FMO DATABASE

FMODB ID: PGYL1

Calculation Name: 4RAX-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RAX

Chain ID: A

ChEMBL ID:

UniProt ID: E2JF22

Base Structure: X-ray

Registration Date: 2018-07-26

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	432
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3583502.420496
FMO2-HF: Nuclear repulsion	3477886.76749
FMO2-HF: Total energy	-105615.653006
FMO2-MP2: Total energy	-105920.007674

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:2217:ACE)

Summations of interaction energy for fragment #1(A:2217: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.
0.574	1.877	0.086	-0.698	-0.689	-0.001

Interaction energy analysis for fragmet #1(A:2217:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.007

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	2219	VAL	0	-0.060	-0.014	3.803	0.984	1.815	-0.016	-0.390	-0.424	0.000
4	A	2220	VAL	0	0.015	0.015	7.268	-0.038	-0.038	0.000	0.000	0.000	0.000
5	A	2221	ASN	0	0.027	0.021	10.119	0.073	0.073	0.000	0.000	0.000	0.000
6	A	2222	GLN	0	0.065	0.055	12.803	0.034	0.034	0.000	0.000	0.000	0.000
7	A	2223	PRO	0	0.015	0.019	15.896	0.004	0.004	0.000	0.000	0.000	0.000
8	A	2224	ILE	0	-0.021	-0.002	19.330	0.016	0.016	0.000	0.000	0.000	0.000
9	A	2225	ASP	-1	-0.732	-0.831	21.683	-0.101	-0.101	0.000	0.000	0.000	0.000
10	A	2226	VAL	0	-0.004	0.012	23.263	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	2227	THR	0	0.004	0.011	25.657	0.016	0.016	0.000	0.000	0.000	0.000
12	A	2228	VAL	0	-0.007	0.009	28.849	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	2229	THR	0	-0.023	-0.020	31.062	0.008	0.008	0.000	0.000	0.000	0.000
14	A	2230	LEU	0	0.028	0.018	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	2231	LYS	1	0.793	0.903	37.361	0.066	0.066	0.000	0.000	0.000	0.000
16	A	2232	LEU	0	0.041	0.021	39.906	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	2233	GLY	0	0.027	0.006	43.051	0.001	0.001	0.000	0.000	0.000	0.000
18	A	2234	GLY	0	0.025	0.003	42.615	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	2235	TYR	0	-0.011	-0.013	44.576	0.001	0.001	0.000	0.000	0.000	0.000
20	A	2236	GLU	-1	-0.771	-0.858	43.558	-0.056	-0.056	0.000	0.000	0.000	0.000
21	A	2237	PRO	0	-0.018	0.008	39.046	0.002	0.002	0.000	0.000	0.000	0.000
22	A	2238	LEU	0	0.042	0.024	41.220	0.002	0.002	0.000	0.000	0.000	0.000
23	A	2239	PHE	0	0.019	0.007	34.161	0.002	0.002	0.000	0.000	0.000	0.000
24	A	2240	THR	0	-0.055	-0.019	35.533	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	2241	MET	0	0.027	0.038	31.977	0.003	0.003	0.000	0.000	0.000	0.000
26	A	2242	SER	0	0.007	-0.019	29.922	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	2243	ALA	0	-0.032	0.004	27.232	0.006	0.006	0.000	0.000	0.000	0.000
28	A	2244	GLN	0	-0.011	-0.032	25.850	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	2245	GLN	0	0.018	0.052	24.495	0.006	0.006	0.000	0.000	0.000	0.000
30	A	2246	PRO	0	-0.035	-0.025	25.586	0.005	0.005	0.000	0.000	0.000	0.000
31	A	2247	SER	0	0.034	0.023	26.433	0.005	0.005	0.000	0.000	0.000	0.000
32	A	2248	ILE	0	-0.029	0.016	21.023	0.000	0.000	0.000	0.000	0.000	0.000
33	A	2249	VAL	0	0.012	0.023	22.487	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	2250	PRO	0	0.046	0.032	17.402	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	2251	PHE	0	0.042	0.017	17.722	0.023	0.023	0.000	0.000	0.000	0.000
36	A	2252	THR	0	-0.014	-0.005	18.133	0.002	0.002	0.000	0.000	0.000	0.000
37	A	2253	PRO	0	0.036	-0.010	17.971	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	2254	GLN	0	-0.004	0.019	19.753	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	2255	ALA	0	0.033	0.030	21.311	0.000	0.000	0.000	0.000	0.000	0.000
40	A	2256	TYR	0	-0.001	-0.009	15.130	0.008	0.008	0.000	0.000	0.000	0.000
41	A	2257	GLU	-1	-0.927	-0.956	20.040	0.014	0.014	0.000	0.000	0.000	0.000
42	A	2258	GLU	-1	-0.793	-0.877	22.522	-0.026	-0.026	0.000	0.000	0.000	0.000
43	A	2259	LEU	0	-0.035	-0.003	19.800	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	2260	SER	0	-0.008	-0.015	20.462	0.000	0.000	0.000	0.000	0.000	0.000
45	A	2261	GLN	0	0.022	0.005	22.697	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	2262	GLN	0	0.052	0.093	26.178	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	2263	PHE	0	-0.010	-0.022	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	2264	ASP	-1	-0.826	-0.889	25.104	0.003	0.003	0.000	0.000	0.000	0.000
49	A	2265	PRO	0	-0.054	-0.014	26.120	0.003	0.003	0.000	0.000	0.000	0.000
50	A	2266	TYR	0	0.005	0.009	26.187	0.002	0.002	0.000	0.000	0.000	0.000
51	A	2267	PRO	0	0.017	0.001	23.899	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	2268	LEU	0	0.009	0.012	22.239	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	2269	ALA	0	0.066	0.032	21.472	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	2270	MET	0	0.008	0.019	19.917	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	2271	GLN	0	-0.041	-0.023	18.028	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	2272	PHE	0	0.023	0.032	16.454	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	2273	ILE	0	0.076	0.024	15.773	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	2274	SER	0	-0.021	0.057	15.047	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	2275	GLN	0	-0.012	-0.007	11.682	0.026	0.026	0.000	0.000	0.000	0.000
60	A	2276	TYR	0	-0.049	-0.040	10.558	-0.077	-0.077	0.000	0.000	0.000	0.000
61	A	2277	SER	0	0.020	0.002	9.843	0.086	0.086	0.000	0.000	0.000	0.000
62	A	2278	PRO	0	0.031	0.004	11.920	-0.038	-0.038	0.000	0.000	0.000	0.000
63	A	2279	GLU	-1	-0.798	-0.853	9.095	-0.195	-0.195	0.000	0.000	0.000	0.000
64	A	2280	ASP	-1	-0.721	-0.825	9.938	-0.541	-0.541	0.000	0.000	0.000	0.000
65	A	2281	ILE	0	-0.038	-0.004	12.825	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	2282	VAL	0	-0.028	-0.004	16.520	0.017	0.017	0.000	0.000	0.000	0.000
67	A	2283	THR	0	0.019	0.005	19.630	0.002	0.002	0.000	0.000	0.000	0.000
68	A	2284	ALA	0	-0.017	-0.003	23.335	0.002	0.002	0.000	0.000	0.000	0.000
69	A	2285	GLN	0	0.050	0.008	25.254	0.007	0.007	0.000	0.000	0.000	0.000
70	A	2286	ILE	0	-0.012	0.002	28.017	0.002	0.002	0.000	0.000	0.000	0.000
71	A	2287	GLU	-1	-0.704	-0.826	30.718	-0.049	-0.049	0.000	0.000	0.000	0.000
72	A	2288	GLY	0	0.062	0.018	34.277	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	2289	SER	0	-0.065	-0.032	36.783	0.003	0.003	0.000	0.000	0.000	0.000
74	A	2290	SER	0	-0.026	-0.018	38.122	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	2291	GLY	0	0.021	0.021	37.331	0.002	0.002	0.000	0.000	0.000	0.000
76	A	2292	ALA	0	-0.042	-0.021	38.276	0.002	0.002	0.000	0.000	0.000	0.000
77	A	2293	LEU	0	0.019	0.006	41.163	0.001	0.001	0.000	0.000	0.000	0.000
78	A	2294	TRP	0	-0.027	-0.031	44.167	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	2295	ARG	1	0.936	0.967	42.020	0.052	0.052	0.000	0.000	0.000	0.000
80	A	2296	ILE	0	-0.051	0.014	46.673	0.001	0.001	0.000	0.000	0.000	0.000
81	A	2297	SER	0	0.094	0.054	48.921	0.002	0.002	0.000	0.000	0.000	0.000
82	A	2298	PRO	0	0.088	0.029	52.393	0.000	0.000	0.000	0.000	0.000	0.000
83	A	2299	PRO	0	0.019	0.021	55.217	0.000	0.000	0.000	0.000	0.000	0.000
84	A	2300	SER	0	0.076	0.015	50.600	0.000	0.000	0.000	0.000	0.000	0.000
85	A	2301	ARG	1	0.756	0.865	51.598	0.032	0.032	0.000	0.000	0.000	0.000
86	A	2302	ALA	0	-0.022	-0.007	52.716	0.000	0.000	0.000	0.000	0.000	0.000
87	A	2303	GLN	0	0.034	0.048	52.549	0.001	0.001	0.000	0.000	0.000	0.000
88	A	2304	MET	0	0.043	0.034	47.311	0.000	0.000	0.000	0.000	0.000	0.000
89	A	2305	LYS	1	0.912	0.964	51.656	0.028	0.028	0.000	0.000	0.000	0.000
90	A	2306	GLN	0	0.042	0.018	53.916	0.001	0.001	0.000	0.000	0.000	0.000
91	A	2307	GLU	-1	-0.743	-0.817	49.689	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	2308	LEU	0	-0.005	0.010	48.028	0.000	0.000	0.000	0.000	0.000	0.000
93	A	2309	TYR	0	-0.016	-0.012	51.963	0.000	0.000	0.000	0.000	0.000	0.000
94	A	2310	ASN	0	-0.023	0.018	55.418	0.001	0.001	0.000	0.000	0.000	0.000
95	A	2311	GLY	0	0.031	0.069	53.758	0.001	0.001	0.000	0.000	0.000	0.000
96	A	2312	THR	0	0.008	-0.007	54.575	0.000	0.000	0.000	0.000	0.000	0.000
97	A	2313	ALA	0	0.047	0.034	50.422	0.000	0.000	0.000	0.000	0.000	0.000
98	A	2314	ASP	-1	-0.801	-0.881	46.121	-0.040	-0.040	0.000	0.000	0.000	0.000
99	A	2315	ILE	0	-0.083	-0.033	45.672	0.000	0.000	0.000	0.000	0.000	0.000
100	A	2316	THR	0	0.018	0.014	39.965	0.000	0.000	0.000	0.000	0.000	0.000
101	A	2317	LEU	0	-0.026	-0.007	39.504	0.001	0.001	0.000	0.000	0.000	0.000
102	A	2318	ARG	1	0.897	0.926	34.997	0.076	0.076	0.000	0.000	0.000	0.000
103	A	2319	PHE	0	0.039	0.015	30.232	0.002	0.002	0.000	0.000	0.000	0.000
104	A	2320	THR	0	-0.022	-0.011	31.124	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	2321	TRP	0	0.027	0.002	24.845	0.011	0.011	0.000	0.000	0.000	0.000
106	A	2322	ASN	0	0.026	-0.002	25.609	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	2323	PHE	0	0.006	0.003	20.795	0.008	0.008	0.000	0.000	0.000	0.000
108	A	2324	GLN	0	0.013	0.001	21.856	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	2325	ARG	1	0.776	0.895	16.288	0.351	0.351	0.000	0.000	0.000	0.000
110	A	2326	ASP	-1	-0.733	-0.865	17.207	-0.205	-0.205	0.000	0.000	0.000	0.000
111	A	2327	LEU	0	0.039	0.017	16.069	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	2328	ALA	0	-0.034	0.005	15.848	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	2329	LYS	1	0.909	0.964	12.446	0.251	0.251	0.000	0.000	0.000	0.000
114	A	2330	GLY	0	0.058	0.039	11.221	-0.104	-0.104	0.000	0.000	0.000	0.000
115	A	2331	GLY	0	0.012	0.027	11.900	0.050	0.050	0.000	0.000	0.000	0.000
116	A	2332	THR	0	-0.020	-0.020	13.264	0.046	0.046	0.000	0.000	0.000	0.000
117	A	2333	VAL	0	0.004	0.011	16.597	0.054	0.054	0.000	0.000	0.000	0.000
118	A	2334	GLU	-1	-0.712	-0.803	18.259	-0.201	-0.201	0.000	0.000	0.000	0.000
119	A	2335	TYR	0	0.012	0.016	20.280	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	2336	THR	0	-0.005	0.008	19.029	0.003	0.003	0.000	0.000	0.000	0.000
121	A	2337	ASN	0	0.111	0.112	21.807	0.015	0.015	0.000	0.000	0.000	0.000
122	A	2338	GLU	-1	-0.715	-0.778	24.999	-0.121	-0.121	0.000	0.000	0.000	0.000
123	A	2339	LYS	1	0.862	0.934	27.523	0.097	0.097	0.000	0.000	0.000	0.000
124	A	2340	HIS	0	0.032	0.054	30.742	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	2341	THR	0	-0.081	-0.054	32.823	0.001	0.001	0.000	0.000	0.000	0.000
126	A	2342	LEU	0	0.016	0.036	36.518	0.001	0.001	0.000	0.000	0.000	0.000
127	A	2343	GLU	-1	-0.773	-0.842	39.559	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	2344	LEU	0	-0.026	-0.012	42.962	0.002	0.002	0.000	0.000	0.000	0.000
129	A	2345	ALA	0	0.093	0.045	45.644	0.001	0.001	0.000	0.000	0.000	0.000
130	A	2346	PRO	0	0.026	0.014	48.715	0.001	0.001	0.000	0.000	0.000	0.000
131	A	2347	ASN	0	-0.051	-0.018	52.110	0.001	0.001	0.000	0.000	0.000	0.000
132	A	2348	SER	0	0.015	0.030	49.143	0.001	0.001	0.000	0.000	0.000	0.000
133	A	2349	THR	0	0.022	-0.017	50.274	0.000	0.000	0.000	0.000	0.000	0.000
134	A	2350	ALA	0	0.077	0.047	46.072	0.000	0.000	0.000	0.000	0.000	0.000
135	A	2351	ARG	1	0.782	0.898	48.179	0.036	0.036	0.000	0.000	0.000	0.000
136	A	2352	ARG	1	0.905	0.935	49.348	0.026	0.026	0.000	0.000	0.000	0.000
137	A	2353	GLN	0	0.010	0.004	49.558	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	2354	LEU	0	0.058	0.033	45.462	0.000	0.000	0.000	0.000	0.000	0.000
139	A	2355	ALA	0	0.016	0.006	49.051	0.000	0.000	0.000	0.000	0.000	0.000
140	A	2356	GLN	0	0.041	0.024	52.129	0.001	0.001	0.000	0.000	0.000	0.000
141	A	2357	LEU	0	-0.003	0.033	47.513	0.001	0.001	0.000	0.000	0.000	0.000
142	A	2358	LEU	0	0.015	0.015	50.111	0.000	0.000	0.000	0.000	0.000	0.000
143	A	2359	GLU	-1	-0.807	-0.840	52.985	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	2360	GLY	0	-0.020	0.009	53.785	0.001	0.001	0.000	0.000	0.000	0.000
145	A	2361	ARG	1	0.912	1.003	54.844	0.024	0.024	0.000	0.000	0.000	0.000
146	A	2362	PRO	0	0.035	0.024	52.169	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	2363	ASP	-1	-0.836	-0.926	51.039	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	2364	GLN	0	0.005	0.022	51.371	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	2365	SER	0	0.036	0.011	46.318	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	2366	VAL	0	-0.054	-0.023	45.053	0.002	0.002	0.000	0.000	0.000	0.000
151	A	2367	VAL	0	0.025	0.013	41.944	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	2368	ILE	0	-0.045	-0.018	40.175	0.002	0.002	0.000	0.000	0.000	0.000
153	A	2369	PRO	0	0.043	0.019	39.794	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	2370	HIS	0	-0.005	0.013	35.998	0.001	0.001	0.000	0.000	0.000	0.000
155	A	2371	LEU	0	0.015	0.003	35.796	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	2372	PHE	0	0.014	-0.005	29.350	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	2373	PRO	0	0.003	0.012	27.794	0.003	0.003	0.000	0.000	0.000	0.000
158	A	2374	LYS	1	0.857	0.930	26.516	0.063	0.063	0.000	0.000	0.000	0.000
159	A	2375	TYR	0	-0.003	0.009	22.960	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	2376	ILE	0	0.024	0.007	22.107	0.000	0.000	0.000	0.000	0.000	0.000
161	A	2377	ARG	1	0.894	0.954	14.851	0.304	0.304	0.000	0.000	0.000	0.000
162	A	2378	ALA	0	0.001	-0.003	17.292	0.015	0.015	0.000	0.000	0.000	0.000
163	A	2379	PRO	0	-0.030	0.005	14.976	-0.060	-0.060	0.000	0.000	0.000	0.000
164	A	2380	ASN	0	0.029	-0.024	10.265	0.035	0.035	0.000	0.000	0.000	0.000
165	A	2381	GLY	0	-0.009	0.003	14.614	0.025	0.025	0.000	0.000	0.000	0.000
166	A	2382	PRO	0	0.032	0.012	18.138	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	2383	GLU	-1	-0.781	-0.846	21.253	-0.130	-0.130	0.000	0.000	0.000	0.000
168	A	2384	ALA	0	-0.012	-0.001	21.119	-0.018	-0.018	0.000	0.000	0.000	0.000
169	A	2385	ASN	0	0.016	0.027	22.027	0.025	0.025	0.000	0.000	0.000	0.000
170	A	2386	PRO	0	0.060	0.032	22.606	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	2387	VAL	0	-0.062	-0.028	20.431	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	2388	LYS	1	0.976	0.987	22.946	0.109	0.109	0.000	0.000	0.000	0.000
173	A	2389	GLN	0	-0.012	0.035	19.356	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	2390	LEU	0	-0.022	-0.008	21.482	0.008	0.008	0.000	0.000	0.000	0.000
175	A	2391	GLN	0	-0.057	-0.013	24.915	0.008	0.008	0.000	0.000	0.000	0.000
176	A	2392	PRO	0	-0.004	0.015	27.745	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	2393	ASP	-1	-0.825	-0.905	29.156	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	2394	GLU	-1	-0.982	-1.014	29.695	-0.074	-0.074	0.000	0.000	0.000	0.000
179	A	2395	GLU	-1	-0.836	-0.908	31.261	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	2396	GLU	-1	-0.931	-0.960	33.930	-0.040	-0.040	0.000	0.000	0.000	0.000
181	A	2397	ASP	-1	-0.829	-0.900	30.845	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	2398	TYR	0	-0.010	0.036	29.133	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	2399	LEU	0	0.016	0.004	31.341	0.006	0.006	0.000	0.000	0.000	0.000
184	A	2400	GLY	0	-0.005	-0.010	34.488	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	2401	VAL	0	-0.029	-0.010	36.089	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	2402	ARG	1	0.802	0.905	38.709	0.037	0.037	0.000	0.000	0.000	0.000
187	A	2403	ILE	0	0.009	0.003	41.135	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	2404	GLN	0	0.086	0.120	43.214	0.002	0.002	0.000	0.000	0.000	0.000
189	A	2405	LEU	0	-0.025	-0.001	45.042	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	2406	ARG	1	0.954	0.992	45.861	0.035	0.035	0.000	0.000	0.000	0.000
191	A	2407	ARG	1	0.858	0.896	48.306	0.028	0.028	0.000	0.000	0.000	0.000
192	A	2408	GLU	-1	-0.912	-0.943	49.784	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	2409	GLN	0	-0.045	-0.015	52.799	0.000	0.000	0.000	0.000	0.000	0.000
194	A	2410	VAL	0	0.004	0.018	54.501	0.000	0.000	0.000	0.000	0.000	0.000
195	A	2411	NME	0	-0.023	-0.022	56.722	0.001	0.001	0.000	0.000	0.000	0.000
196	A	2423	ACE	0	0.073	-0.010	54.216	0.000	0.000	0.000	0.000	0.000	0.000
197	A	2424	SER	0	0.041	0.013	55.111	0.000	0.000	0.000	0.000	0.000	0.000
198	A	2425	ASP	-1	-0.979	-0.906	56.932	-0.025	-0.025	0.000	0.000	0.000	0.000
199	A	2426	PHE	0	-0.008	-0.011	53.834	0.001	0.001	0.000	0.000	0.000	0.000
200	A	2427	LEU	0	0.001	0.011	49.699	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	2428	GLU	-1	-0.731	-0.845	49.032	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	2429	TRP	0	-0.021	-0.013	43.055	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	2430	TRP	0	0.012	0.009	42.329	0.002	0.002	0.000	0.000	0.000	0.000
204	A	2431	VAL	0	0.001	-0.009	40.883	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	2432	ILE	0	-0.023	0.001	35.384	0.002	0.002	0.000	0.000	0.000	0.000
206	A	2433	GLU	-1	-0.724	-0.838	37.474	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	2434	LEU	0	0.017	0.008	32.222	0.000	0.000	0.000	0.000	0.000	0.000
208	A	2435	GLN	0	0.058	0.059	36.843	0.001	0.001	0.000	0.000	0.000	0.000
209	A	2436	ASP	-1	-0.842	-0.871	37.269	-0.033	-0.033	0.000	0.000	0.000	0.000
210	A	2441	CYS	0	-0.066	-0.019	35.801	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	2438	LYS	1	0.915	0.946	37.121	0.030	0.030	0.000	0.000	0.000	0.000
212	A	2439	ALA	0	0.013	-0.001	35.819	0.001	0.001	0.000	0.000	0.000	0.000
213	A	2440	ASP	-1	-0.881	-0.932	34.422	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	2442	ASN	0	-0.029	0.002	35.898	0.000	0.000	0.000	0.000	0.000	0.000
215	A	2443	LEU	0	-0.018	-0.001	31.464	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	2444	LEU	0	-0.037	-0.010	32.161	0.003	0.003	0.000	0.000	0.000	0.000
217	A	2445	PRO	0	-0.029	-0.003	27.868	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	2446	MET	0	0.022	0.025	24.551	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	2447	VAL	0	-0.041	-0.012	21.063	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	2448	ILE	0	-0.006	-0.001	18.520	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	2449	PHE	0	0.016	0.006	15.880	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	2450	SER	0	0.031	-0.012	14.076	0.004	0.004	0.000	0.000	0.000	0.000
223	A	2451	ASP	-1	-0.794	-0.826	10.961	-0.469	-0.469	0.000	0.000	0.000	0.000
224	A	2452	LYS	1	0.804	0.876	5.223	0.628	0.628	0.000	0.000	0.000	0.000
225	A	2453	VAL	0	0.004	0.016	8.443	0.012	0.012	0.000	0.000	0.000	0.000
226	A	2454	SER	0	0.009	-0.001	6.682	-0.595	-0.595	0.000	0.000	0.000	0.000
227	A	2455	PRO	0	0.055	0.018	6.084	0.279	0.279	0.000	0.000	0.000	0.000
228	A	2456	PRO	0	0.033	0.068	9.208	0.006	0.006	0.000	0.000	0.000	0.000
229	A	2457	SER	0	-0.059	-0.029	12.876	0.041	0.041	0.000	0.000	0.000	0.000
230	A	2458	NME	0	0.019	0.026	14.987	0.005	0.005	0.000	0.000	0.000	0.000
231	A	2501	HOH	0	-0.005	-0.005	42.488	0.001	0.001	0.000	0.000	0.000	0.000
232	A	2502	HOH	0	0.017	-0.002	43.176	0.000	0.000	0.000	0.000	0.000	0.000
233	A	2503	HOH	0	-0.013	-0.015	35.485	0.000	0.000	0.000	0.000	0.000	0.000
234	A	2504	HOH	0	-0.035	-0.021	37.580	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	2505	HOH	0	0.000	-0.001	15.997	0.009	0.009	0.000	0.000	0.000	0.000
236	A	2506	HOH	0	-0.022	-0.017	12.691	0.012	0.012	0.000	0.000	0.000	0.000
237	A	2507	HOH	0	-0.022	-0.018	46.319	0.001	0.001	0.000	0.000	0.000	0.000
238	A	2508	HOH	0	0.000	0.006	29.944	0.003	0.003	0.000	0.000	0.000	0.000
239	A	2509	HOH	0	0.013	0.022	15.988	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	2510	HOH	0	-0.046	-0.038	25.900	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	2511	HOH	0	0.000	-0.002	28.476	0.000	0.000	0.000	0.000	0.000	0.000
242	A	2512	HOH	0	-0.051	-0.033	40.392	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	2513	HOH	0	0.006	-0.006	31.224	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	2514	HOH	0	-0.023	-0.027	12.633	0.030	0.030	0.000	0.000	0.000	0.000
245	A	2515	HOH	0	-0.016	-0.021	14.476	0.024	0.024	0.000	0.000	0.000	0.000
246	A	2516	HOH	0	-0.046	-0.045	49.499	0.001	0.001	0.000	0.000	0.000	0.000
247	A	2517	HOH	0	-0.029	-0.035	28.970	0.000	0.000	0.000	0.000	0.000	0.000
248	A	2518	HOH	0	-0.001	0.006	51.930	0.000	0.000	0.000	0.000	0.000	0.000
249	A	2519	HOH	0	-0.045	-0.038	31.108	0.000	0.000	0.000	0.000	0.000	0.000
250	A	2520	HOH	0	-0.002	-0.004	24.601	0.002	0.002	0.000	0.000	0.000	0.000
251	A	2521	HOH	0	0.006	-0.004	22.323	0.001	0.001	0.000	0.000	0.000	0.000
252	A	2522	HOH	0	-0.016	-0.024	47.400	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	2523	HOH	0	-0.017	-0.014	32.984	0.001	0.001	0.000	0.000	0.000	0.000
254	A	2524	HOH	0	0.020	0.015	53.277	0.000	0.000	0.000	0.000	0.000	0.000
255	A	2525	HOH	0	0.020	0.008	42.955	0.001	0.001	0.000	0.000	0.000	0.000
256	A	2526	HOH	0	-0.021	-0.024	10.646	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	2527	HOH	0	-0.013	-0.013	15.401	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	2528	HOH	0	0.001	-0.005	38.684	0.001	0.001	0.000	0.000	0.000	0.000
259	A	2529	HOH	0	0.023	-0.003	37.102	0.000	0.000	0.000	0.000	0.000	0.000
260	A	2531	HOH	0	-0.049	-0.033	29.364	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	2532	HOH	0	-0.002	-0.006	24.327	0.002	0.002	0.000	0.000	0.000	0.000
262	A	2533	HOH	0	0.013	0.006	30.360	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	2534	HOH	0	-0.021	-0.021	43.010	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	2535	HOH	0	-0.003	-0.010	20.761	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	2536	HOH	0	-0.011	-0.004	53.825	0.000	0.000	0.000	0.000	0.000	0.000
266	A	2537	HOH	0	-0.019	-0.021	14.999	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	2539	HOH	0	-0.009	-0.003	38.791	0.001	0.001	0.000	0.000	0.000	0.000
268	A	2542	HOH	0	0.012	0.016	21.522	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	2543	HOH	0	-0.016	-0.028	54.348	0.000	0.000	0.000	0.000	0.000	0.000
270	A	2544	HOH	0	-0.016	-0.013	35.585	0.000	0.000	0.000	0.000	0.000	0.000
271	A	2545	HOH	0	-0.006	-0.013	49.450	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	2547	HOH	0	-0.038	-0.026	28.903	0.001	0.001	0.000	0.000	0.000	0.000
273	A	2548	HOH	0	-0.041	-0.025	54.843	0.001	0.001	0.000	0.000	0.000	0.000
274	A	2549	HOH	0	-0.005	0.005	46.039	0.000	0.000	0.000	0.000	0.000	0.000
275	A	2550	HOH	0	-0.046	-0.028	29.131	0.001	0.001	0.000	0.000	0.000	0.000
276	A	2552	HOH	0	-0.062	-0.052	23.763	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	2553	HOH	0	-0.003	0.006	39.841	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2554	HOH	0	0.020	0.014	22.079	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	2556	HOH	0	0.040	0.026	31.085	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	2557	HOH	0	-0.039	-0.035	51.004	0.000	0.000	0.000	0.000	0.000	0.000
281	A	2559	HOH	0	-0.028	-0.018	29.135	0.003	0.003	0.000	0.000	0.000	0.000
282	A	2560	HOH	0	0.015	0.013	48.869	0.000	0.000	0.000	0.000	0.000	0.000
283	A	2562	HOH	0	-0.003	-0.002	24.907	0.000	0.000	0.000	0.000	0.000	0.000
284	A	2563	HOH	0	0.017	0.008	26.770	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	2564	HOH	0	0.035	0.018	42.813	0.001	0.001	0.000	0.000	0.000	0.000
286	A	2565	HOH	0	-0.033	-0.026	21.071	0.002	0.002	0.000	0.000	0.000	0.000
287	A	2566	HOH	0	-0.059	-0.044	42.420	0.000	0.000	0.000	0.000	0.000	0.000
288	A	2567	HOH	0	-0.009	-0.012	56.481	0.000	0.000	0.000	0.000	0.000	0.000
289	A	2568	HOH	0	0.008	-0.001	56.092	0.000	0.000	0.000	0.000	0.000	0.000
290	A	2569	HOH	0	0.028	0.023	22.079	0.004	0.004	0.000	0.000	0.000	0.000
291	A	2570	HOH	0	-0.143	-0.131	27.012	0.000	0.000	0.000	0.000	0.000	0.000
292	A	2571	HOH	0	-0.041	-0.017	48.611	0.000	0.000	0.000	0.000	0.000	0.000
293	A	2572	HOH	0	-0.023	-0.054	20.953	0.004	0.004	0.000	0.000	0.000	0.000
294	A	2573	HOH	0	0.019	0.014	55.391	0.000	0.000	0.000	0.000	0.000	0.000
295	A	2575	HOH	0	-0.020	-0.013	41.850	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	2576	HOH	0	0.000	-0.006	36.531	0.000	0.000	0.000	0.000	0.000	0.000
297	A	2577	HOH	0	0.015	0.008	47.761	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	2578	HOH	0	-0.048	-0.028	49.689	0.000	0.000	0.000	0.000	0.000	0.000
299	A	2580	HOH	0	-0.032	-0.025	8.525	-0.084	-0.084	0.000	0.000	0.000	0.000
300	A	2584	HOH	0	0.011	0.005	8.295	-0.102	-0.102	0.000	0.000	0.000	0.000
301	A	2585	HOH	0	0.001	0.002	51.207	0.000	0.000	0.000	0.000	0.000	0.000
302	A	2586	HOH	0	0.002	0.013	26.040	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	2587	HOH	0	-0.015	-0.015	20.165	0.000	0.000	0.000	0.000	0.000	0.000
304	A	2588	HOH	0	-0.056	-0.054	23.417	0.001	0.001	0.000	0.000	0.000	0.000
305	A	2589	HOH	0	-0.041	-0.038	21.199	0.003	0.003	0.000	0.000	0.000	0.000
306	A	2590	HOH	0	-0.023	-0.022	19.239	0.003	0.003	0.000	0.000	0.000	0.000
307	A	2592	HOH	0	0.129	0.123	37.077	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	2593	HOH	0	-0.026	-0.020	8.621	0.006	0.006	0.000	0.000	0.000	0.000
309	A	2594	HOH	0	0.010	0.004	36.246	0.001	0.001	0.000	0.000	0.000	0.000
310	A	2595	HOH	0	0.011	0.012	47.518	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	2597	HOH	0	0.045	0.028	35.658	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	2598	HOH	0	0.009	-0.014	30.753	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	2599	HOH	0	-0.022	-0.018	20.768	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	2600	HOH	0	-0.017	-0.018	40.219	0.001	0.001	0.000	0.000	0.000	0.000
315	A	2602	HOH	0	-0.051	-0.037	43.993	0.001	0.001	0.000	0.000	0.000	0.000
316	A	2603	HOH	0	-0.005	-0.002	13.376	0.019	0.019	0.000	0.000	0.000	0.000
317	A	2604	HOH	0	-0.038	-0.027	42.552	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	2605	HOH	0	-0.033	-0.022	16.692	0.007	0.007	0.000	0.000	0.000	0.000
319	A	2607	HOH	0	-0.030	-0.022	57.546	0.000	0.000	0.000	0.000	0.000	0.000
320	A	2610	HOH	0	-0.027	-0.042	56.968	0.000	0.000	0.000	0.000	0.000	0.000
321	A	2611	HOH	0	-0.055	-0.037	32.102	0.001	0.001	0.000	0.000	0.000	0.000
322	A	2612	HOH	0	-0.067	-0.067	14.578	0.012	0.012	0.000	0.000	0.000	0.000
323	A	2614	HOH	0	-0.018	-0.020	40.898	0.000	0.000	0.000	0.000	0.000	0.000
324	A	2616	HOH	0	0.006	-0.004	30.773	0.000	0.000	0.000	0.000	0.000	0.000
325	A	2619	HOH	0	0.006	0.006	39.859	0.000	0.000	0.000	0.000	0.000	0.000
326	A	2620	HOH	0	-0.030	-0.015	32.913	0.001	0.001	0.000	0.000	0.000	0.000
327	A	2622	HOH	0	-0.012	-0.004	55.981	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2623	HOH	0	0.069	0.074	26.013	0.000	0.000	0.000	0.000	0.000	0.000
329	A	2624	HOH	0	0.034	0.019	38.618	0.000	0.000	0.000	0.000	0.000	0.000
330	A	2625	HOH	0	-0.042	-0.039	15.629	0.017	0.017	0.000	0.000	0.000	0.000
331	A	2629	HOH	0	-0.055	-0.091	27.964	0.002	0.002	0.000	0.000	0.000	0.000
332	A	2630	HOH	0	-0.079	-0.070	44.783	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2631	HOH	0	-0.015	-0.036	22.645	0.003	0.003	0.000	0.000	0.000	0.000
334	A	2632	HOH	0	-0.021	-0.034	30.321	0.002	0.002	0.000	0.000	0.000	0.000
335	A	2633	HOH	0	-0.034	-0.023	24.906	0.006	0.006	0.000	0.000	0.000	0.000
336	A	2635	HOH	0	0.014	0.020	13.205	0.014	0.014	0.000	0.000	0.000	0.000
337	A	2640	HOH	0	0.023	0.013	52.539	0.001	0.001	0.000	0.000	0.000	0.000
338	A	2642	HOH	0	-0.039	-0.028	25.827	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	2643	HOH	0	-0.053	-0.040	40.634	0.001	0.001	0.000	0.000	0.000	0.000
340	A	2644	HOH	0	-0.048	-0.031	41.239	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2645	HOH	0	0.002	0.000	14.251	0.005	0.005	0.000	0.000	0.000	0.000
342	A	2646	HOH	0	-0.066	-0.077	26.752	0.004	0.004	0.000	0.000	0.000	0.000
343	A	2648	HOH	0	0.024	0.031	25.080	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	2650	HOH	0	-0.036	-0.031	22.880	0.002	0.002	0.000	0.000	0.000	0.000
345	A	2651	HOH	0	-0.048	-0.042	54.387	0.000	0.000	0.000	0.000	0.000	0.000
346	A	2652	HOH	0	0.026	0.013	8.344	-0.043	-0.043	0.000	0.000	0.000	0.000
347	A	2653	HOH	0	0.049	0.029	48.761	0.001	0.001	0.000	0.000	0.000	0.000
348	A	2654	HOH	0	-0.005	-0.011	25.189	0.000	0.000	0.000	0.000	0.000	0.000
349	A	2656	HOH	0	-0.068	-0.055	61.247	0.000	0.000	0.000	0.000	0.000	0.000
350	A	2659	HOH	0	-0.053	-0.052	14.961	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	2660	HOH	0	0.031	0.023	11.992	-0.041	-0.041	0.000	0.000	0.000	0.000
352	A	2661	HOH	0	-0.026	-0.029	39.331	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	2663	HOH	0	0.023	0.014	42.258	0.000	0.000	0.000	0.000	0.000	0.000
354	A	2665	HOH	0	0.004	-0.002	36.108	0.001	0.001	0.000	0.000	0.000	0.000
355	A	2666	HOH	0	-0.043	-0.050	10.276	-0.028	-0.028	0.000	0.000	0.000	0.000
356	A	2667	HOH	0	-0.026	-0.019	44.628	0.000	0.000	0.000	0.000	0.000	0.000
357	A	2668	HOH	0	-0.087	-0.078	60.017	0.000	0.000	0.000	0.000	0.000	0.000
358	A	2674	HOH	0	-0.040	-0.026	49.560	0.000	0.000	0.000	0.000	0.000	0.000
359	A	2675	HOH	0	-0.030	-0.020	51.975	0.000	0.000	0.000	0.000	0.000	0.000
360	A	2677	HOH	0	-0.038	-0.024	56.954	0.000	0.000	0.000	0.000	0.000	0.000
361	A	2679	HOH	0	-0.194	-0.163	25.075	0.003	0.003	0.000	0.000	0.000	0.000
362	A	2680	HOH	0	-0.057	-0.049	41.690	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2684	HOH	0	-0.049	-0.041	28.426	0.002	0.002	0.000	0.000	0.000	0.000
364	A	2685	HOH	0	-0.026	-0.021	27.025	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	2689	HOH	0	0.060	0.061	56.656	0.000	0.000	0.000	0.000	0.000	0.000
366	A	2690	HOH	0	0.014	0.034	30.847	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	2693	HOH	0	0.025	0.013	58.468	0.000	0.000	0.000	0.000	0.000	0.000
368	A	2695	HOH	0	-0.039	-0.030	36.986	0.001	0.001	0.000	0.000	0.000	0.000
369	A	2696	HOH	0	-0.061	-0.067	28.625	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2697	HOH	0	0.002	-0.009	14.331	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	2698	HOH	0	-0.038	-0.018	14.758	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	2701	HOH	0	0.015	0.018	7.151	-0.062	-0.062	0.000	0.000	0.000	0.000
373	A	2702	HOH	0	-0.060	-0.057	27.147	0.004	0.004	0.000	0.000	0.000	0.000
374	A	2705	HOH	0	-0.030	-0.020	54.825	0.000	0.000	0.000	0.000	0.000	0.000
375	A	2708	HOH	0	0.014	0.009	27.739	0.002	0.002	0.000	0.000	0.000	0.000
376	A	2709	HOH	0	-0.023	-0.019	19.695	0.001	0.001	0.000	0.000	0.000	0.000
377	A	2710	HOH	0	0.018	0.013	54.322	0.000	0.000	0.000	0.000	0.000	0.000
378	A	2715	HOH	0	-0.050	-0.041	10.005	0.052	0.052	0.000	0.000	0.000	0.000
379	A	2717	HOH	0	-0.042	-0.030	20.064	0.004	0.004	0.000	0.000	0.000	0.000
380	A	2724	HOH	0	-0.087	-0.079	31.787	0.000	0.000	0.000	0.000	0.000	0.000
381	A	2725	HOH	0	-0.032	-0.018	10.884	0.033	0.033	0.000	0.000	0.000	0.000
382	A	2728	HOH	0	-0.010	-0.008	26.415	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	2729	HOH	0	-0.122	-0.112	10.272	0.000	0.000	0.000	0.000	0.000	0.000
384	A	2734	HOH	0	-0.030	-0.041	55.086	0.000	0.000	0.000	0.000	0.000	0.000
385	A	2735	HOH	0	-0.008	-0.019	28.645	0.001	0.001	0.000	0.000	0.000	0.000
386	A	2741	HOH	0	-0.048	-0.046	50.128	0.000	0.000	0.000	0.000	0.000	0.000
387	A	2743	HOH	0	-0.050	-0.058	50.483	0.000	0.000	0.000	0.000	0.000	0.000
388	A	2744	HOH	0	-0.035	-0.036	24.060	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2745	HOH	0	-0.032	-0.041	33.398	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	2746	HOH	0	-0.028	-0.024	52.350	0.001	0.001	0.000	0.000	0.000	0.000
391	A	2747	HOH	0	-0.012	-0.008	26.378	0.002	0.002	0.000	0.000	0.000	0.000
392	A	2748	HOH	0	-0.040	-0.020	18.749	0.004	0.004	0.000	0.000	0.000	0.000
393	A	2749	HOH	0	0.002	-0.008	46.304	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	2751	HOH	0	-0.026	-0.051	37.439	0.001	0.001	0.000	0.000	0.000	0.000
395	A	2752	HOH	0	-0.067	-0.069	57.101	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2755	HOH	0	-0.006	0.002	25.401	0.004	0.004	0.000	0.000	0.000	0.000
397	A	2758	HOH	0	-0.001	-0.040	28.899	-0.003	-0.003	0.000	0.000	0.000	0.000
398	A	2759	HOH	0	-0.014	-0.015	25.935	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2761	HOH	0	-0.042	-0.032	19.507	0.002	0.002	0.000	0.000	0.000	0.000
400	A	2763	HOH	0	-0.019	-0.065	47.797	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2764	HOH	0	-0.034	-0.023	27.598	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2765	HOH	0	0.084	0.088	31.656	0.001	0.001	0.000	0.000	0.000	0.000
403	A	2770	HOH	0	-0.028	-0.017	51.279	0.001	0.001	0.000	0.000	0.000	0.000
404	A	2771	HOH	0	-0.044	-0.032	34.245	0.002	0.002	0.000	0.000	0.000	0.000
405	A	2772	HOH	0	-0.034	-0.021	45.365	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2777	HOH	0	-0.038	-0.062	40.887	0.000	0.000	0.000	0.000	0.000	0.000
407	A	2778	HOH	0	-0.050	-0.031	56.633	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2779	HOH	0	0.075	0.078	10.640	-0.021	-0.021	0.000	0.000	0.000	0.000
409	A	2782	HOH	0	-0.141	-0.109	58.369	0.000	0.000	0.000	0.000	0.000	0.000
410	A	2784	HOH	0	0.013	0.012	8.369	-0.022	-0.022	0.000	0.000	0.000	0.000
411	A	2785	HOH	0	-0.018	-0.009	3.001	0.464	0.936	0.102	-0.308	-0.265	-0.001
412	A	2787	HOH	0	-0.026	-0.012	37.854	0.001	0.001	0.000	0.000	0.000	0.000
413	A	2790	HOH	0	-0.012	-0.026	23.435	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	2796	HOH	0	-0.126	-0.079	57.259	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2797	HOH	0	-0.049	-0.031	42.740	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2799	HOH	0	-0.047	-0.054	43.142	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2802	HOH	0	-0.046	-0.025	18.899	0.004	0.004	0.000	0.000	0.000	0.000
418	A	2803	HOH	0	-0.038	-0.022	24.192	-0.006	-0.006	0.000	0.000	0.000	0.000
419	A	2806	HOH	0	0.066	0.027	58.281	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	2821	HOH	0	-0.044	-0.036	53.472	0.000	0.000	0.000	0.000	0.000	0.000
421	A	2823	HOH	0	-0.054	-0.070	7.900	0.012	0.012	0.000	0.000	0.000	0.000
422	A	2828	HOH	0	-0.022	-0.024	11.481	-0.024	-0.024	0.000	0.000	0.000	0.000
423	A	2829	HOH	0	-0.031	-0.015	8.760	-0.020	-0.020	0.000	0.000	0.000	0.000
424	A	2830	HOH	0	-0.054	-0.067	58.696	0.000	0.000	0.000	0.000	0.000	0.000
425	A	2831	HOH	0	-0.160	-0.182	36.631	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2836	HOH	0	-0.026	-0.020	5.764	0.058	0.058	0.000	0.000	0.000	0.000
427	A	2840	HOH	0	-0.062	-0.039	29.199	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	2841	HOH	0	0.003	0.010	62.769	0.000	0.000	0.000	0.000	0.000	0.000
429	A	2844	HOH	0	0.026	0.013	43.778	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2846	HOH	0	-0.018	-0.013	26.325	-0.002	-0.002	0.000	0.000	0.000	0.000
431	A	2847	HOH	0	0.021	0.022	18.241	-0.016	-0.016	0.000	0.000	0.000	0.000
432	A	2850	HOH	0	-0.108	-0.120	15.075	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2217:ACE)