FMO DATABASE

FMODB ID: X1NMZ

Calculation Name: 3S9X-A-Xray21

Preferred Name:

Target Type:

Ligand Name: chloride ion

ligand 3-letter code: CL

PDB ID: 3S9X

Chain ID: A

ChEMBL ID:

UniProt ID:

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	342
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2229308.42271
FMO2-HF: Nuclear repulsion	2148604.702238
FMO2-HF: Total energy	-80703.720473
FMO2-MP2: Total energy	-80929.005777

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:-4:LEU)

Summations of interaction energy for fragment #1(A:-4:LEU)

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.
-16.832	-64.576	93.957	-36.589	-9.624	-0.01

Interaction energy analysis for fragmet #1(A:-4:LEU)

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 : 0.064

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	-2	PHE	0	0.027	0.023	3.802	-4.085	-0.462	-0.040	-1.943	-1.640	0.000
4	A	-1	GLN	0	0.083	0.057	2.863	-3.470	-0.483	0.548	-1.383	-2.152	-0.013
5	A	0	GLY	0	0.000	-0.004	5.857	-0.544	-0.544	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.052	0.015	8.905	-0.242	-0.242	0.000	0.000	0.000	0.000
7	A	2	GLU	-1	-0.665	-0.812	10.810	0.664	0.664	0.000	0.000	0.000	0.000
8	A	3	GLU	-1	-0.806	-0.880	12.730	0.798	0.798	0.000	0.000	0.000	0.000
9	A	4	ARG	1	0.821	0.910	13.752	-0.339	-0.339	0.000	0.000	0.000	0.000
10	A	5	SER	0	0.061	0.002	13.832	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	6	GLN	0	-0.032	0.008	7.413	0.786	0.786	0.000	0.000	0.000	0.000
12	A	7	LEU	0	0.001	0.000	10.413	0.047	0.047	0.000	0.000	0.000	0.000
13	A	8	PHE	0	0.010	0.013	12.711	-0.077	-0.077	0.000	0.000	0.000	0.000
14	A	9	LEU	0	0.013	0.000	8.379	-0.120	-0.120	0.000	0.000	0.000	0.000
15	A	10	GLU	-1	-0.870	-0.929	6.327	1.900	1.900	0.000	0.000	0.000	0.000
16	A	11	GLN	0	0.045	0.041	10.111	-0.175	-0.175	0.000	0.000	0.000	0.000
17	A	12	TYR	0	0.027	0.020	12.347	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	13	LEU	0	-0.001	0.012	7.028	-0.117	-0.117	0.000	0.000	0.000	0.000
19	A	14	SER	0	-0.017	0.000	11.054	-0.123	-0.123	0.000	0.000	0.000	0.000
20	A	15	SER	0	-0.083	-0.036	12.768	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	16	VAL	0	0.020	0.021	13.351	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	17	SER	0	0.013	-0.002	14.507	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	18	ARG	1	0.920	0.950	10.114	0.401	0.401	0.000	0.000	0.000	0.000
24	A	19	GLU	-1	-0.862	-0.877	12.189	-0.411	-0.411	0.000	0.000	0.000	0.000
25	A	20	VAL	0	0.003	0.003	13.755	-0.052	-0.052	0.000	0.000	0.000	0.000
26	A	21	SER	0	0.025	0.001	9.403	-0.088	-0.088	0.000	0.000	0.000	0.000
27	A	22	GLU	-1	-0.762	-0.839	7.654	-0.915	-0.915	0.000	0.000	0.000	0.000
28	A	23	LYS	1	0.860	0.969	8.842	0.066	0.066	0.000	0.000	0.000	0.000
29	A	24	TYR	0	-0.041	-0.009	9.021	0.049	0.049	0.000	0.000	0.000	0.000
30	A	25	THR	0	-0.008	0.011	7.224	-0.236	-0.236	0.000	0.000	0.000	0.000
31	A	26	SER	0	-0.025	-0.007	8.285	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	27	PHE	0	0.024	0.012	6.497	0.170	0.170	0.000	0.000	0.000	0.000
33	A	28	SER	0	0.011	-0.009	10.548	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	29	ALA	0	-0.008	-0.009	13.046	0.043	0.043	0.000	0.000	0.000	0.000
35	A	30	ASP	-1	-0.820	-0.885	15.179	0.167	0.167	0.000	0.000	0.000	0.000
36	A	31	TYR	0	-0.056	0.008	18.916	0.000	0.000	0.000	0.000	0.000	0.000
37	A	32	PHE	0	0.044	0.012	21.412	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	33	CYS	0	-0.060	-0.036	24.887	0.005	0.005	0.000	0.000	0.000	0.000
39	A	34	ALA	0	0.045	0.014	27.091	0.009	0.009	0.000	0.000	0.000	0.000
40	A	35	ASP	-1	-0.808	-0.874	29.584	0.066	0.066	0.000	0.000	0.000	0.000
41	A	36	GLU	-1	-0.717	-0.840	29.907	0.114	0.114	0.000	0.000	0.000	0.000
42	A	37	TYR	0	-0.067	-0.015	30.764	0.002	0.002	0.000	0.000	0.000	0.000
43	A	38	ASN	0	0.052	-0.016	31.611	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	39	ALA	0	0.038	0.046	26.518	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	40	ASN	0	0.009	-0.004	27.243	0.013	0.013	0.000	0.000	0.000	0.000
46	A	41	VAL	0	-0.003	0.007	28.948	0.000	0.000	0.000	0.000	0.000	0.000
47	A	42	CYS	0	-0.004	-0.003	27.383	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	43	ALA	0	0.008	0.013	24.519	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	44	ASP	-1	-0.858	-0.920	25.789	0.084	0.084	0.000	0.000	0.000	0.000
50	A	45	LEU	0	-0.027	-0.024	28.353	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	46	ILE	0	-0.042	-0.007	22.900	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	47	LEU	0	0.017	0.023	24.085	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	48	ARG	1	0.867	0.929	25.687	-0.067	-0.067	0.000	0.000	0.000	0.000
54	A	49	GLY	0	0.005	0.018	27.607	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	50	GLU	-1	-0.767	-0.819	28.702	0.018	0.018	0.000	0.000	0.000	0.000
56	A	51	LYS	1	0.801	0.924	27.123	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	52	ARG	1	0.859	0.915	26.362	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	53	ALA	0	0.041	0.023	26.409	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	54	SER	0	-0.053	-0.010	24.828	0.012	0.012	0.000	0.000	0.000	0.000
60	A	55	CYS	0	-0.032	-0.008	27.224	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	56	SER	0	0.076	0.049	25.825	0.006	0.006	0.000	0.000	0.000	0.000
62	A	57	LEU	0	0.005	0.002	28.194	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	58	GLU	-1	-0.771	-0.879	28.145	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	59	TYR	0	0.017	0.020	28.150	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	60	TRP	0	0.020	0.006	25.215	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	61	TYR	0	-0.052	-0.037	21.983	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	62	SER	0	-0.070	-0.050	24.973	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	63	GLN	0	-0.083	-0.045	27.672	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	64	LYS	1	0.833	0.922	26.147	0.013	0.013	0.000	0.000	0.000	0.000
70	A	65	GLY	0	-0.007	0.018	23.466	0.003	0.003	0.000	0.000	0.000	0.000
71	A	66	GLU	-1	-0.923	-0.949	20.748	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	67	LEU	0	0.011	0.000	14.733	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	68	MET	0	-0.012	0.005	19.017	0.025	0.025	0.000	0.000	0.000	0.000
74	A	69	PRO	0	0.031	0.057	18.616	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	70	GLN	0	0.048	0.028	13.909	-0.050	-0.050	0.000	0.000	0.000	0.000
76	A	71	VAL	0	0.015	0.000	17.496	0.015	0.015	0.000	0.000	0.000	0.000
77	A	72	GLY	0	0.035	0.022	15.685	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	73	HIS	0	0.035	0.059	13.474	-0.099	-0.099	0.000	0.000	0.000	0.000
79	A	74	LEU	0	-0.034	-0.015	10.668	0.035	0.035	0.000	0.000	0.000	0.000
80	A	75	GLN	0	0.043	0.000	13.026	0.054	0.054	0.000	0.000	0.000	0.000
81	A	76	VAL	0	-0.049	-0.031	12.939	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	77	VAL	0	0.041	0.016	15.712	0.002	0.002	0.000	0.000	0.000	0.000
83	A	78	THR	0	0.020	0.010	18.303	0.014	0.014	0.000	0.000	0.000	0.000
84	A	79	ASN	0	0.010	0.001	20.828	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	80	TRP	0	0.049	0.017	23.532	0.016	0.016	0.000	0.000	0.000	0.000
86	A	81	ASP	-1	-0.817	-0.880	25.108	0.170	0.170	0.000	0.000	0.000	0.000
87	A	82	GLY	0	0.030	0.035	20.917	0.021	0.021	0.000	0.000	0.000	0.000
88	A	83	LYS	1	0.833	0.917	19.834	-0.186	-0.186	0.000	0.000	0.000	0.000
89	A	84	PRO	0	0.003	0.008	17.229	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	85	ILE	0	-0.015	0.015	19.454	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	86	CYS	0	-0.004	-0.011	19.968	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	87	ILE	0	0.020	0.036	13.568	0.028	0.028	0.000	0.000	0.000	0.000
93	A	88	ILE	0	-0.012	-0.005	17.381	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	89	GLU	-1	-0.742	-0.840	16.200	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	90	ILE	0	-0.020	-0.006	17.573	0.003	0.003	0.000	0.000	0.000	0.000
96	A	91	THR	0	-0.038	-0.027	19.403	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	92	SER	0	0.021	-0.003	22.184	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	93	VAL	0	0.008	0.012	21.513	0.012	0.012	0.000	0.000	0.000	0.000
99	A	94	SER	0	-0.054	0.011	24.718	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	95	LYS	1	0.925	0.948	26.964	0.088	0.088	0.000	0.000	0.000	0.000
101	A	96	CYS	0	0.027	0.030	30.671	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	97	GLN	0	-0.035	-0.038	34.034	0.005	0.005	0.000	0.000	0.000	0.000
103	A	98	TYR	0	0.023	0.028	35.988	0.001	0.001	0.000	0.000	0.000	0.000
104	A	99	ASN	0	-0.002	-0.009	37.270	0.000	0.000	0.000	0.000	0.000	0.000
105	A	100	GLN	0	0.058	0.048	38.547	0.003	0.003	0.000	0.000	0.000	0.000
106	A	101	VAL	0	-0.013	0.029	35.029	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	102	SER	0	0.023	0.017	36.945	0.003	0.003	0.000	0.000	0.000	0.000
108	A	103	GLU	-1	-0.860	-0.945	37.862	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	104	ASP	-1	-0.832	-0.906	36.500	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	105	PHE	0	-0.023	-0.012	29.493	0.001	0.001	0.000	0.000	0.000	0.000
111	A	106	ALA	0	0.055	0.035	33.492	0.004	0.004	0.000	0.000	0.000	0.000
112	A	107	ALA	0	0.004	0.001	34.981	0.005	0.005	0.000	0.000	0.000	0.000
113	A	108	SER	0	0.002	0.009	30.746	0.002	0.002	0.000	0.000	0.000	0.000
114	A	109	GLU	-1	-0.755	-0.844	30.103	0.019	0.019	0.000	0.000	0.000	0.000
115	A	110	GLY	0	0.028	0.016	31.083	0.007	0.007	0.000	0.000	0.000	0.000
116	A	111	GLU	-1	-0.717	-0.820	31.263	0.046	0.046	0.000	0.000	0.000	0.000
117	A	112	GLY	0	0.057	0.021	34.512	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	113	ASP	-1	-0.784	-0.860	38.035	0.018	0.018	0.000	0.000	0.000	0.000
119	A	114	LYS	1	0.746	0.870	35.112	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	115	SER	0	0.006	0.015	38.333	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	116	LEU	0	0.045	-0.004	39.172	0.002	0.002	0.000	0.000	0.000	0.000
122	A	117	ALA	0	0.048	0.026	40.602	0.001	0.001	0.000	0.000	0.000	0.000
123	A	118	TRP	0	-0.043	0.000	35.295	0.001	0.001	0.000	0.000	0.000	0.000
124	A	119	TRP	0	0.034	-0.008	32.948	0.002	0.002	0.000	0.000	0.000	0.000
125	A	120	GLN	0	-0.012	0.004	37.156	0.003	0.003	0.000	0.000	0.000	0.000
126	A	121	GLU	-1	-0.879	-0.912	39.562	0.019	0.019	0.000	0.000	0.000	0.000
127	A	122	ALA	0	-0.027	-0.017	35.733	0.001	0.001	0.000	0.000	0.000	0.000
128	A	123	HIS	1	0.826	0.904	31.218	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	124	ARG	1	0.895	0.960	35.707	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	125	ASN	0	-0.036	-0.031	38.231	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	126	PHE	0	-0.010	0.007	28.941	0.001	0.001	0.000	0.000	0.000	0.000
132	A	127	PHE	0	0.058	0.011	30.663	0.000	0.000	0.000	0.000	0.000	0.000
133	A	128	SER	0	-0.066	-0.043	34.696	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	129	ARG	1	0.884	0.956	35.029	-0.041	-0.041	0.000	0.000	0.000	0.000
135	A	130	GLU	-1	-0.674	-0.815	28.843	0.020	0.020	0.000	0.000	0.000	0.000
136	A	131	CYS	0	-0.051	-0.018	33.008	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	132	HIS	0	0.057	0.053	35.317	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	133	GLU	-1	-0.989	-0.991	32.259	0.040	0.040	0.000	0.000	0.000	0.000
139	A	134	LEU	0	-0.103	-0.042	29.602	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	135	GLY	0	-0.026	0.010	33.404	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	136	ILE	0	-0.067	-0.035	34.643	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	137	GLU	-1	-0.893	-0.941	38.201	0.004	0.004	0.000	0.000	0.000	0.000
143	A	138	PHE	0	0.037	0.011	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	139	ARG	1	0.853	0.901	38.298	0.018	0.018	0.000	0.000	0.000	0.000
145	A	140	GLU	-1	-0.805	-0.888	39.224	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	141	ASP	-1	-0.784	-0.858	40.012	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	142	MET	0	-0.043	0.009	34.957	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	143	LEU	0	-0.002	-0.002	32.393	0.001	0.001	0.000	0.000	0.000	0.000
149	A	144	LEU	0	0.014	0.010	31.061	0.003	0.003	0.000	0.000	0.000	0.000
150	A	145	VAL	0	-0.008	-0.004	24.630	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	146	LEU	0	-0.007	-0.004	27.727	0.009	0.009	0.000	0.000	0.000	0.000
152	A	147	GLU	-1	-0.735	-0.851	21.565	-0.039	-0.039	0.000	0.000	0.000	0.000
153	A	148	HIS	0	0.006	0.006	24.664	0.015	0.015	0.000	0.000	0.000	0.000
154	A	149	PHE	0	0.002	-0.002	21.137	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	150	LYS	1	0.895	0.962	20.245	0.073	0.073	0.000	0.000	0.000	0.000
156	A	151	VAL	0	0.024	0.020	20.601	0.001	0.001	0.000	0.000	0.000	0.000
157	A	152	VAL	0	-0.039	-0.001	15.987	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	153	TYR	0	0.036	0.025	16.922	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	154	HIS	-1	-0.792	-0.865	18.911	0.180	0.180	0.000	0.000	0.000	0.000
160	A	155	CL-	-1	-0.890	-0.934	37.543	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	156	HOH	0	-0.011	-0.009	25.765	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	158	HOH	0	-0.014	-0.018	35.046	0.001	0.001	0.000	0.000	0.000	0.000
163	A	159	HOH	0	-0.021	-0.014	29.189	0.000	0.000	0.000	0.000	0.000	0.000
164	A	160	HOH	0	-0.037	-0.026	24.721	0.004	0.004	0.000	0.000	0.000	0.000
165	A	162	HOH	0	-0.023	-0.014	16.742	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	163	HOH	0	0.005	0.009	37.574	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	164	HOH	0	-0.032	-0.020	42.304	0.001	0.001	0.000	0.000	0.000	0.000
168	A	165	HOH	0	0.044	0.037	22.542	0.003	0.003	0.000	0.000	0.000	0.000
169	A	166	HOH	0	-0.080	-0.085	28.680	0.001	0.001	0.000	0.000	0.000	0.000
170	A	167	HOH	0	-0.009	-0.002	40.205	0.001	0.001	0.000	0.000	0.000	0.000
171	A	168	HOH	0	-0.063	-0.043	17.329	0.011	0.011	0.000	0.000	0.000	0.000
172	A	169	HOH	0	-0.080	-0.053	44.201	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	HOH	0	-0.028	-0.029	22.567	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	HOH	0	-0.059	-0.066	23.777	0.000	0.000	0.000	0.000	0.000	0.000
175	A	179	HOH	0	-0.016	-0.015	17.624	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	183	HOH	0	-0.056	-0.032	44.214	0.000	0.000	0.000	0.000	0.000	0.000
177	A	184	HOH	0	0.024	0.018	16.141	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	185	HOH	0	-0.003	-0.008	25.877	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	HOH	0	0.044	0.025	14.088	0.055	0.055	0.000	0.000	0.000	0.000
180	A	191	HOH	0	-0.027	-0.022	17.564	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	193	HOH	0	-0.040	-0.029	41.247	0.000	0.000	0.000	0.000	0.000	0.000
182	A	194	HOH	0	-0.061	-0.037	32.728	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	HOH	0	-0.006	-0.012	4.787	1.734	1.789	0.000	-0.006	-0.049	0.000
184	A	196	HOH	0	-0.057	-0.046	2.783	-1.119	-0.335	0.290	-0.507	-0.567	-0.003
185	A	197	HOH	0	-0.027	-0.027	37.498	0.000	0.000	0.000	0.000	0.000	0.000
186	A	199	HOH	0	-0.022	-0.016	39.677	0.000	0.000	0.000	0.000	0.000	0.000
187	A	200	HOH	0	-0.028	-0.020	38.449	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	202	HOH	0	-0.037	-0.042	28.031	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	204	HOH	0	-0.028	-0.016	19.313	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	205	HOH	0	0.034	0.021	23.707	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	206	HOH	0	-0.017	-0.014	3.515	0.565	1.093	0.005	-0.302	-0.232	0.001
192	A	207	HOH	0	-0.042	-0.027	19.032	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	208	HOH	0	0.031	0.032	35.867	0.002	0.002	0.000	0.000	0.000	0.000
194	A	211	HOH	0	-0.068	-0.049	15.355	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	212	HOH	0	-0.031	-0.052	13.643	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	213	HOH	0	0.045	0.023	41.994	0.000	0.000	0.000	0.000	0.000	0.000
197	A	214	HOH	0	0.008	0.007	3.676	-0.452	-0.232	0.006	-0.108	-0.118	0.000
198	A	216	HOH	0	-0.044	-0.042	25.594	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	217	HOH	0	-0.013	-0.009	24.004	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	219	HOH	0	-0.023	-0.021	21.853	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	220	HOH	0	0.005	-0.007	29.203	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	221	HOH	0	-0.047	-0.034	9.613	0.042	0.042	0.000	0.000	0.000	0.000
203	A	223	HOH	0	-0.021	-0.020	26.042	0.000	0.000	0.000	0.000	0.000	0.000
204	A	224	HOH	0	-0.034	-0.022	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	227	HOH	0	0.041	0.024	18.372	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	229	HOH	0	-0.008	-0.022	6.832	0.051	0.051	0.000	0.000	0.000	0.000
207	A	230	HOH	0	-0.004	0.002	37.383	0.000	0.000	0.000	0.000	0.000	0.000
208	A	233	HOH	0	0.042	0.023	2.331	-5.332	-4.385	1.958	-1.524	-1.381	-0.020
209	A	234	HOH	0	-0.028	-0.018	12.999	0.049	0.049	0.000	0.000	0.000	0.000
210	A	236	HOH	0	-0.020	-0.021	10.974	-0.019	-0.019	0.000	0.000	0.000	0.000
211	A	237	HOH	0	0.004	0.012	33.438	0.002	0.002	0.000	0.000	0.000	0.000
212	A	240	HOH	0	-0.022	-0.022	25.783	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	241	HOH	0	-0.065	-0.046	20.407	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	242	HOH	0	-0.046	-0.034	17.529	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	243	HOH	0	-0.033	-0.025	7.753	-0.041	-0.041	0.000	0.000	0.000	0.000
216	A	244	HOH	0	0.007	0.007	15.127	0.000	0.000	0.000	0.000	0.000	0.000
217	A	246	HOH	0	-0.025	-0.019	24.379	0.004	0.004	0.000	0.000	0.000	0.000
218	A	248	HOH	0	-0.057	-0.034	10.115	-0.077	-0.077	0.000	0.000	0.000	0.000
219	A	249	HOH	0	-0.015	-0.020	41.132	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	252	HOH	0	-0.004	-0.010	21.763	0.006	0.006	0.000	0.000	0.000	0.000
221	A	253	HOH	0	-0.019	-0.019	32.962	0.000	0.000	0.000	0.000	0.000	0.000
222	A	256	HOH	0	0.038	0.022	14.689	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	257	HOH	0	-0.026	-0.018	2.598	-1.812	0.144	0.521	-1.254	-1.223	-0.011
224	A	258	HOH	0	0.002	0.026	26.686	0.002	0.002	0.000	0.000	0.000	0.000
225	A	261	HOH	0	0.005	-0.004	32.652	0.002	0.002	0.000	0.000	0.000	0.000
226	A	262	HOH	0	0.003	0.000	34.574	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	263	HOH	0	-0.063	-0.044	16.489	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	264	HOH	0	0.021	0.014	44.213	0.001	0.001	0.000	0.000	0.000	0.000
229	A	265	HOH	0	-0.005	-0.007	32.638	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	266	HOH	0	-0.005	-0.006	23.716	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	267	HOH	0	0.004	-0.004	25.289	0.001	0.001	0.000	0.000	0.000	0.000
232	A	268	HOH	0	-0.038	-0.021	22.501	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	269	HOH	0	-0.047	-0.038	35.210	0.001	0.001	0.000	0.000	0.000	0.000
234	A	270	HOH	0	-0.009	-0.010	20.266	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	273	HOH	0	0.071	0.048	9.746	0.020	0.020	0.000	0.000	0.000	0.000
236	A	274	HOH	0	-0.036	-0.027	35.981	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	HOH	0	-0.147	-0.111	11.927	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	278	HOH	0	0.026	0.017	39.987	0.000	0.000	0.000	0.000	0.000	0.000
239	A	279	HOH	0	-0.034	-0.010	30.100	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	281	HOH	0	-0.009	0.000	11.611	-0.042	-0.042	0.000	0.000	0.000	0.000
241	A	282	HOH	0	-0.070	-0.052	18.481	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	283	HOH	0	-0.022	-0.018	32.789	0.000	0.000	0.000	0.000	0.000	0.000
243	A	284	HOH	0	-0.016	-0.008	20.927	-0.010	-0.010	0.000	0.000	0.000	0.000
244	A	286	HOH	0	-0.032	-0.034	39.493	0.001	0.001	0.000	0.000	0.000	0.000
245	A	289	HOH	0	-0.019	-0.027	16.945	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	291	HOH	0	-0.051	-0.037	16.125	0.011	0.011	0.000	0.000	0.000	0.000
247	A	292	HOH	0	0.007	-0.012	32.038	0.001	0.001	0.000	0.000	0.000	0.000
248	A	294	HOH	0	-0.018	-0.078	1.410	-3.954	-62.798	90.669	-29.562	-2.262	0.036
249	A	295	HOH	0	-0.019	-0.009	13.785	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	296	HOH	0	-0.025	-0.024	32.620	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	299	HOH	0	-0.032	-0.024	17.180	0.003	0.003	0.000	0.000	0.000	0.000
252	A	300	HOH	0	-0.054	-0.041	44.685	0.000	0.000	0.000	0.000	0.000	0.000
253	A	303	HOH	0	-0.052	-0.050	29.017	0.000	0.000	0.000	0.000	0.000	0.000
254	A	304	HOH	0	0.006	0.001	24.501	0.001	0.001	0.000	0.000	0.000	0.000
255	A	306	HOH	0	-0.047	-0.030	25.896	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	307	HOH	0	-0.005	-0.011	24.052	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	309	HOH	0	-0.041	-0.046	13.156	-0.023	-0.023	0.000	0.000	0.000	0.000
258	A	310	HOH	0	-0.029	-0.025	17.082	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	311	HOH	0	-0.002	-0.015	34.712	0.002	0.002	0.000	0.000	0.000	0.000
260	A	315	HOH	0	0.011	-0.019	41.108	0.000	0.000	0.000	0.000	0.000	0.000
261	A	316	HOH	0	-0.039	-0.029	16.734	0.010	0.010	0.000	0.000	0.000	0.000
262	A	317	HOH	0	-0.027	-0.014	30.332	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	318	HOH	0	-0.042	-0.033	44.498	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	319	HOH	0	0.004	0.008	35.343	0.001	0.001	0.000	0.000	0.000	0.000
265	A	321	HOH	0	-0.059	-0.051	6.740	-0.148	-0.148	0.000	0.000	0.000	0.000
266	A	322	HOH	0	-0.034	-0.018	15.491	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	323	HOH	0	-0.041	-0.030	18.551	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	327	HOH	0	-0.063	-0.046	8.474	-0.099	-0.099	0.000	0.000	0.000	0.000
269	A	328	HOH	0	0.043	0.028	26.111	0.002	0.002	0.000	0.000	0.000	0.000
270	A	329	HOH	0	-0.003	-0.014	40.420	0.001	0.001	0.000	0.000	0.000	0.000
271	A	330	HOH	0	0.030	0.020	44.153	0.000	0.000	0.000	0.000	0.000	0.000
272	A	332	HOH	0	0.024	0.012	7.768	0.181	0.181	0.000	0.000	0.000	0.000
273	A	334	HOH	0	0.009	-0.003	15.914	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	335	HOH	0	-0.043	-0.043	39.211	0.000	0.000	0.000	0.000	0.000	0.000
275	A	336	HOH	0	-0.038	-0.024	12.340	-0.053	-0.053	0.000	0.000	0.000	0.000
276	A	337	HOH	0	0.020	0.011	30.890	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	338	HOH	0	-0.004	-0.008	35.557	0.000	0.000	0.000	0.000	0.000	0.000
278	A	342	HOH	0	-0.010	-0.021	42.693	0.000	0.000	0.000	0.000	0.000	0.000
279	A	343	HOH	0	-0.011	-0.014	19.972	0.009	0.009	0.000	0.000	0.000	0.000
280	A	345	HOH	0	-0.078	-0.067	12.113	0.001	0.001	0.000	0.000	0.000	0.000
281	A	346	HOH	0	-0.045	-0.036	20.650	0.004	0.004	0.000	0.000	0.000	0.000
282	A	348	HOH	0	-0.023	-0.022	42.181	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	349	HOH	0	-0.030	-0.024	11.415	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	356	HOH	0	-0.032	-0.019	19.224	0.000	0.000	0.000	0.000	0.000	0.000
285	A	365	HOH	0	-0.002	0.004	42.027	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	368	HOH	0	0.034	0.036	17.612	0.006	0.006	0.000	0.000	0.000	0.000
287	A	372	HOH	0	-0.031	-0.019	24.132	0.000	0.000	0.000	0.000	0.000	0.000
288	A	383	HOH	0	0.024	0.033	25.606	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	385	HOH	0	-0.005	-0.011	16.524	0.022	0.022	0.000	0.000	0.000	0.000
290	A	387	HOH	0	-0.045	-0.062	34.173	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	388	HOH	0	-0.046	-0.038	6.476	-0.164	-0.164	0.000	0.000	0.000	0.000
292	A	392	HOH	0	-0.056	-0.033	35.567	0.001	0.001	0.000	0.000	0.000	0.000
293	A	394	HOH	0	-0.030	-0.033	19.060	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	395	HOH	0	0.003	0.006	43.101	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	397	HOH	0	0.003	0.010	21.176	0.004	0.004	0.000	0.000	0.000	0.000
296	A	398	HOH	0	0.032	0.019	40.535	0.000	0.000	0.000	0.000	0.000	0.000
297	A	400	HOH	0	-0.039	-0.041	10.666	0.000	0.000	0.000	0.000	0.000	0.000
298	A	406	HOH	0	-0.027	-0.024	7.674	0.104	0.104	0.000	0.000	0.000	0.000
299	A	412	HOH	0	-0.054	-0.047	32.630	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	416	HOH	0	0.010	0.015	37.849	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	417	HOH	0	-0.001	-0.001	40.574	0.001	0.001	0.000	0.000	0.000	0.000
302	A	427	HOH	0	-0.034	-0.022	41.452	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	428	HOH	0	-0.004	-0.022	25.737	0.003	0.003	0.000	0.000	0.000	0.000
304	A	429	HOH	0	0.017	0.014	18.677	0.008	0.008	0.000	0.000	0.000	0.000
305	A	430	HOH	0	-0.033	-0.027	22.930	0.010	0.010	0.000	0.000	0.000	0.000
306	A	433	HOH	0	-0.031	-0.023	34.223	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	437	HOH	0	-0.023	-0.026	35.108	0.001	0.001	0.000	0.000	0.000	0.000
308	A	438	HOH	0	-0.038	-0.027	11.057	0.043	0.043	0.000	0.000	0.000	0.000
309	A	439	HOH	0	-0.019	-0.024	35.764	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	441	HOH	0	-0.018	-0.012	41.976	0.001	0.001	0.000	0.000	0.000	0.000
311	A	443	HOH	0	0.054	0.053	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	444	HOH	0	-0.021	-0.022	7.915	0.013	0.013	0.000	0.000	0.000	0.000
313	A	446	HOH	0	-0.048	-0.037	22.132	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	447	HOH	0	-0.041	-0.030	33.017	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	451	HOH	0	-0.053	-0.030	44.688	0.000	0.000	0.000	0.000	0.000	0.000
316	A	452	HOH	0	-0.006	-0.009	19.242	0.003	0.003	0.000	0.000	0.000	0.000
317	A	453	HOH	0	-0.024	-0.021	17.977	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	454	HOH	0	-0.013	0.010	22.170	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	455	HOH	0	-0.006	-0.012	21.639	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	456	HOH	0	-0.029	-0.027	30.232	0.000	0.000	0.000	0.000	0.000	0.000
321	A	457	HOH	0	0.036	0.031	13.258	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	458	HOH	0	-0.041	-0.028	22.227	0.004	0.004	0.000	0.000	0.000	0.000
323	A	459	HOH	0	0.029	0.019	18.390	0.002	0.002	0.000	0.000	0.000	0.000
324	A	460	HOH	0	-0.038	-0.031	36.984	0.000	0.000	0.000	0.000	0.000	0.000
325	A	461	HOH	0	-0.043	-0.028	30.715	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	462	HOH	0	0.018	0.015	38.313	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	463	HOH	0	-0.026	-0.011	42.382	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	465	HOH	0	0.039	0.042	11.297	-0.060	-0.060	0.000	0.000	0.000	0.000
329	A	466	HOH	0	-0.054	-0.038	9.102	0.015	0.015	0.000	0.000	0.000	0.000
330	A	467	HOH	0	0.021	0.004	36.177	0.000	0.000	0.000	0.000	0.000	0.000
331	A	470	HOH	0	-0.033	-0.020	38.958	0.001	0.001	0.000	0.000	0.000	0.000
332	A	472	HOH	0	-0.025	-0.033	27.073	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	473	HOH	0	-0.044	-0.030	23.523	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	475	HOH	0	-0.085	-0.088	31.713	0.002	0.002	0.000	0.000	0.000	0.000
335	A	478	HOH	0	0.004	0.004	25.102	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	479	HOH	0	-0.040	-0.026	41.216	0.000	0.000	0.000	0.000	0.000	0.000
337	A	490	HOH	0	-0.023	-0.024	31.711	0.003	0.003	0.000	0.000	0.000	0.000
338	A	492	HOH	0	-0.027	-0.014	18.405	0.009	0.009	0.000	0.000	0.000	0.000
339	A	494	HOH	0	0.024	0.040	33.367	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	500	HOH	0	-0.024	-0.019	7.009	0.150	0.150	0.000	0.000	0.000	0.000
341	A	501	HOH	0	-0.019	-0.013	38.822	0.000	0.000	0.000	0.000	0.000	0.000
342	A	502	HOH	0	-0.012	-0.021	32.837	-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:-4:LEU)