FMO DATABASE

FMODB ID: PJQ59

Calculation Name: 4CY3-A-Xray22

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CY3

Chain ID: A

ChEMBL ID:

UniProt ID: Q9V3J8

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	461
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5374722.192055
FMO2-HF: Nuclear repulsion	5244937.4782
FMO2-HF: Total energy	-129784.713855
FMO2-MP2: Total energy	-130159.532442

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:58:ACE)

Summations of interaction energy for fragment #1(A:58: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.
0.092	1.097	-0.011	-0.444	-0.55	-0.001

Interaction energy analysis for fragmet #1(A:58:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : -0.002

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	60	PRO	0	0.024	0.048	3.870	0.445	1.330	-0.011	-0.399	-0.474	-0.001
4	A	61	ASN	0	0.007	-0.016	6.996	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	62	TYR	0	-0.014	-0.022	9.832	0.181	0.181	0.000	0.000	0.000	0.000
6	A	63	THR	0	-0.024	-0.027	12.946	0.002	0.002	0.000	0.000	0.000	0.000
7	A	64	LEU	0	-0.018	-0.015	16.164	0.012	0.012	0.000	0.000	0.000	0.000
8	A	65	LYS	1	0.882	0.958	17.604	0.128	0.128	0.000	0.000	0.000	0.000
9	A	66	PHE	0	0.019	0.005	21.569	0.015	0.015	0.000	0.000	0.000	0.000
10	A	67	THR	0	0.014	-0.005	24.175	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	68	LEU	0	-0.037	-0.017	26.669	0.008	0.008	0.000	0.000	0.000	0.000
12	A	69	ALA	0	0.037	0.015	29.394	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	70	GLY	0	-0.012	-0.029	32.698	0.004	0.004	0.000	0.000	0.000	0.000
14	A	71	HIS	0	-0.012	0.021	32.212	0.002	0.002	0.000	0.000	0.000	0.000
15	A	72	THR	0	-0.022	0.000	35.778	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	73	LYS	1	0.878	0.936	37.050	0.054	0.054	0.000	0.000	0.000	0.000
17	A	74	ALA	0	0.059	0.031	33.451	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	75	VAL	0	-0.031	-0.001	29.331	0.006	0.006	0.000	0.000	0.000	0.000
19	A	76	SER	0	-0.034	-0.042	30.506	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	77	ALA	0	0.035	0.000	28.248	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	78	VAL	0	-0.005	-0.004	24.109	0.006	0.006	0.000	0.000	0.000	0.000
22	A	79	LYS	1	0.779	0.886	24.975	0.081	0.081	0.000	0.000	0.000	0.000
23	A	80	PHE	0	0.047	0.035	20.329	0.008	0.008	0.000	0.000	0.000	0.000
24	A	81	SER	0	-0.020	-0.010	24.755	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	82	PRO	0	-0.003	-0.001	25.154	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	83	ASN	0	0.013	0.005	25.087	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	84	GLY	0	0.007	0.007	23.802	0.005	0.005	0.000	0.000	0.000	0.000
28	A	85	GLU	-1	-0.868	-0.914	24.446	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	86	TRP	0	-0.029	-0.025	27.374	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	87	LEU	0	-0.017	-0.002	24.069	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	88	ALA	0	-0.017	-0.007	27.231	0.006	0.006	0.000	0.000	0.000	0.000
32	A	89	SER	0	0.007	-0.016	28.726	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	90	SER	0	0.003	-0.006	30.654	0.007	0.007	0.000	0.000	0.000	0.000
34	A	91	SER	0	0.032	0.021	32.566	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	92	ALA	0	0.100	0.051	35.118	0.005	0.005	0.000	0.000	0.000	0.000
36	A	93	ASP	-1	-0.783	-0.906	37.735	-0.054	-0.054	0.000	0.000	0.000	0.000
37	A	94	LYS	1	0.868	0.945	39.228	0.045	0.045	0.000	0.000	0.000	0.000
38	A	95	LEU	0	-0.021	0.001	38.187	0.003	0.003	0.000	0.000	0.000	0.000
39	A	96	ILE	0	0.038	0.013	34.045	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	97	LYS	1	0.805	0.907	33.576	0.057	0.057	0.000	0.000	0.000	0.000
41	A	98	ILE	0	-0.001	0.011	31.901	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	99	TRP	0	-0.008	-0.024	28.550	0.004	0.004	0.000	0.000	0.000	0.000
43	A	100	GLY	0	0.062	0.035	28.711	0.000	0.000	0.000	0.000	0.000	0.000
44	A	101	ALA	0	-0.065	-0.026	23.648	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	102	TYR	0	-0.025	-0.039	21.208	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	103	ASP	-1	-0.840	-0.938	23.587	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	104	GLY	0	0.009	0.010	26.308	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	105	LYS	1	0.935	0.978	27.463	0.033	0.033	0.000	0.000	0.000	0.000
49	A	106	PHE	0	-0.025	-0.021	31.046	0.000	0.000	0.000	0.000	0.000	0.000
50	A	107	GLU	-1	-0.906	-0.943	33.327	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	108	LYS	1	0.847	0.917	35.105	0.036	0.036	0.000	0.000	0.000	0.000
52	A	109	THR	0	0.036	-0.003	36.332	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	110	ILE	0	-0.055	-0.017	36.669	0.004	0.004	0.000	0.000	0.000	0.000
54	A	111	SER	0	-0.022	-0.037	39.764	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	112	GLY	0	-0.028	-0.032	42.589	0.002	0.002	0.000	0.000	0.000	0.000
56	A	113	HIS	0	-0.031	0.012	40.128	0.001	0.001	0.000	0.000	0.000	0.000
57	A	114	LYS	1	0.938	0.966	43.929	0.031	0.031	0.000	0.000	0.000	0.000
58	A	115	LEU	0	-0.045	-0.028	43.901	0.001	0.001	0.000	0.000	0.000	0.000
59	A	116	GLY	0	0.014	0.007	40.071	0.000	0.000	0.000	0.000	0.000	0.000
60	A	117	ILE	0	-0.078	-0.023	35.435	0.002	0.002	0.000	0.000	0.000	0.000
61	A	118	SER	0	0.017	0.013	34.784	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	119	ASP	-1	-0.737	-0.862	30.715	-0.085	-0.085	0.000	0.000	0.000	0.000
63	A	120	VAL	0	-0.008	-0.015	30.822	0.007	0.007	0.000	0.000	0.000	0.000
64	A	121	ALA	0	-0.046	0.005	30.204	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	122	TRP	0	0.067	0.013	28.083	0.009	0.009	0.000	0.000	0.000	0.000
66	A	123	SER	0	0.005	0.000	31.072	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	124	SER	0	-0.007	-0.044	29.882	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	125	ASP	-1	-0.804	-0.900	30.059	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	126	SER	0	-0.007	-0.022	29.661	0.000	0.000	0.000	0.000	0.000	0.000
70	A	127	ARG	1	0.912	0.982	31.831	0.017	0.017	0.000	0.000	0.000	0.000
71	A	128	LEU	0	0.002	0.001	35.131	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	LEU	0	0.004	0.011	32.561	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	130	VAL	0	-0.034	-0.013	34.518	0.004	0.004	0.000	0.000	0.000	0.000
74	A	131	SER	0	0.031	0.003	34.881	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	132	GLY	0	0.027	0.014	36.453	0.004	0.004	0.000	0.000	0.000	0.000
76	A	133	SER	0	0.015	0.015	37.657	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	134	ASP	-1	-0.676	-0.842	40.363	-0.053	-0.053	0.000	0.000	0.000	0.000
78	A	135	ASP	-1	-0.851	-0.903	42.520	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	136	LYS	1	0.956	0.983	43.847	0.038	0.038	0.000	0.000	0.000	0.000
80	A	137	THR	0	-0.112	-0.060	44.077	0.002	0.002	0.000	0.000	0.000	0.000
81	A	138	LEU	0	0.075	0.033	38.096	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	139	LYS	1	0.761	0.884	40.342	0.037	0.037	0.000	0.000	0.000	0.000
83	A	140	VAL	0	0.039	0.023	39.446	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	141	TRP	0	-0.019	-0.040	37.818	0.004	0.004	0.000	0.000	0.000	0.000
85	A	142	GLU	-1	-0.775	-0.874	38.679	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	143	LEU	0	0.031	0.024	33.515	0.000	0.000	0.000	0.000	0.000	0.000
87	A	144	SER	0	0.024	0.004	37.510	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	145	THR	0	-0.036	-0.046	39.542	0.000	0.000	0.000	0.000	0.000	0.000
89	A	146	GLY	0	-0.022	-0.009	40.765	0.000	0.000	0.000	0.000	0.000	0.000
90	A	147	LYS	1	0.898	0.960	41.755	0.019	0.019	0.000	0.000	0.000	0.000
91	A	148	SER	0	0.008	0.021	42.733	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	149	LEU	0	-0.021	-0.015	42.023	0.002	0.002	0.000	0.000	0.000	0.000
93	A	150	LYS	1	0.911	0.961	44.269	0.024	0.024	0.000	0.000	0.000	0.000
94	A	151	THR	0	-0.012	-0.009	44.223	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	152	LEU	0	-0.024	-0.004	41.273	0.002	0.002	0.000	0.000	0.000	0.000
96	A	153	LYS	1	0.911	0.951	45.111	0.027	0.027	0.000	0.000	0.000	0.000
97	A	154	GLY	0	0.006	-0.005	47.516	0.002	0.002	0.000	0.000	0.000	0.000
98	A	155	HIS	0	-0.013	0.041	41.643	0.000	0.000	0.000	0.000	0.000	0.000
99	A	156	SER	0	-0.040	-0.029	45.890	0.000	0.000	0.000	0.000	0.000	0.000
100	A	157	ASN	0	0.035	0.011	44.449	0.000	0.000	0.000	0.000	0.000	0.000
101	A	158	TYR	0	-0.005	-0.005	41.323	0.001	0.001	0.000	0.000	0.000	0.000
102	A	159	VAL	0	-0.051	-0.008	38.136	0.000	0.000	0.000	0.000	0.000	0.000
103	A	160	PHE	0	-0.007	0.001	32.397	0.000	0.000	0.000	0.000	0.000	0.000
104	A	161	CYS	0	-0.031	0.035	32.585	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	162	CYS	0	-0.038	-0.019	32.965	0.006	0.006	0.000	0.000	0.000	0.000
106	A	163	ASN	0	0.008	0.005	28.969	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	164	PHE	0	0.024	0.017	32.346	0.005	0.005	0.000	0.000	0.000	0.000
108	A	165	ASN	0	0.024	0.002	32.101	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	166	PRO	0	0.056	0.021	30.035	0.001	0.001	0.000	0.000	0.000	0.000
110	A	167	GLN	0	0.018	0.027	31.754	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	168	SER	0	-0.033	0.001	33.793	0.000	0.000	0.000	0.000	0.000	0.000
112	A	169	ASN	0	0.025	0.022	35.958	0.000	0.000	0.000	0.000	0.000	0.000
113	A	170	LEU	0	-0.013	-0.017	37.846	0.001	0.001	0.000	0.000	0.000	0.000
114	A	171	ILE	0	0.002	0.007	36.767	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	172	VAL	0	-0.006	0.010	33.959	0.003	0.003	0.000	0.000	0.000	0.000
116	A	173	SER	0	-0.018	-0.040	35.993	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	174	GLY	0	0.083	0.028	36.756	0.002	0.002	0.000	0.000	0.000	0.000
118	A	175	SER	0	-0.018	-0.011	37.658	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	176	PHE	0	0.092	0.017	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	177	ASP	-1	-0.803	-0.868	41.691	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	178	GLU	-1	-0.787	-0.884	41.280	-0.041	-0.041	0.000	0.000	0.000	0.000
122	A	179	SER	0	-0.100	-0.059	41.963	0.001	0.001	0.000	0.000	0.000	0.000
123	A	180	VAL	0	0.026	0.001	37.344	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	181	ARG	1	0.843	0.924	39.931	0.036	0.036	0.000	0.000	0.000	0.000
125	A	182	ILE	0	0.036	0.021	39.210	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	183	TRP	0	-0.039	-0.037	40.411	0.004	0.004	0.000	0.000	0.000	0.000
127	A	184	ASP	-1	-0.744	-0.862	41.469	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	185	VAL	0	-0.003	0.005	38.890	0.000	0.000	0.000	0.000	0.000	0.000
129	A	186	ARG	1	0.893	0.946	42.259	0.016	0.016	0.000	0.000	0.000	0.000
130	A	187	THR	0	-0.114	-0.088	45.202	0.000	0.000	0.000	0.000	0.000	0.000
131	A	188	GLY	0	0.026	0.004	45.120	0.000	0.000	0.000	0.000	0.000	0.000
132	A	189	LYS	1	0.928	0.965	46.201	0.019	0.019	0.000	0.000	0.000	0.000
133	A	190	CYS	0	-0.011	0.013	44.956	0.000	0.000	0.000	0.000	0.000	0.000
134	A	191	LEU	0	-0.043	-0.022	43.466	0.002	0.002	0.000	0.000	0.000	0.000
135	A	192	LYS	1	0.918	0.965	43.688	0.024	0.024	0.000	0.000	0.000	0.000
136	A	193	THR	0	0.018	-0.020	44.155	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	194	LEU	0	-0.045	-0.015	39.694	0.002	0.002	0.000	0.000	0.000	0.000
138	A	195	PRO	0	0.013	0.010	43.054	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	196	ALA	0	-0.028	-0.025	38.969	0.000	0.000	0.000	0.000	0.000	0.000
140	A	197	HIS	0	-0.018	-0.011	35.775	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	198	SER	0	-0.030	-0.010	40.729	0.002	0.002	0.000	0.000	0.000	0.000
142	A	199	ASP	-1	-0.775	-0.875	39.419	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	200	PRO	0	-0.046	-0.024	38.162	0.000	0.000	0.000	0.000	0.000	0.000
144	A	201	VAL	0	-0.038	-0.011	35.208	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	202	SER	0	-0.016	-0.024	31.827	0.001	0.001	0.000	0.000	0.000	0.000
146	A	203	ALA	0	-0.019	-0.025	29.433	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	204	VAL	0	0.030	0.015	31.440	0.004	0.004	0.000	0.000	0.000	0.000
148	A	205	HIS	0	-0.001	0.011	25.381	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	206	PHE	0	0.024	0.016	30.207	0.003	0.003	0.000	0.000	0.000	0.000
150	A	207	ASN	0	0.030	0.024	28.153	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	208	ARG	1	0.926	0.947	23.979	0.020	0.020	0.000	0.000	0.000	0.000
152	A	209	ASP	-1	-0.812	-0.903	28.030	-0.021	-0.021	0.000	0.000	0.000	0.000
153	A	210	GLY	0	0.002	0.008	31.492	0.002	0.002	0.000	0.000	0.000	0.000
154	A	211	SER	0	-0.029	-0.006	33.410	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	212	LEU	0	-0.003	-0.006	31.396	0.000	0.000	0.000	0.000	0.000	0.000
156	A	213	ILE	0	0.003	0.004	32.861	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	214	VAL	0	-0.023	-0.005	28.210	0.002	0.002	0.000	0.000	0.000	0.000
158	A	215	SER	0	-0.017	-0.025	31.681	0.000	0.000	0.000	0.000	0.000	0.000
159	A	216	SER	0	0.007	-0.011	30.361	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	217	SER	0	0.004	0.010	32.492	0.002	0.002	0.000	0.000	0.000	0.000
161	A	218	TYR	0	0.078	0.027	34.340	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	219	ASP	-1	-0.696	-0.831	35.941	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	220	GLY	0	0.037	0.031	33.901	0.002	0.002	0.000	0.000	0.000	0.000
164	A	221	LEU	0	-0.074	-0.024	33.606	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	222	CYS	0	-0.001	0.003	30.236	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	223	ARG	1	0.879	0.927	32.402	0.048	0.048	0.000	0.000	0.000	0.000
167	A	224	ILE	0	-0.017	-0.004	30.290	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	225	TRP	0	-0.008	-0.015	34.267	0.005	0.005	0.000	0.000	0.000	0.000
169	A	226	ASP	-1	-0.805	-0.897	36.244	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	227	THR	0	-0.041	-0.032	36.096	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	228	ALA	0	-0.037	-0.007	38.857	0.001	0.001	0.000	0.000	0.000	0.000
172	A	229	SER	0	-0.057	-0.054	42.082	0.000	0.000	0.000	0.000	0.000	0.000
173	A	230	GLY	0	0.013	-0.003	41.606	0.000	0.000	0.000	0.000	0.000	0.000
174	A	231	GLN	0	-0.008	0.001	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	232	CYS	0	0.007	0.007	39.239	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	233	LEU	0	-0.027	-0.007	36.437	0.001	0.001	0.000	0.000	0.000	0.000
177	A	234	LYS	1	0.894	0.937	32.034	0.040	0.040	0.000	0.000	0.000	0.000
178	A	235	THR	0	0.042	0.026	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	236	LEU	0	-0.082	-0.031	28.790	0.002	0.002	0.000	0.000	0.000	0.000
180	A	237	ILE	0	0.013	0.013	31.379	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	238	ASP	-1	-0.865	-0.931	27.104	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	239	ASP	-1	-0.934	-0.965	30.476	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	240	ASP	-1	-0.856	-0.896	30.852	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	241	ASN	0	-0.047	-0.044	32.355	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	242	PRO	0	-0.001	0.030	29.956	0.003	0.003	0.000	0.000	0.000	0.000
186	A	243	PRO	0	0.044	0.013	32.670	0.000	0.000	0.000	0.000	0.000	0.000
187	A	244	VAL	0	-0.018	0.006	28.825	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	245	SER	0	0.020	-0.009	27.431	0.006	0.006	0.000	0.000	0.000	0.000
189	A	246	PHE	0	0.025	-0.009	23.341	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	247	VAL	0	0.029	0.019	25.861	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	248	LYS	1	0.814	0.922	21.408	0.131	0.131	0.000	0.000	0.000	0.000
192	A	249	PHE	0	0.042	0.023	23.951	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	250	SER	0	-0.026	-0.019	19.522	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	251	PRO	0	0.015	0.007	17.861	0.013	0.013	0.000	0.000	0.000	0.000
195	A	252	ASN	0	0.016	0.009	19.038	0.003	0.003	0.000	0.000	0.000	0.000
196	A	253	GLY	0	0.018	0.015	21.653	0.010	0.010	0.000	0.000	0.000	0.000
197	A	254	LYS	1	0.959	0.998	21.072	0.019	0.019	0.000	0.000	0.000	0.000
198	A	255	TYR	0	-0.001	-0.013	18.707	0.005	0.005	0.000	0.000	0.000	0.000
199	A	256	ILE	0	0.022	0.019	22.982	0.003	0.003	0.000	0.000	0.000	0.000
200	A	257	LEU	0	-0.035	-0.012	18.761	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	258	ALA	0	0.023	0.004	22.225	0.006	0.006	0.000	0.000	0.000	0.000
202	A	259	ALA	0	-0.023	-0.002	23.767	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	260	THR	0	0.018	-0.007	25.100	0.010	0.010	0.000	0.000	0.000	0.000
204	A	261	LEU	0	-0.074	-0.021	26.890	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	262	ASP	-1	-0.715	-0.860	27.250	-0.113	-0.113	0.000	0.000	0.000	0.000
206	A	263	ASN	0	-0.075	-0.022	24.192	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	264	THR	0	0.019	0.019	22.234	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	265	LEU	0	-0.016	-0.003	18.707	0.008	0.008	0.000	0.000	0.000	0.000
209	A	266	LYS	1	0.903	0.937	20.638	0.100	0.100	0.000	0.000	0.000	0.000
210	A	267	LEU	0	-0.039	-0.006	17.093	0.006	0.006	0.000	0.000	0.000	0.000
211	A	268	TRP	0	0.032	0.002	20.705	0.011	0.011	0.000	0.000	0.000	0.000
212	A	269	ASP	-1	-0.877	-0.950	23.700	-0.040	-0.040	0.000	0.000	0.000	0.000
213	A	270	TYR	0	0.041	0.001	24.920	0.005	0.005	0.000	0.000	0.000	0.000
214	A	271	SER	0	-0.086	-0.038	27.945	0.005	0.005	0.000	0.000	0.000	0.000
215	A	272	LYS	1	0.926	0.949	26.758	0.023	0.023	0.000	0.000	0.000	0.000
216	A	273	GLY	0	0.037	0.035	28.944	0.001	0.001	0.000	0.000	0.000	0.000
217	A	274	LYS	1	0.937	0.979	24.515	0.044	0.044	0.000	0.000	0.000	0.000
218	A	275	CYS	0	0.057	0.034	22.646	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	276	LEU	0	-0.096	-0.048	19.784	0.005	0.005	0.000	0.000	0.000	0.000
220	A	277	LYS	1	0.851	0.912	13.941	0.152	0.152	0.000	0.000	0.000	0.000
221	A	278	THR	0	0.075	0.043	18.185	0.016	0.016	0.000	0.000	0.000	0.000
222	A	279	TYR	0	-0.103	-0.070	13.427	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	280	THR	0	0.036	0.022	17.319	0.022	0.022	0.000	0.000	0.000	0.000
224	A	281	GLY	0	0.012	0.002	17.201	-0.049	-0.049	0.000	0.000	0.000	0.000
225	A	282	HIS	0	-0.027	0.002	19.006	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	283	LYS	1	0.994	1.003	20.636	0.145	0.145	0.000	0.000	0.000	0.000
227	A	284	ASN	0	-0.067	-0.037	24.401	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	285	GLU	-1	-0.801	-0.894	26.391	-0.108	-0.108	0.000	0.000	0.000	0.000
229	A	286	LYS	1	0.906	0.966	30.042	0.103	0.103	0.000	0.000	0.000	0.000
230	A	287	TYR	0	0.012	0.024	29.374	0.009	0.009	0.000	0.000	0.000	0.000
231	A	288	CYS	0	-0.029	-0.004	29.041	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	289	ILE	0	-0.089	-0.008	23.542	0.002	0.002	0.000	0.000	0.000	0.000
233	A	290	PHE	0	-0.014	0.005	23.764	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	291	ALA	0	0.066	0.041	19.963	-0.019	-0.019	0.000	0.000	0.000	0.000
235	A	292	ASN	0	-0.068	-0.047	17.889	0.045	0.045	0.000	0.000	0.000	0.000
236	A	293	PHE	0	0.004	-0.007	15.640	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	294	SER	0	-0.009	-0.008	12.067	0.018	0.018	0.000	0.000	0.000	0.000
238	A	295	VAL	0	-0.047	-0.066	12.201	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	296	THR	0	-0.031	0.003	12.788	0.027	0.027	0.000	0.000	0.000	0.000
240	A	297	GLY	0	0.067	0.053	9.320	0.061	0.061	0.000	0.000	0.000	0.000
241	A	298	GLY	0	-0.078	-0.034	6.194	0.102	0.102	0.000	0.000	0.000	0.000
242	A	299	LYS	1	0.860	0.943	7.070	0.014	0.014	0.000	0.000	0.000	0.000
243	A	300	TRP	0	0.049	0.006	4.013	-0.334	-0.214	0.000	-0.045	-0.076	0.000
244	A	301	ILE	0	-0.024	-0.002	10.657	0.123	0.123	0.000	0.000	0.000	0.000
245	A	302	VAL	0	0.020	0.004	13.579	-0.077	-0.077	0.000	0.000	0.000	0.000
246	A	303	SER	0	0.017	0.001	15.737	0.054	0.054	0.000	0.000	0.000	0.000
247	A	304	GLY	0	0.024	0.033	18.852	-0.026	-0.026	0.000	0.000	0.000	0.000
248	A	305	SER	0	0.012	-0.026	21.096	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	306	GLU	-1	-0.714	-0.872	23.100	-0.117	-0.117	0.000	0.000	0.000	0.000
250	A	307	ASP	-1	-0.769	-0.840	22.175	-0.212	-0.212	0.000	0.000	0.000	0.000
251	A	308	ASN	0	0.022	0.006	24.218	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	309	MET	0	-0.047	-0.003	19.144	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	310	VAL	0	0.010	0.015	16.403	0.010	0.010	0.000	0.000	0.000	0.000
254	A	311	TYR	0	-0.062	-0.049	15.579	-0.048	-0.048	0.000	0.000	0.000	0.000
255	A	312	ILE	0	0.023	0.010	10.241	0.029	0.029	0.000	0.000	0.000	0.000
256	A	313	TRP	0	-0.040	-0.024	11.152	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	314	ASN	0	0.041	0.020	5.323	0.354	0.354	0.000	0.000	0.000	0.000
258	A	315	LEU	0	-0.017	0.004	8.893	0.143	0.143	0.000	0.000	0.000	0.000
259	A	316	GLN	0	-0.029	-0.017	9.470	0.070	0.070	0.000	0.000	0.000	0.000
260	A	317	SER	0	0.017	0.001	8.284	0.054	0.054	0.000	0.000	0.000	0.000
261	A	318	LYS	1	0.853	0.920	10.486	0.246	0.246	0.000	0.000	0.000	0.000
262	A	319	GLU	-1	-0.886	-0.924	8.173	-0.681	-0.681	0.000	0.000	0.000	0.000
263	A	320	VAL	0	0.014	0.007	10.352	-0.127	-0.127	0.000	0.000	0.000	0.000
264	A	321	VAL	0	-0.063	-0.043	6.365	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	322	GLN	0	-0.014	-0.015	8.817	-0.144	-0.144	0.000	0.000	0.000	0.000
266	A	323	LYS	1	0.981	0.993	11.314	0.404	0.404	0.000	0.000	0.000	0.000
267	A	324	LEU	0	-0.036	-0.007	13.721	0.008	0.008	0.000	0.000	0.000	0.000
268	A	325	GLN	0	0.009	-0.012	17.101	0.029	0.029	0.000	0.000	0.000	0.000
269	A	326	GLY	0	0.013	-0.005	20.458	0.001	0.001	0.000	0.000	0.000	0.000
270	A	327	HIS	0	-0.016	0.028	22.863	0.004	0.004	0.000	0.000	0.000	0.000
271	A	328	THR	0	-0.018	-0.029	25.746	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	329	ASP	-1	-0.790	-0.891	28.148	-0.094	-0.094	0.000	0.000	0.000	0.000
273	A	330	THR	0	-0.033	-0.024	26.928	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	331	VAL	0	-0.044	-0.011	22.053	0.007	0.007	0.000	0.000	0.000	0.000
275	A	332	LEU	0	0.037	0.020	24.764	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	333	CYS	0	-0.016	0.011	24.940	0.000	0.000	0.000	0.000	0.000	0.000
277	A	334	THR	0	0.032	0.006	19.607	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	335	ALA	0	-0.041	-0.005	20.628	0.014	0.014	0.000	0.000	0.000	0.000
279	A	336	CYS	0	-0.034	-0.015	15.652	-0.021	-0.021	0.000	0.000	0.000	0.000
280	A	337	HIS	0	0.025	0.020	17.909	0.014	0.014	0.000	0.000	0.000	0.000
281	A	338	PRO	0	-0.013	0.002	17.744	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	339	THR	0	-0.014	-0.028	17.987	0.006	0.006	0.000	0.000	0.000	0.000
283	A	340	GLU	-1	-0.825	-0.899	16.095	-0.012	-0.012	0.000	0.000	0.000	0.000
284	A	341	ASN	0	0.031	0.029	10.750	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	342	ILE	0	-0.042	-0.024	13.861	-0.018	-0.018	0.000	0.000	0.000	0.000
286	A	343	ILE	0	-0.012	0.000	13.573	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	344	ALA	0	-0.002	0.005	17.582	0.012	0.012	0.000	0.000	0.000	0.000
288	A	345	SER	0	-0.024	-0.029	20.647	-0.016	-0.016	0.000	0.000	0.000	0.000
289	A	346	ALA	0	0.012	0.006	22.520	0.012	0.012	0.000	0.000	0.000	0.000
290	A	347	ALA	0	0.004	0.017	26.147	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	348	LEU	0	0.011	0.010	28.281	0.010	0.010	0.000	0.000	0.000	0.000
292	A	349	GLU	-1	-0.766	-0.902	31.671	-0.067	-0.067	0.000	0.000	0.000	0.000
293	A	350	ASN	0	-0.006	0.003	33.222	0.008	0.008	0.000	0.000	0.000	0.000
294	A	351	ASP	-1	-0.780	-0.820	28.449	-0.116	-0.116	0.000	0.000	0.000	0.000
295	A	352	LYS	1	0.807	0.898	31.734	0.069	0.069	0.000	0.000	0.000	0.000
296	A	353	THR	0	-0.080	-0.066	28.477	0.003	0.003	0.000	0.000	0.000	0.000
297	A	354	ILE	0	0.011	-0.001	25.421	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	355	LYS	1	0.814	0.900	22.465	0.138	0.138	0.000	0.000	0.000	0.000
299	A	356	LEU	0	0.014	0.012	21.069	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	357	TRP	0	-0.012	-0.032	16.509	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	358	LYS	1	0.789	0.862	15.464	0.089	0.089	0.000	0.000	0.000	0.000
302	A	359	SER	0	-0.017	-0.022	9.218	-0.039	-0.039	0.000	0.000	0.000	0.000
303	A	360	ASP	-1	-0.860	-0.929	9.259	-0.036	-0.036	0.000	0.000	0.000	0.000
304	A	361	THR	-1	-0.814	-0.875	5.513	-0.504	-0.504	0.000	0.000	0.000	0.000
305	A	1362	GOL	0	-0.052	-0.043	48.781	0.000	0.000	0.000	0.000	0.000	0.000
306	A	2001	HOH	0	-0.001	0.014	13.491	0.013	0.013	0.000	0.000	0.000	0.000
307	A	2002	HOH	0	-0.019	-0.010	15.322	0.022	0.022	0.000	0.000	0.000	0.000
308	A	2003	HOH	0	-0.007	0.006	9.546	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	2004	HOH	0	0.013	0.010	13.718	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	2005	HOH	0	0.013	0.016	17.586	0.006	0.006	0.000	0.000	0.000	0.000
311	A	2006	HOH	0	-0.032	-0.015	23.872	0.000	0.000	0.000	0.000	0.000	0.000
312	A	2007	HOH	0	0.013	0.020	25.193	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	2008	HOH	0	0.045	0.024	27.684	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	2009	HOH	0	0.015	0.014	32.150	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	2010	HOH	0	-0.020	-0.012	31.481	0.002	0.002	0.000	0.000	0.000	0.000
316	A	2011	HOH	0	-0.002	-0.003	33.529	0.001	0.001	0.000	0.000	0.000	0.000
317	A	2012	HOH	0	-0.025	-0.016	38.701	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2013	HOH	0	-0.014	-0.019	41.685	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2014	HOH	0	0.025	0.014	42.060	0.001	0.001	0.000	0.000	0.000	0.000
320	A	2015	HOH	0	0.020	0.010	25.220	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	2016	HOH	0	0.010	-0.002	23.353	0.004	0.004	0.000	0.000	0.000	0.000
322	A	2017	HOH	0	0.019	0.009	27.227	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	2018	HOH	0	-0.055	-0.045	29.693	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	2020	HOH	0	0.006	0.003	25.459	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	2021	HOH	0	-0.031	-0.024	23.245	0.003	0.003	0.000	0.000	0.000	0.000
326	A	2022	HOH	0	-0.027	-0.015	23.994	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	2023	HOH	0	0.011	0.011	29.509	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	2024	HOH	0	0.049	0.038	22.967	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	2025	HOH	0	-0.028	0.000	25.367	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	2026	HOH	0	0.029	0.019	32.352	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	2027	HOH	0	0.020	0.015	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	2029	HOH	0	-0.009	-0.007	28.638	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	2032	HOH	0	-0.047	-0.031	40.539	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2034	HOH	0	-0.018	-0.019	42.594	0.001	0.001	0.000	0.000	0.000	0.000
335	A	2035	HOH	0	0.001	-0.004	40.585	0.001	0.001	0.000	0.000	0.000	0.000
336	A	2036	HOH	0	0.036	0.026	36.967	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2037	HOH	0	-0.005	-0.006	27.308	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	2039	HOH	0	-0.035	-0.025	32.360	0.000	0.000	0.000	0.000	0.000	0.000
339	A	2040	HOH	0	0.025	0.018	32.865	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2042	HOH	0	0.027	0.020	41.020	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	2043	HOH	0	-0.004	0.008	42.134	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2044	HOH	0	0.031	0.027	40.327	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	2045	HOH	0	0.046	0.030	43.353	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2048	HOH	0	0.048	0.029	43.088	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2049	HOH	0	-0.019	-0.007	38.679	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	2050	HOH	0	-0.019	-0.009	27.335	0.003	0.003	0.000	0.000	0.000	0.000
347	A	2051	HOH	0	-0.040	-0.024	28.995	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2052	HOH	0	0.022	0.019	30.153	0.002	0.002	0.000	0.000	0.000	0.000
349	A	2053	HOH	0	-0.005	-0.007	27.744	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2054	HOH	0	-0.015	-0.013	29.540	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2055	HOH	0	-0.044	-0.021	36.880	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2056	HOH	0	0.004	0.000	33.850	0.001	0.001	0.000	0.000	0.000	0.000
353	A	2058	HOH	0	-0.034	-0.024	37.865	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2059	HOH	0	-0.024	-0.020	46.599	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2060	HOH	0	-0.027	-0.016	42.904	0.000	0.000	0.000	0.000	0.000	0.000
356	A	2061	HOH	0	-0.002	-0.002	46.786	0.001	0.001	0.000	0.000	0.000	0.000
357	A	2062	HOH	0	-0.010	-0.013	44.591	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2063	HOH	0	-0.021	-0.016	46.860	0.001	0.001	0.000	0.000	0.000	0.000
359	A	2064	HOH	0	0.036	0.025	45.637	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2065	HOH	0	0.015	0.015	47.847	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2066	HOH	0	-0.011	-0.004	45.410	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2067	HOH	0	-0.011	-0.006	40.261	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2069	HOH	0	0.005	0.006	47.529	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2070	HOH	0	-0.002	0.000	46.465	0.000	0.000	0.000	0.000	0.000	0.000
365	A	2074	HOH	0	0.014	0.013	49.000	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2075	HOH	0	-0.003	-0.007	49.222	0.000	0.000	0.000	0.000	0.000	0.000
367	A	2076	HOH	0	0.019	0.009	48.761	0.000	0.000	0.000	0.000	0.000	0.000
368	A	2077	HOH	0	0.008	0.008	47.934	0.000	0.000	0.000	0.000	0.000	0.000
369	A	2078	HOH	0	0.004	-0.009	48.928	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2079	HOH	0	0.028	0.032	47.604	0.000	0.000	0.000	0.000	0.000	0.000
371	A	2080	HOH	0	-0.030	-0.016	46.891	0.001	0.001	0.000	0.000	0.000	0.000
372	A	2082	HOH	0	0.013	0.007	46.942	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	2086	HOH	0	0.013	0.008	29.305	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2087	HOH	0	-0.030	-0.014	30.003	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2089	HOH	0	0.005	0.007	36.396	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2091	HOH	0	-0.031	-0.015	42.248	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2093	HOH	0	-0.052	-0.030	43.666	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	2094	HOH	0	-0.002	-0.003	46.004	0.001	0.001	0.000	0.000	0.000	0.000
379	A	2096	HOH	0	-0.047	-0.021	45.224	0.001	0.001	0.000	0.000	0.000	0.000
380	A	2097	HOH	0	-0.050	-0.023	44.284	0.001	0.001	0.000	0.000	0.000	0.000
381	A	2098	HOH	0	0.005	0.007	46.582	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2099	HOH	0	-0.022	-0.012	43.105	0.000	0.000	0.000	0.000	0.000	0.000
383	A	2100	HOH	0	0.021	0.014	48.125	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2101	HOH	0	0.060	0.047	48.601	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2102	HOH	0	-0.027	-0.008	40.284	0.001	0.001	0.000	0.000	0.000	0.000
386	A	2103	HOH	0	-0.050	-0.039	41.680	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2104	HOH	0	0.012	0.006	39.123	0.001	0.001	0.000	0.000	0.000	0.000
388	A	2105	HOH	0	-0.021	-0.036	29.501	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	2108	HOH	0	-0.020	-0.018	27.564	0.001	0.001	0.000	0.000	0.000	0.000
390	A	2109	HOH	0	-0.031	-0.018	26.516	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	2110	HOH	0	0.013	0.001	27.200	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	2111	HOH	0	-0.031	-0.014	27.629	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	2112	HOH	0	0.003	0.011	21.678	0.004	0.004	0.000	0.000	0.000	0.000
394	A	2114	HOH	0	-0.021	-0.012	37.957	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2115	HOH	0	0.005	-0.008	34.055	0.001	0.001	0.000	0.000	0.000	0.000
396	A	2116	HOH	0	0.009	0.001	36.555	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2117	HOH	0	0.014	0.007	32.948	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	2119	HOH	0	-0.022	-0.025	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2120	HOH	0	-0.049	-0.042	31.199	-0.003	-0.003	0.000	0.000	0.000	0.000
400	A	2123	HOH	0	-0.008	-0.010	43.570	0.000	0.000	0.000	0.000	0.000	0.000
401	A	2126	HOH	0	-0.028	-0.015	38.553	0.001	0.001	0.000	0.000	0.000	0.000
402	A	2127	HOH	0	0.024	0.012	32.464	0.000	0.000	0.000	0.000	0.000	0.000
403	A	2128	HOH	0	-0.011	-0.010	30.306	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	2129	HOH	0	-0.037	-0.023	34.219	0.001	0.001	0.000	0.000	0.000	0.000
405	A	2130	HOH	0	-0.026	-0.017	34.975	0.002	0.002	0.000	0.000	0.000	0.000
406	A	2131	HOH	0	0.002	0.016	25.859	0.006	0.006	0.000	0.000	0.000	0.000
407	A	2133	HOH	0	0.007	0.002	22.682	0.006	0.006	0.000	0.000	0.000	0.000
408	A	2134	HOH	0	0.027	0.019	22.963	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	2135	HOH	0	0.034	0.023	19.118	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	2137	HOH	0	0.014	0.001	21.145	-0.007	-0.007	0.000	0.000	0.000	0.000
411	A	2138	HOH	0	0.037	0.019	17.447	0.005	0.005	0.000	0.000	0.000	0.000
412	A	2139	HOH	0	-0.019	-0.011	25.270	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	2140	HOH	0	-0.034	-0.018	26.258	0.001	0.001	0.000	0.000	0.000	0.000
414	A	2141	HOH	0	-0.004	-0.012	24.637	0.003	0.003	0.000	0.000	0.000	0.000
415	A	2142	HOH	0	-0.005	-0.004	24.101	-0.008	-0.008	0.000	0.000	0.000	0.000
416	A	2143	HOH	0	-0.046	-0.027	32.187	0.003	0.003	0.000	0.000	0.000	0.000
417	A	2144	HOH	0	-0.009	-0.007	22.020	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	2145	HOH	0	0.028	0.011	26.107	0.001	0.001	0.000	0.000	0.000	0.000
419	A	2146	HOH	0	-0.062	-0.039	31.195	0.002	0.002	0.000	0.000	0.000	0.000
420	A	2147	HOH	0	0.059	0.033	27.286	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2148	HOH	0	0.011	0.015	18.391	-0.009	-0.009	0.000	0.000	0.000	0.000
422	A	2150	HOH	0	-0.015	-0.015	20.738	0.002	0.002	0.000	0.000	0.000	0.000
423	A	2151	HOH	0	0.003	-0.001	15.184	0.019	0.019	0.000	0.000	0.000	0.000
424	A	2152	HOH	0	-0.043	-0.030	19.638	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	2153	HOH	0	-0.046	-0.032	21.425	0.010	0.010	0.000	0.000	0.000	0.000
426	A	2155	HOH	0	-0.020	-0.013	33.963	0.002	0.002	0.000	0.000	0.000	0.000
427	A	2156	HOH	0	-0.030	-0.018	31.285	0.002	0.002	0.000	0.000	0.000	0.000
428	A	2157	HOH	0	-0.019	-0.028	35.182	0.001	0.001	0.000	0.000	0.000	0.000
429	A	2158	HOH	0	-0.028	-0.024	22.734	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	2159	HOH	0	-0.003	-0.003	19.946	0.004	0.004	0.000	0.000	0.000	0.000
431	A	2160	HOH	0	-0.044	-0.029	12.917	0.021	0.021	0.000	0.000	0.000	0.000
432	A	2161	HOH	0	0.007	-0.008	10.090	0.026	0.026	0.000	0.000	0.000	0.000
433	A	2162	HOH	0	0.007	0.008	15.540	-0.006	-0.006	0.000	0.000	0.000	0.000
434	A	2163	HOH	0	0.030	0.001	14.625	-0.015	-0.015	0.000	0.000	0.000	0.000
435	A	2164	HOH	0	0.022	0.019	5.627	-0.065	-0.065	0.000	0.000	0.000	0.000
436	A	2165	HOH	0	-0.005	-0.011	8.292	0.088	0.088	0.000	0.000	0.000	0.000
437	A	2166	HOH	0	-0.049	-0.034	28.824	0.004	0.004	0.000	0.000	0.000	0.000
438	A	2167	HOH	0	0.007	-0.002	30.107	0.003	0.003	0.000	0.000	0.000	0.000
439	A	2168	HOH	0	-0.040	-0.026	23.077	0.005	0.005	0.000	0.000	0.000	0.000
440	A	2169	HOH	0	-0.007	-0.004	23.406	-0.003	-0.003	0.000	0.000	0.000	0.000
441	A	2170	HOH	0	-0.032	-0.027	21.121	0.007	0.007	0.000	0.000	0.000	0.000
442	A	2171	HOH	0	-0.001	0.012	27.007	0.003	0.003	0.000	0.000	0.000	0.000
443	A	2172	HOH	0	0.031	0.025	10.546	0.032	0.032	0.000	0.000	0.000	0.000
444	A	2173	HOH	0	0.030	0.017	15.588	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	2174	HOH	0	0.032	0.017	16.511	0.005	0.005	0.000	0.000	0.000	0.000
446	A	2176	HOH	0	-0.024	-0.012	12.011	0.037	0.037	0.000	0.000	0.000	0.000
447	A	2177	HOH	0	0.004	0.000	14.282	-0.028	-0.028	0.000	0.000	0.000	0.000
448	A	2178	HOH	0	0.020	0.013	12.639	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	2179	HOH	0	0.057	0.033	17.549	-0.016	-0.016	0.000	0.000	0.000	0.000
450	A	2180	HOH	0	-0.010	-0.012	21.725	0.008	0.008	0.000	0.000	0.000	0.000
451	A	2182	HOH	0	-0.036	-0.017	33.860	0.001	0.001	0.000	0.000	0.000	0.000
452	A	2183	HOH	0	-0.013	-0.015	16.922	0.006	0.006	0.000	0.000	0.000	0.000
453	A	2184	HOH	0	-0.039	-0.020	19.165	-0.003	-0.003	0.000	0.000	0.000	0.000
454	A	2185	HOH	0	-0.059	-0.039	20.033	0.003	0.003	0.000	0.000	0.000	0.000
455	A	2186	HOH	0	-0.008	0.008	13.991	-0.015	-0.015	0.000	0.000	0.000	0.000
456	A	2188	HOH	0	-0.039	-0.036	37.116	0.001	0.001	0.000	0.000	0.000	0.000
457	A	2189	HOH	0	0.011	0.012	39.796	0.000	0.000	0.000	0.000	0.000	0.000
458	A	2190	HOH	0	0.038	0.028	28.245	-0.003	-0.003	0.000	0.000	0.000	0.000
459	A	2191	HOH	0	0.016	0.012	23.844	0.002	0.002	0.000	0.000	0.000	0.000
460	A	2192	HOH	0	0.045	0.028	21.152	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	2193	HOH	0	0.055	0.036	19.491	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ACE)