FMO DATABASE

FMODB ID: PJQJ9

Calculation Name: 3ZPY-A-Xray25

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3ZPY

Chain ID: A

ChEMBL ID:
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UniProt ID: G0LAE1

Base Structure: X-ray

Registration Date: 2018-07-25

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	475
LigandCharge	NA+=1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4151527.526941
FMO2-HF: Nuclear repulsion	4038432.711198
FMO2-HF: Total energy	-113094.815743
FMO2-MP2: Total energy	-113418.100801

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:199:GLY)

Summations of interaction energy for fragment #1(A:199:GLY)

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.
-14.876	-41.399	47.186	-13.463	-7.202	0.026

Interaction energy analysis for fragmet #1(A:199:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.012

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	201	SER	0	0.023	0.022	2.932	-0.596	1.346	-0.013	-0.813	-1.116	-0.002
4	A	202	PRO	0	0.048	0.022	4.865	-0.717	-0.691	-0.001	-0.008	-0.018	0.000
5	A	203	ALA	0	-0.003	-0.001	7.732	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	204	SER	0	-0.051	-0.028	4.522	-0.716	-0.597	-0.001	-0.024	-0.094	0.000
7	A	205	VAL	0	-0.011	0.016	6.477	0.157	0.157	0.000	0.000	0.000	0.000
8	A	206	LEU	0	0.004	0.013	8.280	0.251	0.251	0.000	0.000	0.000	0.000
9	A	207	GLY	0	0.010	0.034	9.774	0.163	0.163	0.000	0.000	0.000	0.000
10	A	208	ILE	0	-0.016	0.026	10.928	0.153	0.153	0.000	0.000	0.000	0.000
11	A	209	THR	0	0.023	-0.024	10.989	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	210	ALA	0	0.041	0.003	12.990	0.061	0.061	0.000	0.000	0.000	0.000
13	A	211	ASN	0	0.017	0.009	15.474	0.055	0.055	0.000	0.000	0.000	0.000
14	A	212	THR	0	0.011	0.013	15.736	0.013	0.013	0.000	0.000	0.000	0.000
15	A	213	TRP	0	0.034	0.008	16.025	0.050	0.050	0.000	0.000	0.000	0.000
16	A	214	LYS	1	0.919	0.990	16.526	0.112	0.112	0.000	0.000	0.000	0.000
17	A	215	ILE	0	-0.033	-0.026	12.749	0.006	0.006	0.000	0.000	0.000	0.000
18	A	216	ASN	0	0.024	0.030	17.252	0.026	0.026	0.000	0.000	0.000	0.000
19	A	217	SER	0	0.043	0.009	17.629	0.010	0.010	0.000	0.000	0.000	0.000
20	A	218	PHE	0	0.017	0.006	19.596	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	219	ILE	0	-0.011	0.018	18.772	0.014	0.014	0.000	0.000	0.000	0.000
22	A	220	GLY	0	0.011	-0.005	20.900	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	221	SER	0	0.031	0.000	22.150	0.004	0.004	0.000	0.000	0.000	0.000
24	A	222	PRO	0	0.011	0.032	22.399	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	223	GLY	0	0.045	0.030	25.142	0.005	0.005	0.000	0.000	0.000	0.000
26	A	224	SER	0	-0.008	-0.002	28.580	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	225	SER	0	-0.029	-0.006	29.667	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	226	ALA	0	-0.015	0.018	24.502	0.003	0.003	0.000	0.000	0.000	0.000
29	A	227	THR	0	-0.023	-0.031	24.574	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	228	TYR	0	-0.030	-0.036	23.275	0.001	0.001	0.000	0.000	0.000	0.000
31	A	229	TYR	0	0.009	0.009	20.803	0.009	0.009	0.000	0.000	0.000	0.000
32	A	230	ASP	-1	-0.757	-0.836	21.676	-0.110	-0.110	0.000	0.000	0.000	0.000
33	A	231	ASP	-1	-0.726	-0.827	18.264	-0.172	-0.172	0.000	0.000	0.000	0.000
34	A	232	ILE	0	0.106	0.033	15.204	0.017	0.017	0.000	0.000	0.000	0.000
35	A	233	THR	0	0.308	0.315	14.043	0.023	0.023	0.000	0.000	0.000	0.000
36	A	234	ASP	-1	-0.255	-0.372	16.640	-0.050	-0.050	0.000	0.000	0.000	0.000
37	A	235	ALA	0	0.286	0.353	18.360	0.017	0.017	0.000	0.000	0.000	0.000
38	A	236	SER	0	0.124	0.033	18.226	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	237	GLY	0	0.023	-0.007	16.291	0.018	0.018	0.000	0.000	0.000	0.000
40	A	238	ILE	0	0.034	0.068	13.271	0.062	0.062	0.000	0.000	0.000	0.000
41	A	239	SER	0	0.015	-0.041	10.565	-0.078	-0.078	0.000	0.000	0.000	0.000
42	A	240	TYR	0	0.037	0.014	10.336	0.002	0.002	0.000	0.000	0.000	0.000
43	A	241	ASN	0	-0.028	-0.046	4.776	0.007	-0.015	-0.001	-0.001	0.024	0.000
44	A	242	THR	0	-0.011	-0.009	5.361	-0.414	-0.414	0.000	0.000	0.000	0.000
45	A	243	TYR	0	0.004	0.020	6.904	0.369	0.369	0.000	0.000	0.000	0.000
46	A	244	SER	0	0.038	0.004	8.763	-0.141	-0.141	0.000	0.000	0.000	0.000
47	A	245	ASP	-1	-0.723	-0.816	10.774	0.282	0.282	0.000	0.000	0.000	0.000
48	A	246	ASP	-1	-0.814	-0.903	13.685	0.341	0.341	0.000	0.000	0.000	0.000
49	A	247	ASN	0	-0.086	-0.043	15.727	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	248	TYR	0	-0.075	-0.038	17.095	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	249	PHE	0	0.013	0.010	11.177	-0.051	-0.051	0.000	0.000	0.000	0.000
52	A	250	TYR	0	-0.012	-0.013	11.488	0.054	0.054	0.000	0.000	0.000	0.000
53	A	251	THR	0	0.010	-0.008	7.868	-0.180	-0.180	0.000	0.000	0.000	0.000
54	A	252	ASP	-1	-0.744	-0.835	11.077	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	253	GLY	0	0.050	0.035	8.625	0.043	0.043	0.000	0.000	0.000	0.000
56	A	254	GLU	-1	-0.823	-0.869	9.569	-0.392	-0.392	0.000	0.000	0.000	0.000
57	A	255	TRP	0	-0.015	-0.020	12.806	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	256	VAL	0	-0.018	0.010	11.153	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	257	TYR	0	-0.031	-0.029	13.720	0.030	0.030	0.000	0.000	0.000	0.000
60	A	258	PHE	0	0.016	-0.005	15.850	0.013	0.013	0.000	0.000	0.000	0.000
61	A	259	LYS	1	0.865	0.938	18.604	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	260	CYS	0	0.004	0.009	20.826	0.011	0.011	0.000	0.000	0.000	0.000
63	A	261	TYR	0	-0.007	-0.041	21.456	0.003	0.003	0.000	0.000	0.000	0.000
64	A	262	ARG	1	0.806	0.909	26.892	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	263	GLY	0	0.051	0.019	30.507	0.009	0.009	0.000	0.000	0.000	0.000
66	A	264	LEU	0	-0.020	0.002	23.581	0.007	0.007	0.000	0.000	0.000	0.000
67	A	265	GLY	0	0.034	0.037	28.341	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	266	GLY	0	-0.014	-0.003	29.157	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	267	SER	0	-0.001	-0.005	32.529	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	268	ALA	0	-0.048	0.019	30.995	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	269	ASN	0	0.040	0.014	31.542	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	270	SER	0	0.061	0.044	32.902	0.000	0.000	0.000	0.000	0.000	0.000
73	A	271	GLN	0	0.000	0.003	32.631	0.003	0.003	0.000	0.000	0.000	0.000
74	A	272	ASN	0	0.028	0.014	30.938	0.008	0.008	0.000	0.000	0.000	0.000
75	A	273	PRO	0	0.024	0.036	26.733	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	274	ARG	1	0.828	0.884	23.741	0.073	0.073	0.000	0.000	0.000	0.000
77	A	275	VAL	0	-0.047	-0.021	18.420	0.010	0.010	0.000	0.000	0.000	0.000
78	A	276	GLU	-1	-0.788	-0.875	20.087	-0.127	-0.127	0.000	0.000	0.000	0.000
79	A	277	LEU	0	0.022	0.031	15.480	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	278	ARG	1	0.783	0.867	19.362	0.159	0.159	0.000	0.000	0.000	0.000
81	A	279	GLU	-1	-0.680	-0.775	20.861	-0.219	-0.219	0.000	0.000	0.000	0.000
82	A	280	MET	0	-0.074	-0.025	20.038	0.037	0.037	0.000	0.000	0.000	0.000
83	A	281	ASP	-1	-0.723	-0.831	22.054	-0.206	-0.206	0.000	0.000	0.000	0.000
84	A	282	ASN	0	-0.037	-0.036	21.027	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	283	GLY	0	-0.032	-0.004	21.026	0.014	0.014	0.000	0.000	0.000	0.000
86	A	284	ASN	0	-0.058	-0.015	21.896	0.028	0.028	0.000	0.000	0.000	0.000
87	A	285	LEU	0	0.008	-0.016	24.229	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	286	ALA	0	-0.023	0.001	24.854	0.005	0.005	0.000	0.000	0.000	0.000
89	A	287	SER	0	0.028	-0.010	26.578	0.011	0.011	0.000	0.000	0.000	0.000
90	A	288	TRP	0	-0.037	-0.010	27.269	0.007	0.007	0.000	0.000	0.000	0.000
91	A	289	THR	0	0.043	0.009	32.086	0.006	0.006	0.000	0.000	0.000	0.000
92	A	290	GLY	0	0.005	-0.001	35.154	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	291	ASP	-1	-0.748	-0.840	36.095	-0.081	-0.081	0.000	0.000	0.000	0.000
94	A	292	SER	0	0.018	0.052	37.202	0.002	0.002	0.000	0.000	0.000	0.000
95	A	293	GLY	0	-0.007	0.006	34.423	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	294	THR	0	-0.032	-0.017	31.650	0.008	0.008	0.000	0.000	0.000	0.000
97	A	295	HIS	1	0.810	0.908	29.487	0.128	0.128	0.000	0.000	0.000	0.000
98	A	296	THR	0	-0.001	-0.024	26.471	0.016	0.016	0.000	0.000	0.000	0.000
99	A	297	MET	0	0.011	0.031	22.792	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	298	GLU	-1	-0.854	-0.912	22.821	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	299	TRP	0	0.037	0.011	20.463	-0.029	-0.029	0.000	0.000	0.000	0.000
102	A	300	THR	0	-0.030	-0.003	19.748	0.026	0.026	0.000	0.000	0.000	0.000
103	A	301	VAL	0	0.003	-0.005	20.240	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	302	GLN	0	0.024	-0.004	22.080	0.027	0.027	0.000	0.000	0.000	0.000
105	A	303	VAL	0	0.037	0.019	23.034	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	304	ASN	0	-0.063	-0.054	22.057	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	305	GLN	0	0.022	0.033	25.378	0.010	0.010	0.000	0.000	0.000	0.000
108	A	306	LEU	0	-0.044	-0.003	27.182	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	307	PRO	0	0.001	0.003	28.967	0.008	0.008	0.000	0.000	0.000	0.000
110	A	308	GLN	0	0.033	0.030	30.946	0.001	0.001	0.000	0.000	0.000	0.000
111	A	309	ASP	-1	-0.666	-0.815	34.651	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	310	THR	0	-0.085	-0.072	36.662	0.005	0.005	0.000	0.000	0.000	0.000
113	A	311	ASP	-1	-0.904	-0.930	38.368	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	312	GLY	0	-0.085	-0.039	39.342	0.002	0.002	0.000	0.000	0.000	0.000
115	A	313	ASP	-1	-0.886	-0.916	39.957	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	314	GLY	0	0.080	0.019	38.349	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	315	GLY	0	0.041	0.009	34.080	0.004	0.004	0.000	0.000	0.000	0.000
118	A	316	VAL	0	-0.108	-0.052	32.724	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	317	LEU	0	-0.054	-0.017	26.204	0.004	0.004	0.000	0.000	0.000	0.000
120	A	318	CYS	0	-0.077	-0.025	28.403	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	319	PHE	0	0.057	0.010	24.283	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	320	GLY	0	0.009	-0.001	24.260	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	321	GLN	0	-0.035	-0.030	26.054	0.022	0.022	0.000	0.000	0.000	0.000
124	A	322	ILE	0	0.002	0.020	27.421	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	323	HIS	0	-0.068	-0.029	29.368	0.014	0.014	0.000	0.000	0.000	0.000
126	A	324	GLY	0	0.098	0.043	30.956	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	325	PRO	0	-0.004	0.030	33.685	0.001	0.001	0.000	0.000	0.000	0.000
128	A	326	SER	0	0.005	-0.018	35.755	0.002	0.002	0.000	0.000	0.000	0.000
129	A	327	LYS	1	0.884	0.945	37.367	0.046	0.046	0.000	0.000	0.000	0.000
130	A	328	ASN	0	0.010	0.028	39.959	0.001	0.001	0.000	0.000	0.000	0.000
131	A	329	SER	0	-0.055	-0.042	40.996	0.005	0.005	0.000	0.000	0.000	0.000
132	A	330	ASP	-1	-0.869	-0.916	43.644	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	331	GLY	0	-0.093	-0.049	44.774	0.003	0.003	0.000	0.000	0.000	0.000
134	A	332	VAL	0	-0.010	-0.005	42.538	0.002	0.002	0.000	0.000	0.000	0.000
135	A	333	GLU	-1	-0.962	-1.007	40.997	-0.045	-0.045	0.000	0.000	0.000	0.000
136	A	334	VAL	0	-0.039	0.003	36.555	0.000	0.000	0.000	0.000	0.000	0.000
137	A	335	ASP	-1	-0.846	-0.937	35.290	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	336	ASP	-1	-0.787	-0.872	31.832	-0.085	-0.085	0.000	0.000	0.000	0.000
139	A	337	VAL	0	0.055	0.035	33.401	0.006	0.006	0.000	0.000	0.000	0.000
140	A	338	VAL	0	-0.039	-0.025	31.627	0.004	0.004	0.000	0.000	0.000	0.000
141	A	339	ARG	1	0.765	0.856	30.870	0.058	0.058	0.000	0.000	0.000	0.000
142	A	340	VAL	0	0.004	-0.001	28.914	0.007	0.007	0.000	0.000	0.000	0.000
143	A	341	GLN	0	0.001	-0.011	29.323	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	342	PHE	0	0.001	0.003	28.505	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	343	ILE	0	-0.011	-0.003	31.971	0.002	0.002	0.000	0.000	0.000	0.000
146	A	344	GLY	0	0.017	0.009	34.879	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	345	GLU	-1	-0.870	-0.927	36.181	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	346	GLU	-1	-0.854	-0.907	35.037	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	347	ASN	0	-0.039	-0.020	32.162	0.003	0.003	0.000	0.000	0.000	0.000
150	A	348	GLN	0	-0.012	0.014	32.808	0.003	0.003	0.000	0.000	0.000	0.000
151	A	349	SER	0	-0.002	-0.034	29.918	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	350	SER	0	0.009	0.013	29.837	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	351	GLY	0	0.028	0.020	31.907	0.002	0.002	0.000	0.000	0.000	0.000
154	A	352	SER	0	-0.019	-0.008	33.357	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	353	VAL	0	0.021	0.027	31.946	0.004	0.004	0.000	0.000	0.000	0.000
156	A	354	LYS	1	0.895	0.946	35.386	0.037	0.037	0.000	0.000	0.000	0.000
157	A	355	LEU	0	0.014	0.027	32.073	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	356	LYS	1	0.852	0.892	34.129	0.050	0.050	0.000	0.000	0.000	0.000
159	A	357	ILE	0	0.001	0.008	34.015	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	358	SER	0	-0.035	-0.028	34.994	0.006	0.006	0.000	0.000	0.000	0.000
161	A	359	GLY	0	0.027	0.023	35.644	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	360	TYR	0	0.072	0.029	36.476	0.002	0.002	0.000	0.000	0.000	0.000
163	A	361	VAL	0	0.002	-0.001	36.897	0.004	0.004	0.000	0.000	0.000	0.000
164	A	362	THR	0	-0.090	-0.060	38.873	0.002	0.002	0.000	0.000	0.000	0.000
165	A	363	GLU	-1	-0.771	-0.884	38.160	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	364	GLU	-1	-0.860	-0.915	41.971	-0.041	-0.041	0.000	0.000	0.000	0.000
167	A	365	GLN	0	-0.040	-0.021	42.441	0.002	0.002	0.000	0.000	0.000	0.000
168	A	366	GLY	0	0.023	0.021	45.316	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	367	GLY	0	0.034	0.022	44.393	0.003	0.003	0.000	0.000	0.000	0.000
170	A	368	SER	0	-0.033	-0.019	39.603	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	369	GLN	0	0.034	0.034	39.794	0.001	0.001	0.000	0.000	0.000	0.000
172	A	370	THR	0	-0.010	-0.036	38.865	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	371	PHE	0	-0.002	0.011	37.567	0.002	0.002	0.000	0.000	0.000	0.000
174	A	372	SER	0	-0.002	-0.006	37.888	0.000	0.000	0.000	0.000	0.000	0.000
175	A	373	GLY	0	0.022	0.023	37.803	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	374	TYR	0	-0.001	-0.001	32.000	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	375	SER	0	0.011	-0.005	31.128	0.008	0.008	0.000	0.000	0.000	0.000
178	A	376	LEU	0	0.047	0.042	28.736	-0.011	-0.011	0.000	0.000	0.000	0.000
179	A	377	ASP	-1	-0.802	-0.864	25.562	-0.042	-0.042	0.000	0.000	0.000	0.000
180	A	378	THR	0	-0.057	-0.018	26.613	0.000	0.000	0.000	0.000	0.000	0.000
181	A	379	THR	0	0.037	0.031	22.930	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	380	TYR	0	-0.039	-0.012	25.065	0.012	0.012	0.000	0.000	0.000	0.000
183	A	381	ASN	0	0.057	0.040	23.561	-0.035	-0.035	0.000	0.000	0.000	0.000
184	A	382	CYS	0	-0.025	-0.004	24.884	0.022	0.022	0.000	0.000	0.000	0.000
185	A	383	LYS	1	0.956	0.991	25.553	0.132	0.132	0.000	0.000	0.000	0.000
186	A	384	LEU	0	-0.018	0.000	27.614	0.015	0.015	0.000	0.000	0.000	0.000
187	A	385	VAL	0	-0.006	-0.009	28.956	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	386	TYR	0	0.021	0.022	31.632	0.009	0.009	0.000	0.000	0.000	0.000
189	A	387	SER	0	0.019	-0.002	33.660	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	388	GLY	0	0.025	0.009	36.179	0.005	0.005	0.000	0.000	0.000	0.000
191	A	389	GLY	0	0.085	0.041	38.802	0.006	0.006	0.000	0.000	0.000	0.000
192	A	390	TYR	0	-0.084	-0.037	38.844	0.005	0.005	0.000	0.000	0.000	0.000
193	A	391	VAL	0	0.045	0.028	34.054	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	392	GLU	-1	-0.810	-0.886	34.369	-0.092	-0.092	0.000	0.000	0.000	0.000
195	A	393	LEU	0	-0.009	0.011	29.557	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	394	PHE	0	-0.009	-0.007	30.805	0.008	0.008	0.000	0.000	0.000	0.000
197	A	395	MET	0	0.032	0.022	28.572	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	396	ASN	0	-0.021	-0.029	28.328	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	397	GLY	0	0.028	0.010	30.106	0.006	0.006	0.000	0.000	0.000	0.000
200	A	398	SER	0	-0.044	-0.013	31.977	0.007	0.007	0.000	0.000	0.000	0.000
201	A	399	SER	0	-0.033	-0.013	34.305	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	400	VAL	0	0.002	-0.010	34.144	0.006	0.006	0.000	0.000	0.000	0.000
203	A	401	PHE	0	0.015	0.025	36.038	0.007	0.007	0.000	0.000	0.000	0.000
204	A	402	ARG	1	0.902	0.950	36.759	0.080	0.080	0.000	0.000	0.000	0.000
205	A	403	LYS	1	0.781	0.892	39.061	0.063	0.063	0.000	0.000	0.000	0.000
206	A	404	LYS	1	0.851	0.938	39.985	0.067	0.067	0.000	0.000	0.000	0.000
207	A	405	MET	0	0.036	0.040	38.449	0.004	0.004	0.000	0.000	0.000	0.000
208	A	406	GLU	-1	-0.958	-0.955	41.762	-0.059	-0.059	0.000	0.000	0.000	0.000
209	A	407	VAL	0	0.042	0.024	41.972	0.003	0.003	0.000	0.000	0.000	0.000
210	A	408	ASP	-1	-0.873	-0.936	43.704	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	409	ASP	-1	-0.692	-0.785	40.642	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	410	LEU	0	-0.046	-0.019	38.198	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	411	SER	0	-0.068	-0.063	36.435	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	412	GLU	-1	-0.773	-0.854	33.371	-0.079	-0.079	0.000	0.000	0.000	0.000
215	A	413	ASN	0	-0.008	0.004	31.674	0.005	0.005	0.000	0.000	0.000	0.000
216	A	414	TYR	0	-0.055	-0.037	25.863	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	415	PHE	0	0.005	-0.001	24.447	0.011	0.011	0.000	0.000	0.000	0.000
218	A	416	LYS	1	0.767	0.865	23.224	0.114	0.114	0.000	0.000	0.000	0.000
219	A	417	VAL	0	0.024	0.014	19.531	0.006	0.006	0.000	0.000	0.000	0.000
220	A	418	GLY	0	0.041	0.021	20.103	-0.018	-0.018	0.000	0.000	0.000	0.000
221	A	419	ASN	0	-0.064	-0.041	21.005	0.010	0.010	0.000	0.000	0.000	0.000
222	A	420	TYR	0	-0.065	-0.055	23.348	0.012	0.012	0.000	0.000	0.000	0.000
223	A	421	LEU	0	0.032	0.008	26.462	0.001	0.001	0.000	0.000	0.000	0.000
224	A	422	GLN	0	0.023	-0.001	28.924	0.000	0.000	0.000	0.000	0.000	0.000
225	A	423	SER	0	0.003	0.003	32.548	0.003	0.003	0.000	0.000	0.000	0.000
226	A	424	VAL	0	0.010	0.018	31.168	0.005	0.005	0.000	0.000	0.000	0.000
227	A	425	LYS	1	0.958	0.995	34.546	0.037	0.037	0.000	0.000	0.000	0.000
228	A	426	GLY	0	-0.052	-0.029	35.944	0.002	0.002	0.000	0.000	0.000	0.000
229	A	427	ALA	0	-0.047	0.004	34.480	0.004	0.004	0.000	0.000	0.000	0.000
230	A	428	SER	0	-0.010	-0.015	34.948	0.003	0.003	0.000	0.000	0.000	0.000
231	A	429	TYR	0	-0.004	-0.008	26.955	0.001	0.001	0.000	0.000	0.000	0.000
232	A	430	THR	0	-0.044	-0.042	32.186	0.003	0.003	0.000	0.000	0.000	0.000
233	A	431	GLY	0	-0.012	0.010	29.047	0.005	0.005	0.000	0.000	0.000	0.000
234	A	432	SER	0	0.006	0.013	28.911	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	433	TYR	0	-0.024	-0.020	24.364	0.002	0.002	0.000	0.000	0.000	0.000
236	A	434	GLY	0	0.063	0.032	26.038	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	435	LEU	0	-0.065	-0.043	19.548	0.007	0.007	0.000	0.000	0.000	0.000
238	A	436	VAL	0	0.041	0.037	20.974	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	437	ARG	1	0.840	0.919	17.830	0.110	0.110	0.000	0.000	0.000	0.000
240	A	438	ILE	0	-0.005	-0.007	17.185	0.007	0.007	0.000	0.000	0.000	0.000
241	A	439	LYS	1	0.812	0.891	15.434	0.248	0.248	0.000	0.000	0.000	0.000
242	A	440	ASN	0	-0.039	-0.027	15.528	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	441	LEU	0	-0.017	0.002	16.359	0.056	0.056	0.000	0.000	0.000	0.000
244	A	442	SER	0	0.006	-0.004	17.248	-0.041	-0.041	0.000	0.000	0.000	0.000
245	A	443	VAL	0	-0.001	-0.005	19.763	0.033	0.033	0.000	0.000	0.000	0.000
246	A	444	THR	0	-0.053	-0.014	22.519	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	445	HIS	0	0.000	0.005	25.223	0.028	0.028	0.000	0.000	0.000	0.000
248	A	446	ASN	-1	-0.823	-0.910	28.174	-0.141	-0.141	0.000	0.000	0.000	0.000
249	A	450	NA+	1	-0.902	-0.533	17.426	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	2001	HOH	0	0.002	-0.001	2.186	-3.693	-5.032	4.618	-1.579	-1.700	0.000
251	A	2003	HOH	0	0.032	0.021	1.879	-4.072	-9.212	9.649	-2.605	-1.904	-0.035
252	A	2004	HOH	0	-0.054	-0.050	1.654	-5.497	-27.606	32.935	-8.433	-2.394	0.063
253	A	2005	HOH	0	-0.010	-0.005	6.754	0.162	0.162	0.000	0.000	0.000	0.000
254	A	2006	HOH	0	-0.022	-0.031	6.498	0.230	0.230	0.000	0.000	0.000	0.000
255	A	2007	HOH	0	0.013	0.016	5.485	0.161	0.161	0.000	0.000	0.000	0.000
256	A	2008	HOH	0	-0.020	-0.011	8.219	-0.124	-0.124	0.000	0.000	0.000	0.000
257	A	2009	HOH	0	-0.031	-0.019	8.899	0.018	0.018	0.000	0.000	0.000	0.000
258	A	2011	HOH	0	0.000	-0.002	13.028	0.031	0.031	0.000	0.000	0.000	0.000
259	A	2012	HOH	0	-0.018	-0.019	9.560	0.095	0.095	0.000	0.000	0.000	0.000
260	A	2013	HOH	0	0.017	0.004	13.946	0.026	0.026	0.000	0.000	0.000	0.000
261	A	2014	HOH	0	-0.031	-0.016	14.329	0.016	0.016	0.000	0.000	0.000	0.000
262	A	2015	HOH	0	-0.025	-0.027	14.369	0.028	0.028	0.000	0.000	0.000	0.000
263	A	2017	HOH	0	-0.031	-0.025	8.298	0.108	0.108	0.000	0.000	0.000	0.000
264	A	2018	HOH	0	0.031	0.034	15.882	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	2019	HOH	0	0.005	-0.002	14.284	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	2020	HOH	0	0.047	0.039	11.847	0.026	0.026	0.000	0.000	0.000	0.000
267	A	2021	HOH	0	-0.025	-0.036	18.368	0.007	0.007	0.000	0.000	0.000	0.000
268	A	2022	HOH	0	-0.009	-0.007	19.937	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	2023	HOH	0	0.006	-0.003	16.244	0.031	0.031	0.000	0.000	0.000	0.000
270	A	2025	HOH	0	-0.034	-0.028	24.197	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	2026	HOH	0	0.014	0.004	16.643	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	2027	HOH	0	-0.013	-0.025	24.585	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	2028	HOH	0	-0.047	-0.048	17.109	0.004	0.004	0.000	0.000	0.000	0.000
274	A	2029	HOH	0	0.011	0.016	24.897	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	2030	HOH	0	0.042	0.028	19.082	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	2031	HOH	0	-0.047	-0.031	18.843	0.007	0.007	0.000	0.000	0.000	0.000
277	A	2032	HOH	0	0.019	0.014	25.489	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	2033	HOH	0	-0.025	-0.021	26.381	0.006	0.006	0.000	0.000	0.000	0.000
279	A	2034	HOH	0	-0.025	-0.033	28.820	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	2035	HOH	0	0.021	0.019	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	2036	HOH	0	0.001	-0.012	28.479	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	2038	HOH	0	0.059	0.045	28.273	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	2039	HOH	0	-0.042	-0.028	24.954	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	2040	HOH	0	0.000	-0.009	25.541	0.000	0.000	0.000	0.000	0.000	0.000
285	A	2041	HOH	0	0.010	0.008	22.530	0.006	0.006	0.000	0.000	0.000	0.000
286	A	2042	HOH	0	-0.048	-0.035	22.962	0.002	0.002	0.000	0.000	0.000	0.000
287	A	2043	HOH	0	0.029	0.019	25.922	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	2044	HOH	0	-0.019	-0.021	23.604	0.005	0.005	0.000	0.000	0.000	0.000
289	A	2047	HOH	0	-0.053	-0.033	20.948	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	2049	HOH	0	-0.020	-0.018	19.023	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	2050	HOH	0	0.002	0.013	10.986	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	2051	HOH	0	0.014	0.006	10.125	-0.055	-0.055	0.000	0.000	0.000	0.000
293	A	2053	HOH	0	0.065	0.034	18.252	0.001	0.001	0.000	0.000	0.000	0.000
294	A	2055	HOH	0	0.037	0.020	13.885	-0.013	-0.013	0.000	0.000	0.000	0.000
295	A	2056	HOH	0	0.026	0.022	10.059	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	2058	HOH	0	0.033	0.033	5.688	-0.172	-0.172	0.000	0.000	0.000	0.000
297	A	2059	HOH	0	-0.033	-0.019	8.822	0.066	0.066	0.000	0.000	0.000	0.000
298	A	2060	HOH	0	-0.008	-0.009	5.951	-0.104	-0.104	0.000	0.000	0.000	0.000
299	A	2062	HOH	0	-0.052	-0.049	11.444	0.043	0.043	0.000	0.000	0.000	0.000
300	A	2063	HOH	0	-0.026	-0.016	13.780	0.004	0.004	0.000	0.000	0.000	0.000
301	A	2064	HOH	0	0.010	0.007	8.909	-0.094	-0.094	0.000	0.000	0.000	0.000
302	A	2065	HOH	0	-0.031	-0.029	17.129	0.019	0.019	0.000	0.000	0.000	0.000
303	A	2067	HOH	0	0.019	0.014	14.916	0.011	0.011	0.000	0.000	0.000	0.000
304	A	2069	HOH	0	0.014	0.011	19.401	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	2070	HOH	0	0.017	0.010	11.850	0.038	0.038	0.000	0.000	0.000	0.000
306	A	2073	HOH	0	0.025	0.033	18.212	0.004	0.004	0.000	0.000	0.000	0.000
307	A	2074	HOH	0	-0.028	-0.023	10.177	0.081	0.081	0.000	0.000	0.000	0.000
308	A	2076	HOH	0	-0.034	-0.027	12.314	0.041	0.041	0.000	0.000	0.000	0.000
309	A	2077	HOH	0	-0.035	-0.018	11.954	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	2078	HOH	0	-0.054	-0.037	15.535	0.011	0.011	0.000	0.000	0.000	0.000
311	A	2079	HOH	0	-0.043	-0.030	8.267	-0.197	-0.197	0.000	0.000	0.000	0.000
312	A	2081	HOH	0	-0.018	-0.022	13.215	-0.045	-0.045	0.000	0.000	0.000	0.000
313	A	2082	HOH	0	-0.022	-0.011	12.051	0.050	0.050	0.000	0.000	0.000	0.000
314	A	2083	HOH	0	-0.043	-0.031	15.756	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	2085	HOH	0	0.008	0.005	24.807	0.001	0.001	0.000	0.000	0.000	0.000
316	A	2086	HOH	0	-0.018	-0.024	29.862	0.003	0.003	0.000	0.000	0.000	0.000
317	A	2087	HOH	0	0.020	0.016	35.419	0.001	0.001	0.000	0.000	0.000	0.000
318	A	2088	HOH	0	0.040	0.018	38.896	0.001	0.001	0.000	0.000	0.000	0.000
319	A	2089	HOH	0	0.024	0.016	38.233	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	2090	HOH	0	-0.010	-0.028	32.062	0.001	0.001	0.000	0.000	0.000	0.000
321	A	2091	HOH	0	-0.032	-0.024	32.875	0.002	0.002	0.000	0.000	0.000	0.000
322	A	2092	HOH	0	-0.044	-0.030	29.976	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	2093	HOH	0	-0.028	-0.028	28.831	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	2094	HOH	0	0.007	-0.001	35.556	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	2095	HOH	0	-0.042	-0.022	36.216	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	2096	HOH	0	-0.052	-0.051	36.544	0.001	0.001	0.000	0.000	0.000	0.000
327	A	2098	HOH	0	0.008	0.024	32.006	0.000	0.000	0.000	0.000	0.000	0.000
328	A	2099	HOH	0	-0.005	-0.007	37.022	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	2104	HOH	0	-0.005	0.002	27.998	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	2105	HOH	0	0.015	0.006	36.272	0.001	0.001	0.000	0.000	0.000	0.000
331	A	2110	HOH	0	0.039	0.033	26.452	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	2111	HOH	0	-0.025	-0.015	29.160	0.000	0.000	0.000	0.000	0.000	0.000
333	A	2113	HOH	0	-0.038	-0.043	24.735	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	2114	HOH	0	0.011	0.025	25.889	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	2115	HOH	0	0.012	0.002	29.023	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	2116	HOH	0	-0.013	-0.010	29.548	0.000	0.000	0.000	0.000	0.000	0.000
337	A	2119	HOH	0	-0.046	-0.063	23.282	0.000	0.000	0.000	0.000	0.000	0.000
338	A	2120	HOH	0	-0.018	-0.009	25.740	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	2121	HOH	0	-0.060	-0.053	24.453	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	2122	HOH	0	0.014	0.007	27.877	0.001	0.001	0.000	0.000	0.000	0.000
341	A	2123	HOH	0	-0.043	-0.029	28.331	0.000	0.000	0.000	0.000	0.000	0.000
342	A	2124	HOH	0	-0.007	-0.008	28.322	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2133	HOH	0	0.037	0.026	28.196	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	2135	HOH	0	-0.023	-0.017	28.879	0.005	0.005	0.000	0.000	0.000	0.000
345	A	2138	HOH	0	-0.062	-0.036	30.788	0.001	0.001	0.000	0.000	0.000	0.000
346	A	2140	HOH	0	0.039	0.025	33.588	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	2141	HOH	0	0.003	-0.003	34.323	0.000	0.000	0.000	0.000	0.000	0.000
348	A	2142	HOH	0	-0.023	-0.006	33.015	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	2144	HOH	0	0.028	0.020	34.074	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	2145	HOH	0	-0.037	-0.035	38.127	0.000	0.000	0.000	0.000	0.000	0.000
351	A	2147	HOH	0	0.016	0.033	40.883	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	2148	HOH	0	0.002	0.003	37.060	0.002	0.002	0.000	0.000	0.000	0.000
353	A	2150	HOH	0	-0.083	-0.085	41.268	0.001	0.001	0.000	0.000	0.000	0.000
354	A	2151	HOH	0	-0.021	-0.002	40.853	0.000	0.000	0.000	0.000	0.000	0.000
355	A	2152	HOH	0	-0.018	-0.018	43.373	0.000	0.000	0.000	0.000	0.000	0.000
356	A	2153	HOH	0	-0.125	-0.110	42.988	0.001	0.001	0.000	0.000	0.000	0.000
357	A	2154	HOH	0	-0.056	-0.038	43.656	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	2155	HOH	0	-0.034	-0.039	35.992	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	2156	HOH	0	0.048	0.028	38.913	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	2157	HOH	0	0.016	0.016	36.513	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	2158	HOH	0	0.003	0.001	29.257	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	2162	HOH	0	-0.015	-0.014	31.839	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	2167	HOH	0	-0.039	-0.022	22.952	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	2168	HOH	0	-0.017	-0.011	22.966	0.007	0.007	0.000	0.000	0.000	0.000
365	A	2169	HOH	0	-0.026	-0.020	25.760	0.004	0.004	0.000	0.000	0.000	0.000
366	A	2170	HOH	0	-0.035	-0.034	21.442	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	2171	HOH	0	-0.021	-0.020	21.558	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	2175	HOH	0	-0.020	-0.012	24.739	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	2178	HOH	0	-0.016	-0.022	26.981	0.000	0.000	0.000	0.000	0.000	0.000
370	A	2179	HOH	0	0.004	0.003	26.977	0.004	0.004	0.000	0.000	0.000	0.000
371	A	2181	HOH	0	-0.004	-0.006	29.609	0.003	0.003	0.000	0.000	0.000	0.000
372	A	2182	HOH	0	-0.003	-0.014	33.459	0.000	0.000	0.000	0.000	0.000	0.000
373	A	2183	HOH	0	0.005	0.003	36.894	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	2184	HOH	0	-0.026	-0.036	39.978	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	2192	HOH	0	-0.112	-0.078	42.064	0.000	0.000	0.000	0.000	0.000	0.000
376	A	2198	HOH	0	-0.060	-0.045	33.338	0.000	0.000	0.000	0.000	0.000	0.000
377	A	2199	HOH	0	0.000	-0.020	32.272	0.001	0.001	0.000	0.000	0.000	0.000
378	A	2200	HOH	0	0.025	0.022	34.089	0.000	0.000	0.000	0.000	0.000	0.000
379	A	2202	HOH	0	-0.065	-0.038	37.822	0.001	0.001	0.000	0.000	0.000	0.000
380	A	2203	HOH	0	-0.006	-0.020	44.877	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	2205	HOH	0	-0.040	-0.037	38.509	0.002	0.002	0.000	0.000	0.000	0.000
382	A	2208	HOH	0	0.047	0.030	44.965	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	2210	HOH	0	0.021	0.021	37.495	0.001	0.001	0.000	0.000	0.000	0.000
384	A	2214	HOH	0	-0.018	0.013	32.613	0.001	0.001	0.000	0.000	0.000	0.000
385	A	2218	HOH	0	-0.011	-0.007	37.383	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	2219	HOH	0	-0.013	-0.006	35.420	0.002	0.002	0.000	0.000	0.000	0.000
387	A	2220	HOH	0	-0.002	-0.001	34.990	0.001	0.001	0.000	0.000	0.000	0.000
388	A	2222	HOH	0	-0.026	-0.030	37.526	0.000	0.000	0.000	0.000	0.000	0.000
389	A	2223	HOH	0	-0.035	-0.026	38.594	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	2225	HOH	0	-0.021	-0.014	36.402	0.001	0.001	0.000	0.000	0.000	0.000
391	A	2228	HOH	0	-0.009	0.003	33.194	0.001	0.001	0.000	0.000	0.000	0.000
392	A	2232	HOH	0	0.016	0.016	34.753	0.000	0.000	0.000	0.000	0.000	0.000
393	A	2235	HOH	0	-0.015	-0.011	35.193	0.002	0.002	0.000	0.000	0.000	0.000
394	A	2236	HOH	0	-0.022	-0.034	30.791	0.001	0.001	0.000	0.000	0.000	0.000
395	A	2238	HOH	0	0.000	0.000	37.491	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2239	HOH	0	-0.008	-0.006	42.383	0.001	0.001	0.000	0.000	0.000	0.000
397	A	2240	HOH	0	0.016	0.019	42.491	0.000	0.000	0.000	0.000	0.000	0.000
398	A	2241	HOH	0	0.016	0.008	36.742	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	2242	HOH	0	0.044	0.031	40.454	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	2243	HOH	0	0.031	0.034	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	2244	HOH	0	-0.055	-0.049	39.075	0.000	0.000	0.000	0.000	0.000	0.000
402	A	2246	HOH	0	-0.019	-0.023	45.081	0.001	0.001	0.000	0.000	0.000	0.000
403	A	2247	HOH	0	-0.048	-0.030	43.798	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	2249	HOH	0	0.011	0.011	44.943	0.000	0.000	0.000	0.000	0.000	0.000
405	A	2250	HOH	0	0.007	0.013	41.158	0.000	0.000	0.000	0.000	0.000	0.000
406	A	2251	HOH	0	-0.042	-0.020	46.804	0.001	0.001	0.000	0.000	0.000	0.000
407	A	2254	HOH	0	-0.057	-0.026	44.371	0.000	0.000	0.000	0.000	0.000	0.000
408	A	2255	HOH	0	-0.050	-0.031	48.550	0.000	0.000	0.000	0.000	0.000	0.000
409	A	2256	HOH	0	0.018	0.008	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	2259	HOH	0	-0.028	-0.015	43.807	0.001	0.001	0.000	0.000	0.000	0.000
411	A	2260	HOH	0	-0.056	-0.039	42.914	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2261	HOH	0	0.031	0.030	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	2262	HOH	0	0.034	0.019	43.940	0.000	0.000	0.000	0.000	0.000	0.000
414	A	2263	HOH	0	0.012	0.007	43.553	0.000	0.000	0.000	0.000	0.000	0.000
415	A	2264	HOH	0	0.002	0.001	42.461	0.001	0.001	0.000	0.000	0.000	0.000
416	A	2265	HOH	0	0.051	0.045	43.433	0.000	0.000	0.000	0.000	0.000	0.000
417	A	2266	HOH	0	0.008	-0.005	39.308	0.000	0.000	0.000	0.000	0.000	0.000
418	A	2267	HOH	0	0.024	0.018	42.210	0.000	0.000	0.000	0.000	0.000	0.000
419	A	2268	HOH	0	-0.020	-0.025	42.354	0.001	0.001	0.000	0.000	0.000	0.000
420	A	2269	HOH	0	0.006	0.009	33.314	-0.004	-0.004	0.000	0.000	0.000	0.000
421	A	2270	HOH	0	-0.043	-0.026	36.639	0.002	0.002	0.000	0.000	0.000	0.000
422	A	2272	HOH	0	-0.011	-0.011	36.207	0.002	0.002	0.000	0.000	0.000	0.000
423	A	2273	HOH	0	-0.018	-0.006	37.771	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	2274	HOH	0	0.012	0.007	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	2275	HOH	0	-0.020	-0.020	29.472	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	2276	HOH	0	-0.036	-0.028	28.191	0.001	0.001	0.000	0.000	0.000	0.000
427	A	2278	HOH	0	-0.001	-0.001	28.770	0.005	0.005	0.000	0.000	0.000	0.000
428	A	2282	HOH	0	-0.019	-0.018	24.382	-0.005	-0.005	0.000	0.000	0.000	0.000
429	A	2284	HOH	0	-0.036	-0.038	35.855	0.000	0.000	0.000	0.000	0.000	0.000
430	A	2285	HOH	0	-0.005	0.001	38.571	0.001	0.001	0.000	0.000	0.000	0.000
431	A	2286	HOH	0	-0.028	-0.023	37.901	0.002	0.002	0.000	0.000	0.000	0.000
432	A	2287	HOH	0	-0.039	-0.031	42.795	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2288	HOH	0	-0.012	-0.005	43.612	0.000	0.000	0.000	0.000	0.000	0.000
434	A	2289	HOH	0	-0.018	-0.033	35.056	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	2291	HOH	0	-0.008	0.003	33.724	0.002	0.002	0.000	0.000	0.000	0.000
436	A	2293	HOH	0	0.034	0.029	32.224	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	2294	HOH	0	-0.027	-0.018	35.810	0.002	0.002	0.000	0.000	0.000	0.000
438	A	2295	HOH	0	-0.017	-0.013	37.864	0.002	0.002	0.000	0.000	0.000	0.000
439	A	2297	HOH	0	-0.022	-0.011	39.475	0.000	0.000	0.000	0.000	0.000	0.000
440	A	2300	HOH	0	-0.029	-0.025	39.342	0.001	0.001	0.000	0.000	0.000	0.000
441	A	2301	HOH	0	0.000	-0.001	39.066	0.000	0.000	0.000	0.000	0.000	0.000
442	A	2302	HOH	0	-0.077	-0.058	40.084	0.001	0.001	0.000	0.000	0.000	0.000
443	A	2303	HOH	0	-0.007	-0.024	41.307	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	2304	HOH	0	-0.013	-0.010	42.659	0.002	0.002	0.000	0.000	0.000	0.000
445	A	2305	HOH	0	0.030	0.019	47.482	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	2306	HOH	0	-0.018	-0.002	45.458	0.001	0.001	0.000	0.000	0.000	0.000
447	A	2307	HOH	0	0.057	0.040	44.573	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2308	HOH	0	-0.012	-0.010	44.392	0.001	0.001	0.000	0.000	0.000	0.000
449	A	2310	HOH	0	0.015	-0.005	43.400	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	2313	HOH	0	-0.034	-0.027	48.055	0.001	0.001	0.000	0.000	0.000	0.000
451	A	2314	HOH	0	0.019	0.025	46.700	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	2315	HOH	0	-0.010	-0.015	37.457	0.000	0.000	0.000	0.000	0.000	0.000
453	A	2316	HOH	0	-0.024	-0.023	40.971	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	2317	HOH	0	0.005	-0.003	31.951	-0.002	-0.002	0.000	0.000	0.000	0.000
455	A	2318	HOH	0	-0.005	-0.003	33.909	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	2319	HOH	0	0.029	0.035	30.453	-0.003	-0.003	0.000	0.000	0.000	0.000
457	A	2320	HOH	0	0.002	-0.012	26.597	-0.004	-0.004	0.000	0.000	0.000	0.000
458	A	2321	HOH	0	-0.009	-0.007	38.165	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	2322	HOH	0	0.016	0.006	37.930	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	2323	HOH	0	0.034	0.019	40.057	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	2326	HOH	0	-0.031	-0.037	34.494	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	2327	HOH	0	0.026	0.022	34.980	0.000	0.000	0.000	0.000	0.000	0.000
463	A	2328	HOH	0	-0.012	-0.009	26.839	0.003	0.003	0.000	0.000	0.000	0.000
464	A	2330	HOH	0	-0.031	-0.036	24.623	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	2331	HOH	0	0.013	-0.001	16.148	0.028	0.028	0.000	0.000	0.000	0.000
466	A	2332	HOH	0	0.033	0.024	21.143	-0.007	-0.007	0.000	0.000	0.000	0.000
467	A	2333	HOH	0	-0.002	0.004	20.022	-0.007	-0.007	0.000	0.000	0.000	0.000
468	A	2334	HOH	0	-0.019	-0.010	13.989	0.004	0.004	0.000	0.000	0.000	0.000
469	A	2335	HOH	0	-0.001	0.002	14.392	0.027	0.027	0.000	0.000	0.000	0.000
470	A	2336	HOH	0	0.003	0.009	18.155	0.007	0.007	0.000	0.000	0.000	0.000
471	A	2337	HOH	0	0.002	0.005	18.387	0.010	0.010	0.000	0.000	0.000	0.000
472	A	2339	HOH	0	-0.027	-0.018	22.577	0.003	0.003	0.000	0.000	0.000	0.000
473	A	2340	HOH	0	0.029	0.021	24.575	-0.001	-0.001	0.000	0.000	0.000	0.000
474	A	2341	HOH	0	-0.040	-0.022	34.949	0.003	0.003	0.000	0.000	0.000	0.000
475	A	2344	HOH	0	0.041	0.005	18.836	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:199:GLY)