FMO DATABASE

FMODB ID: LJZL9

Calculation Name: 5E9C-AB-Other332

Preferred Name: Heparanase

Target Type: SINGLE PROTEIN

Ligand Name: 2-deoxy-6-o-sulfo-2-(sulfoamino)-beta-d-glucopyranose

ligand 3-letter code: 5KV

PDB ID: 5E9C

Chain ID: AB

ChEMBL ID: CHEMBL3921

UniProt ID: Q9Y251

Base Structure: modeling from template(5E9C)

Registration Date: 2022-07-14

Reference: Shi, Jia, Riku Kanoya, Yurina Tani, Sodai Ishikawa, Rino Maeda, Sana Suzuki, Fumiya Kawanami, Naoko Miyagawa, Katsuhiko Takahashi, Teruaki Oku, Ami Yamamoto, Kaori Fukuzawa, Motowo Nakajima, Tatsuro Irimura, and Nobuaki Higashi. 2022. "Sulfated Hyaluronan Binds to Heparanase and Blocks Its Enzymatic and Cellular Actions in Carcinoma Cells" International Journal of Molecular Sciences 23, no. 9: 5055.

DOI: 10.3390/ijms23095055

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Water(s) essential for molecular recognition.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Hybrid
Number of fragment	686
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10900549.75887
FMO2-HF: Nuclear repulsion	10698612.011203
FMO2-HF: Total energy	-201937.747667
FMO2-MP2: Total energy	-202521.388041

3D Structure

Snapshot

Ligand structure

5KV

Ligand Interaction

Ligand binding energy (frag 1-458 : frag 683-686)

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.
-3276.9250	-3306.6022	289.4809	-99.2925	-160.5112	-0.8567

Interactive mode: IFIE and PIEDA for fragment #683(A:609:UAP)

Summations of interaction energy for fragment #683(A:609:UAP)

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.
-519.015	-518.471	36.381	-15.582	-21.344	0.183

Interaction energy analysis for fragmet #683(A:609:UAP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -2 / q_Mulliken : -1.409 / q_NPA : -1.509

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].
1	A	159	LYS	2	1.743	1.872	2.236	-186.485	-186.381	5.335	-2.416	-3.024	0.033
145	A	303	ARG	1	0.892	0.909	1.783	-141.944	-148.789	20.380	-6.523	-7.012	0.074
191	A	349	GLY	0	-0.026	-0.025	2.899	-2.955	-1.684	0.355	-0.567	-1.059	0.005
192	A	350	GLY	0	0.058	0.035	2.715	2.500	6.492	1.151	-2.370	-2.773	0.012
193	A	351	GLY	0	-0.008	0.005	3.666	-2.862	-2.428	0.000	0.120	-0.553	0.002
230	A	388	ALA	0	0.035	0.045	2.842	-7.763	-6.072	0.453	-0.983	-1.162	0.011
231	A	389	GLY	0	0.055	0.032	2.434	1.834	3.902	2.138	-1.848	-2.358	0.017
232	A	390	ASN	0	0.016	-0.002	3.238	-27.191	-28.066	0.116	1.391	-0.632	0.004
631	A	873	HOH	0	0.001	-0.018	4.134	-4.690	-4.653	0.000	-0.003	-0.033	0.000
647	A	889	HOH	0	-0.039	-0.024	1.909	-14.238	-16.098	6.454	-2.324	-2.271	0.025
685	A	606	IDR	-2	-1.615	-1.731	4.419	134.768	135.003	-0.001	-0.024	-0.210	0.000
686	A	608	5KV	-2	-2.106	-2.171	4.442	125.113	125.405	0.000	-0.035	-0.257	0.000
2	A	160	PHE	0	0.082	0.045	6.374	0.227	0.227	0.000	0.000	0.000	0.000
3	A	161	LYS	1	0.964	0.974	10.399	-42.893	-42.893	0.000	0.000	0.000	0.000
4	A	162	ASN	0	0.034	0.023	13.062	2.134	2.134	0.000	0.000	0.000	0.000
5	A	163	SER	0	-0.030	-0.005	13.886	0.197	0.197	0.000	0.000	0.000	0.000
6	A	164	THR	0	0.033	0.014	16.186	0.066	0.066	0.000	0.000	0.000	0.000
7	A	165	TYR	0	0.025	0.029	17.685	0.767	0.767	0.000	0.000	0.000	0.000
8	A	166	SER	0	-0.029	-0.029	19.567	-0.526	-0.526	0.000	0.000	0.000	0.000
9	A	167	ARG	1	0.808	0.861	22.884	-20.435	-20.435	0.000	0.000	0.000	0.000
10	A	168	SER	0	0.009	0.022	23.949	0.307	0.307	0.000	0.000	0.000	0.000
11	A	169	SER	0	-0.013	-0.007	19.217	0.917	0.917	0.000	0.000	0.000	0.000
12	A	170	VAL	0	0.031	0.014	20.553	0.831	0.831	0.000	0.000	0.000	0.000
13	A	171	ASP	-1	-0.743	-0.833	22.829	21.641	21.641	0.000	0.000	0.000	0.000
14	A	172	VAL	0	-0.034	0.015	19.091	-0.361	-0.361	0.000	0.000	0.000	0.000
15	A	173	LEU	0	0.029	0.030	17.180	0.168	0.168	0.000	0.000	0.000	0.000
16	A	174	TYR	0	0.035	0.017	20.270	-0.088	-0.088	0.000	0.000	0.000	0.000
17	A	175	THR	0	-0.042	-0.048	23.691	-0.412	-0.412	0.000	0.000	0.000	0.000
18	A	176	PHE	0	0.012	0.021	17.591	-0.441	-0.441	0.000	0.000	0.000	0.000
19	A	177	ALA	0	0.026	0.026	21.546	-0.256	-0.256	0.000	0.000	0.000	0.000
20	A	178	ASN	0	0.028	0.018	22.598	-0.821	-0.821	0.000	0.000	0.000	0.000
21	A	179	CYS	0	-0.101	-0.059	25.100	-0.931	-0.931	0.000	0.000	0.000	0.000
22	A	180	SER	0	-0.019	-0.034	22.278	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	181	GLY	0	0.008	0.019	24.400	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	182	LEU	0	-0.010	0.014	20.013	0.089	0.089	0.000	0.000	0.000	0.000
25	A	183	ASP	-1	-0.813	-0.856	23.950	21.369	21.369	0.000	0.000	0.000	0.000
26	A	184	LEU	0	0.009	0.000	19.843	0.752	0.752	0.000	0.000	0.000	0.000
27	A	185	ILE	0	-0.018	0.003	20.559	-1.259	-1.259	0.000	0.000	0.000	0.000
28	A	186	PHE	0	0.010	0.005	19.399	1.529	1.529	0.000	0.000	0.000	0.000
29	A	187	GLY	0	0.059	0.041	17.731	-1.167	-1.167	0.000	0.000	0.000	0.000
30	A	188	LEU	0	-0.015	-0.002	18.297	0.877	0.877	0.000	0.000	0.000	0.000
31	A	189	ASN	0	-0.002	-0.002	17.835	0.227	0.227	0.000	0.000	0.000	0.000
32	A	190	ALA	0	0.049	0.028	18.944	-1.645	-1.645	0.000	0.000	0.000	0.000
33	A	191	LEU	0	0.009	0.001	16.078	-1.071	-1.071	0.000	0.000	0.000	0.000
34	A	192	LEU	0	-0.036	0.010	20.086	-0.663	-0.663	0.000	0.000	0.000	0.000
35	A	193	ARG	1	0.744	0.847	22.792	-25.029	-25.029	0.000	0.000	0.000	0.000
36	A	194	THR	0	0.007	0.016	25.615	-0.178	-0.178	0.000	0.000	0.000	0.000
37	A	195	ALA	0	0.025	-0.001	28.581	0.425	0.425	0.000	0.000	0.000	0.000
38	A	196	ASP	-1	-0.864	-0.909	30.731	18.104	18.104	0.000	0.000	0.000	0.000
39	A	197	LEU	0	-0.028	-0.006	24.419	0.112	0.112	0.000	0.000	0.000	0.000
40	A	198	GLN	0	0.031	0.028	27.361	0.772	0.772	0.000	0.000	0.000	0.000
41	A	199	TRP	0	-0.016	-0.007	23.324	-0.220	-0.220	0.000	0.000	0.000	0.000
42	A	200	ASN	0	-0.013	-0.006	25.977	-1.094	-1.094	0.000	0.000	0.000	0.000
43	A	201	SER	0	0.030	0.025	26.103	0.821	0.821	0.000	0.000	0.000	0.000
44	A	202	SER	0	0.015	-0.001	27.872	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	203	ASN	0	0.034	0.008	23.008	0.702	0.702	0.000	0.000	0.000	0.000
46	A	204	ALA	0	0.032	0.013	24.898	0.133	0.133	0.000	0.000	0.000	0.000
47	A	205	GLN	0	-0.017	-0.022	26.026	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	206	LEU	0	-0.009	0.003	27.614	-0.287	-0.287	0.000	0.000	0.000	0.000
49	A	207	LEU	0	0.001	0.010	22.798	-0.151	-0.151	0.000	0.000	0.000	0.000
50	A	208	LEU	0	0.014	0.016	26.905	-0.143	-0.143	0.000	0.000	0.000	0.000
51	A	209	ASP	-1	-0.763	-0.836	29.302	17.725	17.725	0.000	0.000	0.000	0.000
52	A	210	TYR	0	-0.051	-0.042	27.052	-0.633	-0.633	0.000	0.000	0.000	0.000
53	A	211	CYS	0	-0.034	-0.013	26.978	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	212	SER	0	-0.010	-0.019	29.692	-0.351	-0.351	0.000	0.000	0.000	0.000
55	A	213	SER	0	-0.109	-0.055	32.587	-0.409	-0.409	0.000	0.000	0.000	0.000
56	A	214	LYS	1	0.856	0.936	29.539	-20.459	-20.459	0.000	0.000	0.000	0.000
57	A	215	GLY	0	-0.010	0.010	32.705	-0.087	-0.087	0.000	0.000	0.000	0.000
58	A	216	TYR	0	-0.082	-0.067	27.129	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	217	ASN	0	0.004	0.007	29.981	0.118	0.118	0.000	0.000	0.000	0.000
60	A	218	ILE	0	0.002	0.006	24.330	0.585	0.585	0.000	0.000	0.000	0.000
61	A	219	SER	0	-0.006	0.009	25.154	-1.197	-1.197	0.000	0.000	0.000	0.000
62	A	220	TRP	0	-0.016	-0.022	23.531	1.363	1.363	0.000	0.000	0.000	0.000
63	A	221	GLU	-1	-0.710	-0.796	18.346	31.744	31.744	0.000	0.000	0.000	0.000
64	A	222	LEU	0	-0.045	-0.014	21.315	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	223	GLY	0	0.044	0.033	17.945	-0.353	-0.353	0.000	0.000	0.000	0.000
66	A	224	ASN	0	-0.020	-0.017	12.372	-1.668	-1.668	0.000	0.000	0.000	0.000
67	A	225	GLU	-1	-0.764	-0.856	11.547	49.004	49.004	0.000	0.000	0.000	0.000
68	A	226	PRO	0	0.065	0.045	15.332	0.970	0.970	0.000	0.000	0.000	0.000
69	A	227	ASN	0	-0.046	-0.041	14.478	-1.530	-1.530	0.000	0.000	0.000	0.000
70	A	228	SER	0	-0.019	-0.015	12.275	-1.046	-1.046	0.000	0.000	0.000	0.000
71	A	229	PHE	0	0.016	0.017	13.675	1.680	1.680	0.000	0.000	0.000	0.000
72	A	230	LEU	0	-0.023	-0.005	15.461	0.606	0.606	0.000	0.000	0.000	0.000
73	A	231	LYS	1	0.873	0.926	7.348	-59.614	-59.614	0.000	0.000	0.000	0.000
74	A	232	LYS	1	0.764	0.878	10.089	-41.209	-41.209	0.000	0.000	0.000	0.000
75	A	233	ALA	0	-0.009	-0.017	11.950	1.116	1.116	0.000	0.000	0.000	0.000
76	A	234	ASP	-1	-0.909	-0.937	15.098	31.762	31.762	0.000	0.000	0.000	0.000
77	A	235	ILE	0	0.000	0.008	17.433	-1.957	-1.957	0.000	0.000	0.000	0.000
78	A	236	PHE	0	-0.079	-0.044	18.983	0.771	0.771	0.000	0.000	0.000	0.000
79	A	237	ILE	0	0.022	0.018	21.353	-1.165	-1.165	0.000	0.000	0.000	0.000
80	A	238	ASN	0	0.007	0.003	22.817	0.678	0.678	0.000	0.000	0.000	0.000
81	A	239	GLY	0	0.060	0.011	25.264	0.036	0.036	0.000	0.000	0.000	0.000
82	A	240	SER	0	0.011	-0.002	26.032	-0.126	-0.126	0.000	0.000	0.000	0.000
83	A	241	GLN	0	0.009	0.024	27.253	-0.815	-0.815	0.000	0.000	0.000	0.000
84	A	242	LEU	0	0.019	0.015	22.392	-0.156	-0.156	0.000	0.000	0.000	0.000
85	A	243	GLY	0	-0.011	-0.016	26.179	0.019	0.019	0.000	0.000	0.000	0.000
86	A	244	GLU	-1	-0.857	-0.912	29.090	17.945	17.945	0.000	0.000	0.000	0.000
87	A	245	ASP	-1	-0.687	-0.824	26.132	22.218	22.218	0.000	0.000	0.000	0.000
88	A	246	PHE	0	0.024	0.008	22.908	-0.215	-0.215	0.000	0.000	0.000	0.000
89	A	247	ILE	0	-0.025	0.000	28.258	-0.420	-0.420	0.000	0.000	0.000	0.000
90	A	248	GLN	0	-0.047	-0.021	30.412	-0.717	-0.717	0.000	0.000	0.000	0.000
91	A	249	LEU	0	0.074	0.042	25.437	-0.407	-0.407	0.000	0.000	0.000	0.000
92	A	250	HIS	0	0.045	0.020	29.480	-0.068	-0.068	0.000	0.000	0.000	0.000
93	A	251	LYS	1	0.865	0.939	31.971	-17.310	-17.310	0.000	0.000	0.000	0.000
94	A	252	LEU	0	0.009	0.017	29.792	-0.506	-0.506	0.000	0.000	0.000	0.000
95	A	253	LEU	0	0.046	0.037	28.558	-0.322	-0.322	0.000	0.000	0.000	0.000
96	A	254	ARG	1	0.837	0.914	32.610	-16.891	-16.891	0.000	0.000	0.000	0.000
97	A	255	LYS	1	0.890	0.951	35.647	-16.393	-16.393	0.000	0.000	0.000	0.000
98	A	256	SER	0	-0.019	0.004	33.241	-0.101	-0.101	0.000	0.000	0.000	0.000
99	A	257	THR	0	0.005	-0.015	35.271	-0.546	-0.546	0.000	0.000	0.000	0.000
100	A	258	PHE	0	-0.012	0.013	32.761	-0.401	-0.401	0.000	0.000	0.000	0.000
101	A	259	LYS	1	1.003	1.017	34.058	-14.705	-14.705	0.000	0.000	0.000	0.000
102	A	260	ASN	0	-0.041	-0.030	35.710	-0.146	-0.146	0.000	0.000	0.000	0.000
103	A	261	ALA	0	0.004	0.011	30.194	0.152	0.152	0.000	0.000	0.000	0.000
104	A	262	LYS	1	0.827	0.909	28.459	-19.124	-19.124	0.000	0.000	0.000	0.000
105	A	263	LEU	0	-0.004	0.008	25.870	0.705	0.705	0.000	0.000	0.000	0.000
106	A	264	TYR	0	0.015	0.011	23.546	-0.788	-0.788	0.000	0.000	0.000	0.000
107	A	265	GLY	0	0.080	0.043	22.466	0.619	0.619	0.000	0.000	0.000	0.000
108	A	266	PRO	0	-0.074	-0.023	22.061	-0.737	-0.737	0.000	0.000	0.000	0.000
109	A	267	ASP	-1	-0.694	-0.793	17.153	32.474	32.474	0.000	0.000	0.000	0.000
110	A	268	VAL	0	-0.040	-0.010	17.178	1.707	1.707	0.000	0.000	0.000	0.000
111	A	269	GLY	0	0.095	0.043	15.149	0.383	0.383	0.000	0.000	0.000	0.000
112	A	270	GLN	0	-0.028	-0.026	13.976	-4.266	-4.266	0.000	0.000	0.000	0.000
113	A	271	PRO	0	0.003	0.017	17.656	0.257	0.257	0.000	0.000	0.000	0.000
114	A	272	ARG	1	0.880	0.919	13.268	-39.533	-39.533	0.000	0.000	0.000	0.000
115	A	273	ARG	1	0.988	0.987	20.178	-21.742	-21.742	0.000	0.000	0.000	0.000
116	A	274	LYS	1	0.955	0.959	20.395	-27.325	-27.325	0.000	0.000	0.000	0.000
117	A	275	THR	0	0.039	0.036	18.222	0.010	0.010	0.000	0.000	0.000	0.000
118	A	276	ALA	0	0.028	0.028	20.670	-0.486	-0.486	0.000	0.000	0.000	0.000
119	A	277	LYS	1	0.938	0.968	23.953	-21.668	-21.668	0.000	0.000	0.000	0.000
120	A	278	MET	0	-0.039	0.004	20.681	-0.554	-0.554	0.000	0.000	0.000	0.000
121	A	279	LEU	0	0.058	0.032	23.297	-0.609	-0.609	0.000	0.000	0.000	0.000
122	A	280	LYS	1	0.907	0.945	24.959	-19.898	-19.898	0.000	0.000	0.000	0.000
123	A	281	SER	0	-0.053	-0.027	27.329	-0.585	-0.585	0.000	0.000	0.000	0.000
124	A	282	PHE	0	0.051	0.046	25.847	-0.576	-0.576	0.000	0.000	0.000	0.000
125	A	283	LEU	0	0.033	0.005	27.613	-0.507	-0.507	0.000	0.000	0.000	0.000
126	A	284	LYS	1	0.904	0.957	30.019	-18.269	-18.269	0.000	0.000	0.000	0.000
127	A	285	ALA	0	0.040	0.036	30.940	-0.417	-0.417	0.000	0.000	0.000	0.000
128	A	286	GLY	0	0.080	0.057	30.040	-0.482	-0.482	0.000	0.000	0.000	0.000
129	A	287	GLY	0	-0.048	-0.018	30.448	0.240	0.240	0.000	0.000	0.000	0.000
130	A	288	GLU	-1	-0.889	-0.934	31.429	16.394	16.394	0.000	0.000	0.000	0.000
131	A	289	VAL	0	-0.040	-0.029	30.459	-0.116	-0.116	0.000	0.000	0.000	0.000
132	A	290	ILE	0	0.000	0.028	26.976	0.255	0.255	0.000	0.000	0.000	0.000
133	A	291	ASP	-1	-0.771	-0.870	29.350	19.076	19.076	0.000	0.000	0.000	0.000
134	A	292	SER	0	-0.003	-0.003	26.721	-0.789	-0.789	0.000	0.000	0.000	0.000
135	A	293	VAL	0	-0.025	-0.014	24.722	0.506	0.506	0.000	0.000	0.000	0.000
136	A	294	THR	0	-0.001	-0.011	20.664	-0.234	-0.234	0.000	0.000	0.000	0.000
137	A	295	TRP	0	-0.074	-0.038	19.296	0.579	0.579	0.000	0.000	0.000	0.000
138	A	296	HIS	1	0.839	0.920	13.589	-39.663	-39.663	0.000	0.000	0.000	0.000
139	A	297	HIS	0	0.004	-0.011	15.415	-1.037	-1.037	0.000	0.000	0.000	0.000
140	A	298	TYR	0	0.018	0.030	9.830	1.576	1.576	0.000	0.000	0.000	0.000
141	A	299	TYR	0	-0.065	-0.049	13.284	-1.298	-1.298	0.000	0.000	0.000	0.000
142	A	300	LEU	0	-0.044	-0.017	12.119	-1.488	-1.488	0.000	0.000	0.000	0.000
143	A	301	ASN	0	0.017	0.014	6.534	10.004	10.004	0.000	0.000	0.000	0.000
144	A	302	GLY	0	0.049	0.018	6.779	-4.381	-4.381	0.000	0.000	0.000	0.000
146	A	304	THR	0	-0.024	-0.007	6.735	-4.351	-4.351	0.000	0.000	0.000	0.000
147	A	305	ALA	0	-0.064	-0.003	10.437	-4.484	-4.484	0.000	0.000	0.000	0.000
148	A	306	THR	0	0.026	-0.009	12.283	0.050	0.050	0.000	0.000	0.000	0.000
149	A	307	ARG	1	0.892	0.904	15.107	-28.389	-28.389	0.000	0.000	0.000	0.000
150	A	308	GLU	-1	-0.825	-0.887	17.082	27.216	27.216	0.000	0.000	0.000	0.000
151	A	309	ASP	-1	-0.757	-0.844	16.287	33.897	33.897	0.000	0.000	0.000	0.000
152	A	310	PHE	0	0.005	0.006	11.994	-0.850	-0.850	0.000	0.000	0.000	0.000
153	A	311	LEU	0	-0.037	-0.001	18.012	-1.381	-1.381	0.000	0.000	0.000	0.000
154	A	312	ASN	0	0.036	0.028	21.259	-2.738	-2.738	0.000	0.000	0.000	0.000
155	A	313	PRO	0	-0.004	-0.001	22.491	0.546	0.546	0.000	0.000	0.000	0.000
156	A	314	ASP	-1	-0.767	-0.875	24.467	22.741	22.741	0.000	0.000	0.000	0.000
157	A	315	VAL	0	-0.008	0.019	17.800	0.197	0.197	0.000	0.000	0.000	0.000
158	A	316	LEU	0	0.000	0.011	20.229	0.540	0.540	0.000	0.000	0.000	0.000
159	A	317	ASP	-1	-0.731	-0.837	21.975	23.078	23.078	0.000	0.000	0.000	0.000
160	A	318	ILE	0	0.004	0.031	17.420	-0.777	-0.777	0.000	0.000	0.000	0.000
161	A	319	PHE	0	0.005	0.014	19.995	0.269	0.269	0.000	0.000	0.000	0.000
162	A	320	ILE	0	0.033	0.020	21.773	-0.415	-0.415	0.000	0.000	0.000	0.000
163	A	321	SER	0	-0.013	-0.016	24.105	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	322	SER	0	-0.020	-0.010	20.636	-0.337	-0.337	0.000	0.000	0.000	0.000
165	A	323	VAL	0	0.073	0.031	22.690	-0.148	-0.148	0.000	0.000	0.000	0.000
166	A	324	GLN	0	-0.038	-0.011	24.768	-0.521	-0.521	0.000	0.000	0.000	0.000
167	A	325	LYS	1	0.858	0.925	23.457	-24.790	-24.790	0.000	0.000	0.000	0.000
168	A	326	VAL	0	0.016	0.013	22.698	-0.364	-0.364	0.000	0.000	0.000	0.000
169	A	327	PHE	0	0.029	0.012	25.695	-0.574	-0.574	0.000	0.000	0.000	0.000
170	A	328	GLN	0	-0.027	0.001	29.118	-0.191	-0.191	0.000	0.000	0.000	0.000
171	A	329	VAL	0	-0.029	-0.010	26.294	-0.640	-0.640	0.000	0.000	0.000	0.000
172	A	330	VAL	0	0.050	0.045	27.824	-0.547	-0.547	0.000	0.000	0.000	0.000
173	A	331	GLU	-1	-0.746	-0.808	30.446	17.591	17.591	0.000	0.000	0.000	0.000
174	A	332	SER	0	-0.060	-0.026	31.909	-0.577	-0.577	0.000	0.000	0.000	0.000
175	A	333	THR	0	-0.155	-0.103	31.154	-0.107	-0.107	0.000	0.000	0.000	0.000
176	A	334	ARG	1	0.786	0.876	32.222	-18.129	-18.129	0.000	0.000	0.000	0.000
177	A	335	PRO	0	0.062	0.026	33.761	0.406	0.406	0.000	0.000	0.000	0.000
178	A	336	GLY	0	0.001	0.005	35.649	-0.191	-0.191	0.000	0.000	0.000	0.000
179	A	337	LYS	1	0.776	0.910	30.625	-19.032	-19.032	0.000	0.000	0.000	0.000
180	A	338	LYS	1	0.851	0.938	29.772	-18.584	-18.584	0.000	0.000	0.000	0.000
181	A	339	VAL	0	-0.006	-0.003	25.300	0.567	0.567	0.000	0.000	0.000	0.000
182	A	340	TRP	0	-0.050	-0.049	22.994	0.015	0.015	0.000	0.000	0.000	0.000
183	A	341	LEU	0	-0.024	-0.009	18.351	0.484	0.484	0.000	0.000	0.000	0.000
184	A	342	GLY	0	0.044	0.006	19.179	-0.110	-0.110	0.000	0.000	0.000	0.000
185	A	343	GLU	-1	-0.796	-0.910	12.889	44.385	44.385	0.000	0.000	0.000	0.000
186	A	344	THR	0	-0.068	-0.047	14.391	-1.282	-1.282	0.000	0.000	0.000	0.000
187	A	345	SER	0	0.027	0.003	10.681	-0.117	-0.117	0.000	0.000	0.000	0.000
188	A	346	SER	0	0.004	-0.008	11.477	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	347	ALA	0	-0.028	-0.028	9.313	-2.499	-2.499	0.000	0.000	0.000	0.000
190	A	348	TYR	0	0.052	0.028	5.479	0.992	0.992	0.000	0.000	0.000	0.000
194	A	352	ALA	0	-0.004	-0.018	5.902	5.798	5.798	0.000	0.000	0.000	0.000
195	A	353	PRO	0	0.038	0.021	5.182	-4.207	-4.207	0.000	0.000	0.000	0.000
196	A	354	LEU	0	-0.038	-0.011	7.757	-5.047	-5.047	0.000	0.000	0.000	0.000
197	A	355	LEU	0	-0.011	0.001	10.670	-5.114	-5.114	0.000	0.000	0.000	0.000
198	A	356	SER	0	0.012	0.005	8.608	-2.236	-2.236	0.000	0.000	0.000	0.000
199	A	357	ASP	-1	-0.691	-0.788	9.671	48.931	48.931	0.000	0.000	0.000	0.000
200	A	358	THR	0	-0.064	-0.033	11.433	-4.017	-4.017	0.000	0.000	0.000	0.000
201	A	359	PHE	0	0.018	0.002	15.063	-0.457	-0.457	0.000	0.000	0.000	0.000
202	A	360	ALA	0	0.011	0.008	16.924	-1.136	-1.136	0.000	0.000	0.000	0.000
203	A	361	ALA	0	0.008	0.034	13.740	-0.296	-0.296	0.000	0.000	0.000	0.000
204	A	362	GLY	0	0.059	0.040	15.576	-0.134	-0.134	0.000	0.000	0.000	0.000
205	A	363	PHE	0	-0.102	-0.047	18.680	-1.379	-1.379	0.000	0.000	0.000	0.000
206	A	364	MET	0	0.026	0.002	16.127	-0.112	-0.112	0.000	0.000	0.000	0.000
207	A	365	TRP	0	-0.008	0.022	16.635	1.057	1.057	0.000	0.000	0.000	0.000
208	A	366	LEU	0	0.031	0.006	18.400	-0.998	-0.998	0.000	0.000	0.000	0.000
209	A	367	ASP	-1	-0.731	-0.810	21.950	23.702	23.702	0.000	0.000	0.000	0.000
210	A	368	LYS	1	0.856	0.957	16.287	-36.645	-36.645	0.000	0.000	0.000	0.000
211	A	369	LEU	0	0.017	0.028	20.618	-0.879	-0.879	0.000	0.000	0.000	0.000
212	A	370	GLY	0	0.058	0.022	23.094	-0.914	-0.914	0.000	0.000	0.000	0.000
213	A	371	LEU	0	-0.041	-0.029	24.253	-1.012	-1.012	0.000	0.000	0.000	0.000
214	A	372	SER	0	-0.017	-0.031	22.844	-0.341	-0.341	0.000	0.000	0.000	0.000
215	A	373	ALA	0	0.002	0.017	25.428	-0.636	-0.636	0.000	0.000	0.000	0.000
216	A	374	ARG	1	0.851	0.907	28.206	-18.949	-18.949	0.000	0.000	0.000	0.000
217	A	375	MET	0	-0.070	-0.026	27.846	-0.493	-0.493	0.000	0.000	0.000	0.000
218	A	376	GLY	0	0.081	0.059	30.136	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	377	ILE	0	-0.061	-0.018	23.564	-0.043	-0.043	0.000	0.000	0.000	0.000
220	A	378	GLU	-1	-0.743	-0.844	27.048	20.050	20.050	0.000	0.000	0.000	0.000
221	A	379	VAL	0	-0.009	-0.016	22.006	-0.375	-0.375	0.000	0.000	0.000	0.000
222	A	380	VAL	0	-0.016	-0.008	18.788	0.500	0.500	0.000	0.000	0.000	0.000
223	A	381	MET	0	-0.043	-0.001	17.189	-0.069	-0.069	0.000	0.000	0.000	0.000
224	A	382	ARG	1	0.769	0.862	11.548	-40.200	-40.200	0.000	0.000	0.000	0.000
225	A	383	GLN	0	0.046	0.050	7.522	-5.663	-5.663	0.000	0.000	0.000	0.000
226	A	384	VAL	0	-0.016	-0.003	7.418	0.374	0.374	0.000	0.000	0.000	0.000
227	A	385	PHE	0	-0.005	-0.014	10.428	-0.933	-0.933	0.000	0.000	0.000	0.000
228	A	386	PHE	0	0.016	-0.013	10.566	-0.409	-0.409	0.000	0.000	0.000	0.000
229	A	387	GLY	0	0.040	0.008	7.096	-1.701	-1.701	0.000	0.000	0.000	0.000
233	A	391	TYR	0	-0.058	-0.059	5.783	-8.502	-8.502	0.000	0.000	0.000	0.000
234	A	392	HIS	0	0.014	0.032	7.225	-8.925	-8.925	0.000	0.000	0.000	0.000
235	A	393	LEU	0	-0.039	-0.005	9.227	-2.698	-2.698	0.000	0.000	0.000	0.000
236	A	394	VAL	0	-0.027	-0.011	12.347	-2.702	-2.702	0.000	0.000	0.000	0.000
237	A	395	ASP	-1	-0.727	-0.830	10.624	42.118	42.118	0.000	0.000	0.000	0.000
238	A	396	GLU	-1	-0.825	-0.899	7.438	58.487	58.487	0.000	0.000	0.000	0.000
239	A	397	ASN	0	-0.116	-0.053	11.310	-2.968	-2.968	0.000	0.000	0.000	0.000
240	A	398	PHE	0	-0.041	-0.035	14.194	-2.530	-2.530	0.000	0.000	0.000	0.000
241	A	399	ASP	-1	-0.798	-0.868	15.401	26.557	26.557	0.000	0.000	0.000	0.000
242	A	400	PRO	0	-0.027	0.008	15.223	2.208	2.208	0.000	0.000	0.000	0.000
243	A	401	LEU	0	0.035	0.047	11.286	-1.437	-1.437	0.000	0.000	0.000	0.000
244	A	402	PRO	0	-0.037	-0.021	15.636	-1.593	-1.593	0.000	0.000	0.000	0.000
245	A	403	ASP	-1	-0.629	-0.784	14.699	34.306	34.306	0.000	0.000	0.000	0.000
246	A	404	TYR	0	-0.051	-0.004	16.432	-1.190	-1.190	0.000	0.000	0.000	0.000
247	A	405	TRP	0	0.006	-0.005	17.784	-2.016	-2.016	0.000	0.000	0.000	0.000
248	A	406	LEU	0	-0.058	-0.016	19.236	-1.297	-1.297	0.000	0.000	0.000	0.000
249	A	407	SER	0	0.017	-0.016	18.280	-0.777	-0.777	0.000	0.000	0.000	0.000
250	A	408	LEU	0	-0.005	0.016	20.932	-1.069	-1.069	0.000	0.000	0.000	0.000
251	A	409	LEU	0	-0.039	-0.030	23.470	-1.153	-1.153	0.000	0.000	0.000	0.000
252	A	410	PHE	0	0.009	-0.008	23.679	-0.787	-0.787	0.000	0.000	0.000	0.000
253	A	411	LYS	1	0.845	0.933	23.377	-24.604	-24.604	0.000	0.000	0.000	0.000
254	A	412	LYS	1	0.931	0.977	26.313	-21.685	-21.685	0.000	0.000	0.000	0.000
255	A	413	LEU	0	-0.039	-0.002	28.927	-0.951	-0.951	0.000	0.000	0.000	0.000
256	A	414	VAL	0	-0.029	-0.002	27.844	-0.802	-0.802	0.000	0.000	0.000	0.000
257	A	415	GLY	0	0.061	0.037	30.011	0.248	0.248	0.000	0.000	0.000	0.000
258	A	416	THR	0	-0.005	0.011	31.071	0.452	0.452	0.000	0.000	0.000	0.000
259	A	417	LYS	1	0.826	0.917	32.443	-15.111	-15.111	0.000	0.000	0.000	0.000
260	A	418	VAL	0	-0.025	0.006	31.256	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	419	LEU	0	0.022	0.006	33.927	-0.602	-0.602	0.000	0.000	0.000	0.000
262	A	420	MET	0	-0.014	0.012	34.581	0.654	0.654	0.000	0.000	0.000	0.000
263	A	421	ALA	0	-0.001	0.012	34.853	-0.548	-0.548	0.000	0.000	0.000	0.000
264	A	422	SER	0	-0.015	-0.008	35.230	0.471	0.471	0.000	0.000	0.000	0.000
265	A	423	VAL	0	-0.001	0.001	35.744	-0.329	-0.329	0.000	0.000	0.000	0.000
266	A	424	GLN	0	0.045	0.016	38.483	-0.085	-0.085	0.000	0.000	0.000	0.000
267	A	425	GLY	0	0.009	0.017	41.281	-0.163	-0.163	0.000	0.000	0.000	0.000
268	A	426	SER	0	0.013	-0.022	38.708	0.274	0.274	0.000	0.000	0.000	0.000
269	A	427	LYS	1	0.829	0.905	35.141	-16.400	-16.400	0.000	0.000	0.000	0.000
270	A	428	ARG	1	0.857	0.915	33.158	-16.861	-16.861	0.000	0.000	0.000	0.000
271	A	429	ARG	1	0.909	0.970	29.115	-20.358	-20.358	0.000	0.000	0.000	0.000
272	A	430	LYS	1	0.963	0.972	27.621	-21.672	-21.672	0.000	0.000	0.000	0.000
273	A	431	LEU	0	-0.061	-0.021	29.969	0.090	0.090	0.000	0.000	0.000	0.000
274	A	432	ARG	1	0.717	0.824	25.549	-23.995	-23.995	0.000	0.000	0.000	0.000
275	A	433	VAL	0	-0.032	-0.023	30.002	0.077	0.077	0.000	0.000	0.000	0.000
276	A	434	TYR	0	0.009	0.001	26.726	-0.240	-0.240	0.000	0.000	0.000	0.000
277	A	435	LEU	0	-0.023	-0.009	31.372	-0.168	-0.168	0.000	0.000	0.000	0.000
278	A	436	HIS	0	0.055	0.031	29.171	0.526	0.526	0.000	0.000	0.000	0.000
279	A	437	CYS	0	-0.093	-0.047	34.049	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	438	THR	0	-0.040	-0.027	34.433	0.613	0.613	0.000	0.000	0.000	0.000
281	A	439	ASN	0	0.011	0.024	30.373	-0.849	-0.849	0.000	0.000	0.000	0.000
282	A	440	THR	0	0.032	0.012	33.929	-0.117	-0.117	0.000	0.000	0.000	0.000
283	A	441	ASP	-1	-0.841	-0.891	33.148	17.299	17.299	0.000	0.000	0.000	0.000
284	A	442	ASN	0	-0.080	-0.046	32.861	-0.247	-0.247	0.000	0.000	0.000	0.000
285	A	443	PRO	0	0.039	0.012	35.149	-0.370	-0.370	0.000	0.000	0.000	0.000
286	A	444	ARG	1	0.745	0.871	37.026	-16.177	-16.177	0.000	0.000	0.000	0.000
287	A	445	TYR	0	-0.066	-0.029	34.849	-0.486	-0.486	0.000	0.000	0.000	0.000
288	A	446	LYS	1	0.902	0.952	39.745	-13.531	-13.531	0.000	0.000	0.000	0.000
289	A	447	GLU	-1	-0.828	-0.913	41.213	14.340	14.340	0.000	0.000	0.000	0.000
290	A	448	GLY	0	0.019	0.019	41.772	-0.379	-0.379	0.000	0.000	0.000	0.000
291	A	449	ASP	-1	-0.740	-0.842	39.570	14.516	14.516	0.000	0.000	0.000	0.000
292	A	450	LEU	0	0.003	0.024	37.826	0.256	0.256	0.000	0.000	0.000	0.000
293	A	451	THR	0	0.025	-0.005	31.517	0.034	0.034	0.000	0.000	0.000	0.000
294	A	452	LEU	0	-0.023	0.001	33.641	0.193	0.193	0.000	0.000	0.000	0.000
295	A	453	TYR	0	-0.018	-0.027	26.553	0.410	0.410	0.000	0.000	0.000	0.000
296	A	454	ALA	0	-0.025	-0.013	29.730	-0.144	-0.144	0.000	0.000	0.000	0.000
297	A	455	ILE	0	0.048	0.026	24.130	0.403	0.403	0.000	0.000	0.000	0.000
298	A	456	ASN	0	-0.054	-0.032	27.811	-0.511	-0.511	0.000	0.000	0.000	0.000
299	A	457	LEU	0	0.016	0.015	23.538	0.364	0.364	0.000	0.000	0.000	0.000
300	A	458	HIS	0	-0.056	-0.035	27.597	-0.215	-0.215	0.000	0.000	0.000	0.000
301	A	459	ASN	0	0.015	0.004	29.944	0.192	0.192	0.000	0.000	0.000	0.000
302	A	460	VAL	0	0.023	0.003	30.975	-0.294	-0.294	0.000	0.000	0.000	0.000
303	A	461	THR	0	-0.016	-0.002	33.454	0.629	0.629	0.000	0.000	0.000	0.000
304	A	462	LYS	1	0.816	0.911	34.395	-17.812	-17.812	0.000	0.000	0.000	0.000
305	A	463	TYR	0	-0.012	-0.011	36.194	0.203	0.203	0.000	0.000	0.000	0.000
306	A	464	LEU	0	0.025	0.013	34.179	-0.305	-0.305	0.000	0.000	0.000	0.000
307	A	465	ARG	1	0.867	0.901	38.842	-13.941	-13.941	0.000	0.000	0.000	0.000
308	A	466	LEU	0	0.041	0.027	39.176	0.169	0.169	0.000	0.000	0.000	0.000
309	A	467	PRO	0	0.061	0.063	41.966	-0.378	-0.378	0.000	0.000	0.000	0.000
310	A	468	TYR	0	0.041	0.038	45.005	0.016	0.016	0.000	0.000	0.000	0.000
311	A	469	PRO	0	0.023	0.020	46.529	0.144	0.144	0.000	0.000	0.000	0.000
312	A	470	PHE	0	0.018	-0.023	43.286	-0.081	-0.081	0.000	0.000	0.000	0.000
313	A	471	SER	0	0.005	0.006	44.936	0.137	0.137	0.000	0.000	0.000	0.000
314	A	472	ASN	0	-0.046	-0.041	46.270	0.070	0.070	0.000	0.000	0.000	0.000
315	A	473	LYS	1	0.861	0.957	44.053	-13.345	-13.345	0.000	0.000	0.000	0.000
316	A	474	GLN	0	-0.003	0.014	41.913	-0.195	-0.195	0.000	0.000	0.000	0.000
317	A	475	VAL	0	-0.006	-0.009	37.996	0.218	0.218	0.000	0.000	0.000	0.000
318	A	476	ASP	-1	-0.712	-0.815	36.802	15.206	15.206	0.000	0.000	0.000	0.000
319	A	477	LYS	1	0.817	0.905	33.620	-17.070	-17.070	0.000	0.000	0.000	0.000
320	A	478	TYR	0	0.046	0.016	29.796	-0.028	-0.028	0.000	0.000	0.000	0.000
321	A	479	LEU	0	-0.037	-0.011	29.081	0.456	0.456	0.000	0.000	0.000	0.000
322	A	480	LEU	0	0.033	0.023	23.302	-0.158	-0.158	0.000	0.000	0.000	0.000
323	A	481	ARG	1	0.836	0.889	25.556	-20.898	-20.898	0.000	0.000	0.000	0.000
324	A	482	PRO	0	-0.010	0.027	21.946	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	483	LEU	0	0.023	0.016	23.217	-1.139	-1.139	0.000	0.000	0.000	0.000
326	A	484	GLY	0	0.011	0.031	23.272	1.004	1.004	0.000	0.000	0.000	0.000
327	A	485	PRO	0	0.040	0.014	23.327	0.118	0.118	0.000	0.000	0.000	0.000
328	A	486	HIS	0	0.070	0.020	19.761	-0.296	-0.296	0.000	0.000	0.000	0.000
329	A	487	GLY	0	0.015	0.013	21.276	0.663	0.663	0.000	0.000	0.000	0.000
330	A	488	LEU	0	-0.061	-0.048	20.787	0.548	0.548	0.000	0.000	0.000	0.000
331	A	489	LEU	0	0.004	0.011	15.991	0.863	0.863	0.000	0.000	0.000	0.000
332	A	490	SER	0	-0.006	0.000	17.016	1.868	1.868	0.000	0.000	0.000	0.000
333	A	491	LYS	1	0.959	0.990	10.967	-45.120	-45.120	0.000	0.000	0.000	0.000
334	A	492	SER	0	0.001	0.011	16.978	-0.574	-0.574	0.000	0.000	0.000	0.000
335	A	493	VAL	0	-0.024	-0.003	20.492	-0.350	-0.350	0.000	0.000	0.000	0.000
336	A	494	GLN	0	-0.021	-0.015	22.806	-0.653	-0.653	0.000	0.000	0.000	0.000
337	A	495	LEU	0	0.033	0.035	26.559	0.202	0.202	0.000	0.000	0.000	0.000
338	A	496	ASN	0	-0.078	-0.046	28.543	-0.548	-0.548	0.000	0.000	0.000	0.000
339	A	497	GLY	0	-0.009	0.001	30.554	-0.638	-0.638	0.000	0.000	0.000	0.000
340	A	498	LEU	0	0.011	0.019	30.557	-0.080	-0.080	0.000	0.000	0.000	0.000
341	A	499	THR	0	-0.005	-0.013	25.014	0.377	0.377	0.000	0.000	0.000	0.000
342	A	500	LEU	0	0.000	0.030	23.759	-0.513	-0.513	0.000	0.000	0.000	0.000
343	A	501	LYS	1	0.957	0.968	22.295	-23.921	-23.921	0.000	0.000	0.000	0.000
344	A	502	MET	0	0.020	0.034	22.249	-0.529	-0.529	0.000	0.000	0.000	0.000
345	A	503	VAL	0	-0.028	0.000	25.062	-0.216	-0.216	0.000	0.000	0.000	0.000
346	A	504	ASP	-1	-0.765	-0.868	27.514	19.384	19.384	0.000	0.000	0.000	0.000
347	A	505	ASP	-1	-0.838	-0.940	23.381	24.914	24.914	0.000	0.000	0.000	0.000
348	A	506	GLN	0	-0.130	-0.064	24.928	0.275	0.275	0.000	0.000	0.000	0.000
349	A	507	THR	0	-0.044	-0.021	27.555	-0.267	-0.267	0.000	0.000	0.000	0.000
350	A	508	LEU	0	0.012	-0.006	23.253	0.471	0.471	0.000	0.000	0.000	0.000
351	A	509	PRO	0	-0.034	0.000	25.852	-0.732	-0.732	0.000	0.000	0.000	0.000
352	A	510	PRO	0	-0.008	0.003	28.890	0.123	0.123	0.000	0.000	0.000	0.000
353	A	511	LEU	0	0.003	-0.010	26.534	0.400	0.400	0.000	0.000	0.000	0.000
354	A	512	MET	0	0.009	0.000	30.539	-0.594	-0.594	0.000	0.000	0.000	0.000
355	A	513	GLU	-1	-0.773	-0.884	32.918	16.482	16.482	0.000	0.000	0.000	0.000
356	A	514	LYS	1	0.924	0.961	34.898	-16.343	-16.343	0.000	0.000	0.000	0.000
357	A	515	PRO	0	0.022	0.018	37.030	0.084	0.084	0.000	0.000	0.000	0.000
358	A	516	LEU	0	-0.043	-0.015	37.907	-0.057	-0.057	0.000	0.000	0.000	0.000
359	A	517	ARG	1	0.929	0.968	41.520	-13.356	-13.356	0.000	0.000	0.000	0.000
360	A	518	PRO	0	0.034	0.027	44.948	0.142	0.142	0.000	0.000	0.000	0.000
361	A	519	GLY	0	0.026	0.018	46.218	-0.267	-0.267	0.000	0.000	0.000	0.000
362	A	520	SER	0	-0.104	-0.034	43.083	-0.040	-0.040	0.000	0.000	0.000	0.000
363	A	521	SER	0	0.022	0.004	41.382	0.139	0.139	0.000	0.000	0.000	0.000
364	A	522	LEU	0	0.027	0.021	36.615	0.049	0.049	0.000	0.000	0.000	0.000
365	A	523	GLY	0	-0.014	0.003	36.968	0.235	0.235	0.000	0.000	0.000	0.000
366	A	524	LEU	0	0.003	0.003	29.886	0.173	0.173	0.000	0.000	0.000	0.000
367	A	525	PRO	0	0.046	0.009	30.558	-0.076	-0.076	0.000	0.000	0.000	0.000
368	A	526	ALA	0	0.005	0.041	30.349	0.426	0.426	0.000	0.000	0.000	0.000
369	A	527	PHE	0	0.025	0.023	24.919	0.166	0.166	0.000	0.000	0.000	0.000
370	A	528	SER	0	-0.012	-0.011	25.717	0.355	0.355	0.000	0.000	0.000	0.000
371	A	529	TYR	0	0.069	0.015	20.256	-0.378	-0.378	0.000	0.000	0.000	0.000
372	A	530	SER	0	-0.016	-0.013	26.738	-0.165	-0.165	0.000	0.000	0.000	0.000
373	A	531	PHE	0	0.045	0.038	24.979	-0.141	-0.141	0.000	0.000	0.000	0.000
374	A	532	PHE	0	-0.026	-0.040	30.645	-0.370	-0.370	0.000	0.000	0.000	0.000
375	A	533	VAL	0	0.031	0.035	34.223	-0.039	-0.039	0.000	0.000	0.000	0.000
376	A	534	ILE	0	-0.028	-0.015	36.463	-0.409	-0.409	0.000	0.000	0.000	0.000
377	A	535	ARG	1	0.906	0.934	39.984	-14.700	-14.700	0.000	0.000	0.000	0.000
378	A	536	ASN	0	-0.008	0.006	42.223	-0.392	-0.392	0.000	0.000	0.000	0.000
379	A	537	ALA	0	-0.019	0.007	42.384	-0.344	-0.344	0.000	0.000	0.000	0.000
380	A	538	LYS	1	0.910	0.953	44.378	-12.497	-12.497	0.000	0.000	0.000	0.000
381	A	539	VAL	0	0.004	0.007	41.950	-0.223	-0.223	0.000	0.000	0.000	0.000
382	A	540	ALA	0	0.075	0.023	43.979	0.190	0.190	0.000	0.000	0.000	0.000
383	A	541	ALA	0	0.020	0.021	41.757	0.077	0.077	0.000	0.000	0.000	0.000
384	A	543	ILE	-1	-0.866	-0.898	41.017	14.447	14.447	0.000	0.000	0.000	0.000
385	B	36	GLN	1	0.865	0.917	42.158	-14.825	-14.825	0.000	0.000	0.000	0.000
386	B	37	ASP	-1	-0.740	-0.856	38.716	16.415	16.415	0.000	0.000	0.000	0.000
387	B	38	VAL	0	-0.012	0.006	39.407	0.311	0.311	0.000	0.000	0.000	0.000
388	B	39	VAL	0	-0.031	-0.012	37.649	-0.041	-0.041	0.000	0.000	0.000	0.000
389	B	40	ASP	-1	-0.819	-0.860	40.516	14.183	14.183	0.000	0.000	0.000	0.000
390	B	41	LEU	0	-0.028	-0.011	36.739	0.350	0.350	0.000	0.000	0.000	0.000
391	B	42	ASP	-1	-0.790	-0.876	40.149	14.175	14.175	0.000	0.000	0.000	0.000
392	B	43	PHE	0	-0.063	-0.045	37.752	0.569	0.569	0.000	0.000	0.000	0.000
393	B	44	PHE	0	0.020	0.021	39.747	-0.378	-0.378	0.000	0.000	0.000	0.000
394	B	45	THR	0	0.029	-0.009	40.003	0.215	0.215	0.000	0.000	0.000	0.000
395	B	46	GLN	0	0.025	0.046	42.304	-0.067	-0.067	0.000	0.000	0.000	0.000
396	B	47	GLU	-1	-0.833	-0.898	41.788	14.129	14.129	0.000	0.000	0.000	0.000
397	B	48	PRO	0	0.006	-0.015	37.708	0.272	0.272	0.000	0.000	0.000	0.000
398	B	49	LEU	0	-0.041	-0.003	36.209	-0.035	-0.035	0.000	0.000	0.000	0.000
399	B	50	HIS	0	0.029	0.024	32.749	0.105	0.105	0.000	0.000	0.000	0.000
400	B	51	LEU	0	-0.005	0.012	34.029	-0.205	-0.205	0.000	0.000	0.000	0.000
401	B	52	VAL	0	-0.034	0.018	28.305	0.280	0.280	0.000	0.000	0.000	0.000
402	B	53	SER	0	0.047	0.019	27.353	-0.656	-0.656	0.000	0.000	0.000	0.000
403	B	54	PRO	0	0.051	0.021	28.659	0.387	0.387	0.000	0.000	0.000	0.000
404	B	55	SER	0	0.008	0.012	24.711	0.484	0.484	0.000	0.000	0.000	0.000
405	B	56	PHE	0	-0.089	-0.024	24.052	1.151	1.151	0.000	0.000	0.000	0.000
406	B	57	LEU	0	-0.013	0.016	19.266	0.998	0.998	0.000	0.000	0.000	0.000
407	B	58	SER	0	0.061	0.004	20.159	-0.929	-0.929	0.000	0.000	0.000	0.000
408	B	59	VAL	0	-0.047	-0.019	15.420	1.213	1.213	0.000	0.000	0.000	0.000
409	B	60	THR	0	0.036	0.018	11.715	-1.389	-1.389	0.000	0.000	0.000	0.000
410	B	61	ILE	0	-0.029	-0.017	11.857	0.645	0.645	0.000	0.000	0.000	0.000
411	B	62	ASP	-1	-0.670	-0.799	8.360	57.745	57.745	0.000	0.000	0.000	0.000
412	B	63	ALA	0	0.013	0.005	10.625	-1.037	-1.037	0.000	0.000	0.000	0.000
413	B	64	ASN	0	-0.006	-0.031	5.562	-5.795	-5.795	0.000	0.000	0.000	0.000
414	B	65	LEU	0	0.026	0.036	9.304	-1.059	-1.059	0.000	0.000	0.000	0.000
415	B	66	ALA	0	-0.031	-0.013	10.761	-2.068	-2.068	0.000	0.000	0.000	0.000
416	B	67	THR	0	-0.103	-0.064	10.402	-1.388	-1.388	0.000	0.000	0.000	0.000
417	B	68	ASP	-1	-0.828	-0.906	10.674	44.502	44.502	0.000	0.000	0.000	0.000
418	B	69	PRO	0	-0.030	-0.031	12.437	-2.773	-2.773	0.000	0.000	0.000	0.000
419	B	70	ARG	1	0.935	0.973	13.540	-38.072	-38.072	0.000	0.000	0.000	0.000
420	B	71	PHE	0	0.031	0.020	14.132	-1.434	-1.434	0.000	0.000	0.000	0.000
421	B	72	LEU	0	0.019	0.000	15.815	-0.489	-0.489	0.000	0.000	0.000	0.000
422	B	73	ILE	0	-0.015	-0.007	17.596	-0.885	-0.885	0.000	0.000	0.000	0.000
423	B	74	LEU	0	-0.028	-0.005	11.953	-0.888	-0.888	0.000	0.000	0.000	0.000
424	B	75	LEU	0	0.044	0.017	14.809	-0.558	-0.558	0.000	0.000	0.000	0.000
425	B	76	GLY	0	0.037	0.025	17.968	-1.463	-1.463	0.000	0.000	0.000	0.000
426	B	77	SER	0	-0.013	0.009	18.565	-1.786	-1.786	0.000	0.000	0.000	0.000
427	B	78	PRO	0	-0.001	-0.015	20.515	0.096	0.096	0.000	0.000	0.000	0.000
428	B	79	LYS	1	0.874	0.962	19.016	-28.362	-28.362	0.000	0.000	0.000	0.000
429	B	80	LEU	0	0.017	0.014	15.043	-0.072	-0.072	0.000	0.000	0.000	0.000
430	B	81	ARG	1	0.902	0.938	18.899	-24.833	-24.833	0.000	0.000	0.000	0.000
431	B	82	THR	0	-0.003	-0.008	21.830	-0.594	-0.594	0.000	0.000	0.000	0.000
432	B	83	LEU	0	0.007	0.013	17.754	-0.461	-0.461	0.000	0.000	0.000	0.000
433	B	84	ALA	0	0.000	0.016	19.219	-0.099	-0.099	0.000	0.000	0.000	0.000
434	B	85	ARG	1	0.912	0.963	20.607	-22.442	-22.442	0.000	0.000	0.000	0.000
435	B	86	GLY	0	-0.047	-0.010	23.300	-0.949	-0.949	0.000	0.000	0.000	0.000
436	B	87	LEU	0	-0.061	-0.042	18.519	-0.287	-0.287	0.000	0.000	0.000	0.000
437	B	88	SER	0	-0.026	0.009	22.865	-0.242	-0.242	0.000	0.000	0.000	0.000
438	B	89	PRO	0	-0.004	0.007	25.457	-0.494	-0.494	0.000	0.000	0.000	0.000
439	B	90	ALA	0	0.042	-0.015	21.627	0.395	0.395	0.000	0.000	0.000	0.000
440	B	91	TYR	0	-0.020	-0.012	21.699	-0.389	-0.389	0.000	0.000	0.000	0.000
441	B	92	LEU	0	-0.011	-0.001	16.565	0.980	0.980	0.000	0.000	0.000	0.000
442	B	93	ARG	1	0.769	0.844	13.873	-38.062	-38.062	0.000	0.000	0.000	0.000
443	B	94	PHE	0	-0.007	0.002	14.399	2.302	2.302	0.000	0.000	0.000	0.000
444	B	95	GLY	0	0.047	0.010	14.282	-2.127	-2.127	0.000	0.000	0.000	0.000
445	B	96	GLY	0	0.104	0.044	10.620	2.413	2.413	0.000	0.000	0.000	0.000
446	B	97	THR	0	-0.025	-0.018	7.741	-4.839	-4.839	0.000	0.000	0.000	0.000
447	B	98	LYS	1	0.891	0.922	6.676	-65.006	-65.006	0.000	0.000	0.000	0.000
448	B	99	THR	0	0.043	0.043	10.705	-1.880	-1.880	0.000	0.000	0.000	0.000
449	B	100	ASP	-1	-0.777	-0.877	13.864	32.453	32.453	0.000	0.000	0.000	0.000
450	B	101	PHE	0	-0.027	-0.012	11.634	-0.689	-0.689	0.000	0.000	0.000	0.000
451	B	102	LEU	0	-0.008	0.019	13.633	-0.264	-0.264	0.000	0.000	0.000	0.000
452	B	103	ILE	0	-0.010	-0.006	16.102	-1.286	-1.286	0.000	0.000	0.000	0.000
453	B	104	PHE	0	0.004	0.011	19.848	0.315	0.315	0.000	0.000	0.000	0.000
454	B	105	ASP	-1	-0.776	-0.884	22.388	22.403	22.403	0.000	0.000	0.000	0.000
455	B	106	PRO	0	0.022	0.031	24.491	0.130	0.130	0.000	0.000	0.000	0.000
456	B	107	LYS	1	0.935	0.969	27.311	-20.479	-20.479	0.000	0.000	0.000	0.000
457	B	108	LYS	1	0.841	0.923	19.074	-30.020	-30.020	0.000	0.000	0.000	0.000
458	B	109	GLU	-2	-1.578	-1.704	23.625	46.510	46.510	0.000	0.000	0.000	0.000
459	A	701	HOH	0	-0.034	-0.025	37.424	0.045	0.045	0.000	0.000	0.000	0.000
460	A	702	HOH	0	-0.015	-0.026	10.680	-1.361	-1.361	0.000	0.000	0.000	0.000
461	A	703	HOH	0	-0.032	-0.055	6.853	-0.334	-0.334	0.000	0.000	0.000	0.000
462	A	704	HOH	0	-0.037	-0.026	33.491	0.068	0.068	0.000	0.000	0.000	0.000
463	A	705	HOH	0	-0.020	-0.021	26.988	-0.307	-0.307	0.000	0.000	0.000	0.000
464	A	706	HOH	0	0.014	0.004	5.759	-4.451	-4.451	0.000	0.000	0.000	0.000
465	A	707	HOH	0	-0.009	-0.020	24.994	0.266	0.266	0.000	0.000	0.000	0.000
466	A	708	HOH	0	-0.059	-0.058	19.891	-0.693	-0.693	0.000	0.000	0.000	0.000
467	A	709	HOH	0	0.006	-0.002	28.824	0.160	0.160	0.000	0.000	0.000	0.000
468	A	710	HOH	0	-0.034	-0.030	22.183	0.554	0.554	0.000	0.000	0.000	0.000
469	A	711	HOH	0	-0.029	-0.025	33.743	0.006	0.006	0.000	0.000	0.000	0.000
470	A	712	HOH	0	0.031	0.014	19.785	0.257	0.257	0.000	0.000	0.000	0.000
471	A	713	HOH	0	0.002	0.007	42.058	0.107	0.107	0.000	0.000	0.000	0.000
472	A	714	HOH	0	-0.028	-0.029	37.115	-0.133	-0.133	0.000	0.000	0.000	0.000
473	A	715	HOH	0	-0.018	-0.021	16.313	0.860	0.860	0.000	0.000	0.000	0.000
474	A	716	HOH	0	-0.066	-0.071	19.105	-0.348	-0.348	0.000	0.000	0.000	0.000
475	A	717	HOH	0	-0.051	-0.054	41.907	-0.033	-0.033	0.000	0.000	0.000	0.000
476	A	718	HOH	0	-0.077	-0.059	33.051	-0.127	-0.127	0.000	0.000	0.000	0.000
477	A	719	HOH	0	-0.016	-0.013	33.064	0.237	0.237	0.000	0.000	0.000	0.000
478	A	720	HOH	0	-0.031	-0.025	24.788	0.288	0.288	0.000	0.000	0.000	0.000
479	A	721	HOH	0	-0.004	-0.017	19.659	0.127	0.127	0.000	0.000	0.000	0.000
480	A	722	HOH	0	-0.009	-0.028	36.481	-0.082	-0.082	0.000	0.000	0.000	0.000
481	A	723	HOH	0	-0.036	-0.030	30.504	-0.152	-0.152	0.000	0.000	0.000	0.000
482	A	724	HOH	0	-0.021	-0.013	34.046	0.092	0.092	0.000	0.000	0.000	0.000
483	A	725	HOH	0	-0.015	-0.013	25.197	0.011	0.011	0.000	0.000	0.000	0.000
484	A	726	HOH	0	0.002	0.007	32.245	0.174	0.174	0.000	0.000	0.000	0.000
485	A	727	HOH	0	-0.022	-0.024	28.864	-0.256	-0.256	0.000	0.000	0.000	0.000
486	A	728	HOH	0	-0.047	-0.044	41.206	-0.076	-0.076	0.000	0.000	0.000	0.000
487	A	729	HOH	0	0.006	-0.022	8.015	-1.030	-1.030	0.000	0.000	0.000	0.000
488	A	730	HOH	0	-0.033	-0.040	19.852	-0.486	-0.486	0.000	0.000	0.000	0.000
489	A	731	HOH	0	0.009	-0.005	28.720	-0.270	-0.270	0.000	0.000	0.000	0.000
490	A	732	HOH	0	-0.027	-0.026	37.922	-0.029	-0.029	0.000	0.000	0.000	0.000
491	A	733	HOH	0	-0.026	-0.034	26.553	0.105	0.105	0.000	0.000	0.000	0.000
492	A	734	HOH	0	-0.049	-0.035	9.208	-0.410	-0.410	0.000	0.000	0.000	0.000
493	A	735	HOH	0	-0.025	-0.026	23.860	-0.073	-0.073	0.000	0.000	0.000	0.000
494	A	736	HOH	0	-0.012	-0.020	29.312	-0.057	-0.057	0.000	0.000	0.000	0.000
495	A	737	HOH	0	-0.023	-0.016	37.146	-0.119	-0.119	0.000	0.000	0.000	0.000
496	A	738	HOH	0	-0.009	-0.019	9.575	1.138	1.138	0.000	0.000	0.000	0.000
497	A	739	HOH	0	-0.055	-0.042	23.585	-0.148	-0.148	0.000	0.000	0.000	0.000
498	A	740	HOH	0	-0.058	-0.051	32.450	-0.257	-0.257	0.000	0.000	0.000	0.000
499	A	741	HOH	0	-0.037	-0.034	46.431	-0.031	-0.031	0.000	0.000	0.000	0.000
500	A	742	HOH	0	-0.017	-0.019	33.083	-0.158	-0.158	0.000	0.000	0.000	0.000
501	A	743	HOH	0	-0.024	-0.031	17.860	-0.443	-0.443	0.000	0.000	0.000	0.000
502	A	744	HOH	0	0.014	-0.006	29.932	0.056	0.056	0.000	0.000	0.000	0.000
503	A	745	HOH	0	-0.032	-0.042	17.833	0.226	0.226	0.000	0.000	0.000	0.000
504	A	746	HOH	0	-0.030	-0.025	33.116	-0.088	-0.088	0.000	0.000	0.000	0.000
505	A	747	HOH	0	-0.014	-0.030	33.872	0.158	0.158	0.000	0.000	0.000	0.000
506	A	748	HOH	0	-0.017	-0.014	28.767	-0.360	-0.360	0.000	0.000	0.000	0.000
507	A	749	HOH	0	0.008	-0.012	45.440	-0.097	-0.097	0.000	0.000	0.000	0.000
508	A	750	HOH	0	-0.016	-0.024	14.391	1.018	1.018	0.000	0.000	0.000	0.000
509	A	751	HOH	0	-0.017	-0.020	31.569	-0.028	-0.028	0.000	0.000	0.000	0.000
510	A	752	HOH	0	-0.060	-0.061	12.175	0.075	0.075	0.000	0.000	0.000	0.000
511	A	753	HOH	0	-0.016	-0.021	38.451	-0.137	-0.137	0.000	0.000	0.000	0.000
512	A	754	HOH	0	-0.002	0.002	34.069	-0.016	-0.016	0.000	0.000	0.000	0.000
513	A	755	HOH	0	-0.023	-0.027	48.346	0.067	0.067	0.000	0.000	0.000	0.000
514	A	756	HOH	0	0.039	0.021	11.426	-0.198	-0.198	0.000	0.000	0.000	0.000
515	A	757	HOH	0	0.001	-0.003	25.683	-0.412	-0.412	0.000	0.000	0.000	0.000
516	A	758	HOH	0	-0.017	-0.017	27.488	-0.134	-0.134	0.000	0.000	0.000	0.000
517	A	759	HOH	0	0.009	0.003	44.517	0.026	0.026	0.000	0.000	0.000	0.000
518	A	760	HOH	0	-0.025	-0.019	22.895	-0.530	-0.530	0.000	0.000	0.000	0.000
519	A	761	HOH	0	-0.005	-0.009	42.251	0.011	0.011	0.000	0.000	0.000	0.000
520	A	762	HOH	0	0.007	0.002	17.840	-0.776	-0.776	0.000	0.000	0.000	0.000
521	A	763	HOH	0	-0.049	-0.049	9.422	-1.815	-1.815	0.000	0.000	0.000	0.000
522	A	764	HOH	0	-0.004	-0.016	19.166	-0.553	-0.553	0.000	0.000	0.000	0.000
523	A	765	HOH	0	-0.032	-0.037	8.155	-1.337	-1.337	0.000	0.000	0.000	0.000
524	A	766	HOH	0	-0.001	-0.011	29.317	-0.302	-0.302	0.000	0.000	0.000	0.000
525	A	767	HOH	0	-0.013	-0.016	31.623	-0.053	-0.053	0.000	0.000	0.000	0.000
526	A	768	HOH	0	0.009	0.000	25.894	0.392	0.392	0.000	0.000	0.000	0.000
527	A	769	HOH	0	-0.017	-0.029	12.052	-0.894	-0.894	0.000	0.000	0.000	0.000
528	A	770	HOH	0	0.009	-0.010	10.163	-1.405	-1.405	0.000	0.000	0.000	0.000
529	A	771	HOH	0	-0.018	-0.025	18.420	-0.705	-0.705	0.000	0.000	0.000	0.000
530	A	772	HOH	0	-0.044	-0.038	32.987	-0.161	-0.161	0.000	0.000	0.000	0.000
531	A	773	HOH	0	0.002	-0.012	22.243	-0.518	-0.518	0.000	0.000	0.000	0.000
532	A	774	HOH	0	0.031	0.023	32.494	0.213	0.213	0.000	0.000	0.000	0.000
533	A	775	HOH	0	-0.019	-0.017	28.937	-0.274	-0.274	0.000	0.000	0.000	0.000
534	A	776	HOH	0	-0.024	-0.014	25.910	-0.242	-0.242	0.000	0.000	0.000	0.000
535	A	777	HOH	0	-0.017	-0.021	25.360	-0.238	-0.238	0.000	0.000	0.000	0.000
536	A	778	HOH	0	-0.017	-0.024	28.190	0.138	0.138	0.000	0.000	0.000	0.000
537	A	779	HOH	0	-0.051	-0.043	29.765	-0.206	-0.206	0.000	0.000	0.000	0.000
538	A	780	HOH	0	-0.019	-0.013	29.331	-0.191	-0.191	0.000	0.000	0.000	0.000
539	A	781	HOH	0	-0.028	-0.019	33.294	-0.185	-0.185	0.000	0.000	0.000	0.000
540	A	782	HOH	0	-0.015	-0.001	11.552	1.159	1.159	0.000	0.000	0.000	0.000
541	A	783	HOH	0	0.001	-0.008	29.283	0.036	0.036	0.000	0.000	0.000	0.000
542	A	784	HOH	0	-0.041	-0.035	38.487	-0.028	-0.028	0.000	0.000	0.000	0.000
543	A	785	HOH	0	-0.056	-0.048	31.427	-0.227	-0.227	0.000	0.000	0.000	0.000
544	A	786	HOH	0	-0.037	-0.049	17.071	0.571	0.571	0.000	0.000	0.000	0.000
545	A	787	HOH	0	-0.019	-0.020	46.258	-0.124	-0.124	0.000	0.000	0.000	0.000
546	A	788	HOH	0	-0.044	-0.053	43.759	-0.142	-0.142	0.000	0.000	0.000	0.000
547	A	789	HOH	0	-0.014	-0.022	29.985	-0.046	-0.046	0.000	0.000	0.000	0.000
548	A	790	HOH	0	-0.037	-0.046	24.459	-0.259	-0.259	0.000	0.000	0.000	0.000
549	A	791	HOH	0	-0.004	-0.002	26.682	0.125	0.125	0.000	0.000	0.000	0.000
550	A	792	HOH	0	-0.028	-0.036	15.399	0.395	0.395	0.000	0.000	0.000	0.000
551	A	793	HOH	0	0.032	0.024	37.141	0.026	0.026	0.000	0.000	0.000	0.000
552	A	794	HOH	0	0.039	0.026	35.874	-0.019	-0.019	0.000	0.000	0.000	0.000
553	A	795	HOH	0	0.030	0.018	19.588	-0.420	-0.420	0.000	0.000	0.000	0.000
554	A	796	HOH	0	-0.028	-0.023	29.500	-0.095	-0.095	0.000	0.000	0.000	0.000
555	A	797	HOH	0	0.001	-0.005	30.794	0.041	0.041	0.000	0.000	0.000	0.000
556	A	798	HOH	0	-0.001	-0.007	17.328	-0.631	-0.631	0.000	0.000	0.000	0.000
557	A	799	HOH	0	0.033	0.030	42.537	0.024	0.024	0.000	0.000	0.000	0.000
558	A	800	HOH	0	-0.017	-0.027	33.439	-0.206	-0.206	0.000	0.000	0.000	0.000
559	A	801	HOH	0	0.008	-0.002	39.215	0.175	0.175	0.000	0.000	0.000	0.000
560	A	802	HOH	0	-0.010	-0.019	30.433	0.068	0.068	0.000	0.000	0.000	0.000
561	A	803	HOH	0	0.031	0.020	26.428	0.246	0.246	0.000	0.000	0.000	0.000
562	A	804	HOH	0	0.001	-0.010	38.308	0.132	0.132	0.000	0.000	0.000	0.000
563	A	805	HOH	0	-0.053	-0.055	20.070	0.134	0.134	0.000	0.000	0.000	0.000
564	A	806	HOH	0	0.016	-0.007	32.197	-0.158	-0.158	0.000	0.000	0.000	0.000
565	A	807	HOH	0	-0.044	-0.046	33.045	0.193	0.193	0.000	0.000	0.000	0.000
566	A	808	HOH	0	0.024	0.013	7.937	-0.550	-0.550	0.000	0.000	0.000	0.000
567	A	809	HOH	0	-0.025	-0.045	25.853	0.046	0.046	0.000	0.000	0.000	0.000
568	A	810	HOH	0	-0.025	-0.021	30.296	0.052	0.052	0.000	0.000	0.000	0.000
569	A	811	HOH	0	-0.009	-0.024	11.471	-1.611	-1.611	0.000	0.000	0.000	0.000
570	A	812	HOH	0	-0.036	-0.051	8.309	-1.675	-1.675	0.000	0.000	0.000	0.000
571	A	813	HOH	0	-0.019	-0.023	34.162	-0.244	-0.244	0.000	0.000	0.000	0.000
572	A	814	HOH	0	-0.015	-0.016	20.710	-0.159	-0.159	0.000	0.000	0.000	0.000
573	A	815	HOH	0	-0.005	0.003	25.248	-0.195	-0.195	0.000	0.000	0.000	0.000
574	A	816	HOH	0	-0.024	-0.026	21.322	-0.228	-0.228	0.000	0.000	0.000	0.000
575	A	817	HOH	0	0.014	0.001	37.083	0.139	0.139	0.000	0.000	0.000	0.000
576	A	818	HOH	0	-0.018	-0.034	20.117	-0.578	-0.578	0.000	0.000	0.000	0.000
577	A	819	HOH	0	0.015	-0.007	28.112	0.063	0.063	0.000	0.000	0.000	0.000
578	A	820	HOH	0	0.004	-0.004	42.827	0.071	0.071	0.000	0.000	0.000	0.000
579	A	821	HOH	0	0.003	-0.015	43.111	-0.002	-0.002	0.000	0.000	0.000	0.000
580	A	822	HOH	0	0.008	-0.001	20.252	0.024	0.024	0.000	0.000	0.000	0.000
581	A	823	HOH	0	0.000	-0.004	13.587	-0.825	-0.825	0.000	0.000	0.000	0.000
582	A	824	HOH	0	-0.033	-0.030	26.748	-0.013	-0.013	0.000	0.000	0.000	0.000
583	A	825	HOH	0	-0.006	-0.009	28.544	-0.340	-0.340	0.000	0.000	0.000	0.000
584	A	826	HOH	0	-0.004	-0.009	46.399	0.045	0.045	0.000	0.000	0.000	0.000
585	A	827	HOH	0	0.015	0.008	30.785	-0.274	-0.274	0.000	0.000	0.000	0.000
586	A	828	HOH	0	-0.016	-0.033	19.673	-0.638	-0.638	0.000	0.000	0.000	0.000
587	A	829	HOH	0	0.004	0.004	36.287	0.097	0.097	0.000	0.000	0.000	0.000
588	A	830	HOH	0	-0.024	-0.012	14.362	0.534	0.534	0.000	0.000	0.000	0.000
589	A	831	HOH	0	-0.009	-0.009	27.731	-0.132	-0.132	0.000	0.000	0.000	0.000
590	A	832	HOH	0	0.019	0.013	21.336	0.063	0.063	0.000	0.000	0.000	0.000
591	A	833	HOH	0	0.016	0.006	38.123	0.226	0.226	0.000	0.000	0.000	0.000
592	A	834	HOH	0	-0.033	-0.031	21.687	-0.327	-0.327	0.000	0.000	0.000	0.000
593	A	835	HOH	0	0.038	0.018	14.814	-0.935	-0.935	0.000	0.000	0.000	0.000
594	A	836	HOH	0	0.011	-0.006	32.446	0.254	0.254	0.000	0.000	0.000	0.000
595	A	837	HOH	0	0.002	0.006	32.496	0.211	0.211	0.000	0.000	0.000	0.000
596	A	838	HOH	0	0.014	0.009	10.941	1.586	1.586	0.000	0.000	0.000	0.000
597	A	839	HOH	0	0.028	0.017	25.707	0.270	0.270	0.000	0.000	0.000	0.000
598	A	840	HOH	0	0.001	-0.018	32.609	-0.048	-0.048	0.000	0.000	0.000	0.000
599	A	841	HOH	0	-0.051	-0.047	26.489	-0.222	-0.222	0.000	0.000	0.000	0.000
600	A	842	HOH	0	-0.024	-0.009	31.146	-0.216	-0.216	0.000	0.000	0.000	0.000
601	A	843	HOH	0	-0.037	-0.037	44.801	0.062	0.062	0.000	0.000	0.000	0.000
602	A	844	HOH	0	0.038	0.017	34.849	-0.058	-0.058	0.000	0.000	0.000	0.000
603	A	845	HOH	0	-0.014	-0.011	12.137	0.766	0.766	0.000	0.000	0.000	0.000
604	A	846	HOH	0	0.029	0.021	27.832	0.103	0.103	0.000	0.000	0.000	0.000
605	A	847	HOH	0	-0.010	-0.014	16.037	0.820	0.820	0.000	0.000	0.000	0.000
606	A	848	HOH	0	0.004	-0.007	32.708	0.105	0.105	0.000	0.000	0.000	0.000
607	A	849	HOH	0	0.013	0.003	21.883	-0.338	-0.338	0.000	0.000	0.000	0.000
608	A	850	HOH	0	0.005	-0.008	34.488	0.098	0.098	0.000	0.000	0.000	0.000
609	A	851	HOH	0	-0.007	-0.013	42.611	0.004	0.004	0.000	0.000	0.000	0.000
610	A	852	HOH	0	-0.013	-0.013	40.002	0.168	0.168	0.000	0.000	0.000	0.000
611	A	853	HOH	0	-0.030	-0.020	18.069	0.332	0.332	0.000	0.000	0.000	0.000
612	A	854	HOH	0	-0.022	-0.021	25.966	0.240	0.240	0.000	0.000	0.000	0.000
613	A	855	HOH	0	-0.015	-0.032	15.394	0.127	0.127	0.000	0.000	0.000	0.000
614	A	856	HOH	0	0.014	0.013	27.071	0.302	0.302	0.000	0.000	0.000	0.000
615	A	857	HOH	0	-0.044	-0.040	11.371	-0.384	-0.384	0.000	0.000	0.000	0.000
616	A	858	HOH	0	-0.003	-0.004	8.919	-0.879	-0.879	0.000	0.000	0.000	0.000
617	A	859	HOH	0	-0.047	-0.037	30.789	-0.070	-0.070	0.000	0.000	0.000	0.000
618	A	860	HOH	0	-0.020	-0.023	21.065	0.323	0.323	0.000	0.000	0.000	0.000
619	A	861	HOH	0	-0.021	-0.021	28.374	0.290	0.290	0.000	0.000	0.000	0.000
620	A	862	HOH	0	-0.004	0.003	30.198	0.251	0.251	0.000	0.000	0.000	0.000
621	A	863	HOH	0	-0.012	-0.003	13.371	-0.841	-0.841	0.000	0.000	0.000	0.000
622	A	864	HOH	0	0.007	-0.005	35.327	0.068	0.068	0.000	0.000	0.000	0.000
623	A	865	HOH	0	0.001	-0.015	34.010	0.004	0.004	0.000	0.000	0.000	0.000
624	A	866	HOH	0	0.017	0.005	17.162	0.409	0.409	0.000	0.000	0.000	0.000
625	A	867	HOH	0	0.014	-0.002	31.248	0.142	0.142	0.000	0.000	0.000	0.000
626	A	868	HOH	0	-0.008	-0.005	27.149	0.338	0.338	0.000	0.000	0.000	0.000
627	A	869	HOH	0	0.000	0.000	30.839	0.173	0.173	0.000	0.000	0.000	0.000
628	A	870	HOH	0	0.021	0.010	21.365	0.205	0.205	0.000	0.000	0.000	0.000
629	A	871	HOH	0	-0.038	-0.029	31.503	-0.303	-0.303	0.000	0.000	0.000	0.000
630	A	872	HOH	0	0.033	0.018	24.321	0.067	0.067	0.000	0.000	0.000	0.000
632	A	874	HOH	0	0.049	0.031	24.176	0.498	0.498	0.000	0.000	0.000	0.000
633	A	875	HOH	0	0.010	0.003	31.758	0.075	0.075	0.000	0.000	0.000	0.000
634	A	876	HOH	0	0.004	-0.001	36.452	0.131	0.131	0.000	0.000	0.000	0.000
635	A	877	HOH	0	-0.044	-0.038	25.372	-0.451	-0.451	0.000	0.000	0.000	0.000
636	A	878	HOH	0	-0.058	-0.045	28.338	-0.328	-0.328	0.000	0.000	0.000	0.000
637	A	879	HOH	0	0.013	0.003	35.580	0.048	0.048	0.000	0.000	0.000	0.000
638	A	880	HOH	0	-0.021	-0.015	28.200	-0.088	-0.088	0.000	0.000	0.000	0.000
639	A	881	HOH	0	-0.008	0.001	14.307	-0.279	-0.279	0.000	0.000	0.000	0.000
640	A	882	HOH	0	0.017	0.015	26.251	0.307	0.307	0.000	0.000	0.000	0.000
641	A	883	HOH	0	0.035	0.025	38.864	0.077	0.077	0.000	0.000	0.000	0.000
642	A	884	HOH	0	-0.023	-0.013	6.809	-2.604	-2.604	0.000	0.000	0.000	0.000
643	A	885	HOH	0	0.007	0.005	27.856	0.373	0.373	0.000	0.000	0.000	0.000
644	A	886	HOH	0	-0.009	-0.020	36.713	-0.141	-0.141	0.000	0.000	0.000	0.000
645	A	887	HOH	0	0.014	0.006	54.632	0.077	0.077	0.000	0.000	0.000	0.000
646	A	888	HOH	0	-0.037	-0.033	8.384	1.474	1.474	0.000	0.000	0.000	0.000
648	A	890	HOH	0	0.030	0.022	20.542	-0.191	-0.191	0.000	0.000	0.000	0.000
649	A	891	HOH	0	0.037	0.027	44.996	0.063	0.063	0.000	0.000	0.000	0.000
650	A	892	HOH	0	0.003	0.002	35.099	-0.076	-0.076	0.000	0.000	0.000	0.000
651	A	893	HOH	0	0.035	0.029	37.372	0.137	0.137	0.000	0.000	0.000	0.000
652	A	894	HOH	0	0.028	0.025	37.161	0.010	0.010	0.000	0.000	0.000	0.000
653	B	201	HOH	0	0.061	0.048	28.990	0.337	0.337	0.000	0.000	0.000	0.000
654	B	202	HOH	0	-0.050	-0.052	7.594	-0.515	-0.515	0.000	0.000	0.000	0.000
655	B	203	HOH	0	-0.010	-0.018	11.642	-1.524	-1.524	0.000	0.000	0.000	0.000
656	B	204	HOH	0	0.009	-0.004	30.545	0.099	0.099	0.000	0.000	0.000	0.000
657	B	205	HOH	0	-0.010	-0.014	28.758	0.115	0.115	0.000	0.000	0.000	0.000
658	B	206	HOH	0	-0.018	-0.026	32.645	-0.096	-0.096	0.000	0.000	0.000	0.000
659	B	207	HOH	0	-0.007	-0.007	37.042	0.050	0.050	0.000	0.000	0.000	0.000
660	B	208	HOH	0	-0.059	-0.039	26.750	-0.196	-0.196	0.000	0.000	0.000	0.000
661	B	209	HOH	0	-0.050	-0.033	20.310	-0.200	-0.200	0.000	0.000	0.000	0.000
662	B	210	HOH	0	-0.057	-0.043	27.976	0.122	0.122	0.000	0.000	0.000	0.000
663	B	211	HOH	0	-0.005	-0.017	21.092	-0.181	-0.181	0.000	0.000	0.000	0.000
664	B	212	HOH	0	-0.037	-0.037	12.541	0.481	0.481	0.000	0.000	0.000	0.000
665	B	213	HOH	0	-0.025	-0.013	17.029	-0.543	-0.543	0.000	0.000	0.000	0.000
666	B	214	HOH	0	0.006	0.002	49.381	0.043	0.043	0.000	0.000	0.000	0.000
667	B	215	HOH	0	-0.039	-0.034	25.385	-0.216	-0.216	0.000	0.000	0.000	0.000
668	B	216	HOH	0	-0.068	-0.059	45.800	-0.118	-0.118	0.000	0.000	0.000	0.000
669	B	217	HOH	0	-0.006	-0.005	32.895	-0.010	-0.010	0.000	0.000	0.000	0.000
670	B	218	HOH	0	-0.004	-0.008	28.528	0.272	0.272	0.000	0.000	0.000	0.000
671	B	219	HOH	0	-0.009	-0.009	33.513	-0.145	-0.145	0.000	0.000	0.000	0.000
672	B	220	HOH	0	-0.022	-0.049	25.855	-0.129	-0.129	0.000	0.000	0.000	0.000
673	B	221	HOH	0	-0.014	-0.017	44.832	-0.102	-0.102	0.000	0.000	0.000	0.000
674	B	222	HOH	0	-0.059	-0.046	24.729	-0.259	-0.259	0.000	0.000	0.000	0.000
675	B	223	HOH	0	-0.044	-0.039	43.210	-0.154	-0.154	0.000	0.000	0.000	0.000
676	B	224	HOH	0	0.013	0.001	44.825	0.147	0.147	0.000	0.000	0.000	0.000
677	B	225	HOH	0	0.027	0.015	43.963	-0.002	-0.002	0.000	0.000	0.000	0.000
678	B	226	HOH	0	0.045	0.019	42.748	0.169	0.169	0.000	0.000	0.000	0.000
679	B	227	HOH	0	0.004	0.001	45.552	0.004	0.004	0.000	0.000	0.000	0.000
680	B	228	HOH	0	0.004	0.003	27.032	0.151	0.151	0.000	0.000	0.000	0.000
681	B	229	HOH	0	0.029	0.019	26.161	0.186	0.186	0.000	0.000	0.000	0.000
682	B	230	HOH	0	0.033	0.022	30.698	0.146	0.146	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #683(A:609:UAP)