FMO DATABASE

FMODB ID: P4L6N

Calculation Name: 1O9G-A-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O9G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F5K5

Base Structure: X-ray

Registration Date: 2018-09-06

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	441
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3784896.425661
FMO2-HF: Nuclear repulsion	3677896.704149
FMO2-HF: Total energy	-106999.721512
FMO2-MP2: Total energy	-107308.952841

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-1.975	-0.448	1.292	-1.421	-1.397	-0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / 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	3	ALA	0	0.054	0.044	3.862	0.553	1.421	-0.011	-0.386	-0.470	0.000
4	A	4	TYR	0	-0.048	-0.052	7.194	-0.039	-0.039	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.878	0.929	10.305	0.757	0.757	0.000	0.000	0.000	0.000
6	A	6	HIS	0	0.073	0.042	12.690	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.008	0.017	13.754	0.054	0.054	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.038	0.016	13.965	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.869	-0.921	15.047	-0.159	-0.159	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.865	0.925	15.193	0.040	0.040	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.072	0.041	17.291	0.016	0.016	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.716	-0.845	20.357	-0.046	-0.046	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.033	-0.005	20.500	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.000	-0.001	22.533	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.666	-0.806	25.016	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.005	0.015	23.592	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.024	0.021	23.346	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.031	-0.004	23.456	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.022	0.010	25.258	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.080	-0.015	27.798	0.003	0.003	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.015	0.004	29.469	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.051	0.030	25.521	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.005	0.023	28.996	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.019	-0.010	27.164	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.021	0.005	27.192	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.012	0.013	27.084	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.029	0.023	27.031	0.005	0.005	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.046	0.039	24.418	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	PRO	0	-0.005	0.032	19.471	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.064	0.049	20.787	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.013	-0.024	13.459	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.018	-0.006	13.153	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.100	0.053	15.819	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.855	0.927	12.767	0.238	0.238	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.022	-0.014	9.667	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.040	0.021	12.838	-0.038	-0.038	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.002	-0.030	16.058	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.742	-0.849	10.508	-0.661	-0.661	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.011	-0.015	11.907	-0.040	-0.040	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.064	0.029	14.071	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.013	-0.009	16.684	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.799	0.900	8.260	1.038	1.038	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.074	0.019	15.716	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.018	0.018	18.270	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.018	0.008	17.789	0.015	0.015	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.856	0.941	14.415	0.374	0.374	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.007	0.016	20.363	0.019	0.019	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.008	0.004	23.917	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.036	0.023	26.904	0.002	0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.866	-0.900	26.689	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.042	0.023	28.059	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.020	0.008	29.216	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.042	0.033	24.935	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.038	-0.018	28.354	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.023	-0.010	22.386	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.018	-0.005	25.400	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.718	-0.843	22.885	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.006	0.013	23.610	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	CYS	0	0.031	0.022	22.995	0.010	0.010	0.000	0.000	0.000	0.000
60	A	60	CYS	0	-0.021	0.026	23.785	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.075	0.038	25.123	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.007	-0.021	25.334	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.048	0.032	25.983	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.039	-0.030	20.591	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.030	-0.022	18.362	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.039	0.018	21.840	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.025	0.005	24.298	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.030	-0.020	20.576	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.048	-0.025	19.091	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.027	0.014	23.091	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.007	-0.002	26.649	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.018	0.001	20.644	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	HIS	0	0.020	0.030	20.723	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.898	0.966	25.126	0.068	0.068	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.940	0.976	27.096	0.104	0.104	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.026	-0.006	25.647	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.034	0.000	25.412	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.914	0.968	29.014	0.076	0.076	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.014	0.001	30.769	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.014	-0.009	27.446	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.003	0.009	28.794	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.009	-0.007	28.252	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.022	-0.019	28.491	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.740	-0.839	27.113	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.060	0.042	29.494	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.843	-0.889	31.354	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.021	0.000	32.934	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.017	0.012	32.973	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.032	-0.007	28.762	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.017	-0.003	30.739	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.864	-0.907	32.674	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.033	-0.025	29.222	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.007	0.003	29.352	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.018	0.014	30.639	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.946	0.982	33.524	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.027	-0.018	28.124	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.070	0.028	29.211	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.003	0.023	32.026	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.058	-0.019	30.736	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.013	0.008	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	-0.021	-0.042	32.922	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.069	0.017	36.499	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.070	0.043	38.222	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.063	0.042	37.215	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.016	-0.005	32.478	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.006	0.025	36.532	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.038	0.030	39.827	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.803	0.901	32.244	0.020	0.020	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.730	-0.841	37.710	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.011	0.001	38.647	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.765	-0.835	38.006	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.781	0.891	32.730	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.910	0.934	39.117	0.021	0.021	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.876	-0.930	42.169	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.003	-0.008	38.219	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.079	-0.028	41.157	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.703	-0.732	42.467	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.936	0.989	44.999	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.053	-0.046	41.441	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.059	0.049	43.713	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.897	0.942	34.408	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.031	0.009	36.978	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.036	0.007	33.607	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.029	-0.019	34.860	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.056	0.021	37.302	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.876	-0.866	32.709	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.005	-0.008	32.860	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.006	0.010	33.883	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.006	0.021	34.176	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.036	0.026	30.620	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.010	-0.002	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.903	0.971	34.236	0.030	0.030	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.802	0.876	30.989	0.035	0.035	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.016	-0.004	28.123	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.911	0.956	32.016	0.029	0.029	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.903	-0.950	35.391	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.915	0.956	28.455	0.062	0.062	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.008	0.018	31.941	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.039	-0.022	33.441	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.004	0.009	35.025	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.785	-0.861	29.623	-0.085	-0.085	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.048	0.028	32.890	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.021	0.032	35.370	0.003	0.003	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.003	-0.010	35.093	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	LEU	0	-0.015	0.029	29.274	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.025	-0.006	33.842	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	CYS	0	0.000	0.007	32.422	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.045	0.055	33.084	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.014	-0.013	31.605	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.905	0.954	33.411	0.036	0.036	0.000	0.000	0.000	0.000
151	A	151	THR	0	0.027	0.027	33.312	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.015	-0.006	32.627	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.714	-0.829	30.758	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.003	0.012	25.852	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	PHE	0	-0.037	-0.011	24.686	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.780	-0.852	29.729	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.074	0.034	32.320	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.870	0.947	33.463	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.020	0.040	34.305	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.007	0.013	30.287	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.026	0.045	33.969	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.044	0.029	36.716	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.032	0.031	31.543	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.001	0.023	30.745	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.023	0.009	34.617	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.024	0.003	37.819	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.054	-0.034	33.512	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.029	0.031	32.585	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	PRO	0	-0.037	-0.021	27.814	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.715	-0.825	26.605	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.005	-0.002	20.912	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.019	0.023	21.666	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.036	-0.020	17.242	-0.023	-0.023	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.027	-0.026	18.792	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.716	-0.809	16.475	-0.035	-0.035	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.001	0.011	16.998	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.130	0.070	19.366	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.052	-0.048	18.013	0.015	0.015	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.013	22.165	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.798	-0.871	22.421	0.005	0.005	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.744	0.894	16.435	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	182	THR	0	-0.027	-0.006	21.088	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	HIS	0	0.033	0.008	19.823	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	184	TRP	0	0.022	0.015	21.440	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.874	-0.943	19.052	0.113	0.113	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.083	-0.019	17.220	0.024	0.024	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.010	-0.012	13.677	0.050	0.050	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.019	0.023	17.248	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.027	0.026	18.092	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.036	0.004	19.590	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.102	0.076	20.448	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.074	0.035	22.809	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.010	0.014	17.934	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.006	-0.006	21.164	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.032	0.020	22.972	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.016	0.030	21.507	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.041	-0.035	19.194	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	198	ARG	1	1.005	1.012	23.639	0.024	0.024	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.002	-0.001	26.958	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	LEU	0	0.022	0.018	23.610	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.011	-0.005	25.886	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.042	-0.024	27.657	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.006	0.021	30.480	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.023	0.012	25.840	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.058	0.054	29.256	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.072	0.021	28.568	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	HIS	0	-0.046	-0.038	26.668	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.028	0.032	25.098	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.038	-0.020	18.996	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.027	0.011	20.039	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.025	-0.016	15.928	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.037	0.025	15.569	0.022	0.022	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.064	-0.044	11.802	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.658	-0.841	12.471	0.072	0.072	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.879	0.946	11.757	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.048	0.027	10.800	0.025	0.025	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.855	0.939	5.678	-1.011	-1.011	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.941	0.956	6.976	0.101	0.101	0.000	0.000	0.000	0.000
219	A	219	ILE	0	0.016	0.044	9.725	0.024	0.024	0.000	0.000	0.000	0.000
220	A	220	PRO	0	0.005	0.018	13.071	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.059	0.018	15.381	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.050	0.031	17.376	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.086	0.038	19.159	0.011	0.011	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.074	0.052	19.958	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.953	0.984	16.499	0.157	0.157	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.017	-0.009	13.680	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.000	0.009	15.577	-0.022	-0.022	0.000	0.000	0.000	0.000
228	A	228	GLU	-1	-0.739	-0.842	11.100	-0.666	-0.666	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.790	0.875	8.149	0.305	0.305	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.016	0.009	6.275	-0.281	-0.281	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.890	0.937	2.626	-2.255	-1.971	1.242	-0.654	-0.873	-0.001
232	A	232	ILE	0	0.012	0.012	3.357	-1.357	-1.027	0.061	-0.365	-0.026	-0.003
233	A	233	GLY	0	0.031	0.022	5.576	0.125	0.125	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.032	-0.033	6.355	0.248	0.248	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.886	0.961	8.156	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.071	-0.025	7.087	-0.043	-0.043	0.000	0.000	0.000	0.000
237	A	237	ALA	0	0.059	0.030	8.480	0.049	0.049	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.060	-0.028	10.204	-0.115	-0.115	0.000	0.000	0.000	0.000
239	A	239	MET	0	0.008	0.022	12.836	0.033	0.033	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.008	-0.004	15.724	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	241	ARG	1	0.900	0.950	18.744	0.165	0.165	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.011	0.012	22.117	0.008	0.008	0.000	0.000	0.000	0.000
243	A	243	ALA	0	0.081	0.029	25.231	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.801	-0.881	22.159	-0.127	-0.127	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.030	-0.013	22.422	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.017	0.024	24.635	0.009	0.009	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.832	-0.880	26.850	-0.054	-0.054	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.056	0.001	24.501	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	GLY	0	0.034	0.047	26.601	0.007	0.007	0.000	0.000	0.000	0.000
250	A	250	PRO	-1	-0.851	-0.913	28.303	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	2001	HOH	0	-0.005	-0.002	4.316	0.440	0.485	0.000	-0.016	-0.028	0.000
252	A	2006	HOH	0	0.035	0.032	8.881	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	2007	HOH	0	0.000	-0.009	11.430	0.008	0.008	0.000	0.000	0.000	0.000
254	A	2012	HOH	0	-0.024	-0.015	15.017	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	2013	HOH	0	-0.023	-0.019	15.388	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	2020	HOH	0	-0.044	-0.031	21.735	0.006	0.006	0.000	0.000	0.000	0.000
257	A	2021	HOH	0	-0.032	-0.050	33.187	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	2025	HOH	0	-0.008	-0.003	27.079	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2028	HOH	0	-0.021	-0.018	25.554	0.001	0.001	0.000	0.000	0.000	0.000
260	A	2029	HOH	0	-0.047	-0.045	24.518	0.000	0.000	0.000	0.000	0.000	0.000
261	A	2031	HOH	0	0.007	0.004	21.462	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	2032	HOH	0	-0.030	-0.018	18.291	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	2034	HOH	0	-0.009	-0.015	26.695	0.001	0.001	0.000	0.000	0.000	0.000
264	A	2035	HOH	0	-0.043	-0.038	28.342	0.002	0.002	0.000	0.000	0.000	0.000
265	A	2038	HOH	0	0.010	-0.013	27.200	0.001	0.001	0.000	0.000	0.000	0.000
266	A	2039	HOH	0	-0.039	-0.032	28.711	0.002	0.002	0.000	0.000	0.000	0.000
267	A	2040	HOH	0	-0.015	0.006	28.607	0.002	0.002	0.000	0.000	0.000	0.000
268	A	2044	HOH	0	-0.003	-0.007	21.172	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	2045	HOH	0	0.025	0.022	31.309	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2046	HOH	0	-0.021	-0.021	25.506	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	2047	HOH	0	0.031	0.028	28.124	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2049	HOH	0	-0.020	-0.018	31.538	0.001	0.001	0.000	0.000	0.000	0.000
273	A	2050	HOH	0	-0.002	0.021	31.447	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	2051	HOH	0	-0.022	-0.028	23.711	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	2052	HOH	0	0.041	0.018	30.283	0.000	0.000	0.000	0.000	0.000	0.000
276	A	2053	HOH	0	-0.010	-0.019	27.179	0.001	0.001	0.000	0.000	0.000	0.000
277	A	2054	HOH	0	0.038	0.015	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	2058	HOH	0	-0.013	-0.043	20.311	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	2060	HOH	0	-0.033	-0.059	35.208	0.001	0.001	0.000	0.000	0.000	0.000
280	A	2061	HOH	0	-0.011	-0.005	19.297	0.005	0.005	0.000	0.000	0.000	0.000
281	A	2062	HOH	0	-0.025	-0.008	18.358	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	2070	HOH	0	0.000	-0.005	19.807	0.009	0.009	0.000	0.000	0.000	0.000
283	A	2077	HOH	0	0.003	0.000	19.255	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2078	HOH	0	-0.051	-0.048	19.949	0.010	0.010	0.000	0.000	0.000	0.000
285	A	2079	HOH	0	0.017	0.020	18.838	0.005	0.005	0.000	0.000	0.000	0.000
286	A	2084	HOH	0	-0.033	-0.031	23.858	0.001	0.001	0.000	0.000	0.000	0.000
287	A	2085	HOH	0	-0.043	-0.059	40.028	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2086	HOH	0	-0.036	-0.023	20.666	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	2087	HOH	0	-0.049	-0.036	21.974	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2094	HOH	0	-0.015	-0.013	28.440	0.004	0.004	0.000	0.000	0.000	0.000
291	A	2096	HOH	0	-0.063	-0.046	30.666	0.003	0.003	0.000	0.000	0.000	0.000
292	A	2097	HOH	0	0.008	0.017	30.275	0.002	0.002	0.000	0.000	0.000	0.000
293	A	2099	HOH	0	-0.037	-0.034	27.736	0.000	0.000	0.000	0.000	0.000	0.000
294	A	2101	HOH	0	0.000	-0.016	32.320	0.003	0.003	0.000	0.000	0.000	0.000
295	A	2111	HOH	0	-0.023	-0.018	23.540	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2112	HOH	0	-0.029	-0.035	21.474	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	2113	HOH	0	-0.015	-0.017	21.680	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	2116	HOH	0	0.005	-0.006	27.582	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2125	HOH	0	-0.007	-0.001	22.354	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	2126	HOH	0	-0.017	-0.015	29.218	0.003	0.003	0.000	0.000	0.000	0.000
301	A	2127	HOH	0	-0.027	-0.021	22.351	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2131	HOH	0	-0.030	-0.037	30.546	0.002	0.002	0.000	0.000	0.000	0.000
303	A	2132	HOH	0	0.017	0.005	31.377	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	2136	HOH	0	0.049	0.028	24.914	0.002	0.002	0.000	0.000	0.000	0.000
305	A	2138	HOH	0	-0.018	-0.005	31.839	0.002	0.002	0.000	0.000	0.000	0.000
306	A	2140	HOH	0	-0.043	-0.032	35.011	0.000	0.000	0.000	0.000	0.000	0.000
307	A	2143	HOH	0	-0.011	-0.011	33.222	0.002	0.002	0.000	0.000	0.000	0.000
308	A	2144	HOH	0	-0.020	-0.003	28.597	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	2146	HOH	0	-0.036	-0.044	26.798	0.001	0.001	0.000	0.000	0.000	0.000
310	A	2147	HOH	0	-0.048	-0.044	26.225	0.002	0.002	0.000	0.000	0.000	0.000
311	A	2148	HOH	0	-0.067	-0.059	29.416	0.001	0.001	0.000	0.000	0.000	0.000
312	A	2154	HOH	0	-0.015	-0.009	36.071	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	2157	HOH	0	-0.035	-0.018	34.856	0.000	0.000	0.000	0.000	0.000	0.000
314	A	2158	HOH	0	-0.047	-0.025	39.159	0.000	0.000	0.000	0.000	0.000	0.000
315	A	2162	HOH	0	-0.036	-0.035	34.927	0.001	0.001	0.000	0.000	0.000	0.000
316	A	2163	HOH	0	0.033	0.017	35.061	0.000	0.000	0.000	0.000	0.000	0.000
317	A	2164	HOH	0	-0.005	0.014	37.165	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2165	HOH	0	-0.031	-0.028	42.044	0.000	0.000	0.000	0.000	0.000	0.000
319	A	2167	HOH	0	-0.007	0.000	37.386	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2168	HOH	0	-0.042	-0.045	42.081	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2169	HOH	0	-0.020	-0.018	41.953	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	2170	HOH	0	0.010	0.007	42.006	0.000	0.000	0.000	0.000	0.000	0.000
323	A	2172	HOH	0	-0.024	-0.020	41.841	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2173	HOH	0	-0.037	-0.030	30.315	0.001	0.001	0.000	0.000	0.000	0.000
325	A	2176	HOH	0	-0.025	-0.017	41.313	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2177	HOH	0	0.003	-0.006	37.026	0.000	0.000	0.000	0.000	0.000	0.000
327	A	2178	HOH	0	-0.045	-0.038	41.397	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2179	HOH	0	-0.051	-0.042	40.587	0.001	0.001	0.000	0.000	0.000	0.000
329	A	2181	HOH	0	-0.055	-0.048	36.310	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2186	HOH	0	-0.021	-0.020	46.592	0.000	0.000	0.000	0.000	0.000	0.000
331	A	2188	HOH	0	0.032	0.026	37.156	0.000	0.000	0.000	0.000	0.000	0.000
332	A	2189	HOH	0	-0.022	-0.029	40.840	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2190	HOH	0	-0.062	-0.054	44.649	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	2191	HOH	0	-0.050	-0.065	44.957	0.000	0.000	0.000	0.000	0.000	0.000
335	A	2192	HOH	0	-0.052	-0.052	49.020	0.000	0.000	0.000	0.000	0.000	0.000
336	A	2194	HOH	0	-0.064	-0.047	46.177	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2196	HOH	0	0.008	0.002	48.521	0.000	0.000	0.000	0.000	0.000	0.000
338	A	2197	HOH	0	0.001	0.021	44.495	0.001	0.001	0.000	0.000	0.000	0.000
339	A	2198	HOH	0	-0.009	-0.002	42.338	0.000	0.000	0.000	0.000	0.000	0.000
340	A	2199	HOH	0	0.063	0.045	35.402	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2200	HOH	0	-0.032	-0.034	32.148	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	2201	HOH	0	-0.004	0.001	33.791	0.000	0.000	0.000	0.000	0.000	0.000
343	A	2202	HOH	0	0.027	0.027	39.828	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2203	HOH	0	0.002	0.001	31.419	0.000	0.000	0.000	0.000	0.000	0.000
345	A	2205	HOH	0	-0.054	-0.085	34.648	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2206	HOH	0	-0.044	-0.032	31.234	0.000	0.000	0.000	0.000	0.000	0.000
347	A	2208	HOH	0	-0.042	-0.030	36.192	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2211	HOH	0	-0.048	-0.037	30.166	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	2213	HOH	0	-0.031	-0.025	37.360	0.001	0.001	0.000	0.000	0.000	0.000
350	A	2218	HOH	0	-0.038	-0.033	38.868	0.001	0.001	0.000	0.000	0.000	0.000
351	A	2219	HOH	0	-0.012	-0.007	39.589	0.001	0.001	0.000	0.000	0.000	0.000
352	A	2220	HOH	0	-0.039	-0.028	28.733	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	2221	HOH	0	-0.031	-0.021	26.960	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	2222	HOH	0	-0.048	-0.033	32.930	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2223	HOH	0	-0.064	-0.038	27.248	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	2224	HOH	0	-0.049	-0.033	31.622	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2225	HOH	0	-0.035	-0.026	36.671	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2226	HOH	0	0.031	0.020	39.953	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	2227	HOH	0	-0.037	-0.033	37.611	0.001	0.001	0.000	0.000	0.000	0.000
360	A	2228	HOH	0	-0.041	-0.035	35.188	0.001	0.001	0.000	0.000	0.000	0.000
361	A	2231	HOH	0	-0.030	-0.018	37.165	0.000	0.000	0.000	0.000	0.000	0.000
362	A	2232	HOH	0	-0.043	-0.041	37.137	0.000	0.000	0.000	0.000	0.000	0.000
363	A	2233	HOH	0	0.038	0.032	39.460	0.000	0.000	0.000	0.000	0.000	0.000
364	A	2237	HOH	0	0.017	-0.008	36.018	0.001	0.001	0.000	0.000	0.000	0.000
365	A	2238	HOH	0	-0.033	-0.030	36.826	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	2239	HOH	0	-0.056	-0.068	36.416	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2240	HOH	0	0.003	0.001	35.703	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	2242	HOH	0	-0.052	-0.045	31.888	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2243	HOH	0	-0.004	0.000	34.516	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	2244	HOH	0	-0.080	-0.082	28.919	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	2245	HOH	0	-0.023	-0.019	30.440	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	2246	HOH	0	-0.050	-0.053	36.104	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2247	HOH	0	-0.024	-0.015	37.983	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	2248	HOH	0	-0.007	-0.013	35.882	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2250	HOH	0	-0.010	-0.021	38.483	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	2251	HOH	0	0.046	0.030	41.401	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2252	HOH	0	-0.004	-0.009	40.517	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	2253	HOH	0	0.002	0.014	36.661	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2254	HOH	0	-0.021	-0.020	37.607	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	2255	HOH	0	-0.032	-0.037	39.934	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2256	HOH	0	-0.042	-0.034	39.283	0.001	0.001	0.000	0.000	0.000	0.000
382	A	2257	HOH	0	-0.054	-0.056	34.786	0.001	0.001	0.000	0.000	0.000	0.000
383	A	2258	HOH	0	-0.036	-0.020	40.758	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2261	HOH	0	-0.002	-0.011	34.826	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	2262	HOH	0	0.052	0.070	35.914	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	2263	HOH	0	0.022	0.013	33.009	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2264	HOH	0	-0.063	-0.057	30.863	0.002	0.002	0.000	0.000	0.000	0.000
388	A	2265	HOH	0	-0.008	-0.007	30.704	0.002	0.002	0.000	0.000	0.000	0.000
389	A	2266	HOH	0	-0.020	-0.027	16.607	0.010	0.010	0.000	0.000	0.000	0.000
390	A	2267	HOH	0	-0.014	-0.026	13.379	0.014	0.014	0.000	0.000	0.000	0.000
391	A	2268	HOH	0	-0.046	-0.042	21.649	0.004	0.004	0.000	0.000	0.000	0.000
392	A	2269	HOH	0	-0.024	-0.017	19.357	0.005	0.005	0.000	0.000	0.000	0.000
393	A	2270	HOH	0	-0.026	-0.045	16.314	0.003	0.003	0.000	0.000	0.000	0.000
394	A	2271	HOH	0	0.019	0.011	18.895	0.000	0.000	0.000	0.000	0.000	0.000
395	A	2274	HOH	0	-0.001	0.010	27.517	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	2275	HOH	0	0.009	0.004	14.306	0.009	0.009	0.000	0.000	0.000	0.000
397	A	2276	HOH	0	-0.021	-0.021	18.230	0.007	0.007	0.000	0.000	0.000	0.000
398	A	2278	HOH	0	-0.045	-0.034	21.823	0.002	0.002	0.000	0.000	0.000	0.000
399	A	2280	HOH	0	-0.019	-0.026	11.939	0.024	0.024	0.000	0.000	0.000	0.000
400	A	2281	HOH	0	-0.031	-0.027	15.758	0.002	0.002	0.000	0.000	0.000	0.000
401	A	2282	HOH	0	-0.008	-0.004	19.258	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	2284	HOH	0	-0.005	-0.010	24.014	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	2285	HOH	0	-0.041	-0.030	27.532	0.000	0.000	0.000	0.000	0.000	0.000
404	A	2287	HOH	0	-0.029	-0.023	22.612	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	2288	HOH	0	-0.057	-0.053	28.404	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2289	HOH	0	-0.022	-0.021	29.874	0.002	0.002	0.000	0.000	0.000	0.000
407	A	2290	HOH	0	-0.037	-0.027	29.571	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	2291	HOH	0	-0.046	-0.041	33.392	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2292	HOH	0	-0.030	-0.028	33.833	0.001	0.001	0.000	0.000	0.000	0.000
410	A	2293	HOH	0	-0.037	-0.040	32.908	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	2294	HOH	0	-0.057	-0.038	32.070	0.001	0.001	0.000	0.000	0.000	0.000
412	A	2296	HOH	0	0.010	0.011	32.861	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2298	HOH	0	-0.004	-0.016	30.941	0.002	0.002	0.000	0.000	0.000	0.000
414	A	2299	HOH	0	0.001	-0.009	6.951	-0.029	-0.029	0.000	0.000	0.000	0.000
415	A	2300	HOH	0	-0.011	-0.009	5.657	0.231	0.231	0.000	0.000	0.000	0.000
416	A	2301	HOH	0	-0.011	-0.031	20.618	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	2302	HOH	0	-0.006	-0.032	15.084	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	2303	HOH	0	-0.078	-0.066	19.719	0.005	0.005	0.000	0.000	0.000	0.000
419	A	2304	HOH	0	0.038	0.037	16.891	-0.006	-0.006	0.000	0.000	0.000	0.000
420	A	2305	HOH	0	-0.038	-0.033	19.496	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	2306	HOH	0	-0.041	-0.034	14.299	-0.007	-0.007	0.000	0.000	0.000	0.000
422	A	2307	HOH	0	-0.029	-0.019	16.206	0.003	0.003	0.000	0.000	0.000	0.000
423	A	2308	HOH	0	-0.036	-0.029	12.921	-0.041	-0.041	0.000	0.000	0.000	0.000
424	A	2309	HOH	0	-0.032	-0.031	14.938	0.002	0.002	0.000	0.000	0.000	0.000
425	A	2311	HOH	0	0.022	0.008	9.587	0.015	0.015	0.000	0.000	0.000	0.000
426	A	2312	HOH	0	0.056	0.044	12.432	0.012	0.012	0.000	0.000	0.000	0.000
427	A	2313	HOH	0	0.032	0.027	14.643	0.000	0.000	0.000	0.000	0.000	0.000
428	A	2314	HOH	0	0.038	0.014	6.058	0.256	0.256	0.000	0.000	0.000	0.000
429	A	2318	HOH	0	-0.038	-0.012	23.398	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2319	HOH	0	-0.042	-0.030	28.992	0.000	0.000	0.000	0.000	0.000	0.000
431	A	2320	HOH	0	0.007	-0.007	23.003	-0.004	-0.004	0.000	0.000	0.000	0.000
432	A	2321	HOH	0	-0.045	-0.040	25.699	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2324	HOH	0	-0.064	-0.056	26.750	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2325	HOH	0	-0.055	-0.038	31.028	0.002	0.002	0.000	0.000	0.000	0.000
435	A	2326	HOH	0	-0.031	-0.023	30.398	0.001	0.001	0.000	0.000	0.000	0.000
436	A	2327	HOH	0	-0.020	-0.018	31.914	0.002	0.002	0.000	0.000	0.000	0.000
437	A	2328	HOH	0	-0.001	0.013	30.576	0.000	0.000	0.000	0.000	0.000	0.000
438	A	2329	HOH	0	-0.078	-0.071	28.876	0.001	0.001	0.000	0.000	0.000	0.000
439	A	2331	HOH	0	-0.061	-0.040	28.515	0.001	0.001	0.000	0.000	0.000	0.000
440	A	2332	HOH	0	-0.040	-0.031	26.798	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	2334	HOH	0	-0.055	-0.032	30.296	-0.001	-0.001	0.000	0.000	0.000	0.000

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