FMO DATABASE

FMODB ID: YQLJ2

Calculation Name: 7LDL-B-Xray89

Preferred Name:

Target Type:

Ligand Name: n-[(2s)-1-({(2s)-1-hydroxy-3-[(3s)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1h-indole-2-carboxamide

ligand 3-letter code: XV4

PDB ID: 7LDL

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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	378
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4732262.257718
FMO2-HF: Nuclear repulsion	4603316.595044
FMO2-HF: Total energy	-128945.662673
FMO2-MP2: Total energy	-129308.263321

3D Structure

Snapshot

Ligand structure

XV4

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.
-165.326	-150.191	132.890	-49.257	-98.764	0.134

Interactive mode: IFIE and PIEDA for fragment #378(B:401:XV4 )

Summations of interaction energy for fragment #378(B:401:XV4 )

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.
-165.326	-150.191	132.89	-49.257	-98.764	-0.134

Interaction energy analysis for fragmet #378(B:401:XV4 )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.134 / q_NPA : -0.081

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	B	1	SER	0	0.002	0.041	34.692	-0.005	-0.005	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.042	-0.006	31.340	0.002	0.002	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.014	-0.009	25.796	0.014	0.014	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.917	0.957	23.204	-0.161	-0.161	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.930	0.974	17.600	-0.369	-0.369	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.031	-0.002	20.883	0.002	0.002	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.034	0.017	17.828	0.033	0.033	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.015	-0.010	19.547	-0.076	-0.076	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.012	-0.001	20.304	0.038	0.038	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.007	-0.027	18.208	0.009	0.009	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.031	0.024	19.962	0.044	0.044	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.868	0.921	22.490	-0.377	-0.377	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.045	0.034	16.380	-0.017	-0.017	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.788	-0.859	17.673	0.631	0.631	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.086	-0.031	18.365	-0.004	-0.004	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.030	-0.021	18.104	-0.075	-0.075	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.034	0.019	11.937	0.023	0.023	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.024	-0.011	13.896	-0.138	-0.138	0.000	0.000	0.000	0.000
19	B	19	GLN	0	-0.011	-0.009	10.840	0.200	0.200	0.000	0.000	0.000	0.000
20	B	20	VAL	0	0.010	-0.002	10.681	-0.140	-0.140	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.008	0.004	10.138	0.065	0.065	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.035	0.004	11.049	0.009	0.009	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.020	0.015	11.566	-0.103	-0.103	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.005	-0.019	10.748	0.079	0.079	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.050	0.002	5.743	-0.164	-0.164	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.010	-0.022	7.052	0.127	0.127	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.069	-0.026	4.635	-0.273	-0.061	-0.001	-0.010	-0.201	0.000
28	B	28	ASN	0	-0.028	-0.015	6.576	-1.272	-1.272	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.029	0.010	8.926	0.044	0.044	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.003	0.000	11.793	0.023	0.023	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.032	-0.020	14.921	-0.097	-0.097	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.014	0.007	18.290	0.007	0.007	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.780	-0.872	21.314	0.307	0.307	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.824	-0.900	23.491	0.238	0.238	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.026	-0.005	18.244	-0.033	-0.033	0.000	0.000	0.000	0.000
36	B	36	VAL	0	0.003	-0.005	14.638	0.054	0.054	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.041	-0.028	13.949	-0.080	-0.080	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.002	-0.014	9.637	0.146	0.146	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.070	0.053	5.181	-0.188	-0.188	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.829	0.883	6.309	0.223	0.223	0.000	0.000	0.000	0.000
41	B	41	HIS	0	0.009	0.003	2.489	-4.295	-1.655	3.511	-1.379	-4.772	-0.006
42	B	42	VAL	0	-0.001	-0.007	4.581	-0.396	-0.242	-0.001	-0.008	-0.145	0.000
43	B	43	ILE	0	-0.040	-0.022	7.281	0.071	0.071	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.081	-0.016	4.751	0.011	0.096	0.000	-0.010	-0.074	0.000
45	B	45	THR	0	0.009	-0.019	6.860	-0.023	-0.023	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.015	-0.027	7.328	-0.102	-0.102	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.937	-0.962	7.375	-0.889	-0.889	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.781	-0.856	7.614	-0.668	-0.668	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.003	0.000	2.447	-1.238	0.045	0.609	-0.368	-1.524	0.000
50	B	50	LEU	0	0.018	0.031	3.799	-0.980	-0.589	0.006	-0.137	-0.261	-0.001
51	B	51	ASN	0	-0.071	-0.055	6.297	0.539	0.539	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.046	0.059	4.611	0.046	0.134	-0.001	-0.003	-0.084	0.000
53	B	53	ASN	0	0.046	0.033	7.777	0.083	0.083	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.046	-0.012	2.927	-0.452	0.151	0.060	-0.174	-0.489	0.000
55	B	55	GLU	-1	-0.910	-0.948	9.663	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.836	-0.903	13.148	-0.175	-0.175	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.057	-0.043	8.266	0.011	0.011	0.000	0.000	0.000	0.000
58	B	58	LEU	0	0.014	-0.006	12.263	0.013	0.013	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.001	0.023	13.727	0.032	0.032	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.792	0.893	14.714	0.231	0.231	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.864	0.954	12.004	0.317	0.317	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.040	0.019	16.713	0.029	0.029	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.044	0.022	18.327	-0.009	-0.009	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.007	-0.001	19.401	0.020	0.020	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.045	-0.014	15.975	-0.010	-0.010	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.044	0.027	12.320	-0.039	-0.039	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.028	-0.001	15.405	0.018	0.018	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.043	0.017	14.765	0.037	0.037	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.034	-0.016	15.514	-0.078	-0.078	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.037	0.030	16.267	0.088	0.088	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.012	0.004	17.697	-0.038	-0.038	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.025	-0.029	18.880	-0.004	-0.004	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.030	0.017	21.436	-0.024	-0.024	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.049	0.040	19.976	0.021	0.021	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.006	-0.005	19.232	-0.015	-0.015	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.878	0.940	21.103	-0.085	-0.085	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.027	0.022	18.465	0.016	0.016	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.063	-0.046	21.802	-0.028	-0.028	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.005	-0.013	21.871	-0.011	-0.011	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.025	0.005	16.586	0.002	0.002	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.010	0.011	16.818	-0.005	-0.005	0.000	0.000	0.000	0.000
82	B	82	MET	0	0.008	0.011	11.150	-0.011	-0.011	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.019	0.018	13.274	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.010	0.008	11.766	0.005	0.005	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.023	-0.007	6.402	-0.104	-0.104	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.009	0.010	7.618	-0.070	-0.070	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.030	-0.014	10.254	-0.067	-0.067	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.891	0.940	12.331	-0.180	-0.180	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.007	-0.022	14.012	-0.065	-0.065	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.832	0.926	17.516	-0.169	-0.169	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.013	-0.007	20.042	-0.023	-0.023	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.889	-0.942	22.919	0.149	0.149	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.036	-0.020	24.756	-0.011	-0.011	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.018	0.002	24.418	0.024	0.024	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.003	0.002	21.031	-0.054	-0.054	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.002	-0.007	24.362	0.004	0.004	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.904	0.969	22.605	-0.391	-0.391	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.013	0.022	23.677	0.050	0.050	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.022	0.001	22.877	-0.034	-0.034	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.966	0.972	25.744	-0.303	-0.303	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.054	-0.055	22.042	0.046	0.046	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.913	0.939	23.555	-0.447	-0.447	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.013	-0.008	18.875	0.069	0.069	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.007	-0.009	19.743	-0.058	-0.058	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.832	0.910	13.828	-0.505	-0.505	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.004	0.004	15.972	-0.061	-0.061	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.016	-0.005	19.039	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.030	0.001	19.023	0.042	0.042	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.023	0.022	19.395	-0.057	-0.057	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.004	0.023	20.188	0.011	0.011	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.018	-0.025	17.906	0.074	0.074	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.014	0.000	11.910	-0.029	-0.029	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.020	0.015	15.626	-0.020	-0.020	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.016	0.019	9.122	0.064	0.064	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.002	0.010	12.483	-0.201	-0.201	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.051	0.040	8.732	0.340	0.340	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.044	-0.016	9.269	-0.745	-0.745	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.004	-0.010	5.790	1.031	1.031	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.016	-0.013	8.324	-0.306	-0.306	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.024	0.016	10.317	-0.191	-0.191	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.066	-0.029	12.247	-0.090	-0.090	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.008	-0.023	12.866	0.167	0.167	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.034	-0.004	11.788	-0.214	-0.214	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.015	0.002	13.512	-0.201	-0.201	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.030	-0.015	13.435	0.238	0.238	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.018	-0.012	7.859	-0.153	-0.153	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.000	0.006	14.419	0.223	0.223	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.021	0.003	11.808	0.076	0.076	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.004	0.002	14.430	-0.050	-0.050	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.009	0.032	13.161	0.110	0.110	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.686	0.799	14.031	-0.541	-0.541	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.025	0.009	16.431	0.053	0.053	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.043	0.006	13.697	0.093	0.093	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.001	-0.010	14.118	0.026	0.026	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.003	0.002	10.486	0.106	0.106	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.006	-0.001	8.390	-0.141	-0.141	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.874	0.948	9.151	-0.181	-0.181	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.049	0.028	7.447	-0.039	-0.039	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.010	-0.004	6.326	-1.169	-1.169	0.000	0.000	0.000	0.000
140	B	140	PHE	0	0.009	0.014	2.745	-2.014	-0.421	0.755	-0.793	-1.555	0.008
141	B	141	LEU	0	0.041	0.035	2.453	-9.065	-7.252	1.317	-1.071	-2.059	-0.008
142	B	142	ASN	0	0.032	0.004	2.564	-1.782	3.080	1.488	-1.957	-4.393	-0.007
143	B	143	GLY	0	0.026	0.022	1.978	2.300	2.915	1.062	-0.430	-1.248	0.001
144	B	144	SER	0	0.019	0.015	3.213	2.051	3.193	0.052	-0.353	-0.842	0.001
145	B	145	CYS	0	0.003	0.034	1.995	-6.030	-15.259	21.556	-5.235	-7.092	0.009
146	B	146	GLY	0	0.037	-0.013	4.405	-1.498	-1.361	0.002	-0.081	-0.058	0.000
147	B	147	SER	0	-0.071	-0.027	7.489	-0.969	-0.969	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.006	-0.006	9.327	0.219	0.219	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.028	-0.027	12.133	0.069	0.069	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.047	-0.045	13.565	-0.161	-0.161	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.017	-0.005	17.347	-0.033	-0.033	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.012	0.002	20.698	0.006	0.006	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.806	-0.858	23.846	0.424	0.424	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.036	-0.025	27.294	-0.010	-0.010	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.827	-0.906	28.717	0.324	0.324	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.068	0.007	25.521	0.013	0.013	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.009	0.010	20.224	0.013	0.013	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.043	-0.036	21.910	-0.034	-0.034	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.031	0.010	16.677	0.056	0.056	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.042	0.020	15.556	-0.082	-0.082	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.022	0.014	6.721	-0.641	-0.641	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.016	0.019	8.970	-0.086	-0.086	0.000	0.000	0.000	0.000
163	B	163	HIS	0	-0.006	-0.007	1.798	-17.113	-20.160	9.395	-3.170	-3.178	0.040
164	B	164	HIS	0	-0.002	-0.018	3.078	-1.038	-0.223	0.074	-0.153	-0.735	0.000
165	B	165	MET	0	-0.022	0.000	2.402	-23.679	-17.443	12.719	-5.993	-12.962	-0.019
166	B	166	GLU	-1	-0.836	-0.901	1.901	-32.000	-28.979	16.409	-7.533	-11.896	-0.022
167	B	167	LEU	0	0.002	0.010	1.824	-12.533	-16.425	12.785	-4.001	-4.891	-0.045
168	B	168	PRO	0	0.011	-0.003	2.578	-4.657	-2.652	1.634	-0.898	-2.741	0.012
169	B	169	THR	0	-0.056	-0.026	3.561	-0.031	0.086	0.021	0.031	-0.169	0.000
170	B	170	GLY	0	0.024	0.025	5.566	0.361	0.361	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.030	0.010	6.905	0.494	0.494	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.052	-0.045	2.982	0.270	1.958	0.130	-0.653	-1.165	0.005
173	B	173	ALA	0	0.031	0.012	6.185	-1.123	-1.123	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.027	-0.002	6.560	0.863	0.863	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.025	-0.002	7.605	-0.329	-0.329	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.713	-0.829	10.217	0.817	0.817	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.000	-0.008	12.419	-0.010	-0.010	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.935	-0.937	14.571	0.317	0.317	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.002	0.006	10.603	-0.087	-0.087	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.023	0.011	10.154	-0.147	-0.147	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.035	0.005	4.297	-0.028	0.112	0.000	-0.012	-0.127	0.000
182	B	182	TYR	0	-0.049	-0.002	10.435	-0.169	-0.169	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.074	0.030	11.468	0.093	0.093	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.042	-0.015	12.574	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.017	0.001	7.513	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.020	0.011	6.573	-0.108	-0.108	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.720	-0.806	2.149	-1.725	-1.260	2.197	-0.749	-1.913	0.000
188	B	188	ARG	1	0.888	0.939	2.524	-1.057	-0.514	2.434	0.022	-2.998	-0.013
189	B	189	GLN	0	0.028	-0.001	1.917	-23.906	-23.753	21.113	-6.824	-14.442	-0.040
190	B	190	THR	0	0.005	-0.007	2.605	-0.933	1.305	2.438	-0.267	-4.410	-0.006
191	B	191	ALA	0	0.011	0.023	2.412	-3.956	-0.423	2.895	-0.673	-5.755	0.010
192	B	192	GLN	0	-0.034	-0.018	3.732	-2.693	-2.543	0.143	0.614	-0.906	0.004
193	B	193	ALA	0	0.025	0.000	6.752	-0.414	-0.414	0.000	0.000	0.000	0.000
194	B	194	ALA	0	-0.002	0.008	9.395	0.009	0.009	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.003	0.000	11.623	-0.067	-0.067	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.012	0.004	14.601	-0.020	-0.020	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.797	-0.890	15.621	0.375	0.375	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.018	-0.016	17.526	-0.037	-0.037	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.027	-0.006	20.912	0.023	0.023	0.000	0.000	0.000	0.000
200	B	200	ILE	0	0.006	0.016	19.296	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.009	-0.039	23.711	-0.009	-0.009	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.029	0.008	26.362	-0.013	-0.013	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.006	0.004	21.873	-0.019	-0.019	0.000	0.000	0.000	0.000
204	B	204	VAL	0	0.003	0.024	25.416	-0.008	-0.008	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.009	0.001	27.195	-0.015	-0.015	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.017	0.018	27.837	-0.010	-0.010	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.011	-0.001	26.323	-0.012	-0.012	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.016	0.003	28.548	-0.014	-0.014	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.005	-0.026	31.795	-0.010	-0.010	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.020	0.008	29.708	-0.006	-0.006	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.007	-0.007	31.520	-0.009	-0.009	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.010	0.016	32.934	-0.008	-0.008	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.027	0.002	34.054	-0.009	-0.009	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.067	-0.043	32.592	-0.006	-0.006	0.000	0.000	0.000	0.000
215	B	215	GLY	0	-0.006	0.004	35.540	-0.007	-0.007	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.829	-0.908	33.220	0.058	0.058	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.940	0.939	36.239	-0.076	-0.076	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.063	-0.036	32.959	-0.004	-0.004	0.000	0.000	0.000	0.000
219	B	219	PHE	0	-0.008	-0.008	34.184	-0.005	-0.005	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.004	0.016	37.355	0.003	0.003	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.007	-0.005	39.857	-0.006	-0.006	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.944	0.977	42.673	-0.041	-0.041	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.053	-0.019	43.256	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.060	-0.004	42.650	0.004	0.004	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.056	-0.030	39.029	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.004	-0.019	42.193	0.007	0.007	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.078	0.023	35.607	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.008	-0.003	37.486	0.009	0.009	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.795	-0.868	37.887	0.082	0.082	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.073	-0.027	32.248	-0.005	-0.005	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.050	0.010	33.690	0.005	0.005	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.028	-0.003	33.221	0.002	0.002	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.014	-0.010	33.472	-0.002	-0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.028	0.017	30.328	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.045	0.021	28.762	0.004	0.004	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.873	0.966	28.216	-0.046	-0.046	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.025	-0.028	27.562	-0.013	-0.013	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.050	-0.037	20.746	0.009	0.009	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.009	-0.011	24.070	0.019	0.019	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.883	-0.897	23.918	0.271	0.271	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.019	0.020	26.911	-0.016	-0.016	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.027	-0.007	29.749	0.017	0.017	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.030	-0.003	31.372	-0.012	-0.012	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.018	-0.020	33.773	-0.006	-0.006	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.812	-0.886	32.428	0.199	0.199	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.010	0.001	27.665	-0.011	-0.011	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.031	-0.019	32.157	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.825	-0.907	35.455	0.155	0.155	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.033	-0.010	30.031	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.032	-0.002	30.861	0.007	0.007	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.025	0.024	34.164	-0.011	-0.011	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.006	-0.014	35.360	-0.009	-0.009	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.017	0.017	31.244	-0.008	-0.008	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.050	-0.036	35.941	-0.012	-0.012	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.011	-0.014	38.551	-0.009	-0.009	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.042	-0.018	36.510	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.051	-0.046	37.306	-0.009	-0.009	0.000	0.000	0.000	0.000
258	B	258	GLY	0	-0.011	0.010	40.469	-0.008	-0.008	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.045	-0.005	39.237	-0.006	-0.006	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.070	0.058	39.885	0.010	0.010	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.059	0.023	35.528	-0.003	-0.003	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.013	-0.008	37.491	0.001	0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.760	-0.834	39.723	0.082	0.082	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.012	0.011	34.860	-0.008	-0.008	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.082	-0.033	35.461	0.001	0.001	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.007	0.006	36.539	-0.004	-0.004	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.010	-0.006	36.781	-0.009	-0.009	0.000	0.000	0.000	0.000
268	B	268	LEU	0	0.002	0.006	30.038	-0.006	-0.006	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.859	0.929	33.706	-0.087	-0.087	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.853	-0.940	35.611	0.046	0.046	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.010	0.001	32.052	-0.009	-0.009	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.032	-0.006	29.108	-0.010	-0.010	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.110	-0.049	32.126	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.070	-0.035	34.787	-0.012	-0.012	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.023	0.024	31.930	-0.010	-0.010	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.004	-0.008	28.733	0.006	0.006	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.092	-0.038	32.889	-0.005	-0.005	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.046	0.027	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.907	0.970	33.197	-0.023	-0.023	0.000	0.000	0.000	0.000
280	B	280	THR	0	-0.004	-0.010	28.947	-0.004	-0.004	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.016	0.006	29.329	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.003	0.011	28.335	0.005	0.005	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.041	-0.009	27.337	0.008	0.008	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.026	-0.029	23.451	-0.027	-0.027	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.016	-0.007	25.349	0.003	0.003	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.055	-0.026	21.293	-0.013	-0.013	0.000	0.000	0.000	0.000
287	B	287	LEU	0	0.008	-0.009	25.090	0.017	0.017	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.798	-0.839	21.278	0.164	0.164	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.755	-0.842	20.279	0.300	0.300	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.774	-0.877	15.924	0.614	0.614	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.022	-0.009	20.228	0.046	0.046	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.026	-0.010	22.528	-0.038	-0.038	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.054	0.006	24.963	-0.012	-0.012	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.026	0.014	26.910	-0.015	-0.015	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.716	-0.791	22.502	0.460	0.460	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.008	0.001	25.918	-0.014	-0.014	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.038	0.014	28.768	-0.014	-0.014	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.838	0.947	23.406	-0.428	-0.428	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.010	-0.021	25.158	-0.034	-0.034	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.074	-0.036	29.259	-0.019	-0.019	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.055	-0.047	32.372	-0.015	-0.015	0.000	0.000	0.000	0.000
302	B	302	GLY	0	0.010	0.019	31.916	-0.006	-0.006	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.024	-0.002	30.474	-0.004	-0.004	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.037	-0.018	29.912	0.017	0.017	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.048	-0.039	26.124	0.010	0.010	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.827	-0.889	29.124	0.314	0.314	0.000	0.000	0.000	0.000
307	B	503	HOH	0	-0.016	-0.030	12.262	0.042	0.042	0.000	0.000	0.000	0.000
308	B	504	HOH	0	-0.011	-0.003	21.808	0.002	0.002	0.000	0.000	0.000	0.000
309	B	508	HOH	0	-0.044	-0.036	19.853	0.007	0.007	0.000	0.000	0.000	0.000
310	B	511	HOH	0	-0.044	-0.050	25.445	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	512	HOH	0	-0.044	-0.038	16.452	-0.017	-0.017	0.000	0.000	0.000	0.000
312	B	513	HOH	0	-0.006	-0.008	8.631	0.018	0.018	0.000	0.000	0.000	0.000
313	B	514	HOH	0	-0.002	-0.017	13.033	0.019	0.019	0.000	0.000	0.000	0.000
314	B	515	HOH	0	-0.002	-0.005	6.890	0.326	0.326	0.000	0.000	0.000	0.000
315	B	516	HOH	0	-0.028	-0.039	17.606	0.005	0.005	0.000	0.000	0.000	0.000
316	B	518	HOH	0	-0.010	-0.012	18.356	0.000	0.000	0.000	0.000	0.000	0.000
317	B	519	HOH	0	-0.009	-0.032	19.885	0.027	0.027	0.000	0.000	0.000	0.000
318	B	520	HOH	0	-0.063	-0.056	22.512	-0.004	-0.004	0.000	0.000	0.000	0.000
319	B	522	HOH	0	-0.025	-0.021	13.407	-0.056	-0.056	0.000	0.000	0.000	0.000
320	B	523	HOH	0	-0.014	-0.022	22.991	-0.008	-0.008	0.000	0.000	0.000	0.000
321	B	524	HOH	0	-0.031	-0.026	28.171	-0.009	-0.009	0.000	0.000	0.000	0.000
322	B	525	HOH	0	-0.010	-0.019	16.273	-0.021	-0.021	0.000	0.000	0.000	0.000
323	B	526	HOH	0	0.005	-0.012	2.718	-1.851	-0.107	1.078	-0.956	-1.866	0.003
324	B	527	HOH	0	-0.006	-0.009	7.749	0.095	0.095	0.000	0.000	0.000	0.000
325	B	528	HOH	0	-0.017	-0.043	24.350	0.014	0.014	0.000	0.000	0.000	0.000
326	B	531	HOH	0	-0.019	-0.027	10.403	0.140	0.140	0.000	0.000	0.000	0.000
327	B	532	HOH	0	-0.015	-0.023	32.930	-0.006	-0.006	0.000	0.000	0.000	0.000
328	B	533	HOH	0	-0.027	-0.035	44.081	0.003	0.003	0.000	0.000	0.000	0.000
329	B	534	HOH	0	-0.025	-0.017	20.999	-0.010	-0.010	0.000	0.000	0.000	0.000
330	B	535	HOH	0	-0.030	-0.036	13.710	0.020	0.020	0.000	0.000	0.000	0.000
331	B	536	HOH	0	-0.035	-0.032	7.687	0.210	0.210	0.000	0.000	0.000	0.000
332	B	538	HOH	0	-0.013	-0.019	23.823	-0.011	-0.011	0.000	0.000	0.000	0.000
333	B	539	HOH	0	0.040	0.018	21.775	0.009	0.009	0.000	0.000	0.000	0.000
334	B	540	HOH	0	-0.032	-0.027	31.920	0.001	0.001	0.000	0.000	0.000	0.000
335	B	544	HOH	0	0.018	-0.019	6.549	0.054	0.054	0.000	0.000	0.000	0.000
336	B	545	HOH	0	-0.009	-0.049	37.161	-0.004	-0.004	0.000	0.000	0.000	0.000
337	B	546	HOH	0	-0.045	-0.031	12.632	-0.012	-0.012	0.000	0.000	0.000	0.000
338	B	547	HOH	0	-0.028	-0.018	23.273	-0.006	-0.006	0.000	0.000	0.000	0.000
339	B	548	HOH	0	-0.021	-0.019	13.548	-0.029	-0.029	0.000	0.000	0.000	0.000
340	B	549	HOH	0	-0.008	-0.012	6.013	-0.139	-0.139	0.000	0.000	0.000	0.000
341	B	551	HOH	0	-0.010	-0.011	39.511	-0.002	-0.002	0.000	0.000	0.000	0.000
342	B	552	HOH	0	-0.010	-0.008	20.219	0.015	0.015	0.000	0.000	0.000	0.000
343	B	553	HOH	0	0.015	0.004	1.707	-8.104	-16.522	16.463	-5.278	-2.766	-0.052
344	B	554	HOH	0	-0.033	-0.030	23.250	-0.007	-0.007	0.000	0.000	0.000	0.000
345	B	555	HOH	0	0.017	0.001	17.242	0.025	0.025	0.000	0.000	0.000	0.000
346	B	557	HOH	0	-0.012	-0.008	21.475	-0.027	-0.027	0.000	0.000	0.000	0.000
347	B	558	HOH	0	0.021	0.006	10.430	0.034	0.034	0.000	0.000	0.000	0.000
348	B	559	HOH	0	-0.032	-0.031	10.299	0.015	0.015	0.000	0.000	0.000	0.000
349	B	562	HOH	0	-0.057	-0.047	22.080	-0.006	-0.006	0.000	0.000	0.000	0.000
350	B	563	HOH	0	-0.046	-0.035	13.707	0.003	0.003	0.000	0.000	0.000	0.000
351	B	564	HOH	0	-0.054	-0.031	35.012	-0.005	-0.005	0.000	0.000	0.000	0.000
352	B	566	HOH	0	-0.033	-0.029	14.637	-0.006	-0.006	0.000	0.000	0.000	0.000
353	B	567	HOH	0	0.026	0.017	17.100	0.000	0.000	0.000	0.000	0.000	0.000
354	B	569	HOH	0	0.016	-0.002	26.348	-0.012	-0.012	0.000	0.000	0.000	0.000
355	B	570	HOH	0	0.010	0.007	21.233	-0.025	-0.025	0.000	0.000	0.000	0.000
356	B	572	HOH	0	-0.005	-0.006	23.769	-0.008	-0.008	0.000	0.000	0.000	0.000
357	B	573	HOH	0	0.031	0.017	23.438	0.011	0.011	0.000	0.000	0.000	0.000
358	B	574	HOH	0	0.032	0.020	24.895	0.005	0.005	0.000	0.000	0.000	0.000
359	B	575	HOH	0	-0.025	-0.022	42.446	0.001	0.001	0.000	0.000	0.000	0.000
360	B	576	HOH	0	-0.027	-0.036	20.612	0.012	0.012	0.000	0.000	0.000	0.000
361	B	577	HOH	0	-0.010	-0.011	16.004	-0.018	-0.018	0.000	0.000	0.000	0.000
362	B	578	HOH	0	0.004	-0.001	26.932	0.003	0.003	0.000	0.000	0.000	0.000
363	B	580	HOH	0	0.049	0.030	3.041	0.142	0.417	0.022	-0.099	-0.198	0.000
364	B	581	HOH	0	-0.001	0.000	17.568	0.035	0.035	0.000	0.000	0.000	0.000
365	B	582	HOH	0	0.018	0.008	26.768	-0.012	-0.012	0.000	0.000	0.000	0.000
366	B	586	HOH	0	0.002	-0.009	10.169	-0.034	-0.034	0.000	0.000	0.000	0.000
367	B	587	HOH	0	0.035	0.027	22.570	-0.018	-0.018	0.000	0.000	0.000	0.000
368	B	588	HOH	0	-0.016	-0.008	12.837	-0.007	-0.007	0.000	0.000	0.000	0.000
369	B	589	HOH	0	0.043	0.026	2.731	-3.418	-2.438	0.525	-0.656	-0.849	-0.008
370	B	590	HOH	0	0.005	-0.011	34.792	-0.004	-0.004	0.000	0.000	0.000	0.000
371	B	594	HOH	0	-0.032	-0.020	30.291	-0.006	-0.006	0.000	0.000	0.000	0.000
372	B	599	HOH	0	-0.020	-0.014	8.455	-0.028	-0.028	0.000	0.000	0.000	0.000
373	B	606	HOH	0	-0.013	-0.027	23.596	0.021	0.021	0.000	0.000	0.000	0.000
374	B	607	HOH	0	0.011	0.003	33.112	0.003	0.003	0.000	0.000	0.000	0.000
375	B	609	HOH	0	0.002	-0.007	25.529	-0.007	-0.007	0.000	0.000	0.000	0.000
376	B	613	HOH	0	-0.045	-0.029	36.144	-0.004	-0.004	0.000	0.000	0.000	0.000
377	B	614	HOH	0	-0.036	-0.028	16.736	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #378(B:401:XV4 )