638	0.051	0.051	0.000	0.000	0.000
9	A	9	SER	0	0.025	0.023	15.533	0.000	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.166	0.059	15.635	0.012	0.012	0.000	0.000	0.000
11	A	11	PRO	0	-0.060	-0.012	18.619	0.007	0.007	0.000	0.000	0.000
12	A	12	PHE	0	0.038	0.037	19.825	0.008	0.008	0.000	0.000	0.000
13	A	13	LEU	0	0.038	0.018	17.665	0.005	0.005	0.000	0.000	0.000
14	A	14	ARG	1	0.876	0.904	21.019	0.086	0.086	0.000	0.000	0.000
15	A	15	HIS	0	0.055	0.052	24.597	-0.001	-0.001	0.000	0.000	0.000
16	A	16	LEU	0	0.007	0.009	23.836	0.004	0.004	0.000	0.000	0.000
17	A	17	LEU	0	-0.012	-0.018	25.046	0.002	0.002	0.000	0.000	0.000
18	A	18	GLU	-1	-0.920	-0.931	27.926	-0.051	-0.051	0.000	0.000	0.000
19	A	19	GLU	-1	-0.865	-0.915	30.282	-0.056	-0.056	0.000	0.000	0.000
20	A	20	LEU	0	-0.033	-0.008	28.101	-0.001	-0.001	0.000	0.000	0.000
21	A	21	ASP	-1	-0.793	-0.866	32.436	-0.058	-0.058	0.000	0.000	0.000
22	A	22	SER	0	0.045	-0.009	34.172	-0.004	-0.004	0.000	0.000	0.000
23	A	23	HIS	0	-0.011	0.011	35.230	0.000	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.688	-0.819	31.984	-0.078	-0.078	0.000	0.000	0.000
25	A	25	ASP	-1	-0.753	-0.849	30.448	-0.080	-0.080	0.000	0.000	0.000
26	A	26	SER	0	-0.006	0.000	30.495	-0.004	-0.004	0.000	0.000	0.000
27	A	27	LEU	0	-0.006	0.006	31.831	-0.004	-0.004	0.000	0.000	0.000
28	A	28	LEU	0	0.019	0.004	26.105	-0.009	-0.009	0.000	0.000	0.000
29	A	29	LEU	0	-0.012	-0.010	26.883	-0.011	-0.011	0.000	0.000	0.000
30	A	30	PHE	0	0.009	0.025	27.961	-0.005	-0.005	0.000	0.000	0.000
31	A	31	LEU	0	0.042	0.008	25.861	-0.005	-0.005	0.000	0.000	0.000
32	A	32	CYS	0	-0.048	-0.023	23.480	-0.018	-0.018	0.000	0.000	0.000
33	A	33	HIS	0	0.006	0.016	24.536	-0.004	-0.004	0.000	0.000	0.000
34	A	34	ASP	-1	-0.757	-0.857	24.273	-0.118	-0.118	0.000	0.000	0.000
35	A	35	ALA	0	-0.038	-0.017	19.760	-0.002	-0.002	0.000	0.000	0.000
36	A	36	ALA	0	-0.042	-0.020	21.000	-0.004	-0.004	0.000	0.000	0.000
37	A	37	PRO	0	0.029	0.016	22.646	0.011	0.011	0.000	0.000	0.000
38	A	38	GLY	0	0.012	0.010	25.685	0.002	0.002	0.000	0.000	0.000
39	A	39	CYS	0	-0.084	-0.014	24.696	0.004	0.004	0.000	0.000	0.000
40	A	40	THR	0	0.039	0.021	27.474	0.003	0.003	0.000	0.000	0.000
41	A	41	THR	0	0.038	0.037	28.088	0.001	0.001	0.000	0.000	0.000
42	A	42	VAL	0	0.109	0.045	25.512	-0.006	-0.006	0.000	0.000	0.000
43	A	43	THR	0	0.026	0.010	24.080	-0.013	-0.013	0.000	0.000	0.000
44	A	44	GLN	0	0.042	0.033	22.956	-0.011	-0.011	0.000	0.000	0.000
45	A	45	ALA	0	0.089	0.055	22.273	-0.009	-0.009	0.000	0.000	0.000
46	A	46	LEU	0	0.038	0.018	20.324	-0.020	-0.020	0.000	0.000	0.000
47	A	47	CYS	0	-0.065	-0.032	18.455	-0.022	-0.022	0.000	0.000	0.000
48	A	48	SER	0	0.025	0.011	17.479	-0.021	-0.021	0.000	0.000	0.000
49	A	49	LEU	0	0.005	-0.001	17.046	-0.023	-0.023	0.000	0.000	0.000
50	A	50	SER	0	-0.026	-0.021	14.274	-0.055	-0.055	0.000	0.000	0.000
51	A	51	GLN	0	-0.059	-0.028	12.692	-0.042	-0.042	0.000	0.000	0.000
52	A	52	GLN	0	-0.001	0.008	12.568	-0.016	-0.016	0.000	0.000	0.000
53	A	53	ARG	1	0.800	0.887	6.599	1.229	1.229	0.000	0.000	0.000
54	A	54	LYS	1	0.897	0.953	11.452	0.185	0.185	0.000	0.000	0.000
55	A	55	LEU	0	-0.038	0.002	14.391	0.031	0.031	0.000	0.000	0.000
56	A	56	THR	0	0.060	-0.006	12.559	0.013	0.013	0.000	0.000	0.000
57	A	57	LEU	0	0.004	0.000	15.023	0.051	0.051	0.000	0.000	0.000
58	A	58	ALA	0	0.030	0.006	16.919	0.038	0.038	0.000	0.000	0.000
59	A	59	ALA	0	0.021	0.019	17.871	0.031	0.031	0.000	0.000	0.000
60	A	60	LEU	0	-0.022	-0.019	18.138	0.031	0.031	0.000	0.000	0.000
61	A	61	VAL	0	0.012	0.015	21.199	0.025	0.025	0.000	0.000	0.000
62	A	62	GLU	-1	-0.680	-0.799	21.986	-0.187	-0.187	0.000	0.000	0.000
63	A	63	MET	0	-0.046	-0.018	21.439	0.018	0.018	0.000	0.000	0.000
64	A	64	LEU	0	0.008	-0.004	25.260	0.013	0.013	0.000	0.000	0.000
65	A	65	TYR	0	-0.030	-0.043	27.069	0.012	0.012	0.000	0.000	0.000
66	A	66	VAL	0	0.004	-0.003	27.961	0.010	0.010	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	0.003	28.946	0.008	0.008	0.000	0.000	0.000
68	A	68	GLN	0	0.059	0.041	31.780	0.010	0.010	0.000	0.000	0.000
69	A	69	ARG	1	0.792	0.880	30.441	0.080	0.080	0.000	0.000	0.000
70	A	70	MET	0	0.015	-0.008	30.644	-0.005	-0.005	0.000	0.000	0.000
71	A	71	ASP	-1	-0.792	-0.864	31.817	-0.076	-0.076	0.000	0.000	0.000
72	A	72	LEU	0	0.061	0.027	28.338	-0.001	-0.001	0.000	0.000	0.000
73	A	73	LEU	0	-0.019	0.005	25.873	-0.006	-0.006	0.000	0.000	0.000
74	A	74	LYS	1	0.907	0.967	27.222	0.066	0.066	0.000	0.000	0.000
75	A	75	SER	0	-0.032	-0.025	28.745	-0.004	-0.004	0.000	0.000	0.000
76	A	76	ARG	1	0.808	0.896	24.506	0.087	0.087	0.000	0.000	0.000
77	A	77	PHE	0	0.018	0.007	20.058	-0.010	-0.010	0.000	0.000	0.000
78	A	78	GLY	0	0.044	0.045	24.306	-0.006	-0.006	0.000	0.000	0.000
79	A	79	LEU	0	-0.046	-0.019	22.992	0.002	0.002	0.000	0.000	0.000
80	A	80	SER	0	0.032	0.008	27.423	0.003	0.003	0.000	0.000	0.000
81	A	81	LYS	1	0.901	0.931	29.334	0.078	0.078	0.000	0.000	0.000
82	A	82	GLU	-1	-0.785	-0.878	30.086	-0.090	-0.090	0.000	0.000	0.000
83	A	83	GLY	0	0.033	0.020	27.275	-0.007	-0.007	0.000	0.000	0.000
84	A	84	ALA	0	0.031	0.007	25.419	-0.016	-0.016	0.000	0.000	0.000
85	A	85	GLU	-1	-0.720	-0.802	25.661	-0.108	-0.108	0.000	0.000	0.000
86	A	86	GLN	0	-0.044	-0.006	24.588	-0.012	-0.012	0.000	0.000	0.000
87	A	87	LEU	0	-0.041	-0.017	20.063	-0.017	-0.017	0.000	0.000	0.000
88	A	88	LEU	0	-0.022	0.027	22.178	-0.019	-0.019	0.000	0.000	0.000
89	A	89	GLY	0	0.021	0.000	23.546	0.002	0.002	0.000	0.000	0.000
90	A	90	THR	0	-0.093	-0.031	18.618	-0.019	-0.019	0.000	0.000	0.000
91	A	91	SER	0	-0.023	-0.034	17.492	-0.048	-0.048	0.000	0.000	0.000
92	A	92	PHE	0	0.019	-0.007	17.621	0.015	0.015	0.000	0.000	0.000
93	A	93	LEU	0	-0.006	0.020	19.231	0.026	0.026	0.000	0.000	0.000
94	A	94	THR	0	0.023	0.023	22.785	-0.003	-0.003	0.000	0.000	0.000
95	A	95	ARG	1	0.897	0.916	25.441	0.111	0.111	0.000	0.000	0.000
96	A	96	TYR	0	-0.070	-0.054	28.547	0.009	0.009	0.000	0.000	0.000
97	A	97	ARG	1	0.678	0.826	27.020	0.113	0.113	0.000	0.000	0.000
98	A	98	LYS	1	0.855	0.910	24.988	0.169	0.169	0.000	0.000	0.000
99	A	99	LEU	0	-0.028	-0.004	29.782	0.007	0.007	0.000	0.000	0.000
100	A	100	MET	0	-0.027	-0.017	32.924	0.008	0.008	0.000	0.000	0.000
101	A	101	VAL	0	0.018	0.015	30.865	0.005	0.005	0.000	0.000	0.000
102	A	102	CYS	0	0.012	0.032	32.626	0.004	0.004	0.000	0.000	0.000
103	A	103	VAL	0	0.040	0.019	35.475	0.005	0.005	0.000	0.000	0.000
104	A	104	GLY	0	-0.006	-0.011	37.484	0.004	0.004	0.000	0.000	0.000
105	A	105	GLU	-1	-0.831	-0.884	36.427	-0.064	-0.064	0.000	0.000	0.000
106	A	106	GLU	-1	-0.895	-0.903	39.362	-0.059	-0.059	0.000	0.000	0.000
107	A	107	LEU	0	-0.037	-0.001	41.800	0.004	0.004	0.000	0.000	0.000
108	A	108	ASP	-1	-0.772	-0.874	44.071	-0.041	-0.041	0.000	0.000	0.000
109	A	109	SER	0	0.031	-0.016	46.767	-0.001	-0.001	0.000	0.000	0.000
110	A	110	SER	0	-0.019	0.001	47.800	0.001	0.001	0.000	0.000	0.000
111	A	111	GLU	-1	-0.771	-0.860	47.341	-0.044	-0.044	0.000	0.000	0.000
112	A	112	LEU	0	0.011	0.021	42.858	0.000	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.904	0.955	46.222	0.034	0.034	0.000	0.000	0.000
114	A	114	ALA	0	-0.041	-0.030	49.090	0.001	0.001	0.000	0.000	0.000
115	A	115	LEU	0	0.035	0.020	44.006	0.001	0.001	0.000	0.000	0.000
116	A	116	ARG	1	0.941	0.980	44.798	0.041	0.041	0.000	0.000	0.000
117	A	117	LEU	0	-0.008	0.001	47.050	0.001	0.001	0.000	0.000	0.000
118	A	118	PHE	0	-0.039	-0.025	48.532	0.001	0.001	0.000	0.000	0.000
119	A	119	ALA	0	0.041	0.022	45.341	0.001	0.001	0.000	0.000	0.000
120	A	120	CYS	0	-0.027	-0.003	47.277	0.001	0.001	0.000	0.000	0.000
121	A	121	ASN	0	0.016	0.027	49.416	0.002	0.002	0.000	0.000	0.000
122	A	122	LEU	0	-0.030	0.011	47.123	0.001	0.001	0.000	0.000	0.000
123	A	123	ASN	0	0.017	-0.001	45.637	0.002	0.002	0.000	0.000	0.000
124	A	124	PRO	0	0.085	0.041	48.276	-0.001	-0.001	0.000	0.000	0.000
125	A	125	SER	0	0.000	-0.002	46.714	0.001	0.001	0.000	0.000	0.000
126	A	126	LEU	0	-0.018	-0.012	42.882	0.000	0.000	0.000	0.000	0.000
127	A	127	SER	0	0.004	0.005	45.716	-0.001	-0.001	0.000	0.000	0.000
128	A	128	THR	0	-0.037	-0.004	46.091	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.018	0.003	41.508	0.000	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.049	-0.015	42.144	-0.003	-0.003	0.000	0.000	0.000
131	A	131	SER	0	0.048	0.004	44.789	0.003	0.003	0.000	0.000	0.000
132	A	132	GLU	-1	-0.898	-0.966	46.231	-0.032	-0.032	0.000	0.000	0.000
133	A	133	SER	0	-0.055	-0.021	44.294	-0.001	-0.001	0.000	0.000	0.000
134	A	134	SER	0	-0.031	-0.019	41.880	-0.001	-0.001	0.000	0.000	0.000
135	A	135	ARG	1	0.902	0.934	37.180	0.058	0.058	0.000	0.000	0.000
136	A	136	PHE	0	0.042	0.024	37.583	0.001	0.001	0.000	0.000	0.000
137	A	137	VAL	0	0.029	0.007	33.786	0.000	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.769	-0.874	35.958	-0.056	-0.056	0.000	0.000	0.000
139	A	139	LEU	0	0.003	0.008	37.823	0.002	0.002	0.000	0.000	0.000
140	A	140	VAL	0	-0.032	-0.017	35.034	0.001	0.001	0.000	0.000	0.000
141	A	141	LEU	0	0.022	0.012	31.939	0.000	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.006	0.016	35.906	0.001	0.001	0.000	0.000	0.000
143	A	143	LEU	0	0.008	-0.013	39.338	0.002	0.002	0.000	0.000	0.000
144	A	144	GLU	-1	-0.735	-0.824	32.495	-0.085	-0.085	0.000	0.000	0.000
145	A	145	ASN	0	-0.035	-0.022	35.128	-0.002	-0.002	0.000	0.000	0.000
146	A	146	VAL	0	-0.065	-0.011	37.340	0.003	0.003	0.000	0.000	0.000
147	A	147	GLY	0	-0.028	-0.007	38.046	0.002	0.002	0.000	0.000	0.000
148	A	148	LEU	0	-0.038	-0.008	39.104	0.001	0.001	0.000	0.000	0.000
149	A	149	VAL	0	0.001	0.014	36.455	0.000	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.032	0.013	33.324	-0.002	-0.002	0.000	0.000	0.000
151	A	151	PRO	0	0.030	0.018	29.254	0.001	0.001	0.000	0.000	0.000
152	A	152	SER	0	-0.004	0.010	31.709	-0.004	-0.004	0.000	0.000	0.000
153	A	153	SER	0	-0.034	-0.003	33.525	0.004	0.004	0.000	0.000	0.000
154	A	154	VAL	0	0.037	0.011	35.790	0.000	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.023	0.019	38.559	0.003	0.003	0.000	0.000	0.000
156	A	156	VAL	0	0.035	0.026	41.988	0.002	0.002	0.000	0.000	0.000
157	A	157	LEU	0	0.036	-0.005	38.599	0.002	0.002	0.000	0.000	0.000
158	A	158	ALA	0	-0.011	0.005	42.017	0.001	0.001	0.000	0.000	0.000
159	A	159	ASP	-1	-0.767	-0.879	43.490	-0.043	-0.043	0.000	0.000	0.000
160	A	160	MET	0	-0.065	-0.016	44.518	0.002	0.002	0.000	0.000	0.000
161	A	161	LEU	0	0.037	0.014	41.821	0.002	0.002	0.000	0.000	0.000
162	A	162	ARG	1	0.812	0.875	46.432	0.046	0.046	0.000	0.000	0.000
163	A	163	THR	0	-0.055	-0.018	49.010	0.002	0.002	0.000	0.000	0.000
164	A	164	LEU	0	-0.027	-0.008	47.380	0.002	0.002	0.000	0.000	0.000
165	A	165	ARG	1	0.908	0.951	50.898	0.035	0.035	0.000	0.000	0.000
166	A	166	ARG	1	0.823	0.900	45.037	0.050	0.050	0.000	0.000	0.000
167	A	167	LEU	0	-0.022	-0.029	46.549	-0.002	-0.002	0.000	0.000	0.000
168	A	168	ASP	-1	-0.746	-0.830	44.866	-0.053	-0.053	0.000	0.000	0.000
169	A	169	LEU	0	0.059	0.030	41.281	-0.003	-0.003	0.000	0.000	0.000
170	A	170	CYS	0	-0.039	-0.010	41.747	-0.002	-0.002	0.000	0.000	0.000
171	A	171	GLN	0	-0.026	-0.003	42.553	0.001	0.001	0.000	0.000	0.000
172	A	172	GLN	0	0.009	-0.007	37.433	0.002	0.002	0.000	0.000	0.000
173	A	173	LEU	0	-0.015	0.003	37.992	-0.004	-0.004	0.000	0.000	0.000
174	A	174	VAL	0	0.001	0.012	38.535	-0.002	-0.002	0.000	0.000	0.000
175	A	175	GLU	-1	-0.849	-0.941	38.359	-0.067	-0.067	0.000	0.000	0.000
176	A	176	TYR	0	-0.049	-0.036	30.792	-0.006	-0.006	0.000	0.000	0.000
177	A	177	GLU	-1	-0.783	-0.863	34.629	-0.067	-0.067	0.000	0.000	0.000
178	A	178	GLN	0	-0.004	-0.002	36.029	-0.002	-0.002	0.000	0.000	0.000
179	A	179	GLN	0	0.030	0.018	33.013	-0.007	-0.007	0.000	0.000	0.000
180	A	180	GLU	-1	-0.728	-0.825	29.560	-0.119	-0.119	0.000	0.000	0.000
181	A	181	GLN	0	0.044	0.041	31.894	0.000	0.000	0.000	0.000	0.000
182	A	182	ALA	0	-0.045	-0.030	34.049	0.001	0.001	0.000	0.000	0.000
183	A	183	ARG	1	0.919	0.962	27.868	0.118	0.118	0.000	0.000	0.000
184	A	184	TYR	0	0.012	0.026	29.178	0.001	0.001	0.000	0.000	0.000
185	A	185	ARG	1	0.902	0.927	30.458	0.063	0.063	0.000	0.000	0.000
186	A	186	TYR	0	-0.059	-0.032	32.547	0.005	0.005	0.000	0.000	0.000
187	A	187	CYS	0	-0.049	-0.021	27.430	0.000	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.025	0.046	26.638	-0.007	-0.007	0.000	0.000	0.000
189	A	189	GLU	-1	-1.003	-1.022	21.680	-0.151	-0.151	0.000	0.000	0.000
190	A	190	HIS	0	-0.022	-0.009	19.048	0.007	0.007	0.000	0.000	0.000
191	A	191	HIS	0	0.010	0.016	21.097	-0.013	-0.013	0.000	0.000	0.000
192	A	192	HIS	0	-0.016	-0.009	21.448	0.004	0.004	0.000	0.000	0.000
193	A	193	HIS	1	0.863	0.910	23.131	0.131	0.131	0.000	0.000	0.000
194	A	194	HIS	0	0.025	-0.016	24.883	-0.005	-0.005	0.000	0.000	0.000
195	A	195	HIS	-1	-0.882	-0.953	20.737	-0.162	-0.162	0.000	0.000	0.000
196	A	201	AZI	-1	-0.855	-0.934	28.294	-0.130	-0.130	0.000	0.000	0.000
197	A	301	HOH	0	-0.055	-0.045	35.733	0.000	0.000	0.000	0.000	0.000
198	A	302	HOH	0	0.019	0.005	37.042	0.000	0.000	0.000	0.000	0.000
199	A	303	HOH	0	-0.003	-0.024	23.932	-0.003	-0.003	0.000	0.000	0.000
200	A	305	HOH	0	-0.020	-0.028	22.254	0.000	0.000	0.000	0.000	0.000
201	A	306	HOH	0	-0.003	-0.008	24.697	0.000	0.000	0.000	0.000	0.000
202	A	307	HOH	0	-0.039	-0.038	36.408	0.000	0.000	0.000	0.000	0.000
203	A	308	HOH	0	0.015	0.010	23.894	-0.003	-0.003	0.000	0.000	0.000
204	A	309	HOH	0	-0.009	-0.009	40.113	0.000	0.000	0.000	0.000	0.000
205	A	310	HOH	0	-0.013	-0.010	32.794	0.001	0.001	0.000	0.000	0.000
206	A	311	HOH	0	-0.018	-0.017	30.579	0.002	0.002	0.000	0.000	0.000
207	A	312	HOH	0	-0.034	-0.021	29.739	0.000	0.000	0.000	0.000	0.000
208	A	314	HOH	0	-0.006	-0.007	15.745	0.012	0.012	0.000	0.000	0.000
209	A	315	HOH	0	-0.003	-0.011	31.859	-0.002	-0.002	0.000	0.000	0.000
210	A	316	HOH	0	-0.022	-0.020	37.288	0.001	0.001	0.000	0.000	0.000
211	A	317	HOH	0	-0.001	0.000	39.004	-0.001	-0.001	0.000	0.000	0.000
212	A	318	HOH	0	0.017	0.015	14.828	0.005	0.005	0.000	0.000	0.000
213	A	319	HOH	0	-0.020	-0.015	33.614	0.002	0.002	0.000	0.000	0.000
214	A	320	HOH	0	0.019	0.009	27.058	-0.002	-0.002	0.000	0.000	0.000
215	A	321	HOH	0	-0.060	-0.050	30.737	0.001	0.001	0.000	0.000	0.000
216	A	323	HOH	0	-0.058	-0.048	34.396	0.001	0.001	0.000	0.000	0.000
217	A	324	HOH	0	0.047	0.034	35.774	0.001	0.001	0.000	0.000	0.000
218	A	325	HOH	0	-0.022	-0.027	43.792	0.001	0.001	0.000	0.000	0.000
219	A	326	HOH	0	-0.032	-0.021	32.760	0.001	0.001	0.000	0.000	0.000
220	A	327	HOH	0	-0.015	-0.018	39.603	0.001	0.001	0.000	0.000	0.000
221	A	328	HOH	0	0.006	0.026	40.479	0.001	0.001	0.000	0.000	0.000
222	A	329	HOH	0	-0.039	-0.027	39.702	0.001	0.001	0.000	0.000	0.000
223	A	330	HOH	0	-0.024	-0.017	51.040	0.000	0.000	0.000	0.000	0.000
224	A	331	HOH	0	0.008	-0.002	22.895	-0.006	-0.006	0.000	0.000	0.000
225	A	332	HOH	0	0.013	0.011	40.751	0.000	0.000	0.000	0.000	0.000
226	A	333	HOH	0	0.011	0.016	12.461	-0.017	-0.017	0.000	0.000	0.000
227	A	334	HOH	0	0.001	-0.005	47.266	0.000	0.000	0.000	0.000	0.000
228	A	336	HOH	0	0.003	0.002	11.127	-0.025	-0.025	0.000	0.000	0.000
229	A	337	HOH	0	-0.003	0.001	46.856	0.001	0.001	0.000	0.000	0.000
230	A	338	HOH	0	-0.023	-0.019	32.227	-0.001	-0.001	0.000	0.000	0.000
231	A	339	HOH	0	-0.024	-0.018	54.058	0.000	0.000	0.000	0.000	0.000
232	A	340	HOH	0	0.015	0.011	28.425	-0.003	-0.003	0.000	0.000	0.000
233	A	341	HOH	0	-0.018	-0.001	24.651	0.000	0.000	0.000	0.000	0.000
234	A	342	HOH	0	-0.007	-0.019	29.866	0.001	0.001	0.000	0.000	0.000
235	A	343	HOH	0	-0.032	-0.028	42.167	0.000	0.000	0.000	0.000	0.000
236	A	344	HOH	0	-0.012	-0.013	31.988	-0.002	-0.002	0.000	0.000	0.000
237	A	345	HOH	0	0.024	0.019	46.710	0.000	0.000	0.000	0.000	0.000
238	A	346	HOH	0	0.035	0.017	14.498	0.017	0.017	0.000	0.000	0.000
239	A	347	HOH	0	-0.009	-0.012	34.361	-0.001	-0.001	0.000	0.000	0.000
240	A	348	HOH	0	-0.013	-0.007	49.778	0.000	0.000	0.000	0.000	0.000
241	A	349	HOH	0	-0.031	-0.019	24.223	0.002	0.002	0.000	0.000	0.000
242	A	351	HOH	0	-0.022	-0.016	50.237	0.000	0.000	0.000	0.000	0.000
243	A	352	HOH	0	-0.047	-0.027	28.569	-0.001	-0.001	0.000	0.000	0.000
244	A	353	HOH	0	-0.039	-0.032	28.643	0.003	0.003	0.000	0.000	0.000
245	A	354	HOH	0	-0.041	-0.029	23.083	0.002	0.002	0.000	0.000	0.000
246	A	355	HOH	0	0.007	-0.003	26.557	0.000	0.000	0.000	0.000	0.000
247	A	356	HOH	0	-0.014	-0.014	37.590	0.001	0.001	0.000	0.000	0.000
248	A	357	HOH	0	-0.045	-0.031	33.743	0.000	0.000	0.000	0.000	0.000
249	A	358	HOH	0	-0.043	-0.045	33.454	0.002	0.002	0.000	0.000	0.000
250	A	359	HOH	0	0.002	0.000	51.019	0.000	0.000	0.000	0.000	0.000
251	A	360	HOH	0	-0.004	0.002	42.768	0.000	0.000	0.000	0.000	0.000
252	A	361	HOH	0	-0.043	-0.029	40.629	0.001	0.001	0.000	0.000	0.000
253	A	362	HOH	0	-0.057	-0.049	41.477	0.000	0.000	0.000	0.000	0.000
254	A	363	HOH	0	0.032	0.020	44.288	0.000	0.000	0.000	0.000	0.000
255	A	364	HOH	0	-0.044	-0.044	39.882	0.002	0.002	0.000	0.000	0.000
256	A	365	HOH	0	-0.032	-0.016	35.132	0.002	0.002	0.000	0.000	0.000
257	A	366	HOH	0	-0.047	-0.036	33.931	0.002	0.002	0.000	0.000	0.000
258	A	367	HOH	0	-0.019	-0.014	40.166	0.001	0.001	0.000	0.000	0.000
259	A	368	HOH	0	-0.029	-0.033	34.707	0.001	0.001	0.000	0.000	0.000
260	A	369	HOH	0	-0.081	-0.069	22.742	0.001	0.001	0.000	0.000	0.000
261	A	371	HOH	0	0.045	0.029	6.579	-0.144	-0.144	0.000	0.000	0.000
262	A	373	HOH	0	-0.051	-0.035	23.398	0.001	0.001	0.000	0.000	0.000
263	A	374	HOH	0	-0.016	-0.019	43.317	-0.001	-0.001	0.000	0.000	0.000
264	A	376	HOH	0	-0.015	-0.008	27.810	0.002	0.002	0.000	0.000	0.000
265	A	377	HOH	0	-0.029	-0.021	16.226	-0.012	-0.012	0.000	0.000	0.000
266	A	378	HOH	0	-0.042	-0.033	44.325	0.001	0.001	0.000	0.000	0.000
267	A	380	HOH	0	-0.021	-0.006	40.617	-0.001	-0.001	0.000	0.000	0.000
268	A	381	HOH	0	-0.030	-0.023	21.694	-0.007	-0.007	0.000	0.000	0.000
269	A	382	HOH	0	-0.030	-0.013	51.624	0.000	0.000	0.000	0.000	0.000
270	A	386	HOH	0	0.000	0.013	27.210	0.000	0.000	0.000	0.000	0.000
271	A	387	HOH	0	-0.015	-0.016	22.088	-0.005	-0.005	0.000	0.000	0.000
272	A	388	HOH	0	-0.041	-0.029	34.451	0.001	0.001	0.000	0.000	0.000
273	A	389	HOH	0	-0.031	-0.024	32.163	0.001	0.001	0.000	0.000	0.000
274	A	391	HOH	0	0.010	0.001	48.247	0.000	0.000	0.000	0.000	0.000
275	A	392	HOH	0	0.032	0.029	36.263	-0.002	-0.002	0.000	0.000	0.000
276	A	393	HOH	0	-0.021	-0.022	24.708	0.002	0.002	0.000	0.000	0.000
277	A	394	HOH	0	-0.033	-0.027	48.006	0.000	0.000	0.000	0.000	0.000
278	A	396	HOH	0	-0.027	-0.020	21.462	-0.006	-0.006	0.000	0.000	0.000
279	A	397	HOH	0	-0.039	-0.023	47.181	-0.001	-0.001	0.000	0.000	0.000
280	A	398	HOH	0	0.030	0.027	33.357	-0.001	-0.001	0.000	0.000	0.000
281	A	399	HOH	0	-0.054	-0.046	51.429	0.000	0.000	0.000	0.000	0.000
282	A	400	HOH	0	0.039	0.025	19.706	-0.006	-0.006	0.000	0.000	0.000
283	A	401	HOH	0	-0.055	-0.036	33.946	0.001	0.001	0.000	0.000	0.000
284	A	402	HOH	0	-0.057	-0.034	20.975	-0.009	-0.009	0.000	0.000	0.000
285	A	403	HOH	0	-0.039	-0.033	21.013	0.006	0.006	0.000	0.000	0.000
286	A	405	HOH	0	0.042	0.023	35.977	0.000	0.000	0.000	0.000	0.000
287	A	407	HOH	0	-0.003	-0.001	41.562	0.000	0.000	0.000	0.000	0.000
288	A	411	HOH	0	-0.001	0.000	27.958	-0.001	-0.001	0.000	0.000	0.000
289	A	412	HOH	0	-0.049	-0.034	34.969	-0.001	-0.001	0.000	0.000	0.000
290	A	413	HOH	0	-0.048	-0.036	37.877	-0.002	-0.002	0.000	0.000	0.000
291	A	414	HOH	0	-0.024	-0.023	33.828	-0.001	-0.001	0.000	0.000	0.000
292	A	416	HOH	0	-0.014	-0.011	30.540	0.001	0.001	0.000	0.000	0.000
293	A	421	HOH	0	-0.009	-0.008	34.309	0.000	0.000	0.000	0.000	0.000
294	A	422	HOH	0	-0.007	-0.015	18.006	-0.015	-0.015	0.000	0.000	0.000
295	A	423	HOH	0	-0.031	-0.038	15.063	0.005	0.005	0.000	0.000	0.000
296	A	425	HOH	0	-0.035	-0.017	29.203	0.002	0.002	0.000	0.000	0.000
297	A	427	HOH	0	0.013	0.023	42.709	0.001	0.001	0.000	0.000	0.000
298	A	432	HOH	0	0.016	0.014	50.062	-0.001	-0.001	0.000	0.000	0.000
299	A	437	HOH	0	-0.007	-0.007	32.284	-0.002	-0.002	0.000	0.000	0.000
300	A	438	HOH	0	-0.010	-0.011	40.070	0.000	0.000	0.000	0.000	0.000
301	A	439	HOH	0	0.000	0.008	40.275	-0.001	-0.001	0.000	0.000	0.000
302	A	441	HOH	0	-0.041	-0.040	11.667	-0.023	-0.023	0.000	0.000	0.000
303	A	448	HOH	0	0.018	0.001	28.091	0.000	0.000	0.000	0.000	0.000
304	A	453	HOH	0	-0.013	-0.009	37.678	0.000	0.000	0.000	0.000	0.000
305	A	456	HOH	0	-0.031	-0.026	37.780	0.000	0.000	0.000	0.000	0.000
306	A	459	HOH	0	0.024	0.016	25.928	-0.001	-0.001	0.000	0.000	0.000
307	A	461	HOH	0	-0.059	-0.034	34.153	0.002	0.002	0.000	0.000	0.000
308	A	462	HOH	0	-0.046	0.009	26.773	-0.001	-0.001	0.000	0.000	0.000
309	A	463	HOH	0	-0.015	-0.007	44.430	0.000	0.000	0.000	0.000	0.000
310	A	464	HOH	0	0.001	0.018	24.507	-0.004	-0.004	0.000	0.000	0.000
311	A	465	HOH	0	-0.041	-0.035	52.448	0.000	0.000	0.000	0.000	0.000
312	A	467	HOH	0	-0.028	-0.016	54.008	0.000	0.000	0.000	0.000	0.000
313	A	469	HOH	0	-0.014	-0.011	32.494	-0.002	-0.002	0.000	0.000	0.000
314	A	470	HOH	0	-0.016	-0.026	32.774	0.000	0.000	0.000	0.000	0.000
315	A	474	HOH	0	0.018	0.018	6.869	-0.281	-0.281	0.000	0.000	0.000
316	A	475	HOH	0	0.030	0.021	31.897	-0.002	-0.002	0.000	0.000	0.000
317	A	477	HOH	0	-0.038	-0.022	29.176	0.002	0.002	0.000	0.000	0.000
318	A	478	HOH	0	-0.045	-0.035	41.896	0.000	0.000	0.000	0.000	0.000
319	A	479	HOH	0	-0.010	-0.008	19.294	-0.007	-0.007	0.000	0.000	0.000
320	A	480	HOH	0	0.011	-0.004	34.334	0.001	0.001	0.000	0.000	0.000
321	A	481	HOH	0	0.004	0.002	50.157	0.000	0.000	0.000	0.000	0.000
322	A	482	HOH	0	-0.003	0.010	31.238	-0.002	-0.002	0.000	0.000	0.000
323	A	484	HOH	0	-0.016	-0.010	35.458	0.001	0.001	0.000	0.000	0.000
324	A	486	HOH	0	-0.025	-0.020	35.977	0.002	0.002	0.000	0.000	0.000
325	A	488	HOH	0	0.000	0.005	37.173	0.000	0.000	0.000	0.000	0.000
326	A	490	HOH	0	-0.009	-0.004	31.907	-0.002	-0.002	0.000	0.000	0.000
327	A	495	HOH	0	0.039	0.021	23.423	0.006	0.006	0.000	0.000	0.000
328	A	497	HOH	0	-0.003	-0.001	35.758	0.002	0.002	0.000	0.000	0.000
329	A	498	HOH	0	0.046	0.027	17.335	-0.003	-0.003	0.000	0.000	0.000
330	A	499	HOH	0	0.003	0.007	10.284	-0.098	-0.098	0.000	0.000	0.000
331	A	503	HOH	0	0.026	0.018	51.757	0.000	0.000	0.000	0.000	0.000
332	A	504	HOH	0	-0.042	-0.021	54.770	0.001	0.001	0.000	0.000	0.000
333	A	506	HOH	0	-0.040	-0.022	35.813	-0.001	-0.001	0.000	0.000	0.000
334	A	507	HOH	0	0.016	0.004	27.877	-0.001	-0.001	0.000	0.000	0.000
335	A	508	HOH	0	0.005	0.016	26.653	-0.005	-0.005	0.000	0.000	0.000
336	A	518	HOH	0	0.000	0.003	43.934	0.000	0.000	0.000	0.000	0.000
337	A	519	HOH	0	-0.030	-0.024	4.369	0.268	0.322	0.000	-0.017	-0.037
338	A	521	HOH	0	-0.022	-0.015	39.445	0.000	0.000	0.000	0.000	0.000
339	A	524	HOH	0	0.018	0.007	35.673	-0.001	-0.001	0.000	0.000	0.000
340	A	529	HOH	0	-0.055	-0.039	52.151	0.000	0.000	0.000	0.000	0.000
341	A	530	HOH	0	-0.041	-0.027	35.009	-0.001	-0.001	0.000	0.000	0.000
342	A	532	HOH	0	-0.001	-0.006	55.061	0.000	0.000	0.000	0.000	0.000
343	A	538	HOH	0	-0.040	-0.025	12.479	0.027	0.027	0.000	0.000	0.000
344	A	542	HOH	0	-0.039	-0.022	47.001	0.000	0.000	0.000	0.000	0.000
345	A	543	HOH	0	-0.040	-0.034	38.433	-0.001	-0.001	0.000	0.000	0.000
346	A	544	HOH	0	-0.045	-0.028	33.766	0.000	0.000	0.000	0.000	0.000
347	A	545	HOH	0	-0.013	-0.018	30.545	-0.002	-0.002	0.000	0.000	0.000
348	A	551	HOH	0	-0.036	-0.020	35.772	0.001	0.001	0.000	0.000	0.000
349	A	552	HOH	0	-0.035	-0.024	42.326	0.000	0.000	0.000	0.000	0.000
350	A	561	HOH	0	-0.042	-0.028	15.443	0.008	0.008	0.000	0.000	0.000
351	A	566	HOH	0	-0.047	-0.023	24.475	0.000	0.000	0.000	0.000	0.000
352	A	569	HOH	0	0.018	0.018	39.676	-0.001	-0.001	0.000	0.000	0.000
353	A	573	HOH	0	-0.042	-0.029	30.122	0.000	0.000	0.000	0.000	0.000
354	A	580	HOH	0	-0.021	-0.011	19.199	-0.013	-0.013	0.000	0.000	0.000
355	A	582	HOH	0	-0.050	-0.026	28.799	-0.001	-0.001	0.000	0.000	0.000
356	A	586	HOH	0	-0.038	-0.035	55.505	0.000	0.000	0.000	0.000	0.000
357	A	587	HOH	0	-0.011	-0.010	36.588	0.000	0.000	0.000	0.000	0.000
358	A	589	HOH	0	-0.019	-0.012	10.597	-0.019	-0.019	0.000	0.000	0.000
359	A	592	HOH	0	0.024	0.017	40.293	-0.001	-0.001	0.000	0.000	0.000
360	A	593	HOH	0	-0.028	-0.012	12.210	0.042	0.042	0.000	0.000	0.000
361	A	596	HOH	0	-0.001	0.001	52.962	0.000	0.000	0.000	0.000	0.000
362	A	608	HOH	0	-0.061	-0.042	37.816	0.001	0.001	0.000	0.000	0.000
363	A	616	HOH	0	0.008	0.007	54.475	0.000	0.000	0.000	0.000	0.000
364	A	618	HOH	0	-0.008	-0.010	40.332	0.001	0.001	0.000	0.000	0.000
365	A	619	HOH	0	-0.020	-0.021	28.469	0.000	0.000	0.000	0.000	0.000

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