FMO DATABASE

FMODB ID: LL3Y9

Calculation Name: 5RGQ-A-Xray108

Preferred Name:

Target Type:

Ligand Name: 1-(4-fluoro-2-methylphenyl)methanesulfonamide

ligand 3-letter code: U1V

PDB ID: 5RGQ

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-06-05

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 main protease 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	409
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4759657.0745
FMO2-HF: Nuclear repulsion	4629603.666334
FMO2-HF: Total energy	-130053.408166
FMO2-MP2: Total energy	-130417.159055

3D Structure

Snapshot

Ligand structure

U1V

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.
-55.435	-40.188	42.467	-18.539	-39.174	-0.019

Interactive mode: IFIE and PIEDA for fragment #409(A:403:U1V )

Summations of interaction energy for fragment #409(A:403:U1V )

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.
-55.435	-40.188	42.467	-18.539	-39.174	0.019

Interaction energy analysis for fragmet #409(A:403:U1V )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.029

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	1	SER	0	-0.002	-0.006	11.052	0.057	0.057	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.053	-0.019	10.905	-0.141	-0.141	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.020	0.003	4.727	-0.269	-0.085	0.000	-0.011	-0.174	0.000
4	A	4	ARG	1	0.903	0.939	5.508	-2.311	-2.311	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.893	0.958	3.367	-1.663	-0.174	0.153	-0.563	-1.079	0.001
6	A	6	MET	0	-0.032	-0.014	1.938	-9.783	-12.872	12.809	-3.696	-6.024	0.025
7	A	7	ALA	0	0.023	0.017	2.722	-5.024	-3.882	2.491	-0.581	-3.053	-0.020
8	A	8	PHE	0	0.000	-0.015	2.393	-5.738	-3.355	3.687	-1.121	-4.949	0.000
9	A	9	PRO	0	0.005	-0.006	4.860	1.387	1.387	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.032	-0.017	7.667	0.137	0.137	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.034	10.906	0.246	0.246	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.868	0.930	11.460	1.321	1.321	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.041	0.029	12.071	0.158	0.158	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.801	-0.876	13.652	-0.897	-0.897	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.057	-0.015	16.815	0.102	0.102	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.020	17.788	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.045	0.037	17.590	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.012	-0.005	20.331	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.023	-0.008	23.682	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	-0.007	26.018	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.035	0.022	28.364	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.036	0.006	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.015	34.042	0.011	0.011	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.006	-0.002	35.786	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.016	29.941	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.016	27.810	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.049	-0.020	24.650	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.022	20.970	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.021	0.001	22.922	0.029	0.029	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.008	-0.014	17.287	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.009	-0.012	20.955	0.025	0.025	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.012	18.112	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.788	-0.887	22.159	-0.305	-0.305	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.871	-0.914	25.007	-0.213	-0.213	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.008	0.010	25.460	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.015	-0.009	24.879	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.035	-0.029	22.063	0.040	0.040	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.005	23.157	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.037	0.027	22.811	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.814	0.873	25.335	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.022	-0.018	25.190	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.025	0.009	28.499	0.007	0.007	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.046	-0.034	30.162	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.083	-0.016	32.538	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.016	-0.007	33.692	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.029	33.885	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.879	-0.941	35.007	0.042	0.042	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.792	-0.874	36.138	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.014	-0.003	29.588	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.006	0.030	33.894	0.013	0.013	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.097	-0.069	36.549	0.017	0.017	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.028	0.044	33.481	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.008	0.000	36.230	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.064	-0.013	31.061	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.847	-0.911	35.687	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.840	-0.891	38.029	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.053	-0.043	36.375	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.010	34.502	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.005	0.013	37.740	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.853	0.928	41.095	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.832	0.937	36.157	0.031	0.031	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.021	0.005	39.348	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.032	0.013	36.636	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.001	-0.006	36.491	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.027	-0.019	37.943	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.042	0.028	32.224	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.008	33.548	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.027	0.027	27.941	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.030	-0.021	28.980	0.014	0.014	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.060	0.029	26.250	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.010	26.041	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.007	27.246	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.002	0.004	29.968	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.026	-0.004	30.959	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.004	27.894	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.904	0.962	32.461	0.149	0.149	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.021	0.019	32.284	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.025	-0.020	34.637	0.013	0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.010	0.008	35.082	0.008	0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.038	-0.015	32.994	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.029	0.002	31.511	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.014	0.032	30.692	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.018	0.028	25.161	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.027	-0.013	26.044	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.019	0.011	25.589	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.016	0.001	22.722	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.022	26.155	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.899	0.956	25.596	0.120	0.120	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.018	28.371	0.016	0.016	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.865	0.943	29.433	0.157	0.157	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.005	-0.002	29.122	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.958	32.065	-0.177	-0.177	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.032	-0.013	30.008	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.031	0.001	27.086	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.008	-0.007	21.824	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.009	0.010	24.251	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.870	0.947	20.363	0.496	0.496	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.015	0.013	19.575	-0.066	-0.066	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.042	-0.003	14.913	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.896	0.921	14.673	0.683	0.683	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.073	-0.056	14.409	-0.105	-0.105	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.932	0.960	11.841	0.536	0.536	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.020	0.020	14.667	-0.073	-0.073	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.013	11.396	0.024	0.024	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.844	0.911	14.642	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.013	10.497	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.068	0.034	13.145	0.043	0.043	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.043	0.020	13.188	0.054	0.054	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.019	-0.002	11.777	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	-0.004	8.401	0.560	0.560	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.021	-0.030	4.191	-1.638	-1.416	0.000	-0.021	-0.201	0.000
112	A	112	PHE	0	-0.018	-0.002	6.035	-0.959	-0.959	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.042	0.034	4.670	-0.072	0.030	0.000	-0.001	-0.101	0.000
114	A	114	VAL	0	0.011	0.011	6.901	0.102	0.102	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.007	0.008	10.610	-0.052	-0.052	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.062	0.055	12.777	0.071	0.071	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.006	15.660	-0.083	-0.083	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.065	0.031	18.852	0.070	0.070	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.022	-0.007	22.612	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.053	0.024	22.387	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.073	-0.024	21.685	-0.048	-0.048	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.003	-0.023	16.120	0.038	0.038	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.075	-0.031	17.360	0.041	0.041	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	0.003	14.349	0.023	0.023	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.019	8.484	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.026	0.017	8.495	0.125	0.125	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.011	2.511	-8.321	-6.246	1.630	-1.085	-2.619	-0.001
128	A	128	CYS	0	-0.004	0.002	6.302	0.636	0.636	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.041	0.015	7.120	0.358	0.358	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.025	0.021	9.357	-0.217	-0.217	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.825	12.152	-1.342	-1.342	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.018	0.000	14.788	-0.129	-0.129	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.063	0.000	17.318	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.033	-0.034	17.563	-0.065	-0.065	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.017	-0.006	17.838	-0.061	-0.061	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.006	-0.010	13.170	0.081	0.081	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.901	0.962	13.921	-1.257	-1.257	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.011	0.004	13.857	0.144	0.144	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.037	-0.029	15.266	0.049	0.049	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.034	-0.028	14.934	-0.092	-0.092	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.055	0.042	19.539	0.018	0.018	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.050	0.018	22.987	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.046	0.019	24.906	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.033	-0.022	19.309	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.043	0.009	19.864	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.049	0.005	20.802	-0.021	-0.021	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.039	-0.017	15.966	-0.064	-0.064	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.035	-0.035	14.080	0.069	0.069	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.034	-0.034	11.129	-0.057	-0.057	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.022	-0.037	8.534	0.068	0.068	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.038	0.009	5.420	-1.214	-1.214	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.013	5.723	0.487	0.487	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.925	-0.958	5.080	-0.195	-0.148	0.000	-0.008	-0.038	0.000
154	A	154	TYR	0	0.092	0.045	6.105	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.809	-0.879	8.007	-1.054	-1.054	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.005	0.021	10.328	0.069	0.069	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.004	9.935	-0.106	-0.106	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.024	-0.009	9.610	0.244	0.244	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.062	0.016	10.736	-0.153	-0.153	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.019	0.031	11.069	0.043	0.043	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.023	13.464	0.135	0.135	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.045	15.173	-0.097	-0.097	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.054	0.030	17.339	0.066	0.066	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.040	-0.019	18.905	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.023	0.019	22.154	-0.019	-0.019	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.814	-0.889	21.792	0.312	0.312	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.028	-0.007	23.035	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.046	0.014	25.289	0.014	0.014	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.023	-0.001	24.361	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	0.021	23.373	0.041	0.041	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	0.017	19.261	0.049	0.049	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.039	-0.023	17.536	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.012	18.717	0.050	0.050	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.028	0.001	19.151	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.008	19.778	0.034	0.034	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.706	-0.842	17.388	-0.053	-0.053	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.006	-0.012	16.541	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.867	-0.896	19.791	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.002	0.008	21.986	0.017	0.017	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.015	-0.014	22.453	0.032	0.032	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.034	-0.004	21.423	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.054	-0.012	15.419	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.068	0.027	20.173	0.024	0.024	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.026	-0.007	22.680	-0.034	-0.034	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.002	0.018	21.485	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.045	0.027	26.109	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.740	-0.825	27.043	0.055	0.055	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.896	0.950	28.482	-0.105	-0.105	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.001	-0.005	30.643	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.024	-0.020	31.470	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.008	-0.004	31.136	0.014	0.014	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.011	0.008	27.666	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.011	0.004	27.570	0.016	0.016	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.025	0.012	22.384	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.011	0.009	24.017	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.056	0.017	22.482	0.018	0.018	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.830	-0.885	17.157	0.956	0.956	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.014	-0.029	19.234	0.034	0.034	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.005	-0.013	14.801	0.082	0.082	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.032	0.001	10.899	-0.165	-0.165	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.021	-0.031	12.919	0.272	0.272	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.001	11.910	0.090	0.090	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.013	-0.024	8.856	-0.216	-0.216	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.007	0.017	9.974	0.368	0.368	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.003	12.450	0.044	0.044	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.027	0.021	8.572	-0.124	-0.124	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.003	-0.001	8.289	-0.236	-0.236	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.000	0.000	9.958	-0.164	-0.164	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.016	-0.038	11.474	-0.161	-0.161	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.010	0.006	8.099	-0.263	-0.263	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.004	-0.001	9.960	-0.229	-0.229	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.032	0.021	12.920	-0.202	-0.202	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.006	0.008	10.628	-0.145	-0.145	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.058	-0.033	9.108	-0.438	-0.438	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.005	0.015	13.252	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.810	-0.879	15.423	0.873	0.873	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.856	0.904	16.912	-0.316	-0.316	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.051	-0.008	19.326	-0.059	-0.059	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.003	-0.007	15.998	-0.041	-0.041	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.021	-0.006	18.875	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.006	0.001	22.261	-0.062	-0.062	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.936	0.956	25.680	-0.262	-0.262	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.055	-0.014	27.463	-0.033	-0.033	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	0.000	25.634	0.025	0.025	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.038	-0.044	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.009	0.000	26.955	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.089	0.042	22.134	0.023	0.023	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	0.000	25.632	0.033	0.033	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.851	-0.885	28.328	0.367	0.367	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.037	0.015	19.902	0.015	0.015	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.040	0.004	22.973	0.078	0.078	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.045	-0.006	25.124	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.013	-0.005	24.863	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.009	-0.003	21.626	0.026	0.026	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.039	0.016	23.188	0.020	0.020	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.872	0.954	25.664	-0.422	-0.422	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.029	-0.016	22.548	-0.035	-0.035	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.006	0.013	22.050	0.032	0.032	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.019	0.008	16.541	0.082	0.082	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.819	-0.848	16.624	0.557	0.557	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.019	0.004	19.346	0.023	0.023	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.008	-0.003	17.221	0.033	0.033	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.014	-0.039	19.723	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.029	-0.007	20.355	0.047	0.047	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.797	-0.873	18.139	0.299	0.299	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.000	0.007	16.012	0.036	0.036	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.012	-0.003	15.841	0.050	0.050	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.859	-0.916	17.630	0.238	0.238	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.048	-0.020	11.740	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.025	-0.009	11.885	0.011	0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.031	13.958	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.020	-0.017	12.482	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.024	0.030	9.051	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.011	0.003	13.177	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.039	-0.024	16.744	-0.031	-0.031	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.047	-0.019	11.761	0.062	0.062	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.069	-0.063	14.366	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.012	0.019	17.158	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.045	-0.009	18.087	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.083	0.051	18.853	0.030	0.030	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.042	0.008	17.117	0.043	0.043	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.005	0.003	19.342	0.062	0.062	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.752	-0.859	22.221	0.350	0.350	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.003	0.026	15.445	0.028	0.028	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.064	-0.034	19.694	0.073	0.073	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.014	20.977	0.013	0.013	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.013	-0.013	20.387	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.011	-0.006	16.947	0.016	0.016	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.862	0.922	20.289	-0.385	-0.385	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.843	-0.935	23.743	0.419	0.419	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.012	0.021	18.820	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.031	-0.002	19.812	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.095	-0.044	23.166	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.072	-0.037	25.994	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.000	0.011	23.629	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.026	-0.016	17.244	-0.019	-0.019	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.043	-0.014	22.730	-0.027	-0.027	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.041	0.026	24.137	-0.039	-0.039	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.880	0.966	21.910	-0.561	-0.561	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.003	-0.014	17.036	0.013	0.013	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.024	0.006	13.658	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.005	0.002	9.465	0.222	0.222	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.009	0.000	11.861	0.266	0.266	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.008	0.002	12.484	-0.138	-0.138	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.017	-0.009	14.603	-0.106	-0.106	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.007	14.323	-0.162	-0.162	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.017	-0.018	14.789	0.163	0.163	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.797	-0.878	9.369	3.171	3.171	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.729	-0.824	10.352	1.999	1.999	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.747	-0.840	7.258	2.017	2.017	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	0.009	2.988	-0.906	1.354	0.359	-0.748	-1.872	0.009
292	A	292	THR	0	-0.020	-0.024	4.790	-2.496	-2.372	0.000	-0.007	-0.116	0.000
293	A	293	PRO	0	0.047	-0.001	5.946	0.189	0.189	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.001	-0.004	5.427	-0.239	-0.239	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.733	-0.809	2.307	1.070	3.359	3.423	-1.966	-3.746	0.011
296	A	296	VAL	0	0.011	0.007	2.435	-6.162	-4.691	1.622	-1.106	-1.988	-0.019
297	A	297	VAL	0	0.004	0.014	5.101	-1.142	-1.041	0.000	-0.005	-0.096	0.000
298	A	298	ARG	1	0.960	1.016	2.365	-4.509	-1.263	3.259	-2.238	-4.267	0.021
299	A	299	GLN	0	0.010	0.009	1.889	-6.680	-9.655	11.527	-3.213	-5.339	0.003
300	A	300	CYS	0	-0.083	-0.050	3.864	0.796	1.131	0.005	-0.079	-0.260	0.000
301	A	301	SER	0	-0.048	-0.062	7.029	0.476	0.476	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.031	0.005	5.285	0.406	0.406	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.054	-0.032	3.270	-0.013	0.964	0.045	-0.303	-0.718	0.001
304	A	304	THR	-1	-0.937	-0.962	3.051	-7.593	-5.879	0.081	-0.861	-0.933	-0.009
305	A	501	HOH	0	-0.045	-0.044	8.062	0.363	0.363	0.000	0.000	0.000	0.000
306	A	505	HOH	0	-0.025	-0.020	15.790	0.010	0.010	0.000	0.000	0.000	0.000
307	A	506	HOH	0	0.003	-0.006	27.123	0.014	0.014	0.000	0.000	0.000	0.000
308	A	508	HOH	0	-0.060	-0.056	17.437	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	511	HOH	0	-0.036	-0.024	31.099	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	513	HOH	0	0.007	0.002	28.763	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.013	-0.032	15.378	0.001	0.001	0.000	0.000	0.000	0.000
312	A	515	HOH	0	-0.010	-0.012	33.990	0.001	0.001	0.000	0.000	0.000	0.000
313	A	520	HOH	0	-0.059	-0.044	19.324	-0.011	-0.011	0.000	0.000	0.000	0.000
314	A	522	HOH	0	-0.043	-0.053	2.641	0.302	0.586	1.321	-0.496	-1.109	0.001
315	A	525	HOH	0	-0.009	-0.001	23.153	0.011	0.011	0.000	0.000	0.000	0.000
316	A	527	HOH	0	-0.019	-0.027	22.909	-0.005	-0.005	0.000	0.000	0.000	0.000
317	A	532	HOH	0	0.020	0.012	35.562	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	533	HOH	0	-0.029	-0.023	38.195	0.002	0.002	0.000	0.000	0.000	0.000
319	A	535	HOH	0	-0.014	-0.013	36.584	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	536	HOH	0	-0.045	-0.029	25.806	-0.009	-0.009	0.000	0.000	0.000	0.000
321	A	540	HOH	0	-0.035	-0.032	36.547	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	543	HOH	0	-0.028	-0.030	30.788	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	552	HOH	0	-0.021	-0.021	36.861	0.004	0.004	0.000	0.000	0.000	0.000
324	A	558	HOH	0	-0.041	-0.034	28.115	0.005	0.005	0.000	0.000	0.000	0.000
325	A	560	HOH	0	0.010	-0.011	27.142	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	563	HOH	0	-0.039	-0.025	29.692	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	564	HOH	0	-0.063	-0.043	31.080	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	565	HOH	0	-0.022	-0.015	25.539	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	568	HOH	0	0.009	-0.007	8.510	0.109	0.109	0.000	0.000	0.000	0.000
330	A	570	HOH	0	-0.020	-0.029	19.544	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	574	HOH	0	-0.012	-0.014	5.624	0.072	0.072	0.000	0.000	0.000	0.000
332	A	578	HOH	0	-0.040	-0.042	11.840	-0.109	-0.109	0.000	0.000	0.000	0.000
333	A	579	HOH	0	0.023	0.008	36.756	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	587	HOH	0	-0.067	-0.055	42.910	0.001	0.001	0.000	0.000	0.000	0.000
335	A	595	HOH	0	-0.044	-0.031	22.913	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	601	HOH	0	-0.025	-0.014	3.174	-3.158	-2.292	0.055	-0.430	-0.492	-0.004
337	A	604	HOH	0	-0.059	-0.043	14.389	0.033	0.033	0.000	0.000	0.000	0.000
338	A	605	HOH	0	-0.036	-0.034	17.242	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	606	HOH	0	0.013	-0.002	31.016	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	612	HOH	0	-0.023	-0.040	8.472	0.390	0.390	0.000	0.000	0.000	0.000
341	A	613	HOH	0	-0.003	-0.008	19.083	-0.014	-0.014	0.000	0.000	0.000	0.000
342	A	615	HOH	0	0.014	0.006	29.322	0.010	0.010	0.000	0.000	0.000	0.000
343	A	622	HOH	0	-0.009	-0.012	24.710	0.012	0.012	0.000	0.000	0.000	0.000
344	A	623	HOH	0	-0.003	-0.012	15.746	0.046	0.046	0.000	0.000	0.000	0.000
345	A	634	HOH	0	-0.038	-0.026	27.091	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	635	HOH	0	-0.019	-0.029	15.893	0.016	0.016	0.000	0.000	0.000	0.000
347	A	640	HOH	0	0.020	0.013	42.559	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	643	HOH	0	0.005	0.002	28.708	0.002	0.002	0.000	0.000	0.000	0.000
349	A	644	HOH	0	-0.006	-0.012	14.884	-0.078	-0.078	0.000	0.000	0.000	0.000
350	A	645	HOH	0	-0.034	-0.038	14.249	0.006	0.006	0.000	0.000	0.000	0.000
351	A	652	HOH	0	-0.025	-0.024	26.020	0.010	0.010	0.000	0.000	0.000	0.000
352	A	656	HOH	0	0.016	0.001	39.835	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	660	HOH	0	0.045	0.013	25.521	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	661	HOH	0	-0.009	-0.007	12.014	-0.060	-0.060	0.000	0.000	0.000	0.000
355	A	668	HOH	0	-0.040	-0.032	22.771	0.004	0.004	0.000	0.000	0.000	0.000
356	A	669	HOH	0	0.039	0.017	22.988	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	670	HOH	0	0.025	0.008	20.787	0.017	0.017	0.000	0.000	0.000	0.000
358	A	672	HOH	0	-0.002	-0.014	28.786	0.000	0.000	0.000	0.000	0.000	0.000
359	A	673	HOH	0	-0.032	-0.029	23.564	0.007	0.007	0.000	0.000	0.000	0.000
360	A	677	HOH	0	0.007	0.011	9.219	0.007	0.007	0.000	0.000	0.000	0.000
361	A	691	HOH	0	0.001	-0.002	18.616	-0.010	-0.010	0.000	0.000	0.000	0.000
362	A	697	HOH	0	-0.020	-0.022	23.805	0.012	0.012	0.000	0.000	0.000	0.000
363	A	699	HOH	0	0.001	-0.003	26.227	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	702	HOH	0	0.023	0.018	11.082	-0.066	-0.066	0.000	0.000	0.000	0.000
365	A	706	HOH	0	-0.011	-0.012	39.972	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	715	HOH	0	0.028	0.024	38.433	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	718	HOH	0	0.003	-0.017	19.595	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	719	HOH	0	0.012	-0.002	36.298	0.000	0.000	0.000	0.000	0.000	0.000
369	A	721	HOH	0	-0.021	-0.016	13.346	-0.010	-0.010	0.000	0.000	0.000	0.000
370	A	724	HOH	0	-0.029	-0.034	18.225	0.004	0.004	0.000	0.000	0.000	0.000
371	A	726	HOH	0	-0.013	-0.009	25.900	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	727	HOH	0	-0.016	-0.020	11.350	-0.050	-0.050	0.000	0.000	0.000	0.000
373	A	731	HOH	0	-0.038	-0.027	21.970	-0.023	-0.023	0.000	0.000	0.000	0.000
374	A	735	HOH	0	-0.039	-0.021	20.501	-0.020	-0.020	0.000	0.000	0.000	0.000
375	A	736	HOH	0	-0.002	-0.002	20.684	0.009	0.009	0.000	0.000	0.000	0.000
376	A	737	HOH	0	-0.035	-0.034	14.820	0.058	0.058	0.000	0.000	0.000	0.000
377	A	738	HOH	0	0.047	0.027	18.640	0.034	0.034	0.000	0.000	0.000	0.000
378	A	739	HOH	0	-0.024	-0.029	19.583	0.044	0.044	0.000	0.000	0.000	0.000
379	A	743	HOH	0	0.020	0.016	8.145	-0.070	-0.070	0.000	0.000	0.000	0.000
380	A	745	HOH	0	-0.019	-0.024	33.909	0.001	0.001	0.000	0.000	0.000	0.000
381	A	746	HOH	0	-0.026	-0.018	28.887	0.003	0.003	0.000	0.000	0.000	0.000
382	A	751	HOH	0	0.027	0.020	49.344	0.000	0.000	0.000	0.000	0.000	0.000
383	A	754	HOH	0	-0.016	-0.019	18.340	0.013	0.013	0.000	0.000	0.000	0.000
384	A	758	HOH	0	-0.032	-0.017	12.225	0.088	0.088	0.000	0.000	0.000	0.000
385	A	761	HOH	0	0.000	-0.003	18.252	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	766	HOH	0	0.015	0.008	26.759	0.010	0.010	0.000	0.000	0.000	0.000
387	A	767	HOH	0	-0.018	-0.010	17.039	0.018	0.018	0.000	0.000	0.000	0.000
388	A	770	HOH	0	-0.051	-0.030	31.065	0.004	0.004	0.000	0.000	0.000	0.000
389	A	773	HOH	0	-0.004	-0.007	35.363	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	774	HOH	0	-0.023	-0.029	18.510	0.030	0.030	0.000	0.000	0.000	0.000
391	A	779	HOH	0	-0.022	-0.018	13.175	-0.029	-0.029	0.000	0.000	0.000	0.000
392	A	780	HOH	0	-0.031	-0.023	27.459	-0.015	-0.015	0.000	0.000	0.000	0.000
393	A	782	HOH	0	-0.001	0.001	15.070	0.035	0.035	0.000	0.000	0.000	0.000
394	A	783	HOH	0	-0.022	-0.015	30.773	-0.005	-0.005	0.000	0.000	0.000	0.000
395	A	790	HOH	0	0.028	0.020	22.369	0.005	0.005	0.000	0.000	0.000	0.000
396	A	791	HOH	0	-0.026	-0.021	25.601	0.008	0.008	0.000	0.000	0.000	0.000
397	A	795	HOH	0	-0.030	-0.023	24.180	0.001	0.001	0.000	0.000	0.000	0.000
398	A	796	HOH	0	-0.029	-0.026	28.543	0.006	0.006	0.000	0.000	0.000	0.000
399	A	801	HOH	0	0.005	0.006	39.699	0.000	0.000	0.000	0.000	0.000	0.000
400	A	802	HOH	0	-0.028	-0.030	9.293	0.061	0.061	0.000	0.000	0.000	0.000
401	A	805	HOH	0	0.011	0.006	13.606	0.040	0.040	0.000	0.000	0.000	0.000
402	A	809	HOH	0	0.012	0.003	30.654	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	815	HOH	0	-0.002	-0.001	20.337	0.006	0.006	0.000	0.000	0.000	0.000
404	A	818	HOH	0	0.027	0.015	25.835	0.009	0.009	0.000	0.000	0.000	0.000
405	A	822	HOH	0	0.022	0.018	20.336	0.010	0.010	0.000	0.000	0.000	0.000
406	A	828	HOH	0	0.001	0.000	27.663	-0.007	-0.007	0.000	0.000	0.000	0.000
407	A	830	HOH	0	-0.021	-0.018	30.712	0.004	0.004	0.000	0.000	0.000	0.000
408	A	833	HOH	0	0.020	0.018	31.900	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #409(A:403:U1V )