FMO DATABASE

FMODB ID: P9MR2

Calculation Name: 2IBA-A-Xray32

Preferred Name:

Target Type:

Ligand Name: 8-azaxanthine

ligand 3-letter code: AZA

PDB ID: 2IBA

Chain ID: A

ChEMBL ID:

UniProt ID: Q00511

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	452
LigandCharge	NA+=1,AZA=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4608975.212915
FMO2-HF: Nuclear repulsion	4479650.024484
FMO2-HF: Total energy	-129325.188431
FMO2-MP2: Total energy	-129700.466223

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:0:ACE)

Summations of interaction energy for fragment #1(A:0: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.
1.064	1.968	-0.013	-0.418	-0.472	0

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.000

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	2	ALA	0	0.023	0.003	3.768	0.571	1.475	-0.013	-0.418	-0.472
4	A	3	VAL	0	0.001	-0.007	6.993	0.049	0.049	0.000	0.000	0.000
5	A	4	LYS	1	0.943	0.972	10.371	0.684	0.684	0.000	0.000	0.000
6	A	5	ALA	0	0.000	-0.002	12.565	0.072	0.072	0.000	0.000	0.000
7	A	6	ALA	0	-0.003	0.006	15.350	-0.025	-0.025	0.000	0.000	0.000
8	A	7	ARG	1	0.965	0.989	17.589	0.198	0.198	0.000	0.000	0.000
9	A	8	TYR	0	-0.031	-0.022	21.207	-0.002	-0.002	0.000	0.000	0.000
10	A	9	GLY	0	0.052	0.011	23.324	0.006	0.006	0.000	0.000	0.000
11	A	10	LYS	1	0.788	0.900	27.013	0.064	0.064	0.000	0.000	0.000
12	A	11	ASP	-1	-0.720	-0.865	29.706	-0.086	-0.086	0.000	0.000	0.000
13	A	12	ASN	0	-0.067	-0.039	31.610	0.006	0.006	0.000	0.000	0.000
14	A	13	VAL	0	0.016	0.015	34.383	0.005	0.005	0.000	0.000	0.000
15	A	14	ARG	1	0.893	0.954	36.989	0.040	0.040	0.000	0.000	0.000
16	A	15	VAL	0	0.011	0.009	40.238	0.002	0.002	0.000	0.000	0.000
17	A	16	TYR	0	0.047	0.023	42.954	0.000	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.819	0.906	46.714	0.035	0.035	0.000	0.000	0.000
19	A	18	VAL	0	0.001	0.000	48.792	0.000	0.000	0.000	0.000	0.000
20	A	19	HIS	0	-0.012	0.000	52.572	0.000	0.000	0.000	0.000	0.000
21	A	20	LYS	1	0.938	0.942	54.680	0.023	0.023	0.000	0.000	0.000
22	A	21	ASP	-1	-0.837	-0.907	58.243	-0.021	-0.021	0.000	0.000	0.000
23	A	22	GLU	-1	-0.953	-0.995	60.954	-0.019	-0.019	0.000	0.000	0.000
24	A	23	LYS	1	0.876	0.951	61.700	0.021	0.021	0.000	0.000	0.000
25	A	24	THR	0	0.010	-0.009	63.878	0.000	0.000	0.000	0.000	0.000
26	A	25	GLY	0	0.039	0.038	64.324	0.000	0.000	0.000	0.000	0.000
27	A	26	VAL	0	-0.028	0.003	60.326	0.000	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.034	-0.031	57.653	0.000	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.011	0.006	53.802	0.000	0.000	0.000	0.000	0.000
30	A	29	VAL	0	-0.027	0.005	51.824	0.000	0.000	0.000	0.000	0.000
31	A	30	TYR	0	0.035	0.015	47.558	0.000	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.804	-0.897	45.031	-0.037	-0.037	0.000	0.000	0.000
33	A	32	MET	0	0.005	0.008	41.445	-0.001	-0.001	0.000	0.000	0.000
34	A	33	THR	0	-0.035	0.013	36.929	0.003	0.003	0.000	0.000	0.000
35	A	34	VAL	0	0.023	0.019	35.238	-0.002	-0.002	0.000	0.000	0.000
36	A	35	CYS	0	-0.012	0.014	30.286	-0.002	-0.002	0.000	0.000	0.000
37	A	36	VAL	0	-0.013	-0.001	29.861	0.000	0.000	0.000	0.000	0.000
38	A	37	LEU	0	-0.030	-0.015	25.109	-0.003	-0.003	0.000	0.000	0.000
39	A	38	LEU	0	-0.012	-0.013	25.045	0.002	0.002	0.000	0.000	0.000
40	A	39	GLU	-1	-0.795	-0.878	21.281	-0.206	-0.206	0.000	0.000	0.000
41	A	40	GLY	0	-0.003	-0.018	20.614	0.020	0.020	0.000	0.000	0.000
42	A	41	GLU	-1	-0.827	-0.867	18.636	-0.135	-0.135	0.000	0.000	0.000
43	A	42	ILE	0	0.017	0.005	17.893	0.021	0.021	0.000	0.000	0.000
44	A	43	GLU	-1	-0.818	-0.897	12.714	-0.236	-0.236	0.000	0.000	0.000
45	A	44	THR	0	-0.019	-0.018	13.698	-0.019	-0.019	0.000	0.000	0.000
46	A	45	SER	0	-0.039	-0.012	14.883	0.025	0.025	0.000	0.000	0.000
47	A	46	TYR	0	-0.043	-0.025	13.113	0.010	0.010	0.000	0.000	0.000
48	A	47	THR	0	-0.046	-0.050	9.495	0.029	0.029	0.000	0.000	0.000
49	A	48	LYS	1	0.896	0.938	10.072	-0.056	-0.056	0.000	0.000	0.000
50	A	49	ALA	0	0.013	0.028	13.843	0.023	0.023	0.000	0.000	0.000
51	A	50	ASP	-1	-0.763	-0.846	16.930	-0.040	-0.040	0.000	0.000	0.000
52	A	51	ASN	0	0.017	-0.025	18.786	-0.025	-0.025	0.000	0.000	0.000
53	A	52	SER	0	-0.065	-0.019	21.708	-0.004	-0.004	0.000	0.000	0.000
54	A	53	VAL	0	0.046	0.032	19.103	0.000	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.033	-0.005	20.656	-0.009	-0.009	0.000	0.000	0.000
56	A	55	VAL	0	0.015	0.033	23.820	0.011	0.011	0.000	0.000	0.000
57	A	56	ALA	0	0.054	0.032	26.865	-0.007	-0.007	0.000	0.000	0.000
58	A	57	THR	0	0.106	0.037	26.382	0.005	0.005	0.000	0.000	0.000
59	A	58	ASP	-1	-0.879	-0.932	28.993	-0.041	-0.041	0.000	0.000	0.000
60	A	59	SER	0	0.066	0.028	31.269	0.003	0.003	0.000	0.000	0.000
61	A	60	ILE	0	0.005	0.032	27.771	0.002	0.002	0.000	0.000	0.000
62	A	61	LYS	1	0.913	0.958	32.348	0.044	0.044	0.000	0.000	0.000
63	A	62	ASN	0	-0.001	-0.002	35.021	0.002	0.002	0.000	0.000	0.000
64	A	63	THR	0	-0.005	-0.013	34.798	0.003	0.003	0.000	0.000	0.000
65	A	64	ILE	0	0.020	0.034	34.129	0.001	0.001	0.000	0.000	0.000
66	A	65	TYR	0	-0.040	-0.058	37.883	0.002	0.002	0.000	0.000	0.000
67	A	66	ILE	0	0.009	0.005	39.184	0.002	0.002	0.000	0.000	0.000
68	A	67	THR	0	0.014	0.001	38.726	0.002	0.002	0.000	0.000	0.000
69	A	68	ALA	0	0.024	0.015	41.365	0.001	0.001	0.000	0.000	0.000
70	A	69	LYS	1	0.920	0.965	43.623	0.029	0.029	0.000	0.000	0.000
71	A	70	GLN	0	-0.038	-0.031	43.767	0.000	0.000	0.000	0.000	0.000
72	A	71	ASN	0	-0.016	0.000	43.076	0.001	0.001	0.000	0.000	0.000
73	A	72	PRO	0	0.006	0.005	46.123	0.000	0.000	0.000	0.000	0.000
74	A	73	VAL	0	0.011	-0.001	44.142	-0.002	-0.002	0.000	0.000	0.000
75	A	74	THR	0	0.055	0.086	45.126	-0.002	-0.002	0.000	0.000	0.000
76	A	75	PRO	0	0.065	0.029	45.836	0.001	0.001	0.000	0.000	0.000
77	A	76	PRO	0	0.043	0.009	41.681	-0.001	-0.001	0.000	0.000	0.000
78	A	77	GLU	-1	-0.685	-0.817	40.624	-0.054	-0.054	0.000	0.000	0.000
79	A	78	LEU	0	-0.006	0.009	40.646	-0.002	-0.002	0.000	0.000	0.000
80	A	79	PHE	0	-0.001	0.004	39.948	-0.001	-0.001	0.000	0.000	0.000
81	A	80	GLY	0	0.040	0.008	37.740	-0.001	-0.001	0.000	0.000	0.000
82	A	81	SER	0	0.022	0.010	36.602	-0.004	-0.004	0.000	0.000	0.000
83	A	82	ILE	0	-0.052	-0.018	37.343	-0.001	-0.001	0.000	0.000	0.000
84	A	83	LEU	0	-0.007	0.001	35.041	0.000	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.021	-0.007	33.035	-0.002	-0.002	0.000	0.000	0.000
86	A	85	THR	0	-0.001	-0.008	32.784	-0.004	-0.004	0.000	0.000	0.000
87	A	86	HIS	0	-0.057	-0.003	34.077	0.004	0.004	0.000	0.000	0.000
88	A	87	PHE	0	-0.037	-0.032	29.915	0.001	0.001	0.000	0.000	0.000
89	A	88	ILE	0	0.115	0.058	28.683	-0.001	-0.001	0.000	0.000	0.000
90	A	89	GLU	-1	-0.651	-0.786	30.679	-0.052	-0.052	0.000	0.000	0.000
91	A	90	LYS	1	0.969	1.029	32.999	0.045	0.045	0.000	0.000	0.000
92	A	91	TYR	0	0.125	0.143	27.960	0.005	0.005	0.000	0.000	0.000
93	A	92	ASN	0	0.194	0.097	28.006	-0.005	-0.005	0.000	0.000	0.000
94	A	93	HIS	0	0.222	0.159	22.377	0.001	0.001	0.000	0.000	0.000
95	A	94	ILE	0	0.109	0.137	23.341	-0.015	-0.015	0.000	0.000	0.000
96	A	95	HIS	1	0.885	0.857	22.310	0.120	0.120	0.000	0.000	0.000
97	A	96	ALA	0	0.041	0.064	25.082	0.002	0.002	0.000	0.000	0.000
98	A	97	ALA	0	-0.012	0.009	26.504	-0.002	-0.002	0.000	0.000	0.000
99	A	98	HIS	1	0.730	0.808	24.852	0.137	0.137	0.000	0.000	0.000
100	A	99	VAL	0	0.004	0.004	29.501	0.001	0.001	0.000	0.000	0.000
101	A	100	ASN	0	-0.005	0.002	32.535	0.003	0.003	0.000	0.000	0.000
102	A	101	ILE	0	0.003	-0.005	34.286	0.003	0.003	0.000	0.000	0.000
103	A	102	VAL	0	0.040	0.038	37.495	0.000	0.000	0.000	0.000	0.000
104	A	103	CYS	0	-0.030	-0.019	40.044	0.002	0.002	0.000	0.000	0.000
105	A	104	HIS	0	0.045	0.019	41.633	0.001	0.001	0.000	0.000	0.000
106	A	105	ARG	1	0.877	0.942	46.080	0.037	0.037	0.000	0.000	0.000
107	A	106	TRP	0	-0.065	-0.029	49.183	0.001	0.001	0.000	0.000	0.000
108	A	107	THR	0	0.003	-0.017	52.450	0.000	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.830	0.915	55.547	0.026	0.026	0.000	0.000	0.000
110	A	109	MET	0	-0.001	-0.002	58.763	0.000	0.000	0.000	0.000	0.000
111	A	110	ASP	-1	-0.842	-0.898	61.399	-0.023	-0.023	0.000	0.000	0.000
112	A	111	ILE	0	-0.041	-0.034	64.592	0.000	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.912	-0.960	67.507	-0.017	-0.017	0.000	0.000	0.000
114	A	113	GLY	0	-0.025	-0.011	69.232	0.000	0.000	0.000	0.000	0.000
115	A	114	LYS	1	0.933	0.975	68.606	0.017	0.017	0.000	0.000	0.000
116	A	115	PRO	0	0.059	0.027	63.496	0.000	0.000	0.000	0.000	0.000
117	A	116	HIS	0	0.020	0.018	62.965	0.000	0.000	0.000	0.000	0.000
118	A	117	PRO	0	0.038	0.013	62.388	-0.001	-0.001	0.000	0.000	0.000
119	A	118	HIS	0	-0.083	-0.062	59.757	0.000	0.000	0.000	0.000	0.000
120	A	119	SER	0	0.052	0.036	59.361	0.000	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.034	-0.026	55.375	0.000	0.000	0.000	0.000	0.000
122	A	121	ILE	0	0.036	0.019	56.166	0.000	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.865	0.925	47.361	0.035	0.035	0.000	0.000	0.000
124	A	123	ASP	-1	-0.789	-0.850	52.972	-0.032	-0.032	0.000	0.000	0.000
125	A	124	SER	0	-0.002	-0.016	50.754	0.000	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.833	-0.928	45.519	-0.040	-0.040	0.000	0.000	0.000
127	A	126	GLU	-1	-0.779	-0.835	45.857	-0.043	-0.043	0.000	0.000	0.000
128	A	127	LYS	1	0.749	0.872	42.132	0.046	0.046	0.000	0.000	0.000
129	A	128	ARG	1	0.833	0.915	44.091	0.046	0.046	0.000	0.000	0.000
130	A	129	ASN	0	-0.004	-0.014	38.615	0.001	0.001	0.000	0.000	0.000
131	A	130	VAL	0	-0.042	-0.017	37.869	0.001	0.001	0.000	0.000	0.000
132	A	131	GLN	0	-0.039	-0.016	30.439	0.002	0.002	0.000	0.000	0.000
133	A	132	VAL	0	0.008	-0.001	34.176	0.002	0.002	0.000	0.000	0.000
134	A	133	ASP	-1	-0.794	-0.848	29.647	-0.116	-0.116	0.000	0.000	0.000
135	A	134	VAL	0	0.021	0.010	30.944	0.004	0.004	0.000	0.000	0.000
136	A	135	VAL	0	0.037	0.013	26.769	-0.007	-0.007	0.000	0.000	0.000
137	A	136	GLU	-1	-0.551	-0.755	27.969	-0.080	-0.080	0.000	0.000	0.000
138	A	137	GLY	0	-0.011	-0.010	28.781	-0.006	-0.006	0.000	0.000	0.000
139	A	138	LYS	1	0.899	0.942	26.498	0.117	0.117	0.000	0.000	0.000
140	A	139	GLY	0	0.052	0.053	31.665	0.000	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.049	-0.033	33.283	-0.004	-0.004	0.000	0.000	0.000
142	A	141	ASP	-1	-0.795	-0.880	32.179	-0.088	-0.088	0.000	0.000	0.000
143	A	142	ILE	0	-0.022	-0.019	34.589	-0.002	-0.002	0.000	0.000	0.000
144	A	143	LYS	1	0.961	0.995	32.948	0.095	0.095	0.000	0.000	0.000
145	A	144	SER	0	-0.002	-0.026	37.391	-0.001	-0.001	0.000	0.000	0.000
146	A	145	SER	0	0.023	0.014	38.879	0.000	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.039	-0.003	41.437	0.002	0.002	0.000	0.000	0.000
148	A	147	SER	0	0.053	0.033	40.540	-0.001	-0.001	0.000	0.000	0.000
149	A	148	GLY	0	0.068	0.035	43.088	0.002	0.002	0.000	0.000	0.000
150	A	149	LEU	0	-0.055	-0.003	44.974	0.002	0.002	0.000	0.000	0.000
151	A	150	THR	0	-0.004	-0.014	47.814	-0.001	-0.001	0.000	0.000	0.000
152	A	151	VAL	0	-0.027	0.002	49.781	0.002	0.002	0.000	0.000	0.000
153	A	152	LEU	0	0.007	0.001	52.196	-0.001	-0.001	0.000	0.000	0.000
154	A	153	LYS	1	0.799	0.918	54.874	0.032	0.032	0.000	0.000	0.000
155	A	154	SER	0	0.036	0.003	57.381	-0.001	-0.001	0.000	0.000	0.000
156	A	155	THR	0	0.067	0.026	60.041	0.001	0.001	0.000	0.000	0.000
157	A	156	ASN	0	-0.050	-0.023	59.781	0.000	0.000	0.000	0.000	0.000
158	A	157	SER	0	-0.035	-0.016	54.740	-0.001	-0.001	0.000	0.000	0.000
159	A	158	GLN	0	0.045	0.055	56.498	0.001	0.001	0.000	0.000	0.000
160	A	159	PHE	0	-0.024	-0.025	49.286	-0.002	-0.002	0.000	0.000	0.000
161	A	160	TRP	0	-0.001	-0.002	54.829	0.000	0.000	0.000	0.000	0.000
162	A	161	GLY	0	-0.005	0.002	54.936	-0.001	-0.001	0.000	0.000	0.000
163	A	162	PHE	0	-0.034	0.002	50.082	-0.001	-0.001	0.000	0.000	0.000
164	A	163	LEU	0	0.023	0.004	46.676	0.001	0.001	0.000	0.000	0.000
165	A	164	ARG	1	0.847	0.925	50.363	0.029	0.029	0.000	0.000	0.000
166	A	165	ASP	-1	-0.788	-0.885	47.126	-0.037	-0.037	0.000	0.000	0.000
167	A	166	GLU	-1	-0.897	-0.950	47.762	-0.032	-0.032	0.000	0.000	0.000
168	A	167	TYR	0	-0.022	0.022	44.178	0.000	0.000	0.000	0.000	0.000
169	A	168	THR	0	-0.058	-0.015	48.083	-0.001	-0.001	0.000	0.000	0.000
170	A	169	THR	0	-0.016	-0.026	50.534	0.001	0.001	0.000	0.000	0.000
171	A	170	LEU	0	-0.045	-0.003	50.450	0.001	0.001	0.000	0.000	0.000
172	A	171	LYS	1	0.978	0.981	53.181	0.025	0.025	0.000	0.000	0.000
173	A	172	GLU	-1	-0.846	-0.906	56.069	-0.029	-0.029	0.000	0.000	0.000
174	A	173	THR	0	-0.038	-0.025	56.348	0.001	0.001	0.000	0.000	0.000
175	A	174	TRP	0	0.038	-0.001	58.433	-0.001	-0.001	0.000	0.000	0.000
176	A	175	ASP	-1	-0.811	-0.886	60.344	-0.025	-0.025	0.000	0.000	0.000
177	A	176	ARG	1	0.795	0.890	51.114	0.036	0.036	0.000	0.000	0.000
178	A	177	ILE	0	0.029	0.031	54.904	0.000	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.029	-0.001	50.390	-0.001	-0.001	0.000	0.000	0.000
180	A	179	SER	0	-0.035	-0.028	51.490	0.001	0.001	0.000	0.000	0.000
181	A	180	THR	0	0.002	-0.028	46.255	-0.002	-0.002	0.000	0.000	0.000
182	A	181	ASP	-1	-0.800	-0.884	44.260	-0.044	-0.044	0.000	0.000	0.000
183	A	182	VAL	0	-0.017	-0.031	44.453	-0.003	-0.003	0.000	0.000	0.000
184	A	183	ASP	-1	-0.862	-0.924	38.849	-0.067	-0.067	0.000	0.000	0.000
185	A	184	ALA	0	0.006	0.001	41.960	-0.001	-0.001	0.000	0.000	0.000
186	A	185	THR	0	-0.009	-0.027	37.021	0.000	0.000	0.000	0.000	0.000
187	A	186	TRP	0	-0.011	-0.010	40.423	0.001	0.001	0.000	0.000	0.000
188	A	187	GLN	0	0.010	0.005	33.596	-0.001	-0.001	0.000	0.000	0.000
189	A	188	TRP	0	-0.080	-0.048	39.065	0.005	0.005	0.000	0.000	0.000
190	A	189	LYS	1	0.865	0.930	38.649	0.052	0.052	0.000	0.000	0.000
191	A	190	ASN	0	0.003	0.012	34.344	0.005	0.005	0.000	0.000	0.000
192	A	191	PHE	0	-0.051	-0.017	37.692	0.005	0.005	0.000	0.000	0.000
193	A	192	SER	0	0.026	-0.001	37.421	-0.003	-0.003	0.000	0.000	0.000
194	A	193	GLY	0	0.035	0.014	37.628	-0.002	-0.002	0.000	0.000	0.000
195	A	194	LEU	0	0.018	-0.011	38.827	0.002	0.002	0.000	0.000	0.000
196	A	195	GLN	0	-0.028	0.017	41.056	0.001	0.001	0.000	0.000	0.000
197	A	196	GLU	-1	-0.717	-0.837	41.982	-0.051	-0.051	0.000	0.000	0.000
198	A	197	VAL	0	0.024	0.040	40.020	0.002	0.002	0.000	0.000	0.000
199	A	198	ARG	1	0.918	0.934	43.298	0.043	0.043	0.000	0.000	0.000
200	A	199	SER	0	-0.100	-0.058	46.304	0.002	0.002	0.000	0.000	0.000
201	A	200	HIS	0	0.086	0.050	45.106	0.003	0.003	0.000	0.000	0.000
202	A	201	VAL	0	0.048	0.032	46.869	0.000	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.020	0.024	48.450	0.000	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.889	0.939	48.214	0.040	0.040	0.000	0.000	0.000
205	A	204	PHE	0	0.001	0.034	43.335	0.000	0.000	0.000	0.000	0.000
206	A	205	ASP	-1	-0.685	-0.834	47.346	-0.040	-0.040	0.000	0.000	0.000
207	A	206	ALA	0	0.005	0.012	49.907	0.000	0.000	0.000	0.000	0.000
208	A	207	THR	0	0.004	-0.022	46.702	0.001	0.001	0.000	0.000	0.000
209	A	208	TRP	0	-0.027	-0.002	46.199	0.000	0.000	0.000	0.000	0.000
210	A	209	ALA	0	0.016	0.012	48.348	0.000	0.000	0.000	0.000	0.000
211	A	210	THR	0	0.012	0.009	51.175	0.001	0.001	0.000	0.000	0.000
212	A	211	ALA	0	0.032	0.016	47.297	0.001	0.001	0.000	0.000	0.000
213	A	212	ARG	1	0.838	0.901	49.361	0.037	0.037	0.000	0.000	0.000
214	A	213	GLU	-1	-0.930	-0.951	50.860	-0.031	-0.031	0.000	0.000	0.000
215	A	214	VAL	0	0.012	0.002	51.437	0.001	0.001	0.000	0.000	0.000
216	A	215	THR	0	0.007	0.000	49.082	0.000	0.000	0.000	0.000	0.000
217	A	216	LEU	0	0.006	-0.004	51.350	0.001	0.001	0.000	0.000	0.000
218	A	217	LYS	1	0.890	0.948	54.315	0.029	0.029	0.000	0.000	0.000
219	A	218	THR	0	-0.011	-0.015	53.017	0.001	0.001	0.000	0.000	0.000
220	A	219	PHE	0	-0.014	0.000	51.986	0.000	0.000	0.000	0.000	0.000
221	A	220	ALA	0	0.013	0.004	54.472	0.001	0.001	0.000	0.000	0.000
222	A	221	GLU	-1	-0.858	-0.919	58.093	-0.027	-0.027	0.000	0.000	0.000
223	A	222	ASP	-1	-0.797	-0.857	54.977	-0.033	-0.033	0.000	0.000	0.000
224	A	223	ASN	0	-0.006	-0.007	57.803	-0.001	-0.001	0.000	0.000	0.000
225	A	224	SER	0	-0.025	-0.003	53.120	0.000	0.000	0.000	0.000	0.000
226	A	225	ALA	0	0.046	0.017	54.153	0.001	0.001	0.000	0.000	0.000
227	A	226	SER	0	0.010	-0.020	49.807	-0.001	-0.001	0.000	0.000	0.000
228	A	227	VAL	0	0.011	0.006	46.370	0.000	0.000	0.000	0.000	0.000
229	A	228	GLN	0	0.041	0.000	44.719	0.001	0.001	0.000	0.000	0.000
230	A	229	ALA	0	0.003	0.011	47.240	-0.001	-0.001	0.000	0.000	0.000
231	A	230	THR	0	0.023	0.002	50.436	0.000	0.000	0.000	0.000	0.000
232	A	231	MET	0	-0.027	-0.014	42.750	0.000	0.000	0.000	0.000	0.000
233	A	232	TYR	0	-0.026	-0.003	45.984	-0.002	-0.002	0.000	0.000	0.000
234	A	233	LYS	1	0.894	0.936	47.974	0.034	0.034	0.000	0.000	0.000
235	A	234	MET	0	-0.082	-0.013	48.468	0.000	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.039	0.008	45.293	0.000	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.919	-0.948	47.182	-0.040	-0.040	0.000	0.000	0.000
238	A	237	GLN	0	-0.054	-0.051	49.495	0.002	0.002	0.000	0.000	0.000
239	A	238	ILE	0	0.004	0.002	46.660	0.001	0.001	0.000	0.000	0.000
240	A	239	LEU	0	-0.018	-0.006	43.966	0.000	0.000	0.000	0.000	0.000
241	A	240	ALA	0	-0.011	0.007	48.074	0.000	0.000	0.000	0.000	0.000
242	A	241	ARG	1	0.902	0.962	51.315	0.037	0.037	0.000	0.000	0.000
243	A	242	GLN	0	0.004	0.009	47.300	0.001	0.001	0.000	0.000	0.000
244	A	243	GLN	0	0.042	-0.001	47.769	-0.002	-0.002	0.000	0.000	0.000
245	A	244	LEU	0	-0.049	-0.026	45.100	-0.001	-0.001	0.000	0.000	0.000
246	A	245	ILE	0	-0.040	0.009	42.705	-0.003	-0.003	0.000	0.000	0.000
247	A	246	GLU	-1	-0.854	-0.926	38.166	-0.067	-0.067	0.000	0.000	0.000
248	A	247	THR	0	0.015	0.002	38.098	0.000	0.000	0.000	0.000	0.000
249	A	248	VAL	0	0.008	0.002	40.836	0.000	0.000	0.000	0.000	0.000
250	A	249	GLU	-1	-0.884	-0.882	35.932	-0.084	-0.084	0.000	0.000	0.000
251	A	250	TYR	0	0.008	-0.011	40.154	0.002	0.002	0.000	0.000	0.000
252	A	251	SER	0	-0.013	-0.013	38.465	-0.004	-0.004	0.000	0.000	0.000
253	A	252	LEU	0	-0.012	-0.010	40.537	0.001	0.001	0.000	0.000	0.000
254	A	253	PRO	0	0.012	0.024	42.401	0.000	0.000	0.000	0.000	0.000
255	A	254	ASN	0	0.001	0.018	43.748	0.003	0.003	0.000	0.000	0.000
256	A	255	LYS	1	0.862	0.932	46.370	0.041	0.041	0.000	0.000	0.000
257	A	256	HIS	0	0.028	0.010	47.154	0.000	0.000	0.000	0.000	0.000
258	A	257	TYR	0	0.002	0.000	50.503	0.001	0.001	0.000	0.000	0.000
259	A	258	PHE	0	-0.003	-0.002	50.064	0.000	0.000	0.000	0.000	0.000
260	A	259	GLU	-1	-0.824	-0.921	55.469	-0.023	-0.023	0.000	0.000	0.000
261	A	260	ILE	0	-0.061	-0.028	58.376	0.000	0.000	0.000	0.000	0.000
262	A	261	ASP	-1	-0.794	-0.870	60.681	-0.019	-0.019	0.000	0.000	0.000
263	A	262	LEU	0	-0.007	-0.023	63.229	0.000	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.056	-0.035	66.028	0.001	0.001	0.000	0.000	0.000
265	A	264	TRP	0	-0.027	-0.023	63.777	0.001	0.001	0.000	0.000	0.000
266	A	265	HIS	0	-0.008	0.008	68.336	0.001	0.001	0.000	0.000	0.000
267	A	266	LYS	1	0.888	0.932	70.119	0.014	0.014	0.000	0.000	0.000
268	A	267	GLY	0	0.043	0.035	71.991	0.000	0.000	0.000	0.000	0.000
269	A	268	LEU	0	-0.021	0.009	68.882	0.000	0.000	0.000	0.000	0.000
270	A	269	GLN	0	-0.052	-0.040	69.272	-0.001	-0.001	0.000	0.000	0.000
271	A	270	ASN	0	0.016	-0.001	63.300	0.000	0.000	0.000	0.000	0.000
272	A	271	THR	0	0.015	0.017	62.961	-0.001	-0.001	0.000	0.000	0.000
273	A	272	GLY	0	0.037	0.015	63.543	0.001	0.001	0.000	0.000	0.000
274	A	273	LYN	0	-0.018	-0.025	65.017	0.000	0.000	0.000	0.000	0.000
275	A	274	ASN	0	-0.054	-0.022	67.731	0.001	0.001	0.000	0.000	0.000
276	A	275	ALA	0	-0.061	0.005	62.946	0.000	0.000	0.000	0.000	0.000
277	A	276	GLU	-1	-0.857	-0.907	65.095	-0.019	-0.019	0.000	0.000	0.000
278	A	277	VAL	0	-0.068	-0.028	61.821	-0.001	-0.001	0.000	0.000	0.000
279	A	278	PHE	0	0.044	0.013	57.697	0.000	0.000	0.000	0.000	0.000
280	A	279	ALA	0	0.006	0.001	55.245	0.000	0.000	0.000	0.000	0.000
281	A	280	PRO	0	0.004	0.012	52.826	-0.001	-0.001	0.000	0.000	0.000
282	A	281	GLN	0	-0.005	0.030	48.946	0.000	0.000	0.000	0.000	0.000
283	A	282	SER	0	0.030	0.016	46.179	-0.001	-0.001	0.000	0.000	0.000
284	A	283	ASP	-1	-0.827	-0.862	42.695	-0.044	-0.044	0.000	0.000	0.000
285	A	284	PRO	0	0.057	0.023	42.182	0.002	0.002	0.000	0.000	0.000
286	A	285	ASN	0	-0.019	-0.019	40.989	0.002	0.002	0.000	0.000	0.000
287	A	286	GLY	0	0.035	0.034	42.164	-0.002	-0.002	0.000	0.000	0.000
288	A	287	LEU	0	-0.020	-0.007	36.948	-0.001	-0.001	0.000	0.000	0.000
289	A	288	ILE	0	-0.009	0.004	40.620	-0.002	-0.002	0.000	0.000	0.000
290	A	289	LYS	1	0.920	0.957	34.958	0.078	0.078	0.000	0.000	0.000
291	A	290	CYS	0	-0.023	-0.011	39.869	0.001	0.001	0.000	0.000	0.000
292	A	291	THR	0	0.026	0.014	37.001	-0.002	-0.002	0.000	0.000	0.000
293	A	292	VAL	0	0.010	0.009	39.549	0.000	0.000	0.000	0.000	0.000
294	A	293	GLY	0	0.050	0.011	41.435	-0.002	-0.002	0.000	0.000	0.000
295	A	294	ARG	1	0.805	0.904	42.324	0.052	0.052	0.000	0.000	0.000
296	A	295	SER	0	-0.013	-0.012	43.608	-0.002	-0.002	0.000	0.000	0.000
297	A	296	NME	0	0.021	0.030	42.671	0.001	0.001	0.000	0.000	0.000
298	A	650	NA+	1	-0.607	-0.045	28.805	0.083	0.083	0.000	0.000	0.000
299	A	651	AZA	-1	-0.845	-0.915	46.366	-0.043	-0.043	0.000	0.000	0.000
300	A	652	HOH	0	-0.019	-0.016	44.577	0.000	0.000	0.000	0.000	0.000
301	A	654	HOH	0	-0.014	-0.009	61.355	0.000	0.000	0.000	0.000	0.000
302	A	656	HOH	0	0.060	0.036	50.202	0.000	0.000	0.000	0.000	0.000
303	A	657	HOH	0	0.019	0.013	53.607	0.000	0.000	0.000	0.000	0.000
304	A	658	HOH	0	0.005	-0.005	47.379	0.000	0.000	0.000	0.000	0.000
305	A	659	HOH	0	0.001	0.004	52.779	0.000	0.000	0.000	0.000	0.000
306	A	660	HOH	0	0.063	0.048	50.540	0.000	0.000	0.000	0.000	0.000
307	A	661	HOH	0	-0.023	-0.008	42.770	-0.001	-0.001	0.000	0.000	0.000
308	A	662	HOH	0	-0.024	-0.021	46.548	0.000	0.000	0.000	0.000	0.000
309	A	663	HOH	0	-0.018	-0.022	47.844	0.000	0.000	0.000	0.000	0.000
310	A	664	HOH	0	-0.038	-0.023	42.629	0.000	0.000	0.000	0.000	0.000
311	A	665	HOH	0	0.039	0.042	50.813	0.000	0.000	0.000	0.000	0.000
312	A	666	HOH	0	-0.023	-0.031	46.445	0.000	0.000	0.000	0.000	0.000
313	A	667	HOH	0	-0.021	-0.017	61.572	0.000	0.000	0.000	0.000	0.000
314	A	668	HOH	0	0.016	0.001	54.975	0.001	0.001	0.000	0.000	0.000
315	A	669	HOH	0	-0.028	-0.025	37.606	-0.001	-0.001	0.000	0.000	0.000
316	A	670	HOH	0	0.005	-0.014	50.517	0.001	0.001	0.000	0.000	0.000
317	A	671	HOH	0	0.009	-0.002	66.512	0.000	0.000	0.000	0.000	0.000
318	A	672	HOH	0	-0.033	-0.028	54.455	0.000	0.000	0.000	0.000	0.000
319	A	674	HOH	0	-0.005	-0.011	53.112	0.000	0.000	0.000	0.000	0.000
320	A	675	HOH	0	0.022	0.009	33.798	-0.001	-0.001	0.000	0.000	0.000
321	A	676	HOH	0	-0.061	-0.041	47.767	0.000	0.000	0.000	0.000	0.000
322	A	677	HOH	0	-0.038	-0.029	46.942	0.000	0.000	0.000	0.000	0.000
323	A	678	HOH	0	-0.057	-0.044	42.568	-0.001	-0.001	0.000	0.000	0.000
324	A	679	HOH	0	-0.020	-0.016	46.060	0.000	0.000	0.000	0.000	0.000
325	A	680	HOH	0	0.065	0.042	49.088	0.001	0.001	0.000	0.000	0.000
326	A	683	HOH	0	-0.011	0.000	51.086	0.001	0.001	0.000	0.000	0.000
327	A	684	HOH	0	-0.019	-0.011	42.443	0.001	0.001	0.000	0.000	0.000
328	A	685	HOH	0	-0.013	-0.009	51.527	0.000	0.000	0.000	0.000	0.000
329	A	686	HOH	0	0.017	-0.003	50.843	0.000	0.000	0.000	0.000	0.000
330	A	687	HOH	0	-0.024	-0.010	36.876	0.001	0.001	0.000	0.000	0.000
331	A	689	HOH	0	0.035	0.020	39.081	0.000	0.000	0.000	0.000	0.000
332	A	690	HOH	0	-0.029	-0.017	51.210	0.001	0.001	0.000	0.000	0.000
333	A	692	HOH	0	0.005	0.003	41.503	0.001	0.001	0.000	0.000	0.000
334	A	693	HOH	0	0.017	0.013	62.180	0.000	0.000	0.000	0.000	0.000
335	A	694	HOH	0	-0.029	-0.009	51.520	0.000	0.000	0.000	0.000	0.000
336	A	695	HOH	0	-0.021	-0.028	39.144	0.001	0.001	0.000	0.000	0.000
337	A	696	HOH	0	-0.047	-0.032	45.362	0.001	0.001	0.000	0.000	0.000
338	A	697	HOH	0	-0.005	-0.004	63.544	0.000	0.000	0.000	0.000	0.000
339	A	698	HOH	0	-0.001	0.003	54.650	0.000	0.000	0.000	0.000	0.000
340	A	699	HOH	0	-0.011	-0.016	60.456	0.000	0.000	0.000	0.000	0.000
341	A	700	HOH	0	-0.014	-0.018	49.504	0.000	0.000	0.000	0.000	0.000
342	A	702	HOH	0	0.028	0.015	54.638	0.000	0.000	0.000	0.000	0.000
343	A	703	HOH	0	-0.001	-0.009	57.361	0.000	0.000	0.000	0.000	0.000
344	A	704	HOH	0	0.045	0.027	58.401	0.000	0.000	0.000	0.000	0.000
345	A	705	HOH	0	-0.003	0.006	49.306	0.000	0.000	0.000	0.000	0.000
346	A	707	HOH	0	-0.029	-0.024	46.357	0.000	0.000	0.000	0.000	0.000
347	A	708	HOH	0	-0.019	-0.013	47.938	0.000	0.000	0.000	0.000	0.000
348	A	709	HOH	0	0.005	-0.001	61.895	0.000	0.000	0.000	0.000	0.000
349	A	710	HOH	0	0.007	0.005	41.854	0.001	0.001	0.000	0.000	0.000
350	A	711	HOH	0	-0.041	-0.029	43.076	0.000	0.000	0.000	0.000	0.000
351	A	712	HOH	0	-0.020	-0.017	56.180	0.000	0.000	0.000	0.000	0.000
352	A	713	HOH	0	0.019	0.009	41.518	-0.001	-0.001	0.000	0.000	0.000
353	A	714	HOH	0	0.041	0.027	54.878	0.000	0.000	0.000	0.000	0.000
354	A	715	HOH	0	-0.036	-0.032	35.113	0.001	0.001	0.000	0.000	0.000
355	A	717	HOH	0	0.007	0.000	34.148	0.000	0.000	0.000	0.000	0.000
356	A	718	HOH	0	-0.006	-0.010	18.366	-0.011	-0.011	0.000	0.000	0.000
357	A	719	HOH	0	-0.002	-0.005	18.210	0.012	0.012	0.000	0.000	0.000
358	A	721	HOH	0	0.000	0.006	38.198	0.000	0.000	0.000	0.000	0.000
359	A	722	HOH	0	-0.031	-0.027	38.660	-0.001	-0.001	0.000	0.000	0.000
360	A	724	HOH	0	-0.003	-0.006	40.678	0.001	0.001	0.000	0.000	0.000
361	A	725	HOH	0	-0.013	-0.019	38.535	0.001	0.001	0.000	0.000	0.000
362	A	726	HOH	0	-0.074	-0.060	68.801	0.000	0.000	0.000	0.000	0.000
363	A	730	HOH	0	-0.007	-0.010	55.139	0.000	0.000	0.000	0.000	0.000
364	A	732	HOH	0	-0.048	-0.038	32.380	0.001	0.001	0.000	0.000	0.000
365	A	733	HOH	0	-0.013	-0.011	38.504	0.000	0.000	0.000	0.000	0.000
366	A	734	HOH	0	-0.011	-0.012	52.102	0.000	0.000	0.000	0.000	0.000
367	A	735	HOH	0	-0.007	-0.009	46.760	0.000	0.000	0.000	0.000	0.000
368	A	736	HOH	0	-0.050	-0.028	53.112	0.000	0.000	0.000	0.000	0.000
369	A	737	HOH	0	-0.030	-0.024	49.426	0.000	0.000	0.000	0.000	0.000
370	A	738	HOH	0	-0.041	-0.031	38.246	0.001	0.001	0.000	0.000	0.000
371	A	739	HOH	0	0.030	0.018	55.987	0.000	0.000	0.000	0.000	0.000
372	A	740	HOH	0	0.027	0.011	50.676	0.000	0.000	0.000	0.000	0.000
373	A	741	HOH	0	-0.035	-0.027	54.387	0.000	0.000	0.000	0.000	0.000
374	A	742	HOH	0	-0.001	0.018	40.293	-0.001	-0.001	0.000	0.000	0.000
375	A	743	HOH	0	0.007	0.001	55.890	0.000	0.000	0.000	0.000	0.000
376	A	744	HOH	0	-0.047	-0.032	54.324	0.001	0.001	0.000	0.000	0.000
377	A	745	HOH	0	-0.016	-0.011	50.647	-0.001	-0.001	0.000	0.000	0.000
378	A	746	HOH	0	-0.039	-0.025	47.228	0.000	0.000	0.000	0.000	0.000
379	A	747	HOH	0	-0.023	-0.018	61.556	0.000	0.000	0.000	0.000	0.000
380	A	748	HOH	0	-0.008	-0.011	37.076	0.001	0.001	0.000	0.000	0.000
381	A	750	HOH	0	-0.040	-0.029	43.079	0.000	0.000	0.000	0.000	0.000
382	A	751	HOH	0	0.017	0.017	52.030	-0.001	-0.001	0.000	0.000	0.000
383	A	753	HOH	0	0.021	0.019	58.497	0.000	0.000	0.000	0.000	0.000
384	A	754	HOH	0	-0.001	-0.011	67.432	0.000	0.000	0.000	0.000	0.000
385	A	755	HOH	0	-0.022	-0.020	53.909	0.000	0.000	0.000	0.000	0.000
386	A	756	HOH	0	-0.044	-0.024	31.380	-0.001	-0.001	0.000	0.000	0.000
387	A	758	HOH	0	-0.057	-0.036	58.329	0.000	0.000	0.000	0.000	0.000
388	A	759	HOH	0	-0.025	-0.020	38.780	0.000	0.000	0.000	0.000	0.000
389	A	761	HOH	0	-0.027	-0.019	46.681	0.000	0.000	0.000	0.000	0.000
390	A	762	HOH	0	-0.094	-0.066	48.668	0.000	0.000	0.000	0.000	0.000
391	A	763	HOH	0	-0.053	-0.036	61.106	0.000	0.000	0.000	0.000	0.000
392	A	764	HOH	0	-0.022	-0.016	56.676	0.000	0.000	0.000	0.000	0.000
393	A	765	HOH	0	0.025	0.017	58.638	0.000	0.000	0.000	0.000	0.000
394	A	766	HOH	0	0.026	0.002	37.832	0.000	0.000	0.000	0.000	0.000
395	A	767	HOH	0	-0.035	-0.018	50.267	0.000	0.000	0.000	0.000	0.000
396	A	768	HOH	0	0.004	-0.004	35.424	0.000	0.000	0.000	0.000	0.000
397	A	773	HOH	0	-0.033	-0.030	52.821	0.001	0.001	0.000	0.000	0.000
398	A	774	HOH	0	0.038	0.023	72.493	0.000	0.000	0.000	0.000	0.000
399	A	775	HOH	0	0.036	0.024	49.759	0.000	0.000	0.000	0.000	0.000
400	A	776	HOH	0	-0.011	0.000	37.562	0.001	0.001	0.000	0.000	0.000
401	A	777	HOH	0	0.005	0.006	40.720	0.000	0.000	0.000	0.000	0.000
402	A	779	HOH	0	0.030	0.022	59.209	0.000	0.000	0.000	0.000	0.000
403	A	781	HOH	0	-0.033	-0.027	52.894	0.000	0.000	0.000	0.000	0.000
404	A	783	HOH	0	-0.014	-0.010	36.158	0.002	0.002	0.000	0.000	0.000
405	A	784	HOH	0	-0.043	-0.037	39.408	0.000	0.000	0.000	0.000	0.000
406	A	785	HOH	0	-0.020	-0.016	40.590	0.001	0.001	0.000	0.000	0.000
407	A	786	HOH	0	0.041	0.033	42.445	-0.001	-0.001	0.000	0.000	0.000
408	A	787	HOH	0	0.042	0.026	8.865	-0.051	-0.051	0.000	0.000	0.000
409	A	788	HOH	0	-0.004	-0.010	17.164	-0.012	-0.012	0.000	0.000	0.000
410	A	790	HOH	0	-0.040	-0.031	49.078	0.000	0.000	0.000	0.000	0.000
411	A	791	HOH	0	0.000	0.008	58.035	0.000	0.000	0.000	0.000	0.000
412	A	793	HOH	0	0.010	0.012	38.962	-0.001	-0.001	0.000	0.000	0.000
413	A	794	HOH	0	0.005	-0.004	32.821	-0.002	-0.002	0.000	0.000	0.000
414	A	795	HOH	0	-0.027	-0.031	61.296	0.000	0.000	0.000	0.000	0.000
415	A	797	HOH	0	-0.012	-0.006	38.052	0.000	0.000	0.000	0.000	0.000
416	A	799	HOH	0	-0.001	-0.020	43.639	-0.001	-0.001	0.000	0.000	0.000
417	A	801	HOH	0	0.026	0.014	48.719	-0.001	-0.001	0.000	0.000	0.000
418	A	802	HOH	0	0.058	0.010	29.786	-0.001	-0.001	0.000	0.000	0.000
419	A	803	HOH	0	-0.038	-0.037	16.384	-0.015	-0.015	0.000	0.000	0.000
420	A	804	HOH	0	-0.060	-0.044	61.536	0.000	0.000	0.000	0.000	0.000
421	A	806	HOH	0	-0.080	-0.065	49.765	0.000	0.000	0.000	0.000	0.000
422	A	807	HOH	0	-0.023	-0.019	29.778	-0.003	-0.003	0.000	0.000	0.000
423	A	810	HOH	0	0.035	0.030	55.458	0.000	0.000	0.000	0.000	0.000
424	A	811	HOH	0	-0.025	-0.036	42.008	0.001	0.001	0.000	0.000	0.000
425	A	812	HOH	0	-0.043	-0.031	55.368	0.000	0.000	0.000	0.000	0.000
426	A	813	HOH	0	-0.023	-0.014	56.620	0.000	0.000	0.000	0.000	0.000
427	A	814	HOH	0	-0.028	-0.021	57.323	0.000	0.000	0.000	0.000	0.000
428	A	820	HOH	0	0.030	0.034	10.076	0.020	0.020	0.000	0.000	0.000
429	A	821	HOH	0	-0.020	-0.012	56.658	0.000	0.000	0.000	0.000	0.000
430	A	824	HOH	0	-0.020	-0.014	36.035	0.000	0.000	0.000	0.000	0.000
431	A	825	HOH	0	0.057	0.033	35.072	0.001	0.001	0.000	0.000	0.000
432	A	827	HOH	0	0.004	0.008	61.084	0.000	0.000	0.000	0.000	0.000
433	A	828	HOH	0	0.034	0.021	43.945	0.000	0.000	0.000	0.000	0.000
434	A	829	HOH	0	-0.060	-0.056	40.277	0.001	0.001	0.000	0.000	0.000
435	A	831	HOH	0	-0.024	-0.026	72.502	0.000	0.000	0.000	0.000	0.000
436	A	832	HOH	0	-0.027	-0.037	44.467	0.000	0.000	0.000	0.000	0.000
437	A	833	HOH	0	-0.038	-0.026	29.617	-0.004	-0.004	0.000	0.000	0.000
438	A	837	HOH	0	-0.028	-0.023	34.195	-0.001	-0.001	0.000	0.000	0.000
439	A	838	HOH	0	-0.031	-0.018	26.440	0.002	0.002	0.000	0.000	0.000
440	A	839	HOH	0	-0.054	-0.071	36.874	0.000	0.000	0.000	0.000	0.000
441	A	840	HOH	0	-0.030	-0.020	51.752	0.000	0.000	0.000	0.000	0.000
442	A	841	HOH	0	-0.025	-0.016	51.383	0.001	0.001	0.000	0.000	0.000
443	A	843	HOH	0	-0.025	-0.020	20.574	0.006	0.006	0.000	0.000	0.000
444	A	844	HOH	0	-0.001	0.003	37.961	0.002	0.002	0.000	0.000	0.000
445	A	845	HOH	0	-0.028	-0.027	22.379	0.003	0.003	0.000	0.000	0.000
446	A	851	HOH	0	-0.004	0.001	33.654	0.001	0.001	0.000	0.000	0.000
447	A	852	HOH	0	-0.028	-0.020	33.175	0.001	0.001	0.000	0.000	0.000
448	A	854	HOH	0	-0.034	-0.021	26.035	-0.004	-0.004	0.000	0.000	0.000
449	A	856	HOH	0	-0.016	-0.022	35.333	-0.002	-0.002	0.000	0.000	0.000
450	A	857	HOH	0	-0.059	-0.046	47.400	0.000	0.000	0.000	0.000	0.000
451	A	858	HOH	0	0.021	0.009	30.071	-0.002	-0.002	0.000	0.000	0.000
452	A	860	HOH	0	-0.037	-0.024	65.252	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ACE)