FMO DATABASE

FMODB ID: XQV6Y

Calculation Name: 4LPQ-A-Xray21

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 4LPQ

Chain ID: A

ChEMBL ID:

UniProt ID: D1BWR1

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	361
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2871873.840742
FMO2-HF: Nuclear repulsion	2779340.689401
FMO2-HF: Total energy	-92533.151341
FMO2-MP2: Total energy	-92793.947661

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:122:ACE)

Summations of interaction energy for fragment #1(A:122: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.
0.04	1.572	0.365	-0.784	-1.114	-0.003

Interaction energy analysis for fragmet #1(A:122:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.026

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	124	PRO	0	-0.031	0.026	2.796	0.066	1.598	0.365	-0.784	-1.114	-0.003
4	A	125	PRO	0	0.000	-0.002	5.888	-0.051	-0.051	0.000	0.000	0.000	0.000
5	A	126	ALA	0	0.005	-0.011	8.647	0.143	0.143	0.000	0.000	0.000	0.000
6	A	127	PRO	0	-0.026	0.000	9.884	-0.012	-0.012	0.000	0.000	0.000	0.000
7	A	128	GLN	0	0.017	0.008	13.221	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	129	TYR	0	0.015	0.003	14.921	0.022	0.022	0.000	0.000	0.000	0.000
9	A	130	PRO	0	0.024	0.020	18.893	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	131	GLN	0	-0.012	-0.005	19.888	0.012	0.012	0.000	0.000	0.000	0.000
11	A	132	ARG	1	0.817	0.876	24.077	0.070	0.070	0.000	0.000	0.000	0.000
12	A	133	GLY	0	0.039	0.025	25.189	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	134	SER	0	-0.049	-0.017	21.942	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	135	THR	0	-0.020	-0.030	22.303	0.012	0.012	0.000	0.000	0.000	0.000
15	A	136	GLY	0	0.013	-0.002	21.780	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	137	PRO	0	0.048	0.018	20.737	0.008	0.008	0.000	0.000	0.000	0.000
17	A	138	GLU	-1	-0.804	-0.890	19.184	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	139	VAL	0	-0.008	0.014	22.314	0.008	0.008	0.000	0.000	0.000	0.000
19	A	140	LEU	0	0.003	0.002	24.926	0.007	0.007	0.000	0.000	0.000	0.000
20	A	141	ALA	0	0.002	0.019	24.852	0.006	0.006	0.000	0.000	0.000	0.000
21	A	142	LEU	0	0.042	0.030	25.514	0.006	0.006	0.000	0.000	0.000	0.000
22	A	143	GLN	0	0.003	-0.009	27.332	0.005	0.005	0.000	0.000	0.000	0.000
23	A	144	GLN	0	0.044	0.038	30.186	0.000	0.000	0.000	0.000	0.000	0.000
24	A	145	ARG	1	0.846	0.929	29.254	0.004	0.004	0.000	0.000	0.000	0.000
25	A	146	LEU	0	-0.021	-0.021	30.103	0.003	0.003	0.000	0.000	0.000	0.000
26	A	147	MET	0	-0.079	-0.023	32.994	0.003	0.003	0.000	0.000	0.000	0.000
27	A	148	ASP	-1	-0.762	-0.856	34.123	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	149	LEU	0	-0.068	-0.016	32.491	0.002	0.002	0.000	0.000	0.000	0.000
29	A	150	GLY	0	-0.049	-0.008	36.532	0.001	0.001	0.000	0.000	0.000	0.000
30	A	151	TYR	0	0.003	-0.016	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	152	PHE	0	-0.047	-0.019	37.145	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	153	ILE	0	0.052	0.025	32.754	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	154	LEU	0	-0.042	-0.017	37.121	0.002	0.002	0.000	0.000	0.000	0.000
34	A	155	LYS	1	0.907	0.984	35.187	0.049	0.049	0.000	0.000	0.000	0.000
35	A	156	ALA	0	0.047	0.024	31.654	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	157	ASP	-1	-0.765	-0.886	31.461	-0.055	-0.055	0.000	0.000	0.000	0.000
37	A	158	GLY	0	0.019	0.014	27.333	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	159	ASP	-1	-0.848	-0.888	26.365	-0.095	-0.095	0.000	0.000	0.000	0.000
39	A	160	TYR	0	-0.025	-0.008	25.591	0.009	0.009	0.000	0.000	0.000	0.000
40	A	161	GLY	0	0.106	0.032	28.154	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	162	TRP	0	-0.069	-0.062	31.194	0.003	0.003	0.000	0.000	0.000	0.000
42	A	163	ALA	0	-0.013	-0.024	34.060	0.004	0.004	0.000	0.000	0.000	0.000
43	A	164	THR	0	0.099	0.015	29.084	0.005	0.005	0.000	0.000	0.000	0.000
44	A	165	GLN	0	-0.037	-0.016	29.000	0.006	0.006	0.000	0.000	0.000	0.000
45	A	166	GLN	0	-0.051	-0.008	31.932	0.007	0.007	0.000	0.000	0.000	0.000
46	A	167	ALA	0	-0.007	0.008	33.205	0.003	0.003	0.000	0.000	0.000	0.000
47	A	168	VAL	0	0.033	0.018	27.886	0.004	0.004	0.000	0.000	0.000	0.000
48	A	169	TRP	0	0.000	-0.004	30.611	0.004	0.004	0.000	0.000	0.000	0.000
49	A	170	ALA	0	-0.029	-0.015	33.131	0.003	0.003	0.000	0.000	0.000	0.000
50	A	171	PHE	0	0.001	0.002	29.535	0.003	0.003	0.000	0.000	0.000	0.000
51	A	172	GLN	0	0.022	0.011	26.963	0.001	0.001	0.000	0.000	0.000	0.000
52	A	173	LYS	1	0.757	0.895	31.870	0.029	0.029	0.000	0.000	0.000	0.000
53	A	174	ALA	0	0.003	0.018	35.425	0.003	0.003	0.000	0.000	0.000	0.000
54	A	175	ALA	0	0.040	0.035	32.184	0.003	0.003	0.000	0.000	0.000	0.000
55	A	176	GLY	0	-0.032	-0.010	33.550	0.003	0.003	0.000	0.000	0.000	0.000
56	A	177	LEU	0	-0.011	0.013	28.189	0.002	0.002	0.000	0.000	0.000	0.000
57	A	178	TYR	0	-0.003	-0.010	27.309	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	179	ARG	1	0.796	0.881	29.114	0.019	0.019	0.000	0.000	0.000	0.000
59	A	180	ASP	-1	-0.742	-0.854	25.262	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	181	GLY	0	-0.042	-0.013	27.279	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	182	VAL	0	-0.016	-0.007	21.221	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	183	VAL	0	0.003	0.019	23.113	0.011	0.011	0.000	0.000	0.000	0.000
63	A	184	GLY	0	0.080	0.031	20.043	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	185	PRO	0	0.017	-0.002	18.107	0.007	0.007	0.000	0.000	0.000	0.000
65	A	186	GLN	0	-0.014	-0.014	20.838	0.011	0.011	0.000	0.000	0.000	0.000
66	A	187	THR	0	0.035	-0.019	24.448	0.004	0.004	0.000	0.000	0.000	0.000
67	A	188	GLN	0	0.032	0.043	21.748	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	189	ALA	0	0.036	0.028	24.408	0.004	0.004	0.000	0.000	0.000	0.000
69	A	190	ALA	0	0.021	0.023	25.922	0.002	0.002	0.000	0.000	0.000	0.000
70	A	191	LEU	0	-0.018	-0.019	26.186	0.000	0.000	0.000	0.000	0.000	0.000
71	A	192	ASP	-1	-0.775	-0.859	24.994	0.016	0.016	0.000	0.000	0.000	0.000
72	A	193	ALA	0	-0.037	-0.004	28.453	0.002	0.002	0.000	0.000	0.000	0.000
73	A	194	GLY	0	0.014	0.014	31.363	0.000	0.000	0.000	0.000	0.000	0.000
74	A	195	TYR	0	0.001	0.005	32.892	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	196	ARG	1	0.854	0.925	34.767	0.001	0.001	0.000	0.000	0.000	0.000
76	A	197	PRO	0	0.017	0.034	38.145	0.002	0.002	0.000	0.000	0.000	0.000
77	A	198	THR	0	0.002	0.009	40.648	0.001	0.001	0.000	0.000	0.000	0.000
78	A	199	PRO	0	0.004	0.027	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	200	ARG	1	0.869	0.886	46.985	0.005	0.005	0.000	0.000	0.000	0.000
80	A	201	SER	0	-0.091	-0.049	50.099	0.001	0.001	0.000	0.000	0.000	0.000
81	A	202	SER	0	0.064	0.011	51.398	0.000	0.000	0.000	0.000	0.000	0.000
82	A	203	SER	0	-0.025	-0.007	53.886	0.000	0.000	0.000	0.000	0.000	0.000
83	A	204	GLY	0	0.048	0.035	55.961	0.000	0.000	0.000	0.000	0.000	0.000
84	A	205	LYS	1	0.844	0.918	52.677	0.010	0.010	0.000	0.000	0.000	0.000
85	A	206	VAL	0	-0.056	-0.026	52.059	0.000	0.000	0.000	0.000	0.000	0.000
86	A	207	VAL	0	0.029	0.011	49.041	0.000	0.000	0.000	0.000	0.000	0.000
87	A	208	GLU	-1	-0.722	-0.811	47.660	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	209	ILE	0	-0.040	-0.027	46.362	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	210	ASP	-1	-0.702	-0.809	43.283	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	211	LEU	0	-0.004	-0.030	43.827	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	212	ASP	-1	-0.880	-0.910	42.301	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	213	LYS	1	0.805	0.882	38.508	0.003	0.003	0.000	0.000	0.000	0.000
93	A	214	GLN	0	-0.019	-0.016	39.210	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	215	ILE	0	0.003	0.001	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	216	LEU	0	-0.018	-0.001	41.713	0.001	0.001	0.000	0.000	0.000	0.000
96	A	217	LEU	0	0.004	-0.008	42.266	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	218	ALA	0	-0.008	0.007	45.168	0.000	0.000	0.000	0.000	0.000	0.000
98	A	219	VAL	0	-0.004	-0.003	46.641	0.000	0.000	0.000	0.000	0.000	0.000
99	A	220	GLU	-1	-0.760	-0.857	48.881	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	221	ASP	-1	-0.849	-0.888	50.695	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	222	GLY	0	0.023	0.015	50.504	0.001	0.001	0.000	0.000	0.000	0.000
102	A	223	ARG	1	0.860	0.921	45.738	0.006	0.006	0.000	0.000	0.000	0.000
103	A	224	VAL	0	0.015	0.006	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	225	VAL	0	-0.023	-0.013	44.035	0.000	0.000	0.000	0.000	0.000	0.000
105	A	226	ARG	1	0.916	0.949	41.117	0.014	0.014	0.000	0.000	0.000	0.000
106	A	227	ILE	0	0.008	0.020	38.465	0.001	0.001	0.000	0.000	0.000	0.000
107	A	228	ILE	0	-0.027	-0.021	39.603	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	229	ASN	0	0.012	0.013	37.403	0.003	0.003	0.000	0.000	0.000	0.000
109	A	230	ALA	0	0.034	0.010	39.404	0.000	0.000	0.000	0.000	0.000	0.000
110	A	231	SER	0	0.001	-0.009	41.157	0.000	0.000	0.000	0.000	0.000	0.000
111	A	232	SER	0	-0.059	-0.028	43.239	0.000	0.000	0.000	0.000	0.000	0.000
112	A	233	GLY	0	-0.007	0.005	46.093	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	234	ASN	0	0.071	0.051	45.770	0.002	0.002	0.000	0.000	0.000	0.000
114	A	235	GLY	0	0.025	0.032	46.961	0.000	0.000	0.000	0.000	0.000	0.000
115	A	236	GLU	-1	-0.888	-0.891	46.207	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	237	THR	0	-0.027	-0.033	50.699	0.001	0.001	0.000	0.000	0.000	0.000
117	A	238	TYR	0	-0.028	-0.007	52.888	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	239	GLU	-1	-0.923	-0.961	54.979	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	240	ALA	0	0.031	0.006	57.770	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	241	LYS	1	0.918	0.950	60.094	0.016	0.016	0.000	0.000	0.000	0.000
121	A	242	GLY	0	0.054	0.018	62.844	0.001	0.001	0.000	0.000	0.000	0.000
122	A	243	ARG	1	0.859	0.952	62.861	0.014	0.014	0.000	0.000	0.000	0.000
123	A	244	THR	0	0.076	0.036	57.988	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	245	TYR	0	-0.057	-0.023	57.592	0.001	0.001	0.000	0.000	0.000	0.000
125	A	246	ARG	1	0.953	0.965	52.599	0.013	0.013	0.000	0.000	0.000	0.000
126	A	247	ALA	0	-0.028	0.025	50.818	0.001	0.001	0.000	0.000	0.000	0.000
127	A	248	THR	0	-0.032	-0.022	50.799	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	249	THR	0	0.056	0.015	50.017	0.000	0.000	0.000	0.000	0.000	0.000
129	A	250	PRO	0	-0.081	-0.024	52.113	0.001	0.001	0.000	0.000	0.000	0.000
130	A	251	ARG	1	0.910	0.950	47.267	0.009	0.009	0.000	0.000	0.000	0.000
131	A	252	GLY	0	-0.024	-0.026	53.882	0.000	0.000	0.000	0.000	0.000	0.000
132	A	253	ASP	-1	-0.775	-0.855	55.114	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	254	PHE	0	0.001	0.005	55.806	0.000	0.000	0.000	0.000	0.000	0.000
134	A	255	ALA	0	0.016	0.011	58.143	0.000	0.000	0.000	0.000	0.000	0.000
135	A	256	VAL	0	0.005	0.011	55.957	0.000	0.000	0.000	0.000	0.000	0.000
136	A	257	TYR	0	-0.036	-0.024	58.682	0.001	0.001	0.000	0.000	0.000	0.000
137	A	258	MET	0	-0.027	-0.006	60.573	0.000	0.000	0.000	0.000	0.000	0.000
138	A	259	GLN	0	0.035	0.035	57.531	0.000	0.000	0.000	0.000	0.000	0.000
139	A	260	ARG	1	0.893	0.944	57.707	0.016	0.016	0.000	0.000	0.000	0.000
140	A	261	ASP	-1	-0.780	-0.873	55.984	-0.019	-0.019	0.000	0.000	0.000	0.000
141	A	262	GLY	0	0.067	0.032	55.234	0.000	0.000	0.000	0.000	0.000	0.000
142	A	263	MET	0	-0.028	0.004	49.575	0.000	0.000	0.000	0.000	0.000	0.000
143	A	264	HIS	0	-0.026	0.001	54.648	0.001	0.001	0.000	0.000	0.000	0.000
144	A	265	SER	0	0.105	0.073	55.354	0.000	0.000	0.000	0.000	0.000	0.000
145	A	266	SER	0	-0.036	-0.021	55.233	0.001	0.001	0.000	0.000	0.000	0.000
146	A	267	THR	0	-0.013	0.007	57.200	0.000	0.000	0.000	0.000	0.000	0.000
147	A	268	LEU	0	-0.033	0.003	54.973	0.000	0.000	0.000	0.000	0.000	0.000
148	A	269	GLU	-1	-0.743	-0.870	50.514	-0.022	-0.022	0.000	0.000	0.000	0.000
149	A	270	LEU	0	0.069	0.055	50.726	0.000	0.000	0.000	0.000	0.000	0.000
150	A	271	GLY	0	0.010	0.028	50.534	0.000	0.000	0.000	0.000	0.000	0.000
151	A	272	ASP	-1	-0.771	-0.834	51.516	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	273	MET	0	-0.074	-0.023	50.666	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	274	TRP	0	0.005	-0.010	48.643	0.001	0.001	0.000	0.000	0.000	0.000
154	A	275	ARG	1	0.769	0.861	51.002	0.020	0.020	0.000	0.000	0.000	0.000
155	A	276	PRO	0	-0.005	0.005	53.042	0.001	0.001	0.000	0.000	0.000	0.000
156	A	277	LYS	1	0.884	0.911	53.711	0.015	0.015	0.000	0.000	0.000	0.000
157	A	278	TYR	0	-0.039	-0.057	54.908	0.000	0.000	0.000	0.000	0.000	0.000
158	A	279	PHE	0	0.066	0.026	52.757	0.001	0.001	0.000	0.000	0.000	0.000
159	A	280	ARG	1	0.968	0.993	57.836	0.011	0.011	0.000	0.000	0.000	0.000
160	A	281	GLY	0	0.021	0.026	59.102	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	282	GLY	0	0.022	0.002	59.015	0.000	0.000	0.000	0.000	0.000	0.000
162	A	283	TYR	0	-0.025	-0.008	54.054	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	284	ALA	0	0.009	-0.007	54.089	0.001	0.001	0.000	0.000	0.000	0.000
164	A	285	VAL	0	0.028	0.021	48.642	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	286	HIS	0	-0.002	-0.017	48.725	0.001	0.001	0.000	0.000	0.000	0.000
166	A	287	GLY	0	0.053	0.024	46.646	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	288	SER	0	-0.031	-0.007	44.853	0.000	0.000	0.000	0.000	0.000	0.000
168	A	289	SER	0	0.045	0.019	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	290	SER	0	-0.017	-0.008	40.279	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	291	ILE	0	-0.046	-0.018	39.674	0.003	0.003	0.000	0.000	0.000	0.000
171	A	292	PRO	0	0.043	0.024	37.352	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	293	THR	0	0.002	-0.022	33.095	0.004	0.004	0.000	0.000	0.000	0.000
173	A	294	TYR	0	0.051	0.066	36.545	0.003	0.003	0.000	0.000	0.000	0.000
174	A	295	PRO	0	0.012	0.008	39.401	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	296	ALA	0	0.039	0.022	42.225	0.000	0.000	0.000	0.000	0.000	0.000
176	A	297	SER	0	-0.094	-0.042	44.217	0.000	0.000	0.000	0.000	0.000	0.000
177	A	298	HIS	0	0.054	0.007	47.701	0.000	0.000	0.000	0.000	0.000	0.000
178	A	299	GLY	0	0.056	0.016	50.302	0.001	0.001	0.000	0.000	0.000	0.000
179	A	300	CYS	0	-0.121	-0.030	51.136	0.001	0.001	0.000	0.000	0.000	0.000
180	A	301	VAL	0	0.012	0.030	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	302	ARG	1	0.886	0.953	43.993	0.028	0.028	0.000	0.000	0.000	0.000
182	A	303	VAL	0	0.041	0.008	43.198	0.000	0.000	0.000	0.000	0.000	0.000
183	A	304	SER	0	0.031	0.005	40.670	0.000	0.000	0.000	0.000	0.000	0.000
184	A	305	ASN	0	0.047	-0.015	42.789	0.003	0.003	0.000	0.000	0.000	0.000
185	A	306	ALA	0	0.030	0.036	41.800	0.001	0.001	0.000	0.000	0.000	0.000
186	A	307	ALA	0	0.064	0.046	42.304	0.002	0.002	0.000	0.000	0.000	0.000
187	A	308	MET	0	-0.023	0.000	44.102	0.002	0.002	0.000	0.000	0.000	0.000
188	A	309	ASN	0	0.022	0.014	46.932	0.002	0.002	0.000	0.000	0.000	0.000
189	A	310	TRP	0	0.034	0.019	45.279	0.001	0.001	0.000	0.000	0.000	0.000
190	A	311	LEU	0	-0.002	-0.007	47.208	0.002	0.002	0.000	0.000	0.000	0.000
191	A	312	TRP	0	-0.088	-0.045	49.403	0.002	0.002	0.000	0.000	0.000	0.000
192	A	313	ASP	-1	-0.729	-0.819	50.832	-0.018	-0.018	0.000	0.000	0.000	0.000
193	A	314	SER	0	-0.028	0.013	48.313	0.000	0.000	0.000	0.000	0.000	0.000
194	A	315	TRP	0	-0.042	-0.034	48.708	0.001	0.001	0.000	0.000	0.000	0.000
195	A	316	GLY	0	0.050	0.043	50.595	0.001	0.001	0.000	0.000	0.000	0.000
196	A	317	MET	0	-0.014	-0.012	52.161	0.000	0.000	0.000	0.000	0.000	0.000
197	A	318	PRO	0	0.019	0.036	54.647	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	319	ILE	0	0.037	0.004	58.427	0.000	0.000	0.000	0.000	0.000	0.000
199	A	320	GLY	0	0.025	0.031	60.880	0.001	0.001	0.000	0.000	0.000	0.000
200	A	321	THR	0	-0.053	-0.029	54.593	0.001	0.001	0.000	0.000	0.000	0.000
201	A	322	ARG	1	0.865	0.918	55.812	0.004	0.004	0.000	0.000	0.000	0.000
202	A	323	VAL	0	-0.010	-0.014	52.299	0.000	0.000	0.000	0.000	0.000	0.000
203	A	324	LEU	0	-0.044	-0.006	51.972	0.000	0.000	0.000	0.000	0.000	0.000
204	A	325	LEU	0	-0.025	-0.009	50.195	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	326	TYR	-1	-0.732	-0.846	46.137	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	501	CL-	-1	-0.899	-0.815	32.855	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	502	CL-	-1	-0.835	-0.902	29.741	-0.087	-0.087	0.000	0.000	0.000	0.000
208	A	503	CL-	-1	-0.852	-0.873	33.072	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	504	CL-	-1	-0.817	-0.848	23.801	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	602	HOH	0	-0.023	-0.030	35.989	0.000	0.000	0.000	0.000	0.000	0.000
211	A	603	HOH	0	-0.054	-0.037	23.851	0.004	0.004	0.000	0.000	0.000	0.000
212	A	604	HOH	0	0.017	0.006	40.016	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	605	HOH	0	-0.026	-0.026	39.931	0.000	0.000	0.000	0.000	0.000	0.000
214	A	606	HOH	0	0.041	0.022	33.647	0.001	0.001	0.000	0.000	0.000	0.000
215	A	607	HOH	0	-0.010	-0.016	36.404	0.000	0.000	0.000	0.000	0.000	0.000
216	A	608	HOH	0	0.017	0.013	37.465	0.001	0.001	0.000	0.000	0.000	0.000
217	A	610	HOH	0	-0.014	-0.016	28.718	0.001	0.001	0.000	0.000	0.000	0.000
218	A	611	HOH	0	-0.042	-0.027	34.689	0.001	0.001	0.000	0.000	0.000	0.000
219	A	614	HOH	0	-0.012	-0.013	22.156	0.004	0.004	0.000	0.000	0.000	0.000
220	A	615	HOH	0	-0.025	-0.025	62.278	0.000	0.000	0.000	0.000	0.000	0.000
221	A	617	HOH	0	-0.033	-0.023	61.892	0.000	0.000	0.000	0.000	0.000	0.000
222	A	618	HOH	0	-0.066	-0.055	25.698	0.003	0.003	0.000	0.000	0.000	0.000
223	A	619	HOH	0	0.001	-0.002	42.329	0.001	0.001	0.000	0.000	0.000	0.000
224	A	620	HOH	0	-0.047	-0.024	21.748	0.003	0.003	0.000	0.000	0.000	0.000
225	A	621	HOH	0	-0.010	-0.011	39.895	0.000	0.000	0.000	0.000	0.000	0.000
226	A	622	HOH	0	-0.013	-0.011	42.765	0.000	0.000	0.000	0.000	0.000	0.000
227	A	623	HOH	0	-0.008	-0.017	41.846	0.000	0.000	0.000	0.000	0.000	0.000
228	A	625	HOH	0	0.027	0.018	34.906	0.000	0.000	0.000	0.000	0.000	0.000
229	A	626	HOH	0	0.011	0.004	54.823	0.000	0.000	0.000	0.000	0.000	0.000
230	A	628	HOH	0	-0.001	0.007	31.764	0.000	0.000	0.000	0.000	0.000	0.000
231	A	629	HOH	0	-0.010	-0.017	57.158	0.000	0.000	0.000	0.000	0.000	0.000
232	A	630	HOH	0	0.055	0.029	27.843	0.002	0.002	0.000	0.000	0.000	0.000
233	A	632	HOH	0	0.017	0.006	40.084	0.000	0.000	0.000	0.000	0.000	0.000
234	A	633	HOH	0	0.009	0.004	38.606	0.001	0.001	0.000	0.000	0.000	0.000
235	A	634	HOH	0	0.046	0.036	30.680	0.000	0.000	0.000	0.000	0.000	0.000
236	A	635	HOH	0	-0.011	-0.012	56.966	0.000	0.000	0.000	0.000	0.000	0.000
237	A	636	HOH	0	0.036	0.026	65.435	0.000	0.000	0.000	0.000	0.000	0.000
238	A	637	HOH	0	-0.014	-0.019	44.793	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	638	HOH	0	0.036	0.024	59.772	0.000	0.000	0.000	0.000	0.000	0.000
240	A	639	HOH	0	0.013	0.012	56.532	0.000	0.000	0.000	0.000	0.000	0.000
241	A	640	HOH	0	-0.033	-0.037	45.054	0.000	0.000	0.000	0.000	0.000	0.000
242	A	642	HOH	0	0.030	0.023	60.933	0.000	0.000	0.000	0.000	0.000	0.000
243	A	644	HOH	0	-0.008	-0.021	27.326	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	645	HOH	0	-0.053	-0.045	28.971	0.001	0.001	0.000	0.000	0.000	0.000
245	A	646	HOH	0	-0.037	-0.029	28.023	0.002	0.002	0.000	0.000	0.000	0.000
246	A	647	HOH	0	0.018	0.003	37.535	0.001	0.001	0.000	0.000	0.000	0.000
247	A	648	HOH	0	-0.029	-0.025	45.243	0.000	0.000	0.000	0.000	0.000	0.000
248	A	649	HOH	0	-0.040	-0.036	32.544	0.001	0.001	0.000	0.000	0.000	0.000
249	A	650	HOH	0	-0.025	-0.025	47.285	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	652	HOH	0	-0.022	-0.025	43.053	0.001	0.001	0.000	0.000	0.000	0.000
251	A	654	HOH	0	0.029	0.020	56.636	0.000	0.000	0.000	0.000	0.000	0.000
252	A	655	HOH	0	0.002	0.000	52.374	0.000	0.000	0.000	0.000	0.000	0.000
253	A	656	HOH	0	0.006	0.005	47.114	0.000	0.000	0.000	0.000	0.000	0.000
254	A	658	HOH	0	-0.029	-0.026	49.451	0.000	0.000	0.000	0.000	0.000	0.000
255	A	659	HOH	0	0.030	0.037	31.397	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	660	HOH	0	-0.005	-0.001	56.576	0.000	0.000	0.000	0.000	0.000	0.000
257	A	661	HOH	0	-0.001	-0.007	42.983	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	662	HOH	0	-0.044	-0.029	25.239	0.000	0.000	0.000	0.000	0.000	0.000
259	A	663	HOH	0	0.028	0.017	20.307	0.004	0.004	0.000	0.000	0.000	0.000
260	A	664	HOH	0	-0.049	-0.036	38.062	0.000	0.000	0.000	0.000	0.000	0.000
261	A	665	HOH	0	-0.042	-0.036	59.186	0.000	0.000	0.000	0.000	0.000	0.000
262	A	666	HOH	0	0.021	0.017	48.826	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	668	HOH	0	-0.033	-0.026	33.336	0.001	0.001	0.000	0.000	0.000	0.000
264	A	669	HOH	0	-0.046	-0.034	41.743	0.000	0.000	0.000	0.000	0.000	0.000
265	A	671	HOH	0	0.022	0.004	38.683	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	672	HOH	0	-0.040	-0.027	46.218	0.000	0.000	0.000	0.000	0.000	0.000
267	A	673	HOH	0	-0.027	-0.046	31.937	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	675	HOH	0	-0.047	-0.038	62.505	0.000	0.000	0.000	0.000	0.000	0.000
269	A	676	HOH	0	0.004	-0.005	47.011	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	679	HOH	0	0.001	0.007	58.615	0.000	0.000	0.000	0.000	0.000	0.000
271	A	680	HOH	0	-0.027	-0.018	27.565	0.001	0.001	0.000	0.000	0.000	0.000
272	A	681	HOH	0	-0.031	-0.021	35.017	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	683	HOH	0	-0.006	-0.002	41.402	0.000	0.000	0.000	0.000	0.000	0.000
274	A	686	HOH	0	-0.040	-0.032	33.268	0.000	0.000	0.000	0.000	0.000	0.000
275	A	687	HOH	0	-0.022	-0.018	59.928	0.000	0.000	0.000	0.000	0.000	0.000
276	A	688	HOH	0	-0.026	-0.021	43.119	0.000	0.000	0.000	0.000	0.000	0.000
277	A	690	HOH	0	0.038	0.035	41.387	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	691	HOH	0	-0.004	-0.013	60.381	0.000	0.000	0.000	0.000	0.000	0.000
279	A	692	HOH	0	-0.017	-0.023	34.512	0.001	0.001	0.000	0.000	0.000	0.000
280	A	695	HOH	0	0.041	0.022	50.141	0.000	0.000	0.000	0.000	0.000	0.000
281	A	696	HOH	0	-0.014	-0.023	26.834	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	698	HOH	0	-0.009	-0.016	53.146	0.000	0.000	0.000	0.000	0.000	0.000
283	A	701	HOH	0	0.008	0.002	41.320	0.001	0.001	0.000	0.000	0.000	0.000
284	A	702	HOH	0	0.002	-0.004	48.809	0.000	0.000	0.000	0.000	0.000	0.000
285	A	703	HOH	0	-0.044	-0.030	40.522	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	704	HOH	0	0.033	0.019	56.403	0.000	0.000	0.000	0.000	0.000	0.000
287	A	705	HOH	0	-0.021	-0.015	54.384	0.000	0.000	0.000	0.000	0.000	0.000
288	A	706	HOH	0	0.020	0.013	35.937	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	707	HOH	0	-0.035	-0.034	54.681	0.000	0.000	0.000	0.000	0.000	0.000
290	A	709	HOH	0	-0.025	-0.025	42.418	0.000	0.000	0.000	0.000	0.000	0.000
291	A	710	HOH	0	-0.017	-0.015	18.268	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	712	HOH	0	-0.036	-0.026	52.470	0.000	0.000	0.000	0.000	0.000	0.000
293	A	713	HOH	0	0.008	0.007	46.035	0.000	0.000	0.000	0.000	0.000	0.000
294	A	714	HOH	0	0.024	0.026	40.052	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	715	HOH	0	-0.013	-0.007	52.190	0.000	0.000	0.000	0.000	0.000	0.000
296	A	718	HOH	0	-0.028	-0.014	22.486	0.002	0.002	0.000	0.000	0.000	0.000
297	A	719	HOH	0	-0.025	-0.019	52.045	0.000	0.000	0.000	0.000	0.000	0.000
298	A	721	HOH	0	-0.042	-0.027	54.886	0.000	0.000	0.000	0.000	0.000	0.000
299	A	723	HOH	0	-0.013	-0.005	20.377	0.005	0.005	0.000	0.000	0.000	0.000
300	A	724	HOH	0	-0.035	-0.021	24.802	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	728	HOH	0	-0.041	-0.036	36.562	0.000	0.000	0.000	0.000	0.000	0.000
302	A	729	HOH	0	-0.052	-0.036	49.450	0.000	0.000	0.000	0.000	0.000	0.000
303	A	730	HOH	0	0.003	0.019	53.718	0.000	0.000	0.000	0.000	0.000	0.000
304	A	732	HOH	0	-0.031	-0.018	46.061	0.000	0.000	0.000	0.000	0.000	0.000
305	A	735	HOH	0	-0.014	-0.007	32.945	0.001	0.001	0.000	0.000	0.000	0.000
306	A	736	HOH	0	-0.033	-0.019	32.730	0.000	0.000	0.000	0.000	0.000	0.000
307	A	738	HOH	0	-0.021	-0.013	56.755	0.000	0.000	0.000	0.000	0.000	0.000
308	A	739	HOH	0	0.010	0.007	39.438	0.000	0.000	0.000	0.000	0.000	0.000
309	A	743	HOH	0	-0.045	-0.031	52.686	0.000	0.000	0.000	0.000	0.000	0.000
310	A	744	HOH	0	-0.027	-0.034	50.741	0.000	0.000	0.000	0.000	0.000	0.000
311	A	745	HOH	0	-0.046	-0.029	57.156	0.000	0.000	0.000	0.000	0.000	0.000
312	A	746	HOH	0	-0.010	-0.018	23.989	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	747	HOH	0	0.007	-0.043	31.961	0.002	0.002	0.000	0.000	0.000	0.000
314	A	748	HOH	0	-0.037	-0.030	59.062	0.000	0.000	0.000	0.000	0.000	0.000
315	A	751	HOH	0	-0.075	-0.057	39.741	0.001	0.001	0.000	0.000	0.000	0.000
316	A	754	HOH	0	0.065	0.080	20.875	0.000	0.000	0.000	0.000	0.000	0.000
317	A	756	HOH	0	0.055	0.038	33.354	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	775	HOH	0	-0.049	-0.075	19.289	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	779	HOH	0	-0.006	0.002	31.511	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	781	HOH	0	-0.036	-0.023	28.701	0.000	0.000	0.000	0.000	0.000	0.000
321	A	782	HOH	0	-0.043	-0.036	34.270	0.002	0.002	0.000	0.000	0.000	0.000
322	A	783	HOH	0	0.013	0.010	37.281	0.001	0.001	0.000	0.000	0.000	0.000
323	A	784	HOH	0	0.021	0.033	36.111	0.000	0.000	0.000	0.000	0.000	0.000
324	A	785	HOH	0	-0.032	-0.039	38.158	0.000	0.000	0.000	0.000	0.000	0.000
325	A	788	HOH	0	-0.037	-0.026	32.430	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	790	HOH	0	-0.032	-0.059	24.415	0.003	0.003	0.000	0.000	0.000	0.000
327	A	791	HOH	0	-0.044	-0.028	34.156	0.001	0.001	0.000	0.000	0.000	0.000
328	A	792	HOH	0	-0.008	-0.015	43.553	0.000	0.000	0.000	0.000	0.000	0.000
329	A	793	HOH	0	0.011	0.012	53.116	0.000	0.000	0.000	0.000	0.000	0.000
330	A	795	HOH	0	-0.057	-0.062	49.547	0.000	0.000	0.000	0.000	0.000	0.000
331	A	796	HOH	0	-0.017	-0.011	50.521	0.000	0.000	0.000	0.000	0.000	0.000
332	A	798	HOH	0	-0.015	-0.024	49.714	0.000	0.000	0.000	0.000	0.000	0.000
333	A	801	HOH	0	0.029	0.020	53.908	0.000	0.000	0.000	0.000	0.000	0.000
334	A	802	HOH	0	-0.040	-0.027	58.429	0.000	0.000	0.000	0.000	0.000	0.000
335	A	803	HOH	0	-0.050	-0.063	55.862	0.000	0.000	0.000	0.000	0.000	0.000
336	A	804	HOH	0	0.011	-0.001	50.269	0.000	0.000	0.000	0.000	0.000	0.000
337	A	807	HOH	0	-0.020	-0.015	49.008	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	808	HOH	0	-0.027	-0.025	54.109	0.000	0.000	0.000	0.000	0.000	0.000
339	A	809	HOH	0	-0.042	-0.035	55.056	0.000	0.000	0.000	0.000	0.000	0.000
340	A	811	HOH	0	-0.011	0.001	51.797	0.000	0.000	0.000	0.000	0.000	0.000
341	A	815	HOH	0	-0.002	-0.001	34.991	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	816	HOH	0	-0.050	-0.068	47.930	0.000	0.000	0.000	0.000	0.000	0.000
343	A	820	HOH	0	0.003	-0.007	51.295	0.000	0.000	0.000	0.000	0.000	0.000
344	A	821	HOH	0	-0.060	-0.056	55.451	0.000	0.000	0.000	0.000	0.000	0.000
345	A	822	HOH	0	-0.032	-0.025	56.826	0.000	0.000	0.000	0.000	0.000	0.000
346	A	824	HOH	0	-0.033	-0.019	54.837	0.000	0.000	0.000	0.000	0.000	0.000
347	A	826	HOH	0	-0.053	-0.042	28.126	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	828	HOH	0	-0.026	-0.016	53.562	0.000	0.000	0.000	0.000	0.000	0.000
349	A	838	HOH	0	-0.021	-0.021	37.200	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	839	HOH	0	-0.041	-0.025	32.739	0.001	0.001	0.000	0.000	0.000	0.000
351	A	840	HOH	0	-0.069	-0.070	22.033	-0.003	-0.003	0.000	0.000	0.000	0.000
352	A	845	HOH	0	-0.024	-0.036	53.254	0.000	0.000	0.000	0.000	0.000	0.000
353	A	848	HOH	0	0.015	0.028	43.556	0.000	0.000	0.000	0.000	0.000	0.000
354	A	851	HOH	0	-0.013	-0.028	50.258	0.000	0.000	0.000	0.000	0.000	0.000
355	A	853	HOH	0	0.027	0.028	45.253	0.000	0.000	0.000	0.000	0.000	0.000
356	A	854	HOH	0	0.011	0.022	48.994	0.000	0.000	0.000	0.000	0.000	0.000
357	A	856	HOH	0	-0.017	-0.017	22.275	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	859	HOH	0	-0.019	-0.030	35.347	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	865	HOH	0	-0.032	-0.029	22.802	0.000	0.000	0.000	0.000	0.000	0.000
360	A	870	HOH	0	0.039	0.032	26.577	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	873	HOH	0	-0.048	-0.043	54.604	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:122:ACE)