FMO DATABASE

FMODB ID: MMQMZ

Calculation Name: 7KOK-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-[(e)-(hydroxyimino)methyl]-2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]benzamide

ligand 3-letter code: Y96

PDB ID: 7KOK

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	441
LigandCharge	MES=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5176616.725887
FMO2-HF: Nuclear repulsion	5039645.071048
FMO2-HF: Total energy	-136971.654839
FMO2-MP2: Total energy	-137359.668303

3D Structure

Snapshot

Ligand structure

MES

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.
-145.300	-151.401	42.256	-15.449	-20.706	-0.147

Interactive mode: IFIE and PIEDA for fragment #441(A:510:MES )

Summations of interaction energy for fragment #441(A:510:MES )

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.
-145.3	-151.401	42.256	-15.449	-20.706	0.147

Interaction energy analysis for fragmet #441(A:510:MES )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.853 / q_NPA : -0.906

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	2	VAL	0	0.015	-0.001	24.864	-0.029	-0.029	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.922	0.957	19.599	-14.621	-14.621	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.014	-0.012	21.167	0.480	0.480	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.014	0.009	16.010	-0.531	-0.531	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.881	0.911	20.622	-13.314	-13.314	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.005	0.010	15.436	0.510	0.510	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.031	0.017	17.538	-1.223	-1.223	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.012	0.019	15.842	1.183	1.183	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.022	0.007	15.652	-1.195	-1.195	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.035	0.024	15.601	1.489	1.489	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.721	-0.826	16.350	15.774	15.774	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.066	-0.032	16.053	0.079	0.079	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.018	0.002	18.107	-0.370	-0.370	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.019	-0.015	21.976	-0.984	-0.984	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.044	-0.004	19.021	0.990	0.990	0.000	0.000	0.000	0.000
16	A	17	HIS	1	0.792	0.869	20.336	-15.360	-15.360	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.004	0.007	20.998	0.669	0.669	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.003	0.012	19.065	-0.662	-0.662	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.037	-0.024	21.230	0.235	0.235	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.012	0.023	16.252	-0.134	-0.134	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.786	-0.887	19.185	13.791	13.791	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.065	-0.037	16.971	0.600	0.600	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.088	-0.062	16.425	0.691	0.691	0.000	0.000	0.000	0.000
24	A	25	MET	0	0.015	0.017	15.656	0.213	0.213	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.026	-0.028	10.178	-0.079	-0.079	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.058	0.006	10.053	-1.869	-1.869	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.001	-0.007	10.260	-1.097	-1.097	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.073	-0.034	10.994	-1.001	-1.001	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.009	0.007	14.369	-1.790	-1.790	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.010	-0.006	13.610	-0.930	-0.930	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.055	0.059	12.315	-0.422	-0.422	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.038	-0.037	8.180	1.001	1.001	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.008	0.010	8.502	-2.133	-2.133	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.020	-0.022	5.562	1.929	1.929	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.003	0.002	6.663	-5.138	-5.138	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.860	-0.911	6.280	37.163	37.163	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.019	-0.004	6.052	1.561	1.561	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.029	-0.010	2.366	4.746	5.293	5.616	-2.641	-3.522	0.030
39	A	40	ASP	-1	-0.808	-0.894	2.188	18.950	20.217	5.343	-1.031	-5.578	-0.001
40	A	41	VAL	0	-0.011	-0.002	3.167	-2.055	-0.106	0.151	-1.036	-1.064	-0.009
41	A	42	THR	0	0.014	-0.017	5.554	-6.132	-6.132	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.854	0.925	1.913	-62.768	-62.227	6.894	-3.314	-4.122	0.046
43	A	44	ILE	0	-0.014	0.008	4.601	-2.124	-1.977	-0.001	-0.005	-0.141	0.000
44	A	45	LYS	1	0.885	0.944	8.123	-19.057	-19.057	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.031	0.017	11.612	1.263	1.263	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.045	-0.012	10.031	0.247	0.247	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.087	0.022	14.429	-0.260	-0.260	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.022	0.000	13.700	-0.299	-0.299	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.049	0.031	9.998	-0.357	-0.357	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.766	-0.872	14.548	14.577	14.577	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.015	-0.007	17.941	0.239	0.239	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.867	0.938	12.970	-21.778	-21.778	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.013	0.004	14.765	-0.849	-0.849	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.031	-0.022	9.926	1.939	1.939	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.048	0.024	10.743	-1.627	-1.627	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.015	-0.014	11.625	1.896	1.896	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.005	0.010	12.008	-0.407	-0.407	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.027	0.014	13.882	-0.589	-0.589	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.018	0.012	16.835	-0.233	-0.233	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.808	-0.900	18.773	12.788	12.788	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.790	-0.882	22.448	11.653	11.653	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.033	0.016	24.665	-0.147	-0.147	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.003	0.013	18.781	0.236	0.236	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.819	0.887	20.851	-12.175	-12.175	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.029	0.035	22.227	0.202	0.202	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.798	-0.890	21.982	14.056	14.056	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.008	0.001	19.211	0.254	0.254	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.036	-0.008	20.694	0.172	0.172	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.867	-0.912	23.526	11.296	11.296	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.026	0.009	18.596	0.167	0.167	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.057	-0.064	15.743	0.356	0.356	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.056	-0.014	20.847	-0.375	-0.375	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.027	0.006	19.197	-0.397	-0.397	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.010	-0.013	21.201	0.305	0.305	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.784	-0.819	16.892	17.476	17.476	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.059	0.018	15.499	0.928	0.928	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.043	-0.027	12.511	1.328	1.328	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.003	0.007	12.433	1.886	1.886	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.029	0.016	10.963	1.346	1.346	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.045	0.019	8.667	2.235	2.235	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.789	0.876	8.383	-15.502	-15.502	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.005	-0.004	10.048	1.882	1.882	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.034	-0.004	6.350	2.224	2.224	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.013	0.001	5.204	7.434	7.434	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.004	0.008	6.287	2.899	2.899	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.013	0.017	8.225	0.737	0.737	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.033	-0.040	1.833	-18.404	-23.624	13.149	-4.067	-3.862	0.041
88	A	89	HIS	0	0.013	0.009	6.007	3.523	3.523	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.011	0.000	8.372	-1.681	-1.681	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.859	0.945	4.891	-55.562	-55.509	-0.001	-0.002	-0.050	0.000
91	A	92	LYS	1	0.815	0.895	4.783	-54.172	-54.110	-0.001	-0.004	-0.057	0.000
92	A	93	TRP	0	-0.052	-0.020	11.342	-2.212	-2.212	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.825	0.920	14.356	-20.774	-20.774	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.050	0.004	14.481	-0.496	-0.496	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.026	0.011	20.477	-0.426	-0.426	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.023	0.030	23.883	-0.416	-0.416	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.011	-0.003	26.584	-0.225	-0.225	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.004	-0.006	29.277	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.018	0.003	31.855	-0.169	-0.169	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.030	0.011	28.692	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.035	0.031	22.520	-0.078	-0.078	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.020	-0.003	24.027	0.067	0.067	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.015	-0.013	17.570	0.615	0.615	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.902	0.982	19.149	-15.958	-15.958	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.006	0.024	17.948	1.282	1.282	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.025	0.008	14.390	0.174	0.174	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.733	-0.787	11.774	25.752	25.752	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.038	0.019	14.812	-0.283	-0.283	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.055	0.044	16.171	-1.619	-1.619	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.023	0.013	18.475	-0.589	-0.589	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.014	-0.021	17.639	-0.672	-0.672	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.005	0.006	16.734	-0.373	-0.373	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.011	0.004	20.943	-0.199	-0.199	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.014	0.006	22.548	-0.608	-0.608	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.013	0.019	23.122	-0.550	-0.550	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.023	0.010	20.825	-0.357	-0.357	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.013	-0.006	24.020	-0.433	-0.433	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.000	-0.009	27.298	-0.586	-0.586	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.020	0.013	24.327	-0.417	-0.417	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.085	-0.026	25.821	-0.342	-0.342	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.072	-0.022	29.299	-0.713	-0.713	0.000	0.000	0.000	0.000
122	A	123	ILE	0	0.018	0.013	30.464	-0.408	-0.408	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.870	-0.887	32.235	9.495	9.495	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.013	-0.004	28.065	-0.163	-0.163	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.905	0.957	29.428	-10.560	-10.560	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.021	0.002	25.239	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	128	ASN	0	0.003	-0.009	27.535	-0.227	-0.227	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.060	0.043	22.783	-0.103	-0.103	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.019	0.010	23.896	0.153	0.153	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.009	0.032	18.779	0.206	0.206	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.006	-0.004	19.968	0.489	0.489	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.003	0.010	21.840	-0.128	-0.128	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.817	-0.886	21.858	13.293	13.293	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.020	-0.011	18.804	0.065	0.065	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.035	-0.007	20.646	0.170	0.170	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.001	-0.011	23.505	-0.139	-0.139	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.855	0.899	20.947	-14.363	-14.363	0.000	0.000	0.000	0.000
138	A	139	ALA	0	0.011	0.009	20.928	0.113	0.113	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.817	0.900	22.280	-11.340	-11.340	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.032	-0.002	25.251	-0.390	-0.390	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.012	0.007	23.742	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.831	-0.873	19.176	16.313	16.313	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.067	0.035	18.914	0.101	0.101	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.016	0.031	13.203	0.184	0.184	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.062	0.039	13.745	1.984	1.984	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.037	0.029	14.951	0.184	0.184	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.032	-0.020	15.408	-0.558	-0.558	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.035	-0.008	11.438	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.016	0.012	13.234	-0.127	-0.127	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.015	0.012	15.910	-0.597	-0.597	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.025	-0.004	12.809	-0.453	-0.453	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.021	0.018	13.505	-0.452	-0.452	0.000	0.000	0.000	0.000
153	A	154	TYR	0	-0.032	-0.052	15.191	-0.392	-0.392	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.080	-0.022	18.509	-1.083	-1.083	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.035	-0.003	16.912	0.009	0.009	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.830	0.952	16.524	-15.455	-15.455	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.012	0.026	11.602	1.176	1.176	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.049	0.015	9.938	-1.873	-1.873	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.025	0.008	12.514	0.737	0.737	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.801	-0.870	14.794	16.169	16.169	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.004	0.021	17.101	0.031	0.031	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.069	0.051	20.803	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.761	-0.857	22.256	10.834	10.834	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.008	-0.002	25.189	0.332	0.332	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.823	0.893	26.620	-9.938	-9.938	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.767	-0.835	23.850	13.192	13.192	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.034	-0.007	21.835	0.360	0.360	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.046	-0.019	24.380	0.254	0.254	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.012	0.009	27.251	-0.278	-0.278	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.029	0.024	22.578	-0.194	-0.194	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.029	-0.012	21.618	0.047	0.047	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.005	-0.018	25.429	-0.172	-0.172	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.013	0.010	27.506	-0.269	-0.269	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.040	-0.009	23.591	0.091	0.091	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.002	0.002	26.900	0.209	0.209	0.000	0.000	0.000	0.000
176	A	177	ASN	0	0.006	0.010	29.569	-0.357	-0.357	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.026	0.010	32.504	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.750	-0.845	35.324	8.572	8.572	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.017	-0.019	37.962	-0.168	-0.168	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.042	0.014	37.847	-0.130	-0.130	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.834	0.897	40.129	-6.755	-6.755	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.806	0.913	39.883	-7.933	-7.933	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.005	0.011	44.313	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.003	-0.003	44.292	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.020	-0.004	48.703	-0.043	-0.043	0.000	0.000	0.000	0.000
186	A	187	VAL	0	-0.001	-0.007	49.601	0.084	0.084	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.021	0.014	52.459	-0.113	-0.113	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.066	-0.035	55.676	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.959	0.961	57.371	-5.439	-5.439	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.024	0.015	59.788	-0.076	-0.076	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.032	0.005	55.827	-0.068	-0.068	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.046	0.045	58.826	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.005	-0.002	56.672	0.128	0.128	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.001	0.006	51.242	-0.139	-0.139	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.048	0.022	51.393	0.060	0.060	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.055	-0.026	46.873	0.038	0.038	0.000	0.000	0.000	0.000
197	A	198	THR	0	0.002	-0.006	45.193	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.009	-0.002	40.979	0.019	0.019	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.858	0.904	39.170	-8.209	-8.209	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.034	0.034	36.286	0.130	0.130	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.044	0.004	31.323	-0.135	-0.135	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.928	-0.965	34.494	8.384	8.384	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.049	-0.022	37.344	-0.224	-0.224	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.019	0.011	34.528	-0.193	-0.193	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.019	0.014	31.107	0.128	0.128	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.019	-0.029	36.335	-0.246	-0.246	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.001	0.023	34.706	0.162	0.162	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.041	-0.022	38.185	-0.176	-0.176	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.056	-0.035	40.970	-0.158	-0.158	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.063	0.045	37.699	0.134	0.134	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.032	0.004	40.810	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.014	-0.043	42.800	-0.055	-0.055	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.825	-0.911	44.406	6.612	6.612	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.068	-0.044	46.938	-0.167	-0.167	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.002	-0.007	43.912	-0.093	-0.093	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.833	0.912	46.703	-6.942	-6.942	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.925	0.972	49.590	-6.366	-6.366	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.031	0.022	50.473	-0.139	-0.139	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.062	-0.023	46.083	0.014	0.014	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.050	-0.037	49.411	-0.087	-0.087	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.015	-0.010	46.462	0.185	0.185	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.063	0.037	46.883	-0.161	-0.161	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.015	-0.002	49.428	0.027	0.027	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.067	0.019	49.316	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.079	-0.022	51.690	-0.058	-0.058	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.045	0.029	53.575	-0.101	-0.101	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.880	0.921	54.467	-5.312	-5.312	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.036	0.020	50.198	0.145	0.145	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.044	-0.028	52.479	-0.149	-0.149	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.003	0.011	52.293	0.076	0.076	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.970	1.007	44.144	-7.271	-7.271	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.058	0.032	49.549	0.027	0.027	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.034	0.000	45.275	0.008	0.008	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.007	-0.007	48.716	-0.106	-0.106	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.021	-0.004	48.850	-0.091	-0.091	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.015	-0.004	41.206	0.016	0.016	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.818	-0.885	44.158	6.744	6.744	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.052	0.005	38.849	0.073	0.073	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.027	0.024	36.730	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.001	0.010	33.127	0.013	0.013	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.020	0.010	37.935	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.030	0.008	30.441	0.133	0.133	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.059	0.022	36.106	-0.087	-0.087	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.025	-0.012	33.705	0.131	0.131	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.004	-0.003	36.486	-0.266	-0.266	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.046	0.039	35.780	0.269	0.269	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.010	0.037	33.514	-0.258	-0.258	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.020	0.025	36.393	-0.152	-0.152	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.014	-0.011	39.586	0.046	0.046	0.000	0.000	0.000	0.000
250	A	251	TYR	0	-0.002	0.000	40.314	-0.232	-0.232	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.880	-0.939	41.583	6.918	6.918	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.021	0.001	37.702	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.804	0.909	42.301	-6.881	-6.881	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.030	0.007	42.869	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.006	0.009	43.171	-0.171	-0.171	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.081	-0.048	44.330	-0.065	-0.065	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.046	-0.018	37.188	0.004	0.004	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.027	0.003	35.645	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.003	0.003	33.286	0.110	0.110	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.013	0.007	34.202	-0.175	-0.175	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.016	-0.013	30.470	0.290	0.290	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.699	-0.797	31.527	9.380	9.380	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.071	-0.043	27.197	0.515	0.515	0.000	0.000	0.000	0.000
264	A	265	THR	0	-0.009	-0.005	30.418	-0.556	-0.556	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.033	0.019	30.065	0.426	0.426	0.000	0.000	0.000	0.000
266	A	267	ASN	0	0.000	0.001	30.153	-0.457	-0.457	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.089	0.043	29.654	0.277	0.277	0.000	0.000	0.000	0.000
268	A	269	GLN	0	0.026	0.017	25.206	0.135	0.135	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.009	0.008	24.659	0.333	0.333	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.029	0.035	25.691	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.046	-0.025	24.253	0.893	0.893	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.030	-0.005	25.287	-0.507	-0.507	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.832	0.951	26.664	-10.007	-10.007	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.050	0.028	28.613	-0.283	-0.283	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.001	0.013	30.529	-0.095	-0.095	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.002	-0.025	33.492	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.012	0.003	35.493	-0.178	-0.178	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.870	0.939	33.744	-9.401	-9.401	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.755	-0.869	39.914	7.917	7.917	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.014	-0.010	40.575	-0.274	-0.274	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.029	0.005	39.068	0.197	0.197	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.019	-0.030	34.488	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	284	CYS	0	0.013	0.006	32.979	0.193	0.193	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.011	0.005	27.358	0.013	0.013	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.783	-0.878	26.892	11.748	11.748	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.069	0.057	23.700	0.218	0.218	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.043	-0.009	23.280	-0.160	-0.160	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.008	0.010	25.152	-0.363	-0.363	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.016	0.002	28.542	0.065	0.065	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.005	-0.004	31.794	-0.248	-0.248	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.872	0.941	35.211	-7.983	-7.983	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.016	-0.009	38.301	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.033	0.019	41.527	0.121	0.121	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.760	-0.826	44.152	6.853	6.853	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.036	-0.047	35.766	0.099	0.099	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.899	0.938	41.633	-7.182	-7.182	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.038	0.023	38.291	0.050	0.050	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.015	0.009	34.796	-0.157	-0.157	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.029	0.018	35.074	0.323	0.323	0.000	0.000	0.000	0.000
300	A	301	THR	0	-0.006	-0.002	31.641	-0.069	-0.069	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.662	-0.783	31.081	10.308	10.308	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.007	0.004	34.537	0.055	0.055	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.020	0.004	30.783	-0.032	-0.032	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.014	-0.042	36.466	-0.225	-0.225	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.904	0.947	36.733	-8.499	-8.499	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.810	-0.860	40.689	7.004	7.004	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.021	-0.024	42.100	0.243	0.243	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.008	-0.016	44.299	0.032	0.032	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.017	0.029	47.324	-0.109	-0.109	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.008	-0.026	49.036	0.058	0.058	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.039	-0.002	52.097	-0.065	-0.065	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.037	-0.027	53.819	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	314	ILE	-1	-0.940	-0.953	54.767	5.452	5.452	0.000	0.000	0.000	0.000
314	A	601	HOH	0	-0.040	-0.036	4.341	-3.542	-3.461	0.000	-0.022	-0.059	0.000
315	A	603	HOH	0	-0.023	-0.031	24.005	0.264	0.264	0.000	0.000	0.000	0.000
316	A	604	HOH	0	0.036	0.027	44.393	0.030	0.030	0.000	0.000	0.000	0.000
317	A	607	HOH	0	0.002	-0.010	30.648	-0.112	-0.112	0.000	0.000	0.000	0.000
318	A	609	HOH	0	-0.021	-0.013	19.183	0.335	0.335	0.000	0.000	0.000	0.000
319	A	610	HOH	0	-0.032	-0.038	33.153	0.046	0.046	0.000	0.000	0.000	0.000
320	A	611	HOH	0	-0.046	-0.031	22.766	-0.324	-0.324	0.000	0.000	0.000	0.000
321	A	613	HOH	0	-0.030	-0.045	23.607	0.119	0.119	0.000	0.000	0.000	0.000
322	A	614	HOH	0	-0.010	-0.018	10.741	0.509	0.509	0.000	0.000	0.000	0.000
323	A	615	HOH	0	-0.020	-0.047	26.688	-0.179	-0.179	0.000	0.000	0.000	0.000
324	A	616	HOH	0	0.030	0.020	30.040	0.181	0.181	0.000	0.000	0.000	0.000
325	A	617	HOH	0	-0.038	-0.036	11.747	-0.893	-0.893	0.000	0.000	0.000	0.000
326	A	618	HOH	0	-0.042	-0.035	16.526	-0.192	-0.192	0.000	0.000	0.000	0.000
327	A	619	HOH	0	-0.021	-0.038	45.224	0.019	0.019	0.000	0.000	0.000	0.000
328	A	620	HOH	0	-0.019	-0.019	8.400	1.374	1.374	0.000	0.000	0.000	0.000
329	A	623	HOH	0	-0.030	-0.019	24.518	0.138	0.138	0.000	0.000	0.000	0.000
330	A	624	HOH	0	-0.031	-0.036	22.993	-0.293	-0.293	0.000	0.000	0.000	0.000
331	A	626	HOH	0	-0.007	-0.018	32.443	0.091	0.091	0.000	0.000	0.000	0.000
332	A	627	HOH	0	-0.038	-0.024	31.616	0.073	0.073	0.000	0.000	0.000	0.000
333	A	628	HOH	0	-0.002	-0.009	19.509	-0.270	-0.270	0.000	0.000	0.000	0.000
334	A	630	HOH	0	-0.012	-0.019	15.879	0.031	0.031	0.000	0.000	0.000	0.000
335	A	631	HOH	0	-0.038	-0.030	37.530	0.034	0.034	0.000	0.000	0.000	0.000
336	A	632	HOH	0	-0.015	-0.018	30.164	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	633	HOH	0	-0.023	-0.017	19.884	-0.061	-0.061	0.000	0.000	0.000	0.000
338	A	635	HOH	0	-0.040	-0.039	30.043	0.169	0.169	0.000	0.000	0.000	0.000
339	A	637	HOH	0	-0.041	-0.035	12.945	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	639	HOH	0	0.035	0.027	32.407	0.121	0.121	0.000	0.000	0.000	0.000
341	A	643	HOH	0	-0.004	-0.004	26.471	0.217	0.217	0.000	0.000	0.000	0.000
342	A	644	HOH	0	-0.059	-0.047	28.811	-0.095	-0.095	0.000	0.000	0.000	0.000
343	A	645	HOH	0	-0.030	-0.022	26.534	0.202	0.202	0.000	0.000	0.000	0.000
344	A	646	HOH	0	0.016	0.014	41.981	-0.028	-0.028	0.000	0.000	0.000	0.000
345	A	647	HOH	0	-0.023	-0.024	18.857	-0.328	-0.328	0.000	0.000	0.000	0.000
346	A	648	HOH	0	-0.017	-0.025	22.722	0.314	0.314	0.000	0.000	0.000	0.000
347	A	649	HOH	0	-0.009	-0.017	34.380	-0.145	-0.145	0.000	0.000	0.000	0.000
348	A	650	HOH	0	-0.035	-0.029	30.579	-0.123	-0.123	0.000	0.000	0.000	0.000
349	A	651	HOH	0	0.021	0.010	28.088	-0.041	-0.041	0.000	0.000	0.000	0.000
350	A	652	HOH	0	-0.048	-0.051	14.402	0.040	0.040	0.000	0.000	0.000	0.000
351	A	655	HOH	0	0.033	0.007	15.370	-0.524	-0.524	0.000	0.000	0.000	0.000
352	A	656	HOH	0	0.008	-0.008	34.581	0.054	0.054	0.000	0.000	0.000	0.000
353	A	657	HOH	0	-0.009	-0.023	15.184	0.570	0.570	0.000	0.000	0.000	0.000
354	A	658	HOH	0	-0.025	-0.035	18.904	0.430	0.430	0.000	0.000	0.000	0.000
355	A	659	HOH	0	-0.005	-0.012	14.210	-0.111	-0.111	0.000	0.000	0.000	0.000
356	A	662	HOH	0	-0.024	-0.026	39.699	-0.030	-0.030	0.000	0.000	0.000	0.000
357	A	665	HOH	0	-0.015	-0.019	38.394	-0.111	-0.111	0.000	0.000	0.000	0.000
358	A	666	HOH	0	0.008	-0.001	19.084	0.222	0.222	0.000	0.000	0.000	0.000
359	A	667	HOH	0	0.018	0.019	35.995	0.099	0.099	0.000	0.000	0.000	0.000
360	A	668	HOH	0	0.001	-0.011	34.601	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	669	HOH	0	-0.051	-0.039	30.367	-0.058	-0.058	0.000	0.000	0.000	0.000
362	A	670	HOH	0	-0.025	-0.018	4.906	5.756	5.829	0.000	-0.007	-0.066	0.000
363	A	671	HOH	0	-0.026	-0.022	34.138	0.125	0.125	0.000	0.000	0.000	0.000
364	A	673	HOH	0	-0.026	-0.031	35.196	0.007	0.007	0.000	0.000	0.000	0.000
365	A	674	HOH	0	-0.029	-0.039	33.212	0.152	0.152	0.000	0.000	0.000	0.000
366	A	676	HOH	0	-0.025	-0.017	14.615	0.334	0.334	0.000	0.000	0.000	0.000
367	A	677	HOH	0	-0.043	-0.042	21.993	0.308	0.308	0.000	0.000	0.000	0.000
368	A	678	HOH	0	-0.051	-0.047	25.484	-0.074	-0.074	0.000	0.000	0.000	0.000
369	A	679	HOH	0	-0.038	-0.026	35.611	-0.104	-0.104	0.000	0.000	0.000	0.000
370	A	681	HOH	0	-0.030	-0.021	27.065	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	684	HOH	0	-0.023	-0.047	44.465	-0.024	-0.024	0.000	0.000	0.000	0.000
372	A	686	HOH	0	0.021	0.008	31.404	0.029	0.029	0.000	0.000	0.000	0.000
373	A	688	HOH	0	-0.033	-0.028	20.807	-0.193	-0.193	0.000	0.000	0.000	0.000
374	A	690	HOH	0	-0.026	-0.025	10.550	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	691	HOH	0	0.007	-0.005	33.385	0.018	0.018	0.000	0.000	0.000	0.000
376	A	692	HOH	0	-0.038	-0.032	26.714	-0.156	-0.156	0.000	0.000	0.000	0.000
377	A	693	HOH	0	-0.013	-0.009	20.492	-0.341	-0.341	0.000	0.000	0.000	0.000
378	A	694	HOH	0	0.005	-0.024	38.405	-0.065	-0.065	0.000	0.000	0.000	0.000
379	A	695	HOH	0	-0.033	-0.025	1.737	-15.774	-21.375	11.106	-3.320	-2.185	0.040
380	A	697	HOH	0	-0.025	-0.025	27.970	-0.150	-0.150	0.000	0.000	0.000	0.000
381	A	698	HOH	0	-0.014	-0.013	34.945	0.096	0.096	0.000	0.000	0.000	0.000
382	A	699	HOH	0	-0.040	-0.033	21.701	-0.166	-0.166	0.000	0.000	0.000	0.000
383	A	700	HOH	0	0.014	0.016	22.404	-0.025	-0.025	0.000	0.000	0.000	0.000
384	A	701	HOH	0	-0.012	-0.011	37.427	0.098	0.098	0.000	0.000	0.000	0.000
385	A	703	HOH	0	-0.009	-0.016	16.188	0.143	0.143	0.000	0.000	0.000	0.000
386	A	704	HOH	0	-0.023	-0.018	31.181	-0.120	-0.120	0.000	0.000	0.000	0.000
387	A	705	HOH	0	-0.006	-0.004	30.946	-0.047	-0.047	0.000	0.000	0.000	0.000
388	A	706	HOH	0	0.003	-0.006	30.261	-0.048	-0.048	0.000	0.000	0.000	0.000
389	A	707	HOH	0	-0.039	-0.030	21.623	0.072	0.072	0.000	0.000	0.000	0.000
390	A	708	HOH	0	-0.013	-0.032	24.617	0.312	0.312	0.000	0.000	0.000	0.000
391	A	713	HOH	0	-0.044	-0.046	15.908	0.430	0.430	0.000	0.000	0.000	0.000
392	A	717	HOH	0	0.029	0.019	41.852	0.038	0.038	0.000	0.000	0.000	0.000
393	A	718	HOH	0	-0.010	-0.010	18.871	0.204	0.204	0.000	0.000	0.000	0.000
394	A	720	HOH	0	0.024	0.025	25.050	0.193	0.193	0.000	0.000	0.000	0.000
395	A	723	HOH	0	0.001	-0.001	7.163	-1.604	-1.604	0.000	0.000	0.000	0.000
396	A	724	HOH	0	-0.006	-0.003	31.666	0.019	0.019	0.000	0.000	0.000	0.000
397	A	726	HOH	0	-0.014	-0.027	25.924	0.142	0.142	0.000	0.000	0.000	0.000
398	A	727	HOH	0	0.002	-0.007	42.414	0.024	0.024	0.000	0.000	0.000	0.000
399	A	729	HOH	0	-0.035	-0.040	24.920	-0.089	-0.089	0.000	0.000	0.000	0.000
400	A	730	HOH	0	0.027	0.020	44.386	-0.036	-0.036	0.000	0.000	0.000	0.000
401	A	731	HOH	0	-0.009	-0.003	30.443	-0.116	-0.116	0.000	0.000	0.000	0.000
402	A	732	HOH	0	-0.006	-0.015	34.528	0.095	0.095	0.000	0.000	0.000	0.000
403	A	735	HOH	0	-0.038	-0.029	25.161	-0.137	-0.137	0.000	0.000	0.000	0.000
404	A	736	HOH	0	0.003	-0.016	11.264	0.763	0.763	0.000	0.000	0.000	0.000
405	A	739	HOH	0	0.014	0.002	9.263	-0.570	-0.570	0.000	0.000	0.000	0.000
406	A	740	HOH	0	0.005	0.003	33.986	0.064	0.064	0.000	0.000	0.000	0.000
407	A	741	HOH	0	0.028	0.017	25.362	-0.014	-0.014	0.000	0.000	0.000	0.000
408	A	742	HOH	0	0.007	-0.005	14.304	-0.590	-0.590	0.000	0.000	0.000	0.000
409	A	745	HOH	0	0.004	-0.001	43.757	0.064	0.064	0.000	0.000	0.000	0.000
410	A	746	HOH	0	-0.010	-0.007	19.899	0.251	0.251	0.000	0.000	0.000	0.000
411	A	748	HOH	0	0.004	-0.014	36.995	0.113	0.113	0.000	0.000	0.000	0.000
412	A	751	HOH	0	-0.037	-0.021	40.837	0.049	0.049	0.000	0.000	0.000	0.000
413	A	752	HOH	0	0.043	0.019	23.397	0.262	0.262	0.000	0.000	0.000	0.000
414	A	753	HOH	0	0.007	0.002	17.810	-0.184	-0.184	0.000	0.000	0.000	0.000
415	A	754	HOH	0	-0.013	-0.004	10.252	1.296	1.296	0.000	0.000	0.000	0.000
416	A	757	HOH	0	-0.010	-0.011	37.489	0.080	0.080	0.000	0.000	0.000	0.000
417	A	766	HOH	0	0.007	0.003	26.107	-0.204	-0.204	0.000	0.000	0.000	0.000
418	A	767	HOH	0	0.050	0.025	41.361	0.079	0.079	0.000	0.000	0.000	0.000
419	A	768	HOH	0	-0.018	-0.030	13.344	-0.723	-0.723	0.000	0.000	0.000	0.000
420	A	769	HOH	0	-0.008	-0.021	16.922	0.557	0.557	0.000	0.000	0.000	0.000
421	A	770	HOH	0	-0.026	-0.019	16.823	-0.076	-0.076	0.000	0.000	0.000	0.000
422	A	771	HOH	0	-0.067	-0.059	37.218	-0.047	-0.047	0.000	0.000	0.000	0.000
423	A	773	HOH	0	-0.009	-0.010	33.579	0.115	0.115	0.000	0.000	0.000	0.000
424	A	775	HOH	0	-0.017	-0.023	18.527	0.131	0.131	0.000	0.000	0.000	0.000
425	A	776	HOH	0	-0.034	-0.035	9.751	1.366	1.366	0.000	0.000	0.000	0.000
426	A	778	HOH	0	-0.015	-0.022	22.749	-0.151	-0.151	0.000	0.000	0.000	0.000
427	A	780	HOH	0	-0.004	-0.004	18.079	0.549	0.549	0.000	0.000	0.000	0.000
428	A	781	HOH	0	0.020	0.015	14.509	0.623	0.623	0.000	0.000	0.000	0.000
429	A	782	HOH	0	-0.049	-0.036	24.221	0.031	0.031	0.000	0.000	0.000	0.000
430	A	783	HOH	0	-0.033	-0.027	36.735	-0.093	-0.093	0.000	0.000	0.000	0.000
431	A	784	HOH	0	0.007	0.009	36.421	0.049	0.049	0.000	0.000	0.000	0.000
432	A	790	HOH	0	0.003	-0.010	9.288	0.114	0.114	0.000	0.000	0.000	0.000
433	A	792	HOH	0	-0.050	-0.041	21.802	-0.179	-0.179	0.000	0.000	0.000	0.000
434	A	793	HOH	0	-0.005	-0.002	35.767	0.107	0.107	0.000	0.000	0.000	0.000
435	A	797	HOH	0	0.007	-0.007	28.290	-0.089	-0.089	0.000	0.000	0.000	0.000
436	A	798	HOH	0	0.014	0.006	29.686	-0.140	-0.140	0.000	0.000	0.000	0.000
437	A	799	HOH	0	-0.003	-0.006	24.735	0.294	0.294	0.000	0.000	0.000	0.000
438	A	800	HOH	0	-0.007	-0.019	22.004	0.250	0.250	0.000	0.000	0.000	0.000
439	A	804	HOH	0	0.008	0.001	40.751	-0.073	-0.073	0.000	0.000	0.000	0.000
440	A	805	HOH	0	0.003	-0.002	11.992	0.679	0.679	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #441(A:510:MES )