FMO DATABASE

FMODB ID: 2KVQR

Calculation Name: 7ANS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-[(diphenylmethyl)-oxidanyl-$l^{3}-sulfanyl]-~{n}-oxidanyl-ethanamide

ligand 3-letter code: RNW

PDB ID: 7ANS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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	391
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4730011.221893
FMO2-HF: Nuclear repulsion	4600305.646061
FMO2-HF: Total energy	-129705.575832
FMO2-MP2: Total energy	-130068.82011

3D Structure

Snapshot

Ligand structure

RNW

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.
-72.217	-61.852	65.811	-19.429	-56.747	-0.024

Interactive mode: IFIE and PIEDA for fragment #391(A:405:RNW )

Summations of interaction energy for fragment #391(A:405:RNW )

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.
-72.217	-61.852	65.811	-19.429	-56.747	0.024

Interaction energy analysis for fragmet #391(A:405:RNW )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.039

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	-0.007	-0.002	38.207	-0.009	-0.009	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.043	-0.018	35.148	0.009	0.009	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.008	-0.003	30.069	0.003	0.003	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.946	0.959	27.641	-0.437	-0.437	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.862	0.933	22.452	-0.640	-0.640	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.025	0.004	24.249	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.018	0.016	20.219	0.004	0.004	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.000	-0.005	21.761	-0.059	-0.059	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.012	-0.002	21.682	0.058	0.058	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.023	-0.018	18.274	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.023	19.575	0.029	0.029	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.827	0.898	21.230	-0.383	-0.383	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.040	0.022	15.637	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.789	-0.864	16.628	0.871	0.871	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.055	-0.010	17.310	0.021	0.021	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.052	-0.028	17.071	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.046	0.014	10.939	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.007	12.563	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.011	-0.007	9.484	0.394	0.394	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.003	-0.006	9.045	-0.301	-0.301	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.036	0.020	8.462	0.418	0.418	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.034	0.005	7.786	-0.149	-0.149	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.000	0.008	7.903	-0.343	-0.343	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.006	-0.015	6.388	0.225	0.225	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.028	0.004	3.319	0.260	0.998	0.027	-0.137	-0.628	0.000
26	A	26	THR	0	-0.002	-0.015	5.455	-0.484	-0.484	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.058	-0.025	3.184	0.914	1.704	0.011	-0.163	-0.638	0.000
28	A	28	ASN	0	-0.041	-0.025	4.942	-1.384	-1.334	-0.001	-0.004	-0.046	0.000
29	A	29	GLY	0	0.012	0.001	7.638	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.004	0.000	10.717	0.093	0.093	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.008	-0.010	13.962	-0.120	-0.120	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.001	17.186	0.032	0.032	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.779	-0.873	20.275	0.188	0.188	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.863	-0.917	22.103	0.108	0.108	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.015	0.008	18.212	-0.053	-0.053	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.008	13.395	0.083	0.083	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.018	14.095	-0.147	-0.147	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.015	-0.001	8.953	0.262	0.262	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.038	0.024	6.020	-0.236	-0.236	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.861	0.905	7.112	1.156	1.156	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.065	-0.040	2.547	-8.875	-3.849	3.256	-1.773	-6.508	-0.009
42	A	42	VAL	0	0.035	0.011	2.689	-5.629	-3.776	0.415	-0.828	-1.440	-0.013
43	A	43	ILE	0	-0.056	-0.034	4.906	0.003	0.137	-0.001	-0.006	-0.128	0.000
44	A	44	CYS	0	-0.085	-0.032	2.750	0.593	1.454	0.167	-0.226	-0.801	0.001
45	A	45	THR	0	0.002	-0.026	2.790	-5.153	-2.851	0.480	-1.198	-1.583	-0.015
46	A	46	SER	0	0.020	-0.024	2.153	-2.744	-0.925	3.409	-2.303	-2.925	0.004
47	A	47	GLU	-1	-0.973	-0.977	2.887	0.992	-0.987	0.121	2.227	-0.368	0.000
48	A	48	ASP	-1	-0.788	-0.870	5.146	-2.507	-2.507	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.034	-0.004	2.550	-7.173	-5.231	11.780	-2.794	-10.929	0.024
50	A	50	LEU	0	-0.026	-0.004	4.758	-0.375	-0.140	-0.001	-0.008	-0.226	0.000
51	A	51	ASN	0	-0.064	-0.041	6.898	0.083	0.083	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.015	0.040	6.151	0.065	0.065	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.002	-0.015	9.354	0.091	0.091	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.013	-0.029	4.699	-0.273	-0.098	-0.001	-0.005	-0.170	0.000
55	A	55	GLU	-1	-0.819	-0.893	10.850	-0.709	-0.709	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.846	-0.917	14.164	-0.785	-0.785	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.056	-0.041	7.822	0.047	0.047	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.019	11.420	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.026	0.031	12.680	0.108	0.108	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.841	0.926	13.534	0.875	0.875	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.884	0.968	8.571	1.793	1.793	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.002	14.298	0.089	0.089	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.017	16.016	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.030	0.031	17.113	0.036	0.036	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.016	13.394	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.015	0.015	10.239	-0.081	-0.081	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.007	0.018	13.294	0.085	0.085	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.022	0.015	13.248	0.116	0.116	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.053	-0.030	14.037	-0.112	-0.112	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.059	0.030	14.605	0.138	0.138	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.026	0.017	16.297	-0.070	-0.070	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.009	-0.013	17.432	0.038	0.038	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.015	0.000	20.044	-0.052	-0.052	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.040	0.038	17.147	0.023	0.023	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.016	17.718	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.921	0.973	19.741	-0.049	-0.049	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.025	0.017	16.718	0.013	0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.041	-0.026	20.060	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.005	-0.006	20.274	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.043	-0.011	14.800	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.008	0.003	16.373	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.021	0.028	12.103	-0.097	-0.097	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.024	0.024	13.893	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.038	-0.014	12.606	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.004	0.017	7.195	-0.189	-0.189	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.007	0.011	8.263	-0.168	-0.168	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	-0.014	9.461	-0.102	-0.102	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.907	0.959	12.782	0.260	0.260	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.009	-0.003	12.707	-0.083	-0.083	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.842	0.923	16.843	0.046	0.046	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.011	-0.004	18.791	-0.031	-0.031	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.890	-0.947	21.728	0.091	0.091	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.035	-0.020	23.614	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.010	-0.004	23.232	0.016	0.016	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.006	0.014	19.848	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.013	0.011	22.929	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.875	0.934	21.290	-0.496	-0.496	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.005	0.016	22.631	0.047	0.047	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.014	0.010	21.975	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.969	0.979	24.944	-0.251	-0.251	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.047	-0.041	21.894	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.933	0.955	23.440	-0.292	-0.292	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.010	0.009	18.856	0.065	0.065	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.018	-0.015	20.178	-0.044	-0.044	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.840	0.906	14.183	-0.073	-0.073	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.018	18.064	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.023	0.001	19.526	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.022	-0.005	19.317	0.047	0.047	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.022	0.017	21.068	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.035	-0.018	22.219	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.023	-0.035	21.377	0.051	0.051	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.013	0.002	14.627	-0.041	-0.041	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.033	0.021	18.323	0.022	0.022	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.003	0.005	11.763	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.005	0.011	13.570	-0.075	-0.075	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.023	0.028	9.887	0.217	0.217	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.026	-0.001	8.800	-0.566	-0.566	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	-0.007	5.996	1.137	1.137	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.003	7.160	-0.364	-0.364	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.025	0.014	8.903	-0.390	-0.390	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.074	-0.025	10.930	-0.306	-0.306	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.006	-0.007	11.750	0.296	0.296	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.051	-0.023	11.650	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.004	13.624	-0.170	-0.170	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.026	-0.012	14.363	0.148	0.148	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.010	11.051	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.007	0.008	17.336	0.094	0.094	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.027	0.007	15.651	0.097	0.097	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.051	0.027	18.233	-0.087	-0.087	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.013	0.029	14.059	0.090	0.090	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.722	0.814	17.277	-0.646	-0.646	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.058	0.029	18.483	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.029	0.013	16.290	0.025	0.025	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.006	-0.019	14.293	-0.034	-0.034	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.025	-0.009	11.640	0.059	0.059	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.014	-0.010	11.808	-0.118	-0.118	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.933	13.019	-0.469	-0.469	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.016	0.010	11.790	-0.116	-0.116	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.007	-0.006	11.368	-0.190	-0.190	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.026	-0.010	6.055	-0.042	-0.042	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.075	0.054	6.306	-0.207	-0.207	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.039	0.013	2.608	-3.802	-1.008	1.007	-1.235	-2.567	-0.007
143	A	143	GLY	0	0.046	0.023	2.005	-3.066	-6.025	7.855	-1.891	-3.005	0.009
144	A	144	SER	0	0.006	0.002	3.168	-0.949	-1.882	0.463	1.664	-1.193	0.001
145	A	145	CYS	0	-0.025	-0.002	2.044	-7.172	-14.035	16.479	-3.725	-5.891	0.016
146	A	146	GLY	0	0.048	0.009	3.789	-1.534	-1.343	0.021	-0.006	-0.207	0.001
147	A	147	SER	0	-0.050	-0.015	6.760	-0.809	-0.809	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.006	-0.019	8.798	-0.078	-0.078	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.024	12.153	0.052	0.052	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.035	15.087	-0.128	-0.128	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.015	-0.017	18.624	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.041	-0.009	22.309	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.901	-0.943	24.997	0.291	0.291	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.025	-0.002	28.678	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.854	-0.928	28.889	0.304	0.304	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.036	-0.001	26.074	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.007	-0.001	20.270	0.015	0.015	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.017	-0.004	22.531	-0.049	-0.049	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.050	0.020	16.675	0.052	0.052	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.009	0.006	17.543	-0.075	-0.075	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.017	0.015	9.660	-0.241	-0.241	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.036	9.392	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.018	0.018	5.036	-1.336	-1.336	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.032	-0.027	3.793	-0.760	-0.436	0.001	-0.032	-0.293	0.000
165	A	165	MET	0	0.007	0.009	2.339	-4.959	-3.399	5.822	-1.693	-5.689	0.002
166	A	166	GLU	-1	-0.856	-0.915	4.206	1.345	1.864	0.001	-0.090	-0.430	0.000
167	A	167	LEU	0	-0.027	-0.006	5.908	-0.659	-0.659	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.018	-0.007	6.925	0.138	0.138	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.044	-0.029	9.415	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.023	0.026	10.451	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.031	0.006	11.312	0.093	0.093	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.025	-0.036	7.384	0.128	0.128	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.014	7.199	-0.586	-0.586	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.036	0.007	7.226	0.614	0.614	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.003	7.958	-0.284	-0.284	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.724	-0.828	10.555	0.332	0.332	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.014	-0.017	12.970	-0.030	-0.030	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.935	-0.935	15.200	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.014	0.010	11.240	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.028	-0.029	10.795	-0.234	-0.234	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.039	0.004	4.450	0.005	0.105	-0.001	-0.005	-0.094	0.000
182	A	182	TYR	0	-0.030	-0.009	10.589	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.051	0.022	11.705	0.029	0.029	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.027	-0.009	12.004	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.025	0.003	6.974	-0.091	-0.091	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.029	0.024	5.637	0.062	0.062	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.700	-0.809	2.801	-3.645	-2.589	0.306	-0.410	-0.952	-0.001
188	A	188	ARG	1	0.891	0.941	2.695	1.144	2.278	0.805	-0.295	-1.643	-0.004
189	A	189	GLN	0	0.005	0.009	2.285	-8.555	-4.568	2.958	-2.306	-4.639	-0.014
190	A	190	THR	0	0.004	-0.006	2.852	2.024	0.777	0.193	1.377	-0.323	0.001
191	A	191	ALA	0	-0.013	-0.005	6.302	0.085	0.085	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.005	4.128	0.504	0.646	0.000	-0.008	-0.133	0.000
193	A	193	ALA	0	0.006	0.007	9.411	0.152	0.152	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.012	12.251	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.008	0.003	13.905	-0.052	-0.052	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.014	-0.005	17.290	0.053	0.053	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.824	-0.889	19.089	0.550	0.550	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.029	-0.029	20.634	0.005	0.005	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.017	-0.013	23.424	0.046	0.046	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.017	-0.004	22.652	-0.038	-0.038	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.006	-0.027	26.814	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.024	0.005	29.211	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.007	25.801	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.008	0.018	29.570	0.003	0.003	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.006	31.425	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.020	0.020	31.839	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.024	-0.017	30.629	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.004	32.758	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.006	-0.030	36.090	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.012	33.959	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.013	35.821	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.026	-0.005	37.144	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.049	-0.021	38.213	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.050	-0.037	36.556	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.003	0.012	39.698	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.783	-0.853	37.646	0.240	0.240	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.989	0.976	40.490	-0.162	-0.162	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.052	-0.036	38.255	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.027	0.016	38.790	-0.008	-0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.015	0.035	42.207	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.008	-0.004	44.271	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.915	0.948	47.133	-0.109	-0.109	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.005	46.397	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.048	-0.012	46.145	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.044	-0.039	41.679	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.002	-0.006	43.653	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.081	0.037	37.665	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.039	-0.016	38.994	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.839	-0.894	39.759	0.105	0.105	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.029	0.012	34.556	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.021	-0.011	35.149	0.017	0.017	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.029	-0.001	35.222	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.025	-0.010	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.008	-0.003	32.335	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.016	0.005	31.370	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.904	0.973	31.281	-0.116	-0.116	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.056	-0.047	31.496	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.015	0.009	26.242	0.012	0.012	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.048	0.021	26.993	0.035	0.035	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.843	-0.873	25.308	0.196	0.196	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.033	-0.005	28.400	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.003	31.204	0.010	0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.036	-0.006	32.427	-0.017	-0.017	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.024	35.095	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.855	-0.919	33.595	0.138	0.138	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.006	29.338	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.007	34.312	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.845	-0.913	37.720	0.137	0.137	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.033	-0.006	31.786	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.018	0.002	34.666	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.036	37.471	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.006	-0.009	38.650	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.036	0.030	35.193	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.043	-0.025	39.881	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.032	-0.023	42.744	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.018	40.415	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.044	-0.045	41.413	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.017	0.031	44.541	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.009	0.016	43.391	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.050	0.043	44.040	0.007	0.007	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.033	39.055	0.003	0.003	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.010	-0.013	41.165	0.005	0.005	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.752	-0.837	43.021	0.125	0.125	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.014	0.022	39.007	0.002	0.002	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.045	-0.024	38.883	0.009	0.009	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.014	0.018	39.906	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.020	-0.022	41.137	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.003	-0.004	34.082	0.004	0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.868	0.939	37.907	-0.111	-0.111	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.936	39.411	0.127	0.127	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.026	-0.004	36.852	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.050	-0.012	33.159	0.005	0.005	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.049	-0.017	36.611	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.071	-0.038	39.500	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.023	0.024	36.736	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.002	-0.005	33.836	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.070	-0.032	38.239	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.053	0.031	37.715	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.860	0.964	38.672	-0.167	-0.167	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.026	0.004	34.469	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.037	0.002	34.468	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.006	32.819	0.020	0.020	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.010	0.008	31.893	0.027	0.027	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.029	-0.025	28.440	0.012	0.012	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.020	-0.012	30.546	-0.027	-0.027	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.049	-0.011	26.126	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.021	-0.018	30.527	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.763	-0.810	25.862	0.507	0.507	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.728	-0.820	24.483	0.441	0.441	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.749	-0.834	20.182	0.783	0.783	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	-0.005	24.391	0.041	0.041	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.020	0.015	26.137	-0.040	-0.040	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.004	28.774	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.007	0.005	29.407	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.743	-0.817	26.267	0.478	0.478	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.015	0.007	29.367	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.029	0.015	32.461	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.879	0.938	25.985	-0.440	-0.440	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.014	-0.030	28.588	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.070	-0.039	32.290	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.017	-0.004	35.405	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.003	34.220	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.018	32.235	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.031	-0.013	31.492	0.020	0.020	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.054	-0.034	28.400	-0.003	-0.003	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.846	-0.893	29.768	0.341	0.341	0.000	0.000	0.000	0.000
307	A	505	HOH	0	0.003	-0.023	24.081	0.009	0.009	0.000	0.000	0.000	0.000
308	A	511	HOH	0	-0.004	0.002	44.816	0.003	0.003	0.000	0.000	0.000	0.000
309	A	512	HOH	0	-0.020	-0.018	23.721	-0.019	-0.019	0.000	0.000	0.000	0.000
310	A	513	HOH	0	-0.013	-0.015	21.550	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	514	HOH	0	-0.051	-0.049	16.987	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	521	HOH	0	-0.043	-0.049	17.747	0.050	0.050	0.000	0.000	0.000	0.000
313	A	528	HOH	0	-0.051	-0.045	15.827	0.017	0.017	0.000	0.000	0.000	0.000
314	A	529	HOH	0	-0.029	-0.028	41.831	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	530	HOH	0	-0.018	-0.025	36.679	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	532	HOH	0	-0.042	-0.044	26.514	-0.006	-0.006	0.000	0.000	0.000	0.000
317	A	534	HOH	0	-0.046	-0.035	46.372	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	537	HOH	0	-0.008	-0.025	11.698	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	538	HOH	0	-0.020	-0.016	25.846	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	541	HOH	0	-0.050	-0.049	19.917	-0.036	-0.036	0.000	0.000	0.000	0.000
321	A	546	HOH	0	0.026	0.000	20.762	0.013	0.013	0.000	0.000	0.000	0.000
322	A	553	HOH	0	0.005	-0.002	42.811	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	556	HOH	0	0.002	-0.010	27.395	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	557	HOH	0	-0.023	-0.028	48.366	0.002	0.002	0.000	0.000	0.000	0.000
325	A	558	HOH	0	-0.008	-0.005	10.148	0.116	0.116	0.000	0.000	0.000	0.000
326	A	559	HOH	0	-0.056	-0.051	21.602	0.004	0.004	0.000	0.000	0.000	0.000
327	A	560	HOH	0	-0.004	-0.003	21.536	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	561	HOH	0	0.012	0.002	19.753	0.002	0.002	0.000	0.000	0.000	0.000
329	A	566	HOH	0	-0.012	-0.016	13.964	0.009	0.009	0.000	0.000	0.000	0.000
330	A	568	HOH	0	-0.028	-0.023	10.313	-0.025	-0.025	0.000	0.000	0.000	0.000
331	A	576	HOH	0	-0.007	-0.010	11.854	0.016	0.016	0.000	0.000	0.000	0.000
332	A	579	HOH	0	-0.003	-0.009	13.001	0.019	0.019	0.000	0.000	0.000	0.000
333	A	580	HOH	0	-0.007	-0.009	29.606	0.000	0.000	0.000	0.000	0.000	0.000
334	A	585	HOH	0	0.001	0.003	23.939	0.002	0.002	0.000	0.000	0.000	0.000
335	A	586	HOH	0	-0.003	-0.008	15.934	0.018	0.018	0.000	0.000	0.000	0.000
336	A	588	HOH	0	-0.014	-0.021	16.922	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	590	HOH	0	0.016	0.001	17.347	-0.015	-0.015	0.000	0.000	0.000	0.000
338	A	591	HOH	0	-0.064	-0.048	20.769	-0.019	-0.019	0.000	0.000	0.000	0.000
339	A	592	HOH	0	-0.020	-0.017	4.836	-0.517	-0.517	0.000	0.000	0.000	0.000
340	A	593	HOH	0	-0.032	-0.023	13.564	0.015	0.015	0.000	0.000	0.000	0.000
341	A	598	HOH	0	-0.010	-0.001	34.163	0.005	0.005	0.000	0.000	0.000	0.000
342	A	601	HOH	0	-0.024	-0.047	28.589	0.014	0.014	0.000	0.000	0.000	0.000
343	A	607	HOH	0	0.021	0.002	8.876	-0.043	-0.043	0.000	0.000	0.000	0.000
344	A	609	HOH	0	-0.055	-0.041	18.562	0.009	0.009	0.000	0.000	0.000	0.000
345	A	610	HOH	0	-0.016	-0.013	47.245	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	612	HOH	0	0.022	0.003	17.762	0.012	0.012	0.000	0.000	0.000	0.000
347	A	615	HOH	0	-0.040	-0.017	27.166	-0.012	-0.012	0.000	0.000	0.000	0.000
348	A	620	HOH	0	-0.022	-0.010	18.289	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	621	HOH	0	0.055	0.042	45.092	0.000	0.000	0.000	0.000	0.000	0.000
350	A	622	HOH	0	-0.025	-0.037	24.617	0.013	0.013	0.000	0.000	0.000	0.000
351	A	623	HOH	0	-0.053	-0.040	36.723	0.007	0.007	0.000	0.000	0.000	0.000
352	A	626	HOH	0	-0.027	-0.028	40.635	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	627	HOH	0	-0.011	-0.008	24.925	-0.019	-0.019	0.000	0.000	0.000	0.000
354	A	628	HOH	0	-0.019	-0.010	27.172	-0.005	-0.005	0.000	0.000	0.000	0.000
355	A	631	HOH	0	0.011	0.001	43.575	0.003	0.003	0.000	0.000	0.000	0.000
356	A	632	HOH	0	-0.002	-0.006	17.861	-0.031	-0.031	0.000	0.000	0.000	0.000
357	A	633	HOH	0	-0.005	-0.010	21.139	0.004	0.004	0.000	0.000	0.000	0.000
358	A	637	HOH	0	-0.049	-0.041	12.373	-0.025	-0.025	0.000	0.000	0.000	0.000
359	A	640	HOH	0	0.001	-0.004	10.283	0.044	0.044	0.000	0.000	0.000	0.000
360	A	641	HOH	0	0.026	0.013	29.703	-0.008	-0.008	0.000	0.000	0.000	0.000
361	A	644	HOH	0	-0.056	-0.051	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	646	HOH	0	0.021	0.010	44.891	0.001	0.001	0.000	0.000	0.000	0.000
363	A	647	HOH	0	-0.018	-0.031	7.565	-0.104	-0.104	0.000	0.000	0.000	0.000
364	A	648	HOH	0	0.014	0.000	1.800	-9.636	-13.022	10.239	-3.556	-3.298	0.028
365	A	657	HOH	0	-0.015	-0.022	10.735	0.085	0.085	0.000	0.000	0.000	0.000
366	A	658	HOH	0	-0.039	-0.036	4.993	-0.309	-0.309	0.000	0.000	0.000	0.000
367	A	659	HOH	0	-0.054	-0.045	29.587	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	660	HOH	0	-0.021	-0.026	14.350	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	666	HOH	0	0.019	0.014	19.974	0.001	0.001	0.000	0.000	0.000	0.000
370	A	668	HOH	0	-0.053	-0.039	49.792	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	669	HOH	0	-0.008	-0.007	23.772	0.013	0.013	0.000	0.000	0.000	0.000
372	A	670	HOH	0	-0.009	-0.022	28.054	0.008	0.008	0.000	0.000	0.000	0.000
373	A	671	HOH	0	0.008	-0.003	37.344	0.004	0.004	0.000	0.000	0.000	0.000
374	A	672	HOH	0	0.033	0.020	22.382	0.016	0.016	0.000	0.000	0.000	0.000
375	A	675	HOH	0	0.022	0.012	15.388	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	678	HOH	0	0.025	0.009	29.987	0.009	0.009	0.000	0.000	0.000	0.000
377	A	682	HOH	0	-0.034	-0.026	41.200	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	686	HOH	0	-0.005	-0.002	21.480	0.006	0.006	0.000	0.000	0.000	0.000
379	A	688	HOH	0	-0.002	0.008	37.687	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	689	HOH	0	0.020	0.009	42.934	0.003	0.003	0.000	0.000	0.000	0.000
381	A	692	HOH	0	0.035	0.020	44.577	0.003	0.003	0.000	0.000	0.000	0.000
382	A	701	HOH	0	-0.040	-0.034	40.014	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	704	HOH	0	-0.014	-0.016	27.701	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	709	HOH	0	-0.019	-0.015	19.486	0.020	0.020	0.000	0.000	0.000	0.000
385	A	714	HOH	0	-0.019	-0.013	23.146	-0.009	-0.009	0.000	0.000	0.000	0.000
386	A	719	HOH	0	-0.002	-0.006	29.557	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	766	HOH	0	-0.054	-0.041	16.674	0.026	0.026	0.000	0.000	0.000	0.000
388	A	771	HOH	0	-0.020	-0.010	22.176	0.005	0.005	0.000	0.000	0.000	0.000
389	A	787	HOH	0	0.002	0.004	11.274	-0.046	-0.046	0.000	0.000	0.000	0.000
390	A	795	HOH	0	-0.013	-0.015	31.325	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #391(A:405:RNW )