FMO DATABASE

FMODB ID: X16MZ

Calculation Name: 4BMH-A-Xray34

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4BMH

Chain ID: A

ChEMBL ID:

UniProt ID: B5HKU0

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	371
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2963876.438113
FMO2-HF: Nuclear repulsion	2872401.338675
FMO2-HF: Total energy	-91475.099438
FMO2-MP2: Total energy	-91740.109379

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:55:ACE)

Summations of interaction energy for fragment #1(A:55: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.
1.077	1.714	-0.002	-0.213	-0.421	0

Interaction energy analysis for fragmet #1(A:55:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.009

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	57	SER	0	0.021	0.034	3.838	1.480	2.117	-0.002	-0.213	-0.421
4	A	58	PRO	0	-0.006	0.003	6.063	0.233	0.233	0.000	0.000	0.000
5	A	59	ALA	0	-0.006	0.005	9.849	0.001	0.001	0.000	0.000	0.000
6	A	60	VAL	0	-0.003	0.009	12.089	0.049	0.049	0.000	0.000	0.000
7	A	61	ARG	1	0.781	0.866	14.552	0.385	0.385	0.000	0.000	0.000
8	A	62	PRO	0	0.016	0.011	17.041	0.020	0.020	0.000	0.000	0.000
9	A	63	TYR	0	0.019	0.012	19.648	-0.024	-0.024	0.000	0.000	0.000
10	A	64	ARG	1	0.883	0.933	18.708	0.266	0.266	0.000	0.000	0.000
11	A	65	PRO	0	0.040	0.011	22.599	0.000	0.000	0.000	0.000	0.000
12	A	66	ASP	-1	-0.764	-0.828	20.841	-0.213	-0.213	0.000	0.000	0.000
13	A	67	ASP	-1	-0.691	-0.803	19.221	-0.295	-0.295	0.000	0.000	0.000
14	A	68	ARG	1	0.794	0.895	22.002	0.112	0.112	0.000	0.000	0.000
15	A	69	GLU	-1	-0.896	-0.942	24.318	-0.120	-0.120	0.000	0.000	0.000
16	A	70	ALA	0	0.038	0.029	20.800	0.009	0.009	0.000	0.000	0.000
17	A	71	VAL	0	0.018	-0.007	22.819	0.004	0.004	0.000	0.000	0.000
18	A	72	GLU	-1	-0.776	-0.851	24.529	-0.095	-0.095	0.000	0.000	0.000
19	A	73	ASP	-1	-0.747	-0.833	24.127	-0.121	-0.121	0.000	0.000	0.000
20	A	74	ILE	0	-0.037	-0.013	20.568	0.007	0.007	0.000	0.000	0.000
21	A	75	CYS	0	-0.039	0.011	24.817	0.010	0.010	0.000	0.000	0.000
22	A	76	VAL	0	0.029	0.017	28.265	0.008	0.008	0.000	0.000	0.000
23	A	77	ARG	1	0.839	0.909	21.904	0.143	0.143	0.000	0.000	0.000
24	A	78	THR	0	-0.030	-0.007	25.643	0.003	0.003	0.000	0.000	0.000
25	A	79	ALA	0	0.047	0.058	28.746	0.003	0.003	0.000	0.000	0.000
26	A	80	HIS	0	0.048	0.038	32.207	0.004	0.004	0.000	0.000	0.000
27	A	81	ALA	0	-0.018	-0.005	33.732	0.001	0.001	0.000	0.000	0.000
28	A	82	GLY	0	0.021	0.030	29.899	0.001	0.001	0.000	0.000	0.000
29	A	83	ARG	1	0.878	0.939	28.761	0.059	0.059	0.000	0.000	0.000
30	A	84	ASP	-1	-0.750	-0.869	29.332	-0.081	-0.081	0.000	0.000	0.000
31	A	85	SER	0	-0.015	-0.017	30.674	0.008	0.008	0.000	0.000	0.000
32	A	86	ARG	1	0.888	0.906	27.256	0.089	0.089	0.000	0.000	0.000
33	A	87	PRO	0	-0.048	-0.019	32.884	0.004	0.004	0.000	0.000	0.000
34	A	88	HIS	0	-0.056	-0.017	35.517	0.006	0.006	0.000	0.000	0.000
35	A	89	TYR	0	-0.027	-0.018	37.093	0.002	0.002	0.000	0.000	0.000
36	A	90	GLN	0	-0.022	-0.028	38.336	-0.001	-0.001	0.000	0.000	0.000
37	A	91	ASP	-1	-0.819	-0.920	37.473	-0.062	-0.062	0.000	0.000	0.000
38	A	92	PRO	0	0.024	0.004	33.653	-0.002	-0.002	0.000	0.000	0.000
39	A	93	GLY	0	0.024	0.020	33.768	-0.005	-0.005	0.000	0.000	0.000
40	A	94	VAL	0	0.028	0.015	34.842	-0.003	-0.003	0.000	0.000	0.000
41	A	95	PHE	0	0.009	0.001	33.436	-0.001	-0.001	0.000	0.000	0.000
42	A	96	PRO	0	0.003	0.010	30.534	-0.002	-0.002	0.000	0.000	0.000
43	A	97	ALA	0	0.035	0.024	32.541	-0.003	-0.003	0.000	0.000	0.000
44	A	98	ALA	0	0.000	0.009	35.686	0.001	0.001	0.000	0.000	0.000
45	A	99	PHE	0	-0.004	-0.024	33.286	0.001	0.001	0.000	0.000	0.000
46	A	100	ALA	0	0.022	0.006	28.918	-0.006	-0.006	0.000	0.000	0.000
47	A	101	ALA	0	0.001	0.003	30.787	-0.004	-0.004	0.000	0.000	0.000
48	A	102	PRO	0	-0.016	0.004	31.952	-0.002	-0.002	0.000	0.000	0.000
49	A	103	TYR	0	-0.033	-0.047	30.702	0.003	0.003	0.000	0.000	0.000
50	A	104	VAL	0	0.011	0.007	26.748	-0.002	-0.002	0.000	0.000	0.000
51	A	105	HIS	0	-0.016	0.017	29.719	-0.003	-0.003	0.000	0.000	0.000
52	A	106	LEU	0	-0.054	-0.015	32.859	0.003	0.003	0.000	0.000	0.000
53	A	107	GLU	-1	-0.667	-0.797	32.156	-0.088	-0.088	0.000	0.000	0.000
54	A	108	PRO	0	0.041	0.037	27.723	-0.009	-0.009	0.000	0.000	0.000
55	A	109	GLU	-1	-0.787	-0.876	26.697	-0.126	-0.126	0.000	0.000	0.000
56	A	110	LEU	0	-0.059	-0.008	26.989	-0.008	-0.008	0.000	0.000	0.000
57	A	111	ALA	0	0.008	0.010	25.237	-0.001	-0.001	0.000	0.000	0.000
58	A	112	PHE	0	-0.014	-0.013	20.562	-0.012	-0.012	0.000	0.000	0.000
59	A	113	VAL	0	0.013	-0.002	17.256	0.020	0.020	0.000	0.000	0.000
60	A	114	LEU	0	-0.027	-0.011	14.026	-0.023	-0.023	0.000	0.000	0.000
61	A	115	ASP	-1	-0.728	-0.845	11.728	-0.663	-0.663	0.000	0.000	0.000
62	A	116	ASP	-1	-0.712	-0.861	11.880	-0.603	-0.603	0.000	0.000	0.000
63	A	117	GLY	0	-0.070	-0.042	7.969	-0.110	-0.110	0.000	0.000	0.000
64	A	118	ALA	0	-0.040	-0.021	8.051	-0.215	-0.215	0.000	0.000	0.000
65	A	119	GLY	0	0.010	0.022	10.413	0.128	0.128	0.000	0.000	0.000
66	A	120	GLN	0	-0.050	-0.002	13.361	0.074	0.074	0.000	0.000	0.000
67	A	121	ALA	0	-0.004	-0.002	15.174	-0.043	-0.043	0.000	0.000	0.000
68	A	122	VAL	0	0.029	0.008	14.971	0.041	0.041	0.000	0.000	0.000
69	A	123	GLY	0	0.000	-0.023	17.983	0.025	0.025	0.000	0.000	0.000
70	A	124	TYR	0	-0.046	-0.031	19.989	-0.022	-0.022	0.000	0.000	0.000
71	A	125	VAL	0	-0.016	-0.007	22.321	0.012	0.012	0.000	0.000	0.000
72	A	126	LEU	0	-0.018	0.007	24.727	-0.008	-0.008	0.000	0.000	0.000
73	A	127	GLY	0	0.018	-0.008	27.544	0.006	0.006	0.000	0.000	0.000
74	A	128	THR	0	-0.064	-0.036	31.107	0.000	0.000	0.000	0.000	0.000
75	A	129	ALA	0	0.078	0.024	33.945	0.000	0.000	0.000	0.000	0.000
76	A	130	ASP	-1	-0.773	-0.868	35.198	-0.060	-0.060	0.000	0.000	0.000
77	A	131	THR	0	0.040	0.028	38.628	-0.001	-0.001	0.000	0.000	0.000
78	A	132	PRO	0	0.016	0.014	39.963	0.001	0.001	0.000	0.000	0.000
79	A	133	ARG	1	0.864	0.908	39.149	0.069	0.069	0.000	0.000	0.000
80	A	134	PHE	0	0.032	0.020	35.361	0.001	0.001	0.000	0.000	0.000
81	A	135	VAL	0	-0.004	-0.001	39.732	0.000	0.000	0.000	0.000	0.000
82	A	136	ALA	0	-0.003	0.004	42.484	0.002	0.002	0.000	0.000	0.000
83	A	137	ASP	-1	-0.731	-0.856	40.142	-0.065	-0.065	0.000	0.000	0.000
84	A	138	TYR	0	-0.041	-0.004	37.804	0.001	0.001	0.000	0.000	0.000
85	A	139	ARG	1	0.813	0.880	40.995	0.049	0.049	0.000	0.000	0.000
86	A	140	ALA	0	0.002	0.011	44.608	0.002	0.002	0.000	0.000	0.000
87	A	141	LYS	1	0.900	0.935	40.562	0.067	0.067	0.000	0.000	0.000
88	A	142	TRP	0	-0.003	0.008	34.931	-0.002	-0.002	0.000	0.000	0.000
89	A	143	LEU	0	0.029	0.012	40.232	0.000	0.000	0.000	0.000	0.000
90	A	144	PRO	0	-0.012	0.011	42.891	0.001	0.001	0.000	0.000	0.000
91	A	145	LEU	0	-0.023	0.000	38.210	0.002	0.002	0.000	0.000	0.000
92	A	146	VAL	0	0.021	0.016	38.167	-0.001	-0.001	0.000	0.000	0.000
93	A	147	ALA	0	0.034	0.030	41.172	0.001	0.001	0.000	0.000	0.000
94	A	148	GLY	0	-0.010	0.013	44.442	0.003	0.003	0.000	0.000	0.000
95	A	149	ARG	1	0.881	0.950	37.865	0.061	0.061	0.000	0.000	0.000
96	A	150	TYR	0	-0.028	-0.025	38.054	-0.001	-0.001	0.000	0.000	0.000
97	A	151	PRO	0	0.023	0.035	43.956	-0.001	-0.001	0.000	0.000	0.000
98	A	152	GLU	-1	-0.805	-0.867	47.628	-0.041	-0.041	0.000	0.000	0.000
99	A	153	PRO	0	0.008	0.000	47.734	0.002	0.002	0.000	0.000	0.000
100	A	154	ARG	1	0.909	0.954	50.600	0.035	0.035	0.000	0.000	0.000
101	A	155	HIS	0	-0.088	-0.040	52.300	0.002	0.002	0.000	0.000	0.000
102	A	156	PRO	0	-0.007	-0.011	52.530	-0.001	-0.001	0.000	0.000	0.000
103	A	157	PRO	0	0.032	0.009	47.945	0.001	0.001	0.000	0.000	0.000
104	A	158	ARG	1	0.900	0.958	50.066	0.032	0.032	0.000	0.000	0.000
105	A	159	SER	0	0.007	0.008	46.341	0.001	0.001	0.000	0.000	0.000
106	A	160	PRO	0	0.084	0.037	42.539	-0.001	-0.001	0.000	0.000	0.000
107	A	161	ASP	-1	-0.715	-0.815	41.010	-0.053	-0.053	0.000	0.000	0.000
108	A	162	GLU	-1	-0.862	-0.919	42.933	-0.039	-0.039	0.000	0.000	0.000
109	A	163	GLU	-1	-0.878	-0.933	44.054	-0.044	-0.044	0.000	0.000	0.000
110	A	164	ILE	0	-0.010	0.002	38.302	-0.001	-0.001	0.000	0.000	0.000
111	A	165	VAL	0	-0.001	0.006	41.767	-0.002	-0.002	0.000	0.000	0.000
112	A	166	ALA	0	0.014	0.007	43.530	0.000	0.000	0.000	0.000	0.000
113	A	167	LEU	0	-0.007	0.005	40.770	0.000	0.000	0.000	0.000	0.000
114	A	168	LEU	0	0.008	0.023	39.146	-0.001	-0.001	0.000	0.000	0.000
115	A	169	HIS	0	0.015	-0.012	41.787	0.000	0.000	0.000	0.000	0.000
116	A	170	ARG	1	0.896	0.959	44.434	0.048	0.048	0.000	0.000	0.000
117	A	171	PRO	0	0.055	0.034	41.888	-0.001	-0.001	0.000	0.000	0.000
118	A	172	GLU	-1	-0.739	-0.869	43.174	-0.051	-0.051	0.000	0.000	0.000
119	A	173	ARG	1	0.764	0.876	38.426	0.068	0.068	0.000	0.000	0.000
120	A	174	MET	0	-0.032	0.002	39.054	-0.002	-0.002	0.000	0.000	0.000
121	A	175	LEU	0	-0.014	0.017	42.336	-0.001	-0.001	0.000	0.000	0.000
122	A	176	VAL	0	0.006	0.014	43.569	0.003	0.003	0.000	0.000	0.000
123	A	177	PRO	0	0.052	0.021	45.512	-0.001	-0.001	0.000	0.000	0.000
124	A	178	GLU	-1	-0.812	-0.903	45.648	-0.045	-0.045	0.000	0.000	0.000
125	A	179	VAL	0	-0.018	0.005	41.011	-0.001	-0.001	0.000	0.000	0.000
126	A	180	ALA	0	0.014	0.020	42.231	-0.003	-0.003	0.000	0.000	0.000
127	A	181	ALA	0	-0.028	-0.003	43.645	-0.001	-0.001	0.000	0.000	0.000
128	A	182	TYR	0	-0.070	-0.063	38.003	-0.001	-0.001	0.000	0.000	0.000
129	A	183	PRO	0	0.020	0.026	39.054	-0.002	-0.002	0.000	0.000	0.000
130	A	184	ALA	0	0.047	0.051	33.967	0.000	0.000	0.000	0.000	0.000
131	A	185	HIS	0	-0.008	0.020	34.385	0.000	0.000	0.000	0.000	0.000
132	A	186	LEU	0	0.006	0.002	28.663	-0.005	-0.005	0.000	0.000	0.000
133	A	187	HIS	1	0.873	0.948	29.714	0.107	0.107	0.000	0.000	0.000
134	A	188	ILE	0	-0.025	-0.018	23.492	-0.010	-0.010	0.000	0.000	0.000
135	A	189	ASP	-1	-0.713	-0.807	24.758	-0.110	-0.110	0.000	0.000	0.000
136	A	190	LEU	0	-0.010	-0.011	18.863	-0.023	-0.023	0.000	0.000	0.000
137	A	191	LEU	0	0.037	0.036	19.189	0.023	0.023	0.000	0.000	0.000
138	A	192	PRO	0	0.039	0.012	20.652	-0.011	-0.011	0.000	0.000	0.000
139	A	193	ASP	-1	-0.926	-0.954	17.432	-0.129	-0.129	0.000	0.000	0.000
140	A	194	TRP	0	-0.016	-0.010	11.147	-0.026	-0.026	0.000	0.000	0.000
141	A	195	GLN	0	-0.093	-0.045	17.623	-0.005	-0.005	0.000	0.000	0.000
142	A	196	GLY	0	-0.014	-0.017	19.716	0.004	0.004	0.000	0.000	0.000
143	A	197	ARG	1	0.841	0.921	14.367	0.207	0.207	0.000	0.000	0.000
144	A	198	GLY	0	0.026	0.018	16.432	-0.026	-0.026	0.000	0.000	0.000
145	A	199	TYR	0	0.067	0.017	11.210	0.022	0.022	0.000	0.000	0.000
146	A	200	GLY	0	0.018	0.015	17.832	-0.001	-0.001	0.000	0.000	0.000
147	A	201	ARG	1	0.871	0.920	20.875	0.139	0.139	0.000	0.000	0.000
148	A	202	ALA	0	0.028	0.027	17.270	0.006	0.006	0.000	0.000	0.000
149	A	203	LEU	0	0.006	-0.003	19.057	0.003	0.003	0.000	0.000	0.000
150	A	204	MET	0	0.013	0.013	21.019	0.012	0.012	0.000	0.000	0.000
151	A	205	GLU	-1	-0.824	-0.867	21.446	-0.165	-0.165	0.000	0.000	0.000
152	A	206	THR	0	-0.030	-0.005	20.111	0.000	0.000	0.000	0.000	0.000
153	A	207	PHE	0	0.008	0.005	22.574	0.012	0.012	0.000	0.000	0.000
154	A	208	LEU	0	-0.020	-0.012	25.670	0.012	0.012	0.000	0.000	0.000
155	A	209	ARG	1	0.927	0.939	20.291	0.205	0.205	0.000	0.000	0.000
156	A	210	ALA	0	0.039	0.029	25.819	0.008	0.008	0.000	0.000	0.000
157	A	211	LEU	0	0.010	0.002	27.567	0.010	0.010	0.000	0.000	0.000
158	A	212	HIS	0	-0.018	-0.009	30.362	0.010	0.010	0.000	0.000	0.000
159	A	213	GLU	-1	-0.912	-0.937	26.694	-0.132	-0.132	0.000	0.000	0.000
160	A	214	ARG	1	0.874	0.951	28.787	0.123	0.123	0.000	0.000	0.000
161	A	215	GLY	0	0.011	0.014	33.431	0.006	0.006	0.000	0.000	0.000
162	A	216	VAL	0	-0.030	0.011	34.558	0.006	0.006	0.000	0.000	0.000
163	A	217	ALA	0	0.028	0.028	34.720	-0.005	-0.005	0.000	0.000	0.000
164	A	218	ALA	0	0.007	0.009	36.234	0.000	0.000	0.000	0.000	0.000
165	A	219	VAL	0	-0.007	0.004	32.040	-0.001	-0.001	0.000	0.000	0.000
166	A	220	HIS	0	0.006	0.000	35.326	0.003	0.003	0.000	0.000	0.000
167	A	221	LEU	0	-0.015	0.000	31.424	-0.006	-0.006	0.000	0.000	0.000
168	A	222	SER	0	0.026	0.021	35.143	0.005	0.005	0.000	0.000	0.000
169	A	223	MET	0	-0.042	-0.001	34.416	-0.007	-0.007	0.000	0.000	0.000
170	A	224	VAL	0	0.013	0.002	35.933	0.005	0.005	0.000	0.000	0.000
171	A	225	SER	0	0.023	0.000	37.339	-0.002	-0.002	0.000	0.000	0.000
172	A	226	ALA	0	0.015	0.014	39.309	0.000	0.000	0.000	0.000	0.000
173	A	227	ASN	0	-0.018	-0.009	31.710	0.003	0.003	0.000	0.000	0.000
174	A	228	THR	0	0.070	0.017	34.674	-0.005	-0.005	0.000	0.000	0.000
175	A	229	PRO	0	-0.007	-0.006	30.439	-0.002	-0.002	0.000	0.000	0.000
176	A	230	ALA	0	0.062	0.046	30.277	-0.006	-0.006	0.000	0.000	0.000
177	A	231	ARG	1	0.873	0.927	31.357	0.058	0.058	0.000	0.000	0.000
178	A	232	ALA	0	0.004	0.004	31.458	-0.001	-0.001	0.000	0.000	0.000
179	A	233	PHE	0	-0.054	-0.014	23.929	-0.004	-0.004	0.000	0.000	0.000
180	A	234	TYR	0	0.117	0.028	28.636	-0.003	-0.003	0.000	0.000	0.000
181	A	235	ASP	-1	-0.870	-0.909	30.804	-0.066	-0.066	0.000	0.000	0.000
182	A	236	ARG	1	0.871	0.908	27.392	0.082	0.082	0.000	0.000	0.000
183	A	237	LEU	0	-0.054	-0.018	24.733	-0.005	-0.005	0.000	0.000	0.000
184	A	238	GLY	0	0.019	0.029	28.582	-0.002	-0.002	0.000	0.000	0.000
185	A	239	PHE	0	0.023	0.019	29.572	0.003	0.003	0.000	0.000	0.000
186	A	240	HIS	0	0.005	0.036	34.055	0.004	0.004	0.000	0.000	0.000
187	A	241	GLU	-1	-0.842	-0.940	37.751	-0.052	-0.052	0.000	0.000	0.000
188	A	242	ILE	0	-0.063	-0.018	39.283	0.002	0.002	0.000	0.000	0.000
189	A	243	ALA	0	0.036	0.015	42.252	0.003	0.003	0.000	0.000	0.000
190	A	244	VAL	0	-0.019	-0.005	42.782	-0.003	-0.003	0.000	0.000	0.000
191	A	245	PRO	0	0.004	0.015	44.644	0.003	0.003	0.000	0.000	0.000
192	A	246	HIS	0	0.018	0.034	47.476	0.000	0.000	0.000	0.000	0.000
193	A	247	PRO	0	-0.013	-0.005	50.250	0.001	0.001	0.000	0.000	0.000
194	A	248	GLY	0	0.071	0.015	46.686	-0.001	-0.001	0.000	0.000	0.000
195	A	249	PRO	0	0.003	0.098	42.327	0.001	0.001	0.000	0.000	0.000
196	A	250	VAL	0	0.034	0.025	39.667	-0.003	-0.003	0.000	0.000	0.000
197	A	251	THR	0	0.052	0.025	39.075	0.004	0.004	0.000	0.000	0.000
198	A	252	TYR	0	-0.016	-0.012	38.782	-0.003	-0.003	0.000	0.000	0.000
199	A	253	LEU	0	0.007	0.004	34.311	0.003	0.003	0.000	0.000	0.000
200	A	254	GLY	0	0.039	0.000	35.854	-0.003	-0.003	0.000	0.000	0.000
201	A	255	ARG	1	0.818	0.921	29.247	0.099	0.099	0.000	0.000	0.000
202	A	256	SER	0	0.042	0.018	35.583	0.000	0.000	0.000	0.000	0.000
203	A	257	THR	0	-0.048	-0.038	31.604	-0.002	-0.002	0.000	0.000	0.000
204	A	258	ALA	0	-0.007	0.009	30.728	-0.007	-0.007	0.000	0.000	0.000
205	A	259	GLU	-1	-0.923	-0.965	26.439	-0.112	-0.112	0.000	0.000	0.000
206	A	260	NME	0	-0.037	-0.006	29.490	0.007	0.007	0.000	0.000	0.000
207	A	1260	CL-	-1	-0.846	-0.884	33.857	-0.081	-0.081	0.000	0.000	0.000
208	A	2001	HOH	0	-0.034	-0.029	6.026	0.180	0.180	0.000	0.000	0.000
209	A	2002	HOH	0	-0.043	-0.030	5.521	0.169	0.169	0.000	0.000	0.000
210	A	2004	HOH	0	-0.023	-0.014	9.060	0.056	0.056	0.000	0.000	0.000
211	A	2006	HOH	0	0.005	0.005	9.459	0.055	0.055	0.000	0.000	0.000
212	A	2007	HOH	0	0.014	0.012	13.789	-0.009	-0.009	0.000	0.000	0.000
213	A	2008	HOH	0	0.016	0.011	15.470	0.006	0.006	0.000	0.000	0.000
214	A	2009	HOH	0	-0.024	-0.021	12.989	0.018	0.018	0.000	0.000	0.000
215	A	2011	HOH	0	-0.031	-0.020	18.590	-0.014	-0.014	0.000	0.000	0.000
216	A	2013	HOH	0	-0.018	-0.020	18.449	-0.016	-0.016	0.000	0.000	0.000
217	A	2015	HOH	0	-0.053	-0.040	24.197	0.004	0.004	0.000	0.000	0.000
218	A	2016	HOH	0	-0.032	-0.023	22.810	-0.004	-0.004	0.000	0.000	0.000
219	A	2017	HOH	0	0.037	0.025	28.543	-0.003	-0.003	0.000	0.000	0.000
220	A	2018	HOH	0	0.027	0.022	18.094	0.003	0.003	0.000	0.000	0.000
221	A	2019	HOH	0	0.017	0.014	24.136	0.002	0.002	0.000	0.000	0.000
222	A	2020	HOH	0	-0.008	-0.009	27.315	0.002	0.002	0.000	0.000	0.000
223	A	2021	HOH	0	0.009	-0.005	21.815	0.000	0.000	0.000	0.000	0.000
224	A	2022	HOH	0	-0.020	-0.018	21.634	0.005	0.005	0.000	0.000	0.000
225	A	2024	HOH	0	-0.048	-0.039	20.735	0.009	0.009	0.000	0.000	0.000
226	A	2025	HOH	0	0.020	0.002	18.981	-0.003	-0.003	0.000	0.000	0.000
227	A	2026	HOH	0	0.004	-0.015	34.009	-0.002	-0.002	0.000	0.000	0.000
228	A	2027	HOH	0	-0.023	-0.023	32.321	0.001	0.001	0.000	0.000	0.000
229	A	2028	HOH	0	-0.052	-0.041	26.896	0.003	0.003	0.000	0.000	0.000
230	A	2029	HOH	0	-0.044	-0.024	27.235	0.002	0.002	0.000	0.000	0.000
231	A	2033	HOH	0	-0.027	-0.021	22.195	-0.008	-0.008	0.000	0.000	0.000
232	A	2035	HOH	0	-0.008	-0.009	31.585	0.002	0.002	0.000	0.000	0.000
233	A	2036	HOH	0	-0.003	-0.006	29.279	-0.002	-0.002	0.000	0.000	0.000
234	A	2037	HOH	0	-0.015	-0.022	28.006	0.004	0.004	0.000	0.000	0.000
235	A	2038	HOH	0	-0.042	-0.031	25.115	0.003	0.003	0.000	0.000	0.000
236	A	2041	HOH	0	-0.013	-0.009	29.483	0.003	0.003	0.000	0.000	0.000
237	A	2051	HOH	0	-0.039	-0.036	26.677	-0.003	-0.003	0.000	0.000	0.000
238	A	2053	HOH	0	0.034	0.025	20.035	0.006	0.006	0.000	0.000	0.000
239	A	2062	HOH	0	-0.069	-0.056	29.370	0.003	0.003	0.000	0.000	0.000
240	A	2063	HOH	0	-0.037	-0.028	33.772	0.002	0.002	0.000	0.000	0.000
241	A	2065	HOH	0	0.021	0.011	36.351	0.001	0.001	0.000	0.000	0.000
242	A	2066	HOH	0	-0.004	-0.001	34.508	0.000	0.000	0.000	0.000	0.000
243	A	2067	HOH	0	-0.003	0.000	37.745	0.000	0.000	0.000	0.000	0.000
244	A	2068	HOH	0	0.022	0.021	38.949	-0.001	-0.001	0.000	0.000	0.000
245	A	2077	HOH	0	-0.007	-0.007	27.151	-0.005	-0.005	0.000	0.000	0.000
246	A	2078	HOH	0	-0.029	-0.026	26.533	0.001	0.001	0.000	0.000	0.000
247	A	2081	HOH	0	0.040	0.022	28.623	0.000	0.000	0.000	0.000	0.000
248	A	2082	HOH	0	-0.021	-0.017	32.688	0.002	0.002	0.000	0.000	0.000
249	A	2083	HOH	0	-0.032	-0.017	30.837	0.001	0.001	0.000	0.000	0.000
250	A	2086	HOH	0	-0.047	-0.032	36.137	-0.001	-0.001	0.000	0.000	0.000
251	A	2087	HOH	0	0.019	0.025	29.287	0.001	0.001	0.000	0.000	0.000
252	A	2090	HOH	0	-0.026	-0.019	40.284	0.001	0.001	0.000	0.000	0.000
253	A	2091	HOH	0	-0.039	-0.022	41.612	-0.001	-0.001	0.000	0.000	0.000
254	A	2097	HOH	0	-0.034	-0.030	40.014	0.001	0.001	0.000	0.000	0.000
255	A	2098	HOH	0	-0.013	-0.007	35.384	0.001	0.001	0.000	0.000	0.000
256	A	2102	HOH	0	-0.058	-0.046	33.577	0.001	0.001	0.000	0.000	0.000
257	A	2103	HOH	0	-0.004	-0.007	36.434	0.002	0.002	0.000	0.000	0.000
258	A	2108	HOH	0	-0.041	-0.033	29.560	0.002	0.002	0.000	0.000	0.000
259	A	2117	HOH	0	-0.008	-0.016	29.446	-0.003	-0.003	0.000	0.000	0.000
260	A	2118	HOH	0	0.013	-0.004	37.019	0.000	0.000	0.000	0.000	0.000
261	A	2123	HOH	0	0.000	0.004	36.040	0.002	0.002	0.000	0.000	0.000
262	A	2124	HOH	0	-0.061	-0.054	33.954	0.003	0.003	0.000	0.000	0.000
263	A	2125	HOH	0	-0.077	-0.064	33.278	0.000	0.000	0.000	0.000	0.000
264	A	2126	HOH	0	-0.038	-0.019	37.355	0.001	0.001	0.000	0.000	0.000
265	A	2127	HOH	0	-0.039	-0.026	37.196	-0.001	-0.001	0.000	0.000	0.000
266	A	2130	HOH	0	-0.042	-0.023	23.936	-0.004	-0.004	0.000	0.000	0.000
267	A	2131	HOH	0	-0.030	-0.031	25.365	0.005	0.005	0.000	0.000	0.000
268	A	2133	HOH	0	-0.034	-0.021	11.147	0.037	0.037	0.000	0.000	0.000
269	A	2138	HOH	0	-0.047	-0.031	14.307	0.013	0.013	0.000	0.000	0.000
270	A	2139	HOH	0	-0.069	-0.047	13.584	0.025	0.025	0.000	0.000	0.000
271	A	2144	HOH	0	-0.007	-0.010	13.782	0.013	0.013	0.000	0.000	0.000
272	A	2148	HOH	0	-0.082	-0.072	16.084	-0.005	-0.005	0.000	0.000	0.000
273	A	2151	HOH	0	-0.025	-0.034	19.180	0.000	0.000	0.000	0.000	0.000
274	A	2156	HOH	0	-0.021	-0.024	38.588	0.000	0.000	0.000	0.000	0.000
275	A	2159	HOH	0	-0.009	-0.005	42.513	0.001	0.001	0.000	0.000	0.000
276	A	2160	HOH	0	-0.018	-0.016	43.498	0.001	0.001	0.000	0.000	0.000
277	A	2162	HOH	0	-0.033	-0.025	45.413	0.001	0.001	0.000	0.000	0.000
278	A	2164	HOH	0	-0.040	-0.020	43.266	0.001	0.001	0.000	0.000	0.000
279	A	2165	HOH	0	0.002	0.003	38.644	0.000	0.000	0.000	0.000	0.000
280	A	2166	HOH	0	-0.009	0.002	44.629	-0.001	-0.001	0.000	0.000	0.000
281	A	2168	HOH	0	-0.018	-0.005	38.495	0.000	0.000	0.000	0.000	0.000
282	A	2170	HOH	0	-0.036	-0.026	45.979	0.000	0.000	0.000	0.000	0.000
283	A	2175	HOH	0	-0.034	-0.021	46.410	0.001	0.001	0.000	0.000	0.000
284	A	2176	HOH	0	-0.021	-0.019	43.801	0.000	0.000	0.000	0.000	0.000
285	A	2177	HOH	0	-0.025	-0.022	40.397	-0.001	-0.001	0.000	0.000	0.000
286	A	2178	HOH	0	-0.003	0.004	38.304	0.002	0.002	0.000	0.000	0.000
287	A	2180	HOH	0	0.011	0.009	40.888	-0.001	-0.001	0.000	0.000	0.000
288	A	2181	HOH	0	-0.028	-0.019	46.639	0.000	0.000	0.000	0.000	0.000
289	A	2182	HOH	0	-0.057	-0.048	47.833	0.000	0.000	0.000	0.000	0.000
290	A	2185	HOH	0	-0.047	-0.034	46.738	0.001	0.001	0.000	0.000	0.000
291	A	2188	HOH	0	-0.038	-0.029	41.350	0.000	0.000	0.000	0.000	0.000
292	A	2193	HOH	0	-0.035	-0.027	45.883	0.001	0.001	0.000	0.000	0.000
293	A	2194	HOH	0	0.011	0.011	43.861	0.000	0.000	0.000	0.000	0.000
294	A	2196	HOH	0	-0.019	-0.015	41.260	0.001	0.001	0.000	0.000	0.000
295	A	2197	HOH	0	-0.046	-0.030	39.941	0.001	0.001	0.000	0.000	0.000
296	A	2198	HOH	0	-0.013	-0.017	47.871	0.000	0.000	0.000	0.000	0.000
297	A	2199	HOH	0	-0.021	-0.027	47.386	0.000	0.000	0.000	0.000	0.000
298	A	2200	HOH	0	0.016	0.001	49.437	0.000	0.000	0.000	0.000	0.000
299	A	2201	HOH	0	-0.051	-0.027	51.299	0.001	0.001	0.000	0.000	0.000
300	A	2202	HOH	0	-0.053	-0.039	49.038	0.000	0.000	0.000	0.000	0.000
301	A	2205	HOH	0	-0.013	-0.040	43.354	0.001	0.001	0.000	0.000	0.000
302	A	2206	HOH	0	-0.013	-0.028	47.368	0.000	0.000	0.000	0.000	0.000
303	A	2207	HOH	0	-0.037	-0.030	47.304	0.001	0.001	0.000	0.000	0.000
304	A	2209	HOH	0	0.032	0.021	49.484	0.000	0.000	0.000	0.000	0.000
305	A	2210	HOH	0	-0.029	-0.021	45.355	0.001	0.001	0.000	0.000	0.000
306	A	2211	HOH	0	0.015	0.017	41.007	0.000	0.000	0.000	0.000	0.000
307	A	2213	HOH	0	-0.048	-0.045	39.464	0.000	0.000	0.000	0.000	0.000
308	A	2215	HOH	0	-0.030	-0.020	48.908	0.001	0.001	0.000	0.000	0.000
309	A	2216	HOH	0	-0.020	-0.018	44.637	0.000	0.000	0.000	0.000	0.000
310	A	2219	HOH	0	-0.019	-0.020	44.763	0.000	0.000	0.000	0.000	0.000
311	A	2220	HOH	0	-0.059	-0.045	50.140	0.000	0.000	0.000	0.000	0.000
312	A	2222	HOH	0	-0.047	-0.040	43.276	0.000	0.000	0.000	0.000	0.000
313	A	2223	HOH	0	-0.026	-0.025	43.992	0.000	0.000	0.000	0.000	0.000
314	A	2225	HOH	0	0.005	0.001	33.926	0.003	0.003	0.000	0.000	0.000
315	A	2226	HOH	0	-0.043	-0.034	32.007	0.001	0.001	0.000	0.000	0.000
316	A	2228	HOH	0	0.027	0.015	30.158	-0.001	-0.001	0.000	0.000	0.000
317	A	2229	HOH	0	0.010	-0.001	29.471	0.001	0.001	0.000	0.000	0.000
318	A	2230	HOH	0	-0.026	-0.014	27.202	-0.002	-0.002	0.000	0.000	0.000
319	A	2231	HOH	0	-0.026	-0.024	25.945	-0.006	-0.006	0.000	0.000	0.000
320	A	2232	HOH	0	0.044	0.022	19.826	-0.001	-0.001	0.000	0.000	0.000
321	A	2234	HOH	0	0.014	-0.002	18.301	0.001	0.001	0.000	0.000	0.000
322	A	2236	HOH	0	0.037	0.024	23.074	-0.006	-0.006	0.000	0.000	0.000
323	A	2238	HOH	0	-0.015	-0.010	14.697	-0.008	-0.008	0.000	0.000	0.000
324	A	2239	HOH	0	-0.030	-0.015	14.180	0.006	0.006	0.000	0.000	0.000
325	A	2240	HOH	0	-0.007	-0.007	12.643	0.026	0.026	0.000	0.000	0.000
326	A	2241	HOH	0	0.023	0.015	13.513	-0.010	-0.010	0.000	0.000	0.000
327	A	2242	HOH	0	-0.011	-0.009	18.380	0.013	0.013	0.000	0.000	0.000
328	A	2243	HOH	0	0.015	-0.005	10.861	0.048	0.048	0.000	0.000	0.000
329	A	2245	HOH	0	-0.003	0.007	28.039	-0.004	-0.004	0.000	0.000	0.000
330	A	2246	HOH	0	-0.055	-0.075	24.079	0.001	0.001	0.000	0.000	0.000
331	A	2251	HOH	0	-0.026	-0.037	23.654	-0.008	-0.008	0.000	0.000	0.000
332	A	2252	HOH	0	-0.052	-0.037	17.310	0.007	0.007	0.000	0.000	0.000
333	A	2253	HOH	0	-0.011	-0.014	28.359	-0.004	-0.004	0.000	0.000	0.000
334	A	2254	HOH	0	-0.021	-0.019	28.275	0.002	0.002	0.000	0.000	0.000
335	A	2255	HOH	0	0.018	0.021	20.843	0.003	0.003	0.000	0.000	0.000
336	A	2256	HOH	0	0.037	0.031	24.790	-0.006	-0.006	0.000	0.000	0.000
337	A	2257	HOH	0	-0.006	-0.003	28.299	0.000	0.000	0.000	0.000	0.000
338	A	2258	HOH	0	-0.030	-0.020	34.504	0.002	0.002	0.000	0.000	0.000
339	A	2259	HOH	0	-0.011	0.010	25.124	-0.005	-0.005	0.000	0.000	0.000
340	A	2260	HOH	0	-0.040	-0.022	33.576	0.000	0.000	0.000	0.000	0.000
341	A	2261	HOH	0	0.005	0.009	37.476	0.001	0.001	0.000	0.000	0.000
342	A	2262	HOH	0	-0.062	-0.055	39.047	0.001	0.001	0.000	0.000	0.000
343	A	2263	HOH	0	0.041	0.023	39.417	-0.002	-0.002	0.000	0.000	0.000
344	A	2264	HOH	0	0.010	-0.001	35.780	-0.002	-0.002	0.000	0.000	0.000
345	A	2265	HOH	0	-0.012	-0.018	38.434	0.000	0.000	0.000	0.000	0.000
346	A	2267	HOH	0	0.013	0.031	32.564	-0.003	-0.003	0.000	0.000	0.000
347	A	2268	HOH	0	0.001	-0.006	36.218	0.001	0.001	0.000	0.000	0.000
348	A	2269	HOH	0	-0.010	-0.003	41.492	0.000	0.000	0.000	0.000	0.000
349	A	2270	HOH	0	-0.034	-0.029	38.428	-0.001	-0.001	0.000	0.000	0.000
350	A	2271	HOH	0	-0.010	-0.039	44.434	-0.001	-0.001	0.000	0.000	0.000
351	A	2272	HOH	0	-0.018	-0.010	35.086	0.000	0.000	0.000	0.000	0.000
352	A	2273	HOH	0	-0.043	-0.031	28.733	0.000	0.000	0.000	0.000	0.000
353	A	2274	HOH	0	-0.034	-0.024	36.000	0.001	0.001	0.000	0.000	0.000
354	A	2275	HOH	0	-0.004	-0.001	41.223	-0.001	-0.001	0.000	0.000	0.000
355	A	2278	HOH	0	-0.001	-0.003	25.529	0.002	0.002	0.000	0.000	0.000
356	A	2279	HOH	0	-0.068	-0.086	31.261	-0.002	-0.002	0.000	0.000	0.000
357	A	2280	HOH	0	-0.035	-0.024	33.477	0.000	0.000	0.000	0.000	0.000
358	A	2283	HOH	0	0.011	0.012	26.395	-0.001	-0.001	0.000	0.000	0.000
359	A	2284	HOH	0	0.014	0.020	26.186	0.003	0.003	0.000	0.000	0.000
360	A	2285	HOH	0	0.037	0.025	29.708	-0.003	-0.003	0.000	0.000	0.000
361	A	2287	HOH	0	0.014	0.003	35.537	0.001	0.001	0.000	0.000	0.000
362	A	2288	HOH	0	-0.027	-0.017	33.403	-0.001	-0.001	0.000	0.000	0.000
363	A	2289	HOH	0	0.022	0.016	39.956	-0.001	-0.001	0.000	0.000	0.000
364	A	2290	HOH	0	-0.038	-0.026	44.468	0.001	0.001	0.000	0.000	0.000
365	A	2291	HOH	0	-0.033	-0.028	44.970	0.001	0.001	0.000	0.000	0.000
366	A	2292	HOH	0	0.020	0.011	46.841	0.000	0.000	0.000	0.000	0.000
367	A	2293	HOH	0	-0.081	-0.084	46.501	0.000	0.000	0.000	0.000	0.000
368	A	2294	HOH	0	-0.027	-0.035	44.401	0.000	0.000	0.000	0.000	0.000
369	A	2295	HOH	0	-0.015	-0.025	41.119	0.000	0.000	0.000	0.000	0.000
370	A	2296	HOH	0	-0.008	-0.021	44.166	0.001	0.001	0.000	0.000	0.000
371	A	2298	HOH	0	0.023	0.014	36.281	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:55:ACE)