FMO DATABASE

FMODB ID: N3GQQ

Calculation Name: 7C22-AB-Xray141

Preferred Name:

Target Type:

Ligand Name: acetate ion

ligand 3-letter code: ACT

PDB ID: 7C22

Chain ID: AB

ChEMBL ID:

UniProt ID: P0DTC9

Base Structure: X-ray

Registration Date: 2020-06-22

Reference: Y.Handa, K. Kato, Y. Kawashima, K. Fukuzawa et.al., FMO calculation for SARS Cov-2 related proteins. To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	All crystal waters in PDB.
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	409
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3458275.415235
FMO2-HF: Nuclear repulsion	3356975.822518
FMO2-HF: Total energy	-101299.592718
FMO2-MP2: Total energy	-101594.334121

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:256:LYS )

Summations of interaction energy for fragment #1(A:256:LYS )

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.
147.972	157.335	12.286	-10.165	-11.484	-0.126

Interaction energy analysis for fragmet #1(A:256:LYS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.764 / q_NPA : 1.875

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	258	PRO	0	0.101	0.059	3.347	-15.941	-14.087	0.018	-0.930	-0.941	-0.002
4	A	259	ARG	1	0.795	0.853	5.911	48.565	48.565	0.000	0.000	0.000	0.000
5	A	260	GLN	0	0.115	0.054	6.680	-5.325	-5.325	0.000	0.000	0.000	0.000
6	A	261	LYS	1	0.796	0.886	6.911	51.056	51.056	0.000	0.000	0.000	0.000
7	A	262	ARG	1	0.788	0.925	2.502	92.708	94.782	0.366	-0.679	-1.762	-0.006
8	A	263	THR	0	0.003	0.000	3.698	13.854	14.117	-0.001	-0.075	-0.188	0.000
9	A	264	ALA	0	0.074	0.056	4.461	-13.665	-13.570	-0.001	-0.020	-0.073	0.000
10	A	265	THR	0	-0.020	0.001	6.346	2.241	2.241	0.000	0.000	0.000	0.000
11	A	266	LYS	1	0.971	0.977	7.930	37.154	37.154	0.000	0.000	0.000	0.000
12	A	267	ALA	0	-0.018	0.003	6.846	1.024	1.024	0.000	0.000	0.000	0.000
13	A	268	TYR	0	-0.037	-0.025	2.572	-29.122	-23.872	3.003	-3.366	-4.886	-0.052
14	A	269	ASN	0	0.016	0.022	5.522	-5.244	-5.244	0.000	0.000	0.000	0.000
15	A	270	VAL	0	0.050	0.012	7.637	-6.009	-6.009	0.000	0.000	0.000	0.000
16	A	271	THR	0	0.044	0.031	9.943	-0.342	-0.342	0.000	0.000	0.000	0.000
17	A	272	GLN	0	0.011	0.030	6.351	-1.507	-1.507	0.000	0.000	0.000	0.000
18	A	273	ALA	0	-0.060	-0.005	5.424	-7.076	-7.076	0.000	0.000	0.000	0.000
19	A	274	PHE	0	-0.037	-0.023	6.414	-4.196	-4.196	0.000	0.000	0.000	0.000
20	A	275	GLY	0	0.058	0.066	9.782	4.312	4.312	0.000	0.000	0.000	0.000
21	A	276	ARG	1	0.881	0.932	12.072	33.102	33.102	0.000	0.000	0.000	0.000
22	A	277	ARG	1	0.810	0.907	13.380	40.699	40.699	0.000	0.000	0.000	0.000
23	A	278	GLY	0	0.045	0.033	17.689	0.755	0.755	0.000	0.000	0.000	0.000
24	A	279	PRO	0	-0.009	0.007	20.851	-0.409	-0.409	0.000	0.000	0.000	0.000
25	A	280	GLU	-1	-0.859	-0.884	19.994	-25.409	-25.409	0.000	0.000	0.000	0.000
26	A	281	GLN	0	0.065	0.030	20.560	-0.963	-0.963	0.000	0.000	0.000	0.000
27	A	282	THR	0	0.001	-0.010	16.330	-0.887	-0.887	0.000	0.000	0.000	0.000
28	A	283	GLN	0	-0.063	-0.020	15.658	-1.832	-1.832	0.000	0.000	0.000	0.000
29	A	284	GLY	0	0.018	0.028	15.637	1.591	1.591	0.000	0.000	0.000	0.000
30	A	285	ASN	0	-0.001	-0.020	16.731	-0.964	-0.964	0.000	0.000	0.000	0.000
31	A	286	PHE	0	-0.009	0.001	16.784	1.232	1.232	0.000	0.000	0.000	0.000
32	A	287	GLY	0	-0.001	-0.016	16.518	-2.791	-2.791	0.000	0.000	0.000	0.000
33	A	288	ASP	-1	-0.681	-0.817	17.937	-28.635	-28.635	0.000	0.000	0.000	0.000
34	A	289	GLN	0	0.036	0.008	17.684	-1.338	-1.338	0.000	0.000	0.000	0.000
35	A	290	GLU	-1	-0.801	-0.834	16.884	-29.295	-29.295	0.000	0.000	0.000	0.000
36	A	291	LEU	0	0.022	0.007	14.063	-1.909	-1.909	0.000	0.000	0.000	0.000
37	A	292	ILE	0	-0.023	-0.006	13.278	-3.468	-3.468	0.000	0.000	0.000	0.000
38	A	293	ARG	1	0.918	0.966	11.925	27.793	27.793	0.000	0.000	0.000	0.000
39	A	294	GLN	0	0.014	-0.017	11.984	-1.839	-1.839	0.000	0.000	0.000	0.000
40	A	295	GLY	0	0.025	0.016	9.758	-2.544	-2.544	0.000	0.000	0.000	0.000
41	A	296	THR	0	-0.097	-0.076	8.963	3.742	3.742	0.000	0.000	0.000	0.000
42	A	297	ASP	-1	-0.811	-0.906	10.665	-45.130	-45.130	0.000	0.000	0.000	0.000
43	A	298	TYR	0	-0.097	-0.046	13.203	3.148	3.148	0.000	0.000	0.000	0.000
44	A	299	LYS	1	0.940	0.968	15.795	25.033	25.033	0.000	0.000	0.000	0.000
45	A	300	HIS	0	-0.030	-0.011	19.048	1.070	1.070	0.000	0.000	0.000	0.000
46	A	301	TRP	0	0.030	0.013	12.719	-0.326	-0.326	0.000	0.000	0.000	0.000
47	A	302	PRO	0	0.031	0.016	16.721	-0.196	-0.196	0.000	0.000	0.000	0.000
48	A	303	GLN	0	0.051	0.031	18.664	-0.491	-0.491	0.000	0.000	0.000	0.000
49	A	304	ILE	0	0.034	0.030	17.072	0.685	0.685	0.000	0.000	0.000	0.000
50	A	305	ALA	0	0.019	0.008	15.607	0.061	0.061	0.000	0.000	0.000	0.000
51	A	306	GLN	0	-0.022	0.011	17.215	0.454	0.454	0.000	0.000	0.000	0.000
52	A	307	PHE	0	0.028	0.008	20.187	0.953	0.953	0.000	0.000	0.000	0.000
53	A	308	ALA	0	-0.011	0.021	16.049	0.097	0.097	0.000	0.000	0.000	0.000
54	A	309	PRO	0	0.021	0.029	17.524	0.787	0.787	0.000	0.000	0.000	0.000
55	A	310	SER	0	0.000	0.011	17.330	-2.392	-2.392	0.000	0.000	0.000	0.000
56	A	311	ALA	0	0.022	0.014	16.749	0.385	0.385	0.000	0.000	0.000	0.000
57	A	312	SER	0	-0.015	-0.021	18.308	1.004	1.004	0.000	0.000	0.000	0.000
58	A	313	ALA	0	0.059	0.031	21.713	0.878	0.878	0.000	0.000	0.000	0.000
59	A	314	PHE	0	-0.042	-0.015	17.570	0.558	0.558	0.000	0.000	0.000	0.000
60	A	315	PHE	0	0.082	0.038	17.868	0.328	0.328	0.000	0.000	0.000	0.000
61	A	316	GLY	0	0.007	0.036	22.454	1.116	1.116	0.000	0.000	0.000	0.000
62	A	317	MET	0	-0.040	-0.005	22.943	1.440	1.440	0.000	0.000	0.000	0.000
63	A	318	SER	0	0.043	0.047	21.891	0.695	0.695	0.000	0.000	0.000	0.000
64	A	319	ARG	1	0.830	0.937	24.475	21.212	21.212	0.000	0.000	0.000	0.000
65	A	320	ILE	0	-0.056	-0.039	21.157	-1.127	-1.127	0.000	0.000	0.000	0.000
66	A	321	GLY	0	0.082	0.047	22.738	1.329	1.329	0.000	0.000	0.000	0.000
67	A	322	MET	0	-0.058	-0.037	19.523	-1.549	-1.549	0.000	0.000	0.000	0.000
68	A	323	GLU	-1	-0.857	-0.895	20.963	-24.559	-24.559	0.000	0.000	0.000	0.000
69	A	324	VAL	0	-0.004	-0.012	20.200	-1.691	-1.691	0.000	0.000	0.000	0.000
70	A	325	THR	0	0.018	0.014	18.786	0.751	0.751	0.000	0.000	0.000	0.000
71	A	326	PRO	0	0.065	0.018	19.937	-0.716	-0.716	0.000	0.000	0.000	0.000
72	A	327	SER	0	-0.025	-0.007	15.129	-1.260	-1.260	0.000	0.000	0.000	0.000
73	A	328	GLY	0	0.018	-0.002	14.908	-2.752	-2.752	0.000	0.000	0.000	0.000
74	A	329	THR	0	0.004	-0.005	16.239	2.225	2.225	0.000	0.000	0.000	0.000
75	A	330	TRP	0	-0.057	-0.036	12.956	-4.039	-4.039	0.000	0.000	0.000	0.000
76	A	331	LEU	0	0.010	0.020	16.636	1.741	1.741	0.000	0.000	0.000	0.000
77	A	332	THR	0	-0.004	-0.010	17.622	-2.011	-2.011	0.000	0.000	0.000	0.000
78	A	333	TYR	0	-0.036	-0.035	15.712	-0.364	-0.364	0.000	0.000	0.000	0.000
79	A	334	THR	0	0.004	-0.012	21.453	-0.522	-0.522	0.000	0.000	0.000	0.000
80	A	335	GLY	0	0.061	0.026	23.856	0.203	0.203	0.000	0.000	0.000	0.000
81	A	336	ALA	0	-0.002	-0.008	25.279	-0.206	-0.206	0.000	0.000	0.000	0.000
82	A	337	ILE	0	-0.072	-0.037	22.221	0.171	0.171	0.000	0.000	0.000	0.000
83	A	338	LYS	1	0.795	0.912	26.429	18.333	18.333	0.000	0.000	0.000	0.000
84	A	339	LEU	0	0.023	0.006	26.691	-0.402	-0.402	0.000	0.000	0.000	0.000
85	A	340	ASP	-1	-0.892	-0.951	29.347	-17.777	-17.777	0.000	0.000	0.000	0.000
86	A	341	ASP	-1	-0.824	-0.892	31.585	-17.429	-17.429	0.000	0.000	0.000	0.000
87	A	342	LYS	1	0.956	0.981	34.434	16.010	16.010	0.000	0.000	0.000	0.000
88	A	343	ASP	-1	-0.705	-0.804	29.373	-20.041	-20.041	0.000	0.000	0.000	0.000
89	A	344	PRO	0	0.042	0.025	33.027	0.045	0.045	0.000	0.000	0.000	0.000
90	A	345	ASN	0	-0.037	-0.009	29.286	-0.266	-0.266	0.000	0.000	0.000	0.000
91	A	346	PHE	0	0.000	0.018	29.992	-0.644	-0.644	0.000	0.000	0.000	0.000
92	A	347	LYS	1	1.018	1.001	30.646	15.697	15.697	0.000	0.000	0.000	0.000
93	A	348	ASP	-1	-0.771	-0.848	28.671	-19.544	-19.544	0.000	0.000	0.000	0.000
94	A	349	GLN	0	-0.046	-0.019	26.014	-0.793	-0.793	0.000	0.000	0.000	0.000
95	A	350	VAL	0	0.030	0.022	26.504	-0.882	-0.882	0.000	0.000	0.000	0.000
96	A	351	ILE	0	0.012	0.015	28.144	-0.478	-0.478	0.000	0.000	0.000	0.000
97	A	352	LEU	0	-0.034	-0.011	21.633	-0.644	-0.644	0.000	0.000	0.000	0.000
98	A	353	LEU	0	-0.008	-0.013	22.285	-1.065	-1.065	0.000	0.000	0.000	0.000
99	A	354	ASN	0	0.043	0.027	24.356	-0.943	-0.943	0.000	0.000	0.000	0.000
100	A	355	LYS	1	0.898	0.981	23.009	24.875	24.875	0.000	0.000	0.000	0.000
101	A	356	HIS	0	0.041	0.027	19.459	-1.294	-1.294	0.000	0.000	0.000	0.000
102	A	357	ILE	0	-0.001	0.009	21.263	-1.417	-1.417	0.000	0.000	0.000	0.000
103	A	358	ASP	-1	-0.708	-0.827	22.389	-24.129	-24.129	0.000	0.000	0.000	0.000
104	A	359	ALA	0	0.039	0.033	21.476	0.745	0.745	0.000	0.000	0.000	0.000
105	A	360	TYR	0	-0.021	-0.013	20.428	0.636	0.636	0.000	0.000	0.000	0.000
106	A	361	LYS	1	0.859	0.945	22.190	22.993	22.993	0.000	0.000	0.000	0.000
107	A	362	THR	0	-0.053	-0.031	25.484	0.806	0.806	0.000	0.000	0.000	0.000
108	A	363	PHE	0	-0.112	-0.025	18.750	-0.435	-0.435	0.000	0.000	0.000	0.000
109	A	364	PRO	-1	-0.858	-0.912	23.926	-24.955	-24.955	0.000	0.000	0.000	0.000
110	B	252	ALA	1	0.878	0.932	32.849	17.983	17.983	0.000	0.000	0.000	0.000
111	B	253	GLU	-1	-0.769	-0.867	32.254	-17.665	-17.665	0.000	0.000	0.000	0.000
112	B	254	ALA	0	-0.006	-0.002	29.150	-0.267	-0.267	0.000	0.000	0.000	0.000
113	B	255	SER	0	0.015	0.021	29.401	-0.600	-0.600	0.000	0.000	0.000	0.000
114	B	256	LYS	1	0.938	0.976	31.679	17.136	17.136	0.000	0.000	0.000	0.000
115	B	257	LYS	1	0.918	0.977	24.174	23.498	23.498	0.000	0.000	0.000	0.000
116	B	258	PRO	0	0.097	0.047	25.782	0.376	0.376	0.000	0.000	0.000	0.000
117	B	259	ARG	1	0.881	0.925	26.178	20.346	20.346	0.000	0.000	0.000	0.000
118	B	260	GLN	0	0.070	0.014	22.080	0.400	0.400	0.000	0.000	0.000	0.000
119	B	261	LYS	1	0.785	0.877	18.256	28.931	28.931	0.000	0.000	0.000	0.000
120	B	262	ARG	1	0.826	0.939	22.892	20.289	20.289	0.000	0.000	0.000	0.000
121	B	263	THR	0	-0.018	-0.007	22.997	-1.646	-1.646	0.000	0.000	0.000	0.000
122	B	264	ALA	0	0.041	0.035	24.816	0.795	0.795	0.000	0.000	0.000	0.000
123	B	265	THR	0	-0.044	-0.017	26.551	-0.592	-0.592	0.000	0.000	0.000	0.000
124	B	266	LYS	1	0.939	0.957	29.187	19.610	19.610	0.000	0.000	0.000	0.000
125	B	267	ALA	0	-0.030	-0.001	32.362	0.549	0.549	0.000	0.000	0.000	0.000
126	B	268	TYR	0	-0.022	-0.027	29.547	0.314	0.314	0.000	0.000	0.000	0.000
127	B	269	ASN	0	0.067	0.064	30.559	-0.990	-0.990	0.000	0.000	0.000	0.000
128	B	270	VAL	0	0.052	0.012	27.849	-0.142	-0.142	0.000	0.000	0.000	0.000
129	B	271	THR	0	0.023	0.032	30.217	-0.033	-0.033	0.000	0.000	0.000	0.000
130	B	272	GLN	0	-0.026	-0.003	33.568	-0.169	-0.169	0.000	0.000	0.000	0.000
131	B	273	ALA	0	-0.048	-0.005	28.660	0.156	0.156	0.000	0.000	0.000	0.000
132	B	274	PHE	0	-0.029	-0.022	25.118	-0.331	-0.331	0.000	0.000	0.000	0.000
133	B	275	GLY	0	0.050	0.049	30.134	-0.096	-0.096	0.000	0.000	0.000	0.000
134	B	276	ARG	1	0.812	0.866	32.631	15.790	15.790	0.000	0.000	0.000	0.000
135	B	277	ARG	1	0.772	0.895	27.990	20.991	20.991	0.000	0.000	0.000	0.000
136	B	278	GLY	0	0.032	0.015	32.678	0.760	0.760	0.000	0.000	0.000	0.000
137	B	279	PRO	0	-0.013	0.015	32.887	-0.746	-0.746	0.000	0.000	0.000	0.000
138	B	280	GLU	-1	-0.751	-0.806	34.084	-16.997	-16.997	0.000	0.000	0.000	0.000
139	B	281	GLN	0	0.043	0.019	31.123	-0.980	-0.980	0.000	0.000	0.000	0.000
140	B	282	THR	0	-0.001	-0.006	29.526	-0.689	-0.689	0.000	0.000	0.000	0.000
141	B	283	GLN	0	0.003	0.039	30.457	-0.029	-0.029	0.000	0.000	0.000	0.000
142	B	284	GLY	0	0.031	0.018	28.140	-0.447	-0.447	0.000	0.000	0.000	0.000
143	B	285	ASN	0	-0.002	-0.003	27.387	0.197	0.197	0.000	0.000	0.000	0.000
144	B	286	PHE	0	-0.001	0.009	23.087	0.093	0.093	0.000	0.000	0.000	0.000
145	B	287	GLY	0	-0.026	-0.036	27.554	-0.046	-0.046	0.000	0.000	0.000	0.000
146	B	288	ASP	-1	-0.703	-0.810	29.002	-19.818	-19.818	0.000	0.000	0.000	0.000
147	B	289	GLN	0	0.011	-0.009	31.931	0.111	0.111	0.000	0.000	0.000	0.000
148	B	290	GLU	-1	-0.787	-0.825	31.682	-20.090	-20.090	0.000	0.000	0.000	0.000
149	B	291	LEU	0	0.024	0.005	25.416	-0.055	-0.055	0.000	0.000	0.000	0.000
150	B	292	ILE	0	-0.040	-0.005	29.445	-0.242	-0.242	0.000	0.000	0.000	0.000
151	B	293	ARG	1	0.994	1.007	31.443	17.783	17.783	0.000	0.000	0.000	0.000
152	B	294	GLN	0	-0.007	-0.010	30.083	-0.220	-0.220	0.000	0.000	0.000	0.000
153	B	295	GLY	0	0.035	0.022	27.324	-0.258	-0.258	0.000	0.000	0.000	0.000
154	B	296	THR	0	-0.055	-0.061	22.577	-0.342	-0.342	0.000	0.000	0.000	0.000
155	B	297	ASP	-1	-0.832	-0.907	24.796	-21.962	-21.962	0.000	0.000	0.000	0.000
156	B	298	TYR	0	-0.067	-0.029	25.083	-0.042	-0.042	0.000	0.000	0.000	0.000
157	B	299	LYS	1	0.956	0.966	25.489	19.007	19.007	0.000	0.000	0.000	0.000
158	B	300	HIS	0	0.009	0.020	23.556	-0.887	-0.887	0.000	0.000	0.000	0.000
159	B	301	TRP	0	-0.003	-0.001	20.285	-0.890	-0.890	0.000	0.000	0.000	0.000
160	B	302	PRO	0	0.023	0.010	18.397	-1.424	-1.424	0.000	0.000	0.000	0.000
161	B	303	GLN	0	0.071	0.050	17.534	-1.390	-1.390	0.000	0.000	0.000	0.000
162	B	304	ILE	0	0.037	0.033	18.307	-0.968	-0.968	0.000	0.000	0.000	0.000
163	B	305	ALA	0	0.056	0.025	16.920	-1.503	-1.503	0.000	0.000	0.000	0.000
164	B	306	GLN	0	-0.052	0.002	13.410	-4.856	-4.856	0.000	0.000	0.000	0.000
165	B	307	PHE	0	0.014	0.000	12.659	-4.834	-4.834	0.000	0.000	0.000	0.000
166	B	308	ALA	0	0.022	0.032	14.558	-0.025	-0.025	0.000	0.000	0.000	0.000
167	B	309	PRO	0	0.004	0.021	11.610	-3.636	-3.636	0.000	0.000	0.000	0.000
168	B	310	SER	0	-0.039	-0.014	8.214	4.637	4.637	0.000	0.000	0.000	0.000
169	B	311	ALA	0	0.077	0.026	11.119	0.709	0.709	0.000	0.000	0.000	0.000
170	B	312	SER	0	-0.020	-0.019	8.505	-1.269	-1.269	0.000	0.000	0.000	0.000
171	B	313	ALA	0	0.032	0.007	8.623	1.005	1.005	0.000	0.000	0.000	0.000
172	B	314	PHE	0	-0.031	-0.008	10.291	1.786	1.786	0.000	0.000	0.000	0.000
173	B	315	PHE	0	0.099	0.036	13.991	1.376	1.376	0.000	0.000	0.000	0.000
174	B	316	GLY	0	-0.026	0.023	11.504	1.446	1.446	0.000	0.000	0.000	0.000
175	B	317	MET	0	-0.060	0.011	10.962	-1.832	-1.832	0.000	0.000	0.000	0.000
176	B	318	SER	0	0.072	0.062	13.433	0.799	0.799	0.000	0.000	0.000	0.000
177	B	319	ARG	1	0.833	0.932	16.990	28.205	28.205	0.000	0.000	0.000	0.000
178	B	320	ILE	0	-0.028	-0.027	18.397	0.389	0.389	0.000	0.000	0.000	0.000
179	B	321	GLY	0	0.065	0.042	21.736	0.254	0.254	0.000	0.000	0.000	0.000
180	B	322	MET	0	-0.080	-0.035	25.528	-0.470	-0.470	0.000	0.000	0.000	0.000
181	B	323	GLU	-1	-0.808	-0.862	28.184	-19.737	-19.737	0.000	0.000	0.000	0.000
182	B	324	VAL	0	0.001	-0.003	31.612	-0.151	-0.151	0.000	0.000	0.000	0.000
183	B	325	THR	0	0.051	0.021	34.533	0.486	0.486	0.000	0.000	0.000	0.000
184	B	326	PRO	0	0.064	0.023	37.230	-0.060	-0.060	0.000	0.000	0.000	0.000
185	B	327	SER	0	-0.019	0.015	36.176	0.025	0.025	0.000	0.000	0.000	0.000
186	B	328	GLY	0	0.052	0.033	35.074	-0.064	-0.064	0.000	0.000	0.000	0.000
187	B	329	THR	0	0.007	-0.010	30.134	0.029	0.029	0.000	0.000	0.000	0.000
188	B	330	TRP	0	-0.039	-0.038	29.273	-0.556	-0.556	0.000	0.000	0.000	0.000
189	B	331	LEU	0	0.015	0.024	21.559	-0.109	-0.109	0.000	0.000	0.000	0.000
190	B	332	THR	0	0.019	0.007	25.405	-0.582	-0.582	0.000	0.000	0.000	0.000
191	B	333	TYR	0	-0.037	-0.046	20.148	-0.876	-0.876	0.000	0.000	0.000	0.000
192	B	334	THR	0	0.023	0.014	21.223	0.445	0.445	0.000	0.000	0.000	0.000
193	B	335	GLY	0	0.039	0.018	17.720	-1.370	-1.370	0.000	0.000	0.000	0.000
194	B	336	ALA	0	0.023	0.019	16.350	1.585	1.585	0.000	0.000	0.000	0.000
195	B	337	ILE	0	-0.083	-0.037	11.981	-3.430	-3.430	0.000	0.000	0.000	0.000
196	B	338	LYS	1	0.884	0.961	10.555	45.204	45.204	0.000	0.000	0.000	0.000
197	B	339	LEU	0	0.021	0.018	11.546	-3.987	-3.987	0.000	0.000	0.000	0.000
198	B	340	ASP	-1	-0.832	-0.900	9.983	-50.837	-50.837	0.000	0.000	0.000	0.000
199	B	341	ASP	-1	-0.709	-0.800	11.899	-33.970	-33.970	0.000	0.000	0.000	0.000
200	B	342	LYS	1	0.913	0.979	9.079	52.461	52.461	0.000	0.000	0.000	0.000
201	B	343	ASP	-1	-0.782	-0.846	12.254	-39.173	-39.173	0.000	0.000	0.000	0.000
202	B	344	PRO	0	0.105	0.055	13.784	1.789	1.789	0.000	0.000	0.000	0.000
203	B	345	ASN	0	-0.043	0.002	16.102	3.744	3.744	0.000	0.000	0.000	0.000
204	B	346	PHE	0	0.017	0.026	15.755	0.485	0.485	0.000	0.000	0.000	0.000
205	B	347	LYS	1	0.978	0.973	17.426	26.724	26.724	0.000	0.000	0.000	0.000
206	B	348	ASP	-1	-0.788	-0.838	20.717	-25.556	-25.556	0.000	0.000	0.000	0.000
207	B	349	GLN	0	-0.033	-0.004	14.526	-0.013	-0.013	0.000	0.000	0.000	0.000
208	B	350	VAL	0	0.044	0.027	19.353	0.372	0.372	0.000	0.000	0.000	0.000
209	B	351	ILE	0	-0.006	0.009	21.341	0.751	0.751	0.000	0.000	0.000	0.000
210	B	352	LEU	0	-0.016	0.001	21.062	0.882	0.882	0.000	0.000	0.000	0.000
211	B	353	LEU	0	-0.022	-0.019	18.308	0.628	0.628	0.000	0.000	0.000	0.000
212	B	354	ASN	0	0.094	0.045	23.005	0.477	0.477	0.000	0.000	0.000	0.000
213	B	355	LYS	1	0.858	0.950	26.003	23.017	23.017	0.000	0.000	0.000	0.000
214	B	356	HIS	0	0.025	0.016	25.160	1.255	1.255	0.000	0.000	0.000	0.000
215	B	357	ILE	0	0.009	0.020	23.171	0.377	0.377	0.000	0.000	0.000	0.000
216	B	358	ASP	-1	-0.698	-0.794	27.540	-20.049	-20.049	0.000	0.000	0.000	0.000
217	B	359	ALA	0	0.043	0.035	30.754	0.733	0.733	0.000	0.000	0.000	0.000
218	B	360	TYR	0	0.006	0.006	32.521	0.421	0.421	0.000	0.000	0.000	0.000
219	B	361	LYS	1	0.816	0.922	33.635	19.053	19.053	0.000	0.000	0.000	0.000
220	B	362	THR	0	-0.032	-0.003	35.808	0.498	0.498	0.000	0.000	0.000	0.000
221	B	363	PHE	0	-0.026	0.005	34.235	0.157	0.157	0.000	0.000	0.000	0.000
222	B	364	PRO	-1	-0.734	-0.828	39.734	-16.332	-16.332	0.000	0.000	0.000	0.000
223	A	601	HOH	0	0.013	0.005	7.946	1.853	1.853	0.000	0.000	0.000	0.000
224	A	602	HOH	0	-0.019	-0.025	9.259	2.164	2.164	0.000	0.000	0.000	0.000
225	A	603	HOH	0	-0.008	-0.017	22.066	0.371	0.371	0.000	0.000	0.000	0.000
226	A	604	HOH	0	-0.038	-0.034	28.101	0.331	0.331	0.000	0.000	0.000	0.000
227	A	605	HOH	0	0.050	0.038	16.265	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	606	HOH	0	-0.034	-0.046	17.932	0.123	0.123	0.000	0.000	0.000	0.000
229	A	607	HOH	0	-0.040	-0.027	17.112	0.581	0.581	0.000	0.000	0.000	0.000
230	A	608	HOH	0	0.009	-0.028	11.779	-1.544	-1.544	0.000	0.000	0.000	0.000
231	A	609	HOH	0	-0.043	-0.033	24.571	0.222	0.222	0.000	0.000	0.000	0.000
232	A	610	HOH	0	-0.036	-0.025	11.323	1.255	1.255	0.000	0.000	0.000	0.000
233	A	611	HOH	0	-0.018	-0.026	21.666	0.250	0.250	0.000	0.000	0.000	0.000
234	A	612	HOH	0	-0.010	-0.018	27.409	0.026	0.026	0.000	0.000	0.000	0.000
235	A	613	HOH	0	-0.057	-0.052	22.987	-0.086	-0.086	0.000	0.000	0.000	0.000
236	A	614	HOH	0	-0.027	-0.034	34.949	0.113	0.113	0.000	0.000	0.000	0.000
237	A	615	HOH	0	0.026	0.019	1.862	-19.984	-21.978	8.444	-3.819	-2.632	-0.052
238	A	616	HOH	0	-0.035	-0.029	27.122	-0.243	-0.243	0.000	0.000	0.000	0.000
239	A	617	HOH	0	-0.026	-0.026	32.053	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	618	HOH	0	-0.026	-0.031	14.307	-1.585	-1.585	0.000	0.000	0.000	0.000
241	A	619	HOH	0	-0.019	-0.038	24.251	-0.079	-0.079	0.000	0.000	0.000	0.000
242	A	620	HOH	0	-0.005	-0.004	9.302	-2.017	-2.017	0.000	0.000	0.000	0.000
243	A	621	HOH	0	0.014	0.007	13.518	-0.080	-0.080	0.000	0.000	0.000	0.000
244	A	622	HOH	0	-0.016	-0.006	25.904	-0.274	-0.274	0.000	0.000	0.000	0.000
245	A	623	HOH	0	-0.012	-0.017	20.477	0.112	0.112	0.000	0.000	0.000	0.000
246	A	624	HOH	0	-0.019	-0.027	25.762	-0.057	-0.057	0.000	0.000	0.000	0.000
247	A	625	HOH	0	0.008	-0.028	31.935	0.019	0.019	0.000	0.000	0.000	0.000
248	A	626	HOH	0	-0.027	-0.027	19.699	0.280	0.280	0.000	0.000	0.000	0.000
249	A	627	HOH	0	-0.026	-0.024	17.603	0.043	0.043	0.000	0.000	0.000	0.000
250	A	628	HOH	0	-0.006	-0.026	23.599	-0.240	-0.240	0.000	0.000	0.000	0.000
251	A	629	HOH	0	-0.026	-0.029	19.933	0.093	0.093	0.000	0.000	0.000	0.000
252	A	630	HOH	0	-0.037	-0.031	34.623	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	631	HOH	0	-0.055	-0.036	23.813	0.453	0.453	0.000	0.000	0.000	0.000
254	A	632	HOH	0	-0.001	-0.004	18.851	0.068	0.068	0.000	0.000	0.000	0.000
255	A	633	HOH	0	-0.048	-0.041	25.230	-0.054	-0.054	0.000	0.000	0.000	0.000
256	A	634	HOH	0	-0.019	-0.024	27.917	-0.403	-0.403	0.000	0.000	0.000	0.000
257	A	635	HOH	0	-0.027	-0.026	24.153	-0.282	-0.282	0.000	0.000	0.000	0.000
258	A	636	HOH	0	-0.015	-0.013	19.371	-0.484	-0.484	0.000	0.000	0.000	0.000
259	A	637	HOH	0	-0.020	-0.018	14.684	0.498	0.498	0.000	0.000	0.000	0.000
260	A	638	HOH	0	-0.003	-0.011	13.537	0.698	0.698	0.000	0.000	0.000	0.000
261	A	639	HOH	0	-0.001	-0.009	6.686	-3.932	-3.932	0.000	0.000	0.000	0.000
262	A	640	HOH	0	-0.014	-0.011	25.134	-0.271	-0.271	0.000	0.000	0.000	0.000
263	A	641	HOH	0	0.009	0.011	26.995	0.279	0.279	0.000	0.000	0.000	0.000
264	A	642	HOH	0	-0.032	-0.037	25.916	0.441	0.441	0.000	0.000	0.000	0.000
265	A	643	HOH	0	-0.006	-0.016	2.838	-19.218	-17.417	0.458	-1.275	-0.984	-0.014
266	A	644	HOH	0	0.006	-0.016	27.895	-0.038	-0.038	0.000	0.000	0.000	0.000
267	A	645	HOH	0	-0.049	-0.046	14.520	-0.045	-0.045	0.000	0.000	0.000	0.000
268	A	646	HOH	0	-0.012	-0.018	19.879	-0.344	-0.344	0.000	0.000	0.000	0.000
269	A	647	HOH	0	-0.012	-0.005	19.396	-0.678	-0.678	0.000	0.000	0.000	0.000
270	A	648	HOH	0	-0.005	-0.003	26.850	-0.043	-0.043	0.000	0.000	0.000	0.000
271	A	649	HOH	0	0.057	0.039	12.013	-0.978	-0.978	0.000	0.000	0.000	0.000
272	A	650	HOH	0	-0.031	-0.028	26.238	-0.241	-0.241	0.000	0.000	0.000	0.000
273	A	651	HOH	0	-0.016	-0.006	24.429	-0.077	-0.077	0.000	0.000	0.000	0.000
274	A	652	HOH	0	0.012	0.009	22.095	-0.721	-0.721	0.000	0.000	0.000	0.000
275	A	653	HOH	0	0.001	0.003	14.284	-0.227	-0.227	0.000	0.000	0.000	0.000
276	A	654	HOH	0	0.035	0.021	8.569	-0.038	-0.038	0.000	0.000	0.000	0.000
277	A	655	HOH	0	0.000	-0.010	26.023	-0.121	-0.121	0.000	0.000	0.000	0.000
278	A	656	HOH	0	0.032	0.023	18.630	-0.374	-0.374	0.000	0.000	0.000	0.000
279	A	657	HOH	0	-0.030	-0.026	27.838	0.231	0.231	0.000	0.000	0.000	0.000
280	A	658	HOH	0	-0.021	-0.009	27.409	-0.222	-0.222	0.000	0.000	0.000	0.000
281	A	659	HOH	0	0.017	0.004	20.344	-0.694	-0.694	0.000	0.000	0.000	0.000
282	A	660	HOH	0	-0.027	-0.021	32.752	0.206	0.206	0.000	0.000	0.000	0.000
283	A	661	HOH	0	0.033	0.020	24.999	-0.316	-0.316	0.000	0.000	0.000	0.000
284	A	662	HOH	0	-0.006	-0.014	15.907	0.246	0.246	0.000	0.000	0.000	0.000
285	A	663	HOH	0	-0.005	-0.017	27.984	-0.193	-0.193	0.000	0.000	0.000	0.000
286	A	664	HOH	0	-0.004	-0.019	14.093	-0.245	-0.245	0.000	0.000	0.000	0.000
287	A	665	HOH	0	0.020	0.016	13.669	-0.347	-0.347	0.000	0.000	0.000	0.000
288	A	666	HOH	0	0.007	0.003	24.046	0.168	0.168	0.000	0.000	0.000	0.000
289	A	667	HOH	0	0.000	-0.009	28.457	-0.154	-0.154	0.000	0.000	0.000	0.000
290	A	668	HOH	0	-0.026	-0.037	32.416	0.001	0.001	0.000	0.000	0.000	0.000
291	A	669	HOH	0	-0.002	-0.009	4.947	-3.807	-3.787	-0.001	-0.001	-0.018	0.000
292	A	670	HOH	0	-0.009	-0.021	13.841	-0.923	-0.923	0.000	0.000	0.000	0.000
293	A	671	HOH	0	0.039	0.012	22.558	-0.479	-0.479	0.000	0.000	0.000	0.000
294	A	672	HOH	0	0.028	0.008	17.080	-0.961	-0.961	0.000	0.000	0.000	0.000
295	A	673	HOH	0	0.005	-0.003	12.927	-1.510	-1.510	0.000	0.000	0.000	0.000
296	A	674	HOH	0	-0.023	-0.022	27.280	0.384	0.384	0.000	0.000	0.000	0.000
297	A	675	HOH	0	-0.012	-0.022	18.368	-0.164	-0.164	0.000	0.000	0.000	0.000
298	A	676	HOH	0	0.060	0.038	25.079	-0.251	-0.251	0.000	0.000	0.000	0.000
299	A	677	HOH	0	-0.025	-0.028	21.560	-0.278	-0.278	0.000	0.000	0.000	0.000
300	A	678	HOH	0	-0.029	-0.030	13.310	-1.331	-1.331	0.000	0.000	0.000	0.000
301	A	679	HOH	0	0.000	0.000	18.993	-0.296	-0.296	0.000	0.000	0.000	0.000
302	A	680	HOH	0	-0.005	0.004	29.555	0.057	0.057	0.000	0.000	0.000	0.000
303	A	681	HOH	0	0.006	0.009	26.912	-0.021	-0.021	0.000	0.000	0.000	0.000
304	A	682	HOH	0	0.042	0.022	14.743	-0.390	-0.390	0.000	0.000	0.000	0.000
305	A	683	HOH	0	0.004	0.006	30.912	0.268	0.268	0.000	0.000	0.000	0.000
306	A	684	HOH	0	-0.032	-0.029	25.104	-0.411	-0.411	0.000	0.000	0.000	0.000
307	A	685	HOH	0	-0.020	-0.008	26.256	-0.176	-0.176	0.000	0.000	0.000	0.000
308	A	686	HOH	0	-0.018	-0.016	32.710	-0.023	-0.023	0.000	0.000	0.000	0.000
309	A	687	HOH	0	0.014	0.011	13.780	-0.389	-0.389	0.000	0.000	0.000	0.000
310	A	688	HOH	0	-0.016	-0.011	22.875	-0.431	-0.431	0.000	0.000	0.000	0.000
311	A	689	HOH	0	0.014	0.005	18.062	-0.593	-0.593	0.000	0.000	0.000	0.000
312	A	690	HOH	0	-0.002	-0.002	16.096	0.648	0.648	0.000	0.000	0.000	0.000
313	B	401	HOH	0	0.033	0.022	20.389	-0.655	-0.655	0.000	0.000	0.000	0.000
314	B	402	HOH	0	-0.016	-0.012	32.749	0.042	0.042	0.000	0.000	0.000	0.000
315	B	403	HOH	0	-0.007	-0.010	27.560	-0.356	-0.356	0.000	0.000	0.000	0.000
316	B	404	HOH	0	0.032	0.012	34.729	0.131	0.131	0.000	0.000	0.000	0.000
317	B	405	HOH	0	0.020	0.022	31.094	0.162	0.162	0.000	0.000	0.000	0.000
318	B	406	HOH	0	-0.020	-0.033	33.336	-0.256	-0.256	0.000	0.000	0.000	0.000
319	B	407	HOH	0	-0.043	-0.037	27.158	0.110	0.110	0.000	0.000	0.000	0.000
320	B	408	HOH	0	-0.056	-0.046	20.472	-0.160	-0.160	0.000	0.000	0.000	0.000
321	B	409	HOH	0	-0.025	-0.030	29.414	0.272	0.272	0.000	0.000	0.000	0.000
322	B	410	HOH	0	-0.047	-0.042	34.503	0.185	0.185	0.000	0.000	0.000	0.000
323	B	411	HOH	0	0.015	0.015	11.215	0.113	0.113	0.000	0.000	0.000	0.000
324	B	412	HOH	0	-0.035	-0.024	25.705	-0.195	-0.195	0.000	0.000	0.000	0.000
325	B	413	HOH	0	-0.054	-0.051	9.801	-0.623	-0.623	0.000	0.000	0.000	0.000
326	B	414	HOH	0	-0.022	-0.015	36.125	-0.080	-0.080	0.000	0.000	0.000	0.000
327	B	415	HOH	0	-0.050	-0.045	28.084	0.006	0.006	0.000	0.000	0.000	0.000
328	B	416	HOH	0	-0.022	-0.021	30.163	-0.338	-0.338	0.000	0.000	0.000	0.000
329	B	417	HOH	0	-0.029	-0.043	36.257	-0.260	-0.260	0.000	0.000	0.000	0.000
330	B	418	HOH	0	-0.031	-0.024	31.328	0.263	0.263	0.000	0.000	0.000	0.000
331	B	419	HOH	0	-0.031	-0.041	30.064	-0.249	-0.249	0.000	0.000	0.000	0.000
332	B	420	HOH	0	-0.040	-0.038	36.935	-0.117	-0.117	0.000	0.000	0.000	0.000
333	B	421	HOH	0	-0.032	-0.036	39.106	-0.092	-0.092	0.000	0.000	0.000	0.000
334	B	422	HOH	0	-0.029	-0.036	16.051	-0.100	-0.100	0.000	0.000	0.000	0.000
335	B	423	HOH	0	-0.016	-0.014	15.526	-0.736	-0.736	0.000	0.000	0.000	0.000
336	B	424	HOH	0	-0.025	-0.022	33.917	-0.046	-0.046	0.000	0.000	0.000	0.000
337	B	425	HOH	0	-0.018	-0.026	14.211	-1.129	-1.129	0.000	0.000	0.000	0.000
338	B	426	HOH	0	-0.044	-0.041	22.712	-0.206	-0.206	0.000	0.000	0.000	0.000
339	B	427	HOH	0	0.005	0.007	35.549	-0.241	-0.241	0.000	0.000	0.000	0.000
340	B	428	HOH	0	-0.026	-0.021	29.752	0.346	0.346	0.000	0.000	0.000	0.000
341	B	429	HOH	0	-0.015	-0.015	20.278	0.015	0.015	0.000	0.000	0.000	0.000
342	B	430	HOH	0	0.014	0.007	23.360	0.245	0.245	0.000	0.000	0.000	0.000
343	B	431	HOH	0	-0.019	-0.022	30.513	0.302	0.302	0.000	0.000	0.000	0.000
344	B	432	HOH	0	0.007	0.005	36.803	0.038	0.038	0.000	0.000	0.000	0.000
345	B	433	HOH	0	-0.007	-0.016	25.439	0.434	0.434	0.000	0.000	0.000	0.000
346	B	434	HOH	0	-0.014	-0.007	17.549	-0.728	-0.728	0.000	0.000	0.000	0.000
347	B	435	HOH	0	-0.032	-0.025	28.457	-0.412	-0.412	0.000	0.000	0.000	0.000
348	B	436	HOH	0	-0.052	-0.043	16.965	0.798	0.798	0.000	0.000	0.000	0.000
349	B	437	HOH	0	0.005	0.001	30.142	0.376	0.376	0.000	0.000	0.000	0.000
350	B	438	HOH	0	0.014	-0.010	12.334	-0.636	-0.636	0.000	0.000	0.000	0.000
351	B	439	HOH	0	0.010	0.005	11.043	-1.899	-1.899	0.000	0.000	0.000	0.000
352	B	440	HOH	0	-0.037	-0.046	32.709	0.014	0.014	0.000	0.000	0.000	0.000
353	B	441	HOH	0	-0.012	-0.017	15.126	0.168	0.168	0.000	0.000	0.000	0.000
354	B	442	HOH	0	-0.006	-0.007	35.095	0.115	0.115	0.000	0.000	0.000	0.000
355	B	443	HOH	0	0.001	-0.008	27.357	-0.044	-0.044	0.000	0.000	0.000	0.000
356	B	444	HOH	0	-0.035	-0.033	32.932	0.127	0.127	0.000	0.000	0.000	0.000
357	B	445	HOH	0	-0.007	-0.008	11.142	-1.316	-1.316	0.000	0.000	0.000	0.000
358	B	446	HOH	0	-0.031	-0.033	20.528	0.468	0.468	0.000	0.000	0.000	0.000
359	B	447	HOH	0	0.020	0.006	35.034	0.098	0.098	0.000	0.000	0.000	0.000
360	B	448	HOH	0	-0.003	-0.008	27.228	-0.382	-0.382	0.000	0.000	0.000	0.000
361	B	449	HOH	0	-0.046	-0.049	35.633	0.077	0.077	0.000	0.000	0.000	0.000
362	B	450	HOH	0	-0.010	-0.012	25.933	-0.090	-0.090	0.000	0.000	0.000	0.000
363	B	451	HOH	0	-0.006	-0.010	38.186	-0.164	-0.164	0.000	0.000	0.000	0.000
364	B	452	HOH	0	-0.030	-0.026	40.820	0.130	0.130	0.000	0.000	0.000	0.000
365	B	453	HOH	0	0.004	0.002	36.393	-0.081	-0.081	0.000	0.000	0.000	0.000
366	B	454	HOH	0	-0.051	-0.059	13.824	0.531	0.531	0.000	0.000	0.000	0.000
367	B	455	HOH	0	-0.015	-0.006	11.856	-0.279	-0.279	0.000	0.000	0.000	0.000
368	B	456	HOH	0	0.029	0.018	36.858	-0.165	-0.165	0.000	0.000	0.000	0.000
369	B	457	HOH	0	0.022	0.016	28.201	-0.302	-0.302	0.000	0.000	0.000	0.000
370	B	458	HOH	0	-0.054	-0.041	13.788	-0.006	-0.006	0.000	0.000	0.000	0.000
371	B	459	HOH	0	-0.044	-0.025	31.504	-0.149	-0.149	0.000	0.000	0.000	0.000
372	B	460	HOH	0	-0.014	-0.013	30.020	-0.347	-0.347	0.000	0.000	0.000	0.000
373	B	461	HOH	0	-0.034	-0.038	20.506	0.185	0.185	0.000	0.000	0.000	0.000
374	B	462	HOH	0	-0.006	-0.006	32.050	0.213	0.213	0.000	0.000	0.000	0.000
375	B	463	HOH	0	-0.030	-0.030	22.829	-0.167	-0.167	0.000	0.000	0.000	0.000
376	B	464	HOH	0	0.036	0.016	18.524	0.493	0.493	0.000	0.000	0.000	0.000
377	B	465	HOH	0	0.001	0.003	26.770	-0.358	-0.358	0.000	0.000	0.000	0.000
378	B	466	HOH	0	-0.025	-0.020	10.877	-1.296	-1.296	0.000	0.000	0.000	0.000
379	B	467	HOH	0	-0.030	-0.009	23.382	0.075	0.075	0.000	0.000	0.000	0.000
380	B	468	HOH	0	-0.014	-0.026	9.620	-0.492	-0.492	0.000	0.000	0.000	0.000
381	B	469	HOH	0	0.042	0.028	17.052	-0.538	-0.538	0.000	0.000	0.000	0.000
382	B	470	HOH	0	-0.046	-0.043	14.137	0.880	0.880	0.000	0.000	0.000	0.000
383	B	471	HOH	0	-0.011	-0.009	15.404	-0.025	-0.025	0.000	0.000	0.000	0.000
384	B	472	HOH	0	-0.023	-0.020	9.843	0.960	0.960	0.000	0.000	0.000	0.000
385	B	473	HOH	0	0.048	0.029	16.905	-0.072	-0.072	0.000	0.000	0.000	0.000
386	B	474	HOH	0	0.001	0.003	31.188	-0.029	-0.029	0.000	0.000	0.000	0.000
387	B	475	HOH	0	-0.007	-0.012	28.912	-0.036	-0.036	0.000	0.000	0.000	0.000
388	B	476	HOH	0	-0.042	-0.042	37.250	0.035	0.035	0.000	0.000	0.000	0.000
389	B	477	HOH	0	-0.056	-0.046	10.856	-1.743	-1.743	0.000	0.000	0.000	0.000
390	B	478	HOH	0	-0.004	0.001	28.472	-0.168	-0.168	0.000	0.000	0.000	0.000
391	B	479	HOH	0	0.014	0.012	34.720	-0.202	-0.202	0.000	0.000	0.000	0.000
392	B	480	HOH	0	-0.009	-0.015	33.052	0.190	0.190	0.000	0.000	0.000	0.000
393	B	481	HOH	0	-0.044	-0.032	40.630	-0.063	-0.063	0.000	0.000	0.000	0.000
394	B	482	HOH	0	0.029	0.018	32.015	0.158	0.158	0.000	0.000	0.000	0.000
395	B	483	HOH	0	0.028	0.017	33.429	-0.247	-0.247	0.000	0.000	0.000	0.000
396	B	484	HOH	0	0.021	0.000	35.484	-0.206	-0.206	0.000	0.000	0.000	0.000
397	B	485	HOH	0	-0.024	-0.023	33.303	0.121	0.121	0.000	0.000	0.000	0.000
398	B	486	HOH	0	-0.015	-0.022	33.374	0.064	0.064	0.000	0.000	0.000	0.000
399	B	487	HOH	0	0.016	0.009	38.395	-0.112	-0.112	0.000	0.000	0.000	0.000
400	B	488	HOH	0	-0.015	-0.014	15.750	0.312	0.312	0.000	0.000	0.000	0.000
401	B	489	HOH	0	-0.022	-0.011	14.036	0.445	0.445	0.000	0.000	0.000	0.000
402	B	490	HOH	0	-0.026	-0.035	35.984	-0.047	-0.047	0.000	0.000	0.000	0.000
403	B	491	HOH	0	-0.048	-0.036	33.893	0.250	0.250	0.000	0.000	0.000	0.000
404	B	492	HOH	0	-0.001	0.000	41.913	-0.107	-0.107	0.000	0.000	0.000	0.000
405	B	493	HOH	0	-0.009	-0.023	24.361	-0.283	-0.283	0.000	0.000	0.000	0.000
406	B	494	HOH	0	-0.004	-0.001	35.250	-0.116	-0.116	0.000	0.000	0.000	0.000
407	B	495	HOH	0	-0.012	-0.009	32.024	0.233	0.233	0.000	0.000	0.000	0.000
408	B	496	HOH	0	-0.010	-0.012	23.743	-0.059	-0.059	0.000	0.000	0.000	0.000
409	B	497	HOH	0	0.000	0.000	40.626	-0.168	-0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:256:LYS )