FMO DATABASE

FMODB ID: 3QQGL

Calculation Name: 7DW0-AC-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7DW0

Chain ID: AC

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2022-02-03

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:

Apendix: None

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	510
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5305255.230187
FMO2-HF: Nuclear repulsion	5166933.686994
FMO2-HF: Total energy	-138321.543192
FMO2-MP2: Total energy	-138708.038665

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-20.943	-27.284	25.381	-11.861	-7.18	-0.03

Interaction energy analysis for fragmet #1(A:1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : 0.026

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	PHE	0	0.024	0.006	3.800	-1.511	0.421	-0.017	-1.067	-0.848	0.006
4	A	4	ARG	1	0.953	0.966	6.678	2.822	2.822	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.909	0.957	9.951	0.928	0.928	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	0.007	8.011	0.183	0.183	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.018	12.905	0.136	0.136	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.011	-0.017	15.053	-0.112	-0.112	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	-0.013	15.690	0.035	0.035	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.015	18.333	0.035	0.035	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.020	0.023	21.867	0.047	0.047	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.895	0.939	22.378	0.413	0.413	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.053	0.036	24.702	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.756	-0.826	23.890	-0.449	-0.449	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.058	-0.013	27.920	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.036	-0.023	29.786	0.026	0.026	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.037	0.020	29.911	0.010	0.010	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.008	0.011	32.799	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.014	0.021	36.447	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.017	-0.016	38.842	0.009	0.009	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.017	-0.006	41.643	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.038	-0.001	44.750	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.012	0.017	47.746	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.032	-0.031	48.693	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.023	0.014	43.772	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.007	0.003	41.036	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.019	-0.022	38.188	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.037	-0.017	34.246	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.037	0.008	36.292	0.008	0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.025	-0.010	30.798	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.030	-0.021	34.571	0.011	0.011	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.023	0.010	31.638	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.753	-0.860	35.677	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.785	-0.832	38.291	-0.132	-0.132	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.021	0.001	39.823	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.007	-0.006	38.371	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.006	-0.012	36.333	0.011	0.011	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	0.001	37.178	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.047	0.027	37.081	0.011	0.011	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.874	0.906	39.715	0.136	0.136	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.004	0.002	41.689	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.006	0.008	42.448	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.049	-0.022	44.112	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.044	-0.002	46.726	0.008	0.008	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.025	0.003	47.995	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.008	-0.003	48.888	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.867	-0.938	49.932	-0.111	-0.111	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.842	-0.909	50.692	-0.105	-0.105	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.046	-0.022	45.211	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.018	0.018	47.829	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.000	-0.012	49.692	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.038	0.058	47.856	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.004	-0.010	50.818	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.015	-0.026	45.134	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.831	-0.908	50.197	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.805	-0.873	52.446	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.058	-0.030	50.227	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.005	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.003	0.009	51.922	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.790	0.891	55.366	0.092	0.092	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.838	0.923	50.619	0.115	0.115	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.015	-0.015	53.977	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.041	0.014	50.910	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	HIS	0	-0.024	-0.011	50.631	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.018	-0.001	51.720	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.021	0.018	46.072	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	0.012	45.423	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.030	0.011	40.974	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	-0.005	41.325	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.042	0.021	37.973	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.020	0.011	37.453	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.005	0.003	38.024	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.024	0.007	41.058	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.022	0.023	42.304	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.009	-0.003	40.101	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.915	0.953	44.709	0.105	0.105	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.033	0.018	45.732	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.093	-0.058	48.033	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	0.003	48.760	0.006	0.006	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.018	47.312	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.003	0.002	46.711	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.009	0.023	45.298	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.062	0.056	41.159	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.052	-0.012	41.286	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.008	0.002	40.184	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.011	0.011	37.440	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.016	-0.014	40.838	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.849	0.928	41.030	0.123	0.123	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	0.003	42.507	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.894	0.949	43.225	0.109	0.109	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.017	0.001	41.943	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.848	-0.913	45.179	-0.116	-0.116	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.041	-0.017	41.631	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.024	0.003	39.970	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.021	0.018	33.706	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.010	36.307	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.863	0.927	31.222	0.232	0.232	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.013	0.007	31.105	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.015	0.009	27.694	0.006	0.006	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.890	0.911	28.009	0.209	0.209	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.049	-0.038	28.240	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.859	0.941	26.314	0.254	0.254	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.001	0.015	29.890	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	0.017	26.980	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.852	0.907	30.047	0.160	0.160	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.011	0.011	25.278	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.021	0.018	26.859	0.023	0.023	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.012	0.012	26.384	-0.029	-0.029	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.064	0.048	23.530	0.018	0.018	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.025	0.027	21.797	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.017	-0.033	17.701	0.013	0.013	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.007	20.761	0.029	0.029	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.019	0.018	18.694	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.021	0.016	20.919	0.061	0.061	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.004	23.160	-0.047	-0.047	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.051	0.046	25.278	0.040	0.040	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.059	-0.012	27.704	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.039	0.006	30.027	0.018	0.018	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.023	0.015	34.029	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.068	0.046	34.868	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.015	0.006	32.584	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.006	-0.014	27.237	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.052	-0.008	27.902	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.022	0.003	23.822	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.037	-0.016	19.047	0.029	0.029	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.008	19.075	-0.061	-0.061	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.024	0.011	16.247	0.068	0.068	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.031	-0.004	18.972	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.026	0.016	20.786	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.012	0.026	22.462	0.021	0.021	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.734	0.830	22.739	0.322	0.322	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.010	0.011	26.267	0.011	0.011	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.014	0.021	29.312	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	-0.003	30.758	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.013	0.014	30.662	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.003	-0.005	26.291	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.927	0.975	24.317	0.358	0.358	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.032	0.023	24.954	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.002	-0.011	25.929	0.010	0.010	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.023	-0.006	27.695	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.064	0.047	30.832	0.016	0.016	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.056	0.025	33.945	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.023	0.016	36.554	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.003	0.011	31.845	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.051	-0.003	33.230	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.079	0.020	34.778	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.073	-0.029	29.282	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.011	-0.008	27.888	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.041	-0.026	25.415	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.026	-0.030	21.221	0.031	0.031	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.011	20.226	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.042	-0.013	19.525	0.042	0.042	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.772	-0.860	19.423	-0.342	-0.342	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.020	-0.010	18.353	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.871	-0.898	21.048	-0.266	-0.266	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.026	0.005	23.783	0.013	0.013	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.010	0.009	24.058	-0.028	-0.028	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.006	-0.007	24.701	0.044	0.044	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.030	-0.007	25.828	-0.033	-0.033	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.032	0.017	26.055	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.019	27.928	0.015	0.015	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.015	0.026	29.790	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.004	-0.005	30.967	0.008	0.008	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.015	0.006	32.796	0.018	0.018	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.028	-0.017	35.477	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.798	-0.861	33.922	-0.259	-0.259	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.012	-0.010	35.044	0.017	0.017	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.045	0.029	36.581	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.060	-0.049	34.056	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.015	0.020	33.385	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	0.006	29.993	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.051	-0.041	30.096	0.002	0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.037	0.012	31.793	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.025	-0.002	33.316	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.036	-0.003	34.171	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.731	-0.825	32.476	-0.195	-0.195	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.015	30.979	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.784	-0.801	34.610	-0.162	-0.162	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.019	0.007	37.007	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.008	0.003	37.508	0.014	0.014	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.055	0.007	36.378	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.049	-0.005	30.253	0.010	0.010	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.089	0.044	34.494	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.024	0.017	36.221	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.043	-0.014	34.659	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.020	0.010	39.990	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.684	-0.790	41.234	-0.149	-0.149	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.878	0.931	42.627	0.121	0.121	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.045	0.049	43.569	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.031	0.000	44.769	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.000	0.008	44.217	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.022	0.027	40.875	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	-0.005	39.221	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.017	0.016	34.353	0.003	0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.022	0.024	36.418	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.002	-0.002	34.781	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.770	-0.861	28.226	-0.240	-0.240	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.010	0.005	28.988	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.003	22.994	-0.033	-0.033	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.035	0.000	22.062	0.025	0.025	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.031	21.616	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.003	19.996	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.017	0.020	17.923	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.004	0.019	16.686	-0.045	-0.045	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.012	-0.009	16.562	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.017	14.597	0.044	0.044	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.008	-0.005	12.091	0.070	0.070	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.001	11.752	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.013	-0.032	12.230	0.084	0.084	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.017	8.222	0.210	0.210	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.002	-0.003	7.348	0.027	0.027	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.004	0.016	8.122	0.308	0.308	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.004	5.197	0.540	0.540	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.057	-0.035	2.996	-2.235	-0.464	0.292	-0.907	-1.156	-0.008
215	A	215	GLY	0	0.000	0.009	4.859	0.038	0.082	-0.001	-0.001	-0.042	0.000
216	A	216	ASP	-1	-0.797	-0.878	7.319	-0.282	-0.282	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.929	0.935	9.786	-1.048	-1.048	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.066	-0.027	12.987	-0.021	-0.021	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.008	0.007	12.643	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.000	0.015	14.345	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.027	-0.010	18.153	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.992	0.996	21.748	-0.174	-0.174	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.044	-0.012	24.172	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.066	0.034	24.597	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.014	-0.005	26.175	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.015	28.279	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.084	0.034	27.380	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.010	0.009	29.756	-0.020	-0.020	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.799	-0.902	31.992	0.032	0.032	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.053	-0.026	24.543	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	0.015	29.136	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.028	0.012	30.778	-0.011	-0.011	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.006	29.171	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.013	-0.006	28.112	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.001	0.002	29.378	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.901	0.977	32.532	0.059	0.059	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.038	-0.028	28.348	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.023	-0.007	29.067	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.040	0.019	21.999	-0.025	-0.025	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.714	-0.782	26.510	-0.163	-0.163	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.010	0.031	27.622	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.013	-0.002	23.259	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	0.010	27.064	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.028	-0.009	26.786	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.763	-0.849	26.768	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.009	0.000	23.322	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.026	-0.012	22.211	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.779	-0.876	22.251	0.047	0.047	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.049	-0.011	19.500	0.010	0.010	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.006	0.007	17.063	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.045	0.038	17.878	0.049	0.049	0.000	0.000	0.000	0.000
252	A	252	PRO	0	0.007	0.009	16.162	0.062	0.062	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.065	0.043	11.541	0.095	0.095	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.042	-0.020	14.206	0.113	0.113	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.043	-0.026	16.882	0.068	0.068	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.036	-0.018	8.775	-0.160	-0.160	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.041	-0.039	11.108	0.170	0.170	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.014	0.008	13.592	0.043	0.043	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.042	-0.007	14.824	-0.024	-0.024	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.028	0.018	18.148	-0.042	-0.042	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.067	0.027	19.801	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.004	21.225	-0.015	-0.015	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.828	-0.866	21.095	0.279	0.279	0.000	0.000	0.000	0.000
264	A	264	MET	0	0.057	0.037	14.789	-0.015	-0.015	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.077	-0.046	19.901	-0.041	-0.041	0.000	0.000	0.000	0.000
266	A	266	ALA	0	-0.032	-0.009	22.915	-0.023	-0.023	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.004	-0.003	19.360	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.004	0.000	20.552	-0.024	-0.024	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.933	0.969	21.977	-0.058	-0.058	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.880	-0.935	23.570	0.050	0.050	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.054	-0.020	18.351	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.051	-0.011	22.864	-0.019	-0.019	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.041	-0.017	25.655	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.046	-0.026	25.709	0.012	0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.018	0.032	24.142	-0.004	-0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	0.003	17.441	0.025	0.025	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.076	-0.039	21.077	0.031	0.031	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.030	0.018	21.875	0.020	0.020	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.875	0.965	17.003	-0.087	-0.087	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.017	0.006	14.233	-0.052	-0.052	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.013	0.016	12.229	0.097	0.097	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.001	0.019	6.933	-0.151	-0.151	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.005	0.020	10.020	-0.212	-0.212	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.015	-0.010	12.278	0.061	0.061	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.036	0.004	15.414	0.065	0.065	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.040	-0.015	18.168	0.060	0.060	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.001	-0.001	17.733	-0.046	-0.046	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.709	-0.770	15.146	-0.584	-0.584	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.704	-0.796	17.225	-0.338	-0.338	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.762	-0.844	17.849	-0.451	-0.451	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.014	-0.007	12.231	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	0.010	15.576	0.064	0.064	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.031	-0.007	14.859	-0.077	-0.077	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.003	0.010	14.287	-0.019	-0.019	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.703	-0.782	13.449	-0.762	-0.762	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.006	0.000	9.475	-0.268	-0.268	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.000	0.001	9.330	-0.139	-0.139	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.876	0.953	10.047	1.076	1.076	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.056	-0.039	6.522	-0.714	-0.714	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.054	-0.014	5.186	-1.355	-1.355	0.000	0.000	0.000	0.000
301	A	301	NME	0	0.035	0.033	4.564	0.559	0.598	-0.001	-0.002	-0.037	0.000
302	C	300	ACE	0	0.005	-0.008	47.191	0.002	0.002	0.000	0.000	0.000	0.000
303	C	301	THR	0	-0.015	-0.018	41.240	-0.005	-0.005	0.000	0.000	0.000	0.000
304	C	302	PHE	0	0.025	0.016	43.948	0.005	0.005	0.000	0.000	0.000	0.000
305	C	303	THR	0	0.009	0.018	39.523	-0.006	-0.006	0.000	0.000	0.000	0.000
306	C	304	ARG	1	0.834	0.927	39.054	0.186	0.186	0.000	0.000	0.000	0.000
307	C	305	LEU	0	0.055	0.013	38.831	-0.011	-0.011	0.000	0.000	0.000	0.000
308	C	306	GLN	0	-0.047	0.001	34.335	-0.002	-0.002	0.000	0.000	0.000	0.000
309	C	307	SER	0	-0.032	-0.026	37.563	-0.013	-0.013	0.000	0.000	0.000	0.000
310	C	308	LEU	0	-0.031	-0.029	39.132	-0.003	-0.003	0.000	0.000	0.000	0.000
311	C	309	NME	0	0.044	0.026	41.476	0.006	0.006	0.000	0.000	0.000	0.000
312	A	401	HOH	0	-0.030	-0.034	21.830	-0.005	-0.005	0.000	0.000	0.000	0.000
313	A	402	HOH	0	0.029	0.005	23.626	0.008	0.008	0.000	0.000	0.000	0.000
314	A	403	HOH	0	-0.021	-0.029	40.814	0.004	0.004	0.000	0.000	0.000	0.000
315	A	404	HOH	0	-0.001	-0.007	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	405	HOH	0	0.019	0.006	22.100	0.011	0.011	0.000	0.000	0.000	0.000
317	A	406	HOH	0	-0.018	-0.024	46.757	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	407	HOH	0	-0.008	-0.016	19.124	-0.035	-0.035	0.000	0.000	0.000	0.000
319	A	408	HOH	0	-0.029	-0.030	37.098	0.001	0.001	0.000	0.000	0.000	0.000
320	A	409	HOH	0	-0.009	-0.027	29.190	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	410	HOH	0	0.000	-0.001	43.842	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	411	HOH	0	0.011	0.006	30.974	0.003	0.003	0.000	0.000	0.000	0.000
323	A	412	HOH	0	-0.050	-0.047	16.781	-0.052	-0.052	0.000	0.000	0.000	0.000
324	A	413	HOH	0	-0.011	-0.012	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	414	HOH	0	-0.023	-0.012	21.843	0.016	0.016	0.000	0.000	0.000	0.000
326	A	415	HOH	0	-0.026	-0.039	21.467	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	416	HOH	0	-0.006	-0.011	45.835	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	417	HOH	0	-0.033	-0.030	41.723	0.001	0.001	0.000	0.000	0.000	0.000
329	A	418	HOH	0	-0.040	-0.040	34.042	0.002	0.002	0.000	0.000	0.000	0.000
330	A	419	HOH	0	-0.056	-0.067	45.702	0.003	0.003	0.000	0.000	0.000	0.000
331	A	420	HOH	0	-0.031	-0.027	57.611	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	421	HOH	0	-0.019	-0.030	28.543	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	422	HOH	0	-0.008	-0.005	27.759	0.012	0.012	0.000	0.000	0.000	0.000
334	A	423	HOH	0	-0.026	-0.018	39.671	0.004	0.004	0.000	0.000	0.000	0.000
335	A	424	HOH	0	-0.004	-0.023	17.535	-0.030	-0.030	0.000	0.000	0.000	0.000
336	A	425	HOH	0	0.000	-0.014	19.603	0.003	0.003	0.000	0.000	0.000	0.000
337	A	426	HOH	0	-0.006	-0.013	26.736	0.001	0.001	0.000	0.000	0.000	0.000
338	A	427	HOH	0	0.010	0.008	18.016	-0.040	-0.040	0.000	0.000	0.000	0.000
339	A	428	HOH	0	-0.009	-0.010	9.435	-0.183	-0.183	0.000	0.000	0.000	0.000
340	A	429	HOH	0	0.005	-0.011	30.977	0.006	0.006	0.000	0.000	0.000	0.000
341	A	430	HOH	0	-0.016	-0.039	16.136	-0.030	-0.030	0.000	0.000	0.000	0.000
342	A	431	HOH	0	-0.029	-0.020	3.835	-1.955	-1.774	0.001	-0.112	-0.070	-0.001
343	A	432	HOH	0	-0.016	-0.014	31.116	0.006	0.006	0.000	0.000	0.000	0.000
344	A	433	HOH	0	-0.026	-0.011	54.124	0.002	0.002	0.000	0.000	0.000	0.000
345	A	434	HOH	0	-0.012	-0.023	28.454	0.006	0.006	0.000	0.000	0.000	0.000
346	A	435	HOH	0	-0.022	-0.029	18.722	0.010	0.010	0.000	0.000	0.000	0.000
347	A	436	HOH	0	-0.041	-0.032	53.915	0.001	0.001	0.000	0.000	0.000	0.000
348	A	437	HOH	0	-0.028	-0.028	35.020	0.002	0.002	0.000	0.000	0.000	0.000
349	A	438	HOH	0	0.000	-0.007	36.821	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	439	HOH	0	-0.053	-0.037	14.495	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	440	HOH	0	0.005	-0.006	23.251	0.010	0.010	0.000	0.000	0.000	0.000
352	A	441	HOH	0	-0.024	-0.034	33.001	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	442	HOH	0	0.013	0.004	35.456	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	443	HOH	0	-0.033	-0.041	22.009	0.004	0.004	0.000	0.000	0.000	0.000
355	A	444	HOH	0	0.000	-0.003	20.709	0.017	0.017	0.000	0.000	0.000	0.000
356	A	445	HOH	0	-0.041	-0.052	36.228	0.005	0.005	0.000	0.000	0.000	0.000
357	A	446	HOH	0	0.010	-0.036	1.789	-11.894	-23.954	23.787	-8.262	-3.465	-0.007
358	A	447	HOH	0	-0.060	-0.050	28.807	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	448	HOH	0	-0.007	-0.019	17.473	0.030	0.030	0.000	0.000	0.000	0.000
360	A	449	HOH	0	-0.003	0.004	49.395	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	450	HOH	0	0.016	0.000	53.315	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	451	HOH	0	-0.017	-0.026	39.164	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	452	HOH	0	-0.034	-0.032	45.936	0.000	0.000	0.000	0.000	0.000	0.000
364	A	453	HOH	0	-0.006	-0.020	25.453	0.004	0.004	0.000	0.000	0.000	0.000
365	A	454	HOH	0	-0.042	-0.038	28.138	0.004	0.004	0.000	0.000	0.000	0.000
366	A	455	HOH	0	-0.005	-0.010	47.104	0.003	0.003	0.000	0.000	0.000	0.000
367	A	456	HOH	0	-0.047	-0.050	23.761	0.007	0.007	0.000	0.000	0.000	0.000
368	A	457	HOH	0	-0.037	-0.036	24.560	0.000	0.000	0.000	0.000	0.000	0.000
369	A	458	HOH	0	-0.014	-0.022	16.128	0.028	0.028	0.000	0.000	0.000	0.000
370	A	459	HOH	0	-0.023	-0.012	10.817	-0.088	-0.088	0.000	0.000	0.000	0.000
371	A	460	HOH	0	-0.063	-0.044	28.361	-0.003	-0.003	0.000	0.000	0.000	0.000
372	A	461	HOH	0	0.004	0.002	25.570	0.009	0.009	0.000	0.000	0.000	0.000
373	A	462	HOH	0	0.009	0.010	32.454	0.001	0.001	0.000	0.000	0.000	0.000
374	A	463	HOH	0	-0.005	0.002	33.191	0.006	0.006	0.000	0.000	0.000	0.000
375	A	464	HOH	0	-0.015	-0.006	26.721	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	465	HOH	0	-0.020	-0.015	15.591	-0.046	-0.046	0.000	0.000	0.000	0.000
377	A	466	HOH	0	-0.010	-0.009	40.838	0.003	0.003	0.000	0.000	0.000	0.000
378	A	467	HOH	0	-0.021	-0.027	31.166	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	468	HOH	0	-0.043	-0.032	38.602	0.002	0.002	0.000	0.000	0.000	0.000
380	A	469	HOH	0	-0.053	-0.044	36.154	0.004	0.004	0.000	0.000	0.000	0.000
381	A	470	HOH	0	-0.028	-0.019	20.343	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	471	HOH	0	-0.004	-0.012	26.073	0.001	0.001	0.000	0.000	0.000	0.000
383	A	472	HOH	0	0.008	-0.003	28.375	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	473	HOH	0	-0.011	-0.026	31.633	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	474	HOH	0	-0.033	-0.039	27.124	0.011	0.011	0.000	0.000	0.000	0.000
386	A	475	HOH	0	-0.050	-0.049	26.301	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	476	HOH	0	-0.013	-0.008	38.134	0.001	0.001	0.000	0.000	0.000	0.000
388	A	477	HOH	0	-0.034	-0.031	21.811	0.014	0.014	0.000	0.000	0.000	0.000
389	A	478	HOH	0	-0.030	-0.031	2.680	-3.076	-1.324	1.320	-1.510	-1.562	-0.020
390	A	479	HOH	0	-0.014	-0.021	28.656	0.001	0.001	0.000	0.000	0.000	0.000
391	A	480	HOH	0	-0.020	-0.020	37.829	0.001	0.001	0.000	0.000	0.000	0.000
392	A	481	HOH	0	-0.001	-0.014	42.929	0.002	0.002	0.000	0.000	0.000	0.000
393	A	482	HOH	0	-0.047	-0.039	42.375	0.003	0.003	0.000	0.000	0.000	0.000
394	A	483	HOH	0	-0.002	-0.006	19.748	0.008	0.008	0.000	0.000	0.000	0.000
395	A	484	HOH	0	-0.032	-0.029	36.932	0.002	0.002	0.000	0.000	0.000	0.000
396	A	485	HOH	0	0.006	-0.005	33.346	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	486	HOH	0	-0.022	-0.031	16.050	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	487	HOH	0	-0.059	-0.049	23.540	0.003	0.003	0.000	0.000	0.000	0.000
399	A	488	HOH	0	-0.013	-0.019	32.397	0.004	0.004	0.000	0.000	0.000	0.000
400	A	489	HOH	0	-0.020	-0.035	40.560	0.000	0.000	0.000	0.000	0.000	0.000
401	A	490	HOH	0	-0.030	-0.023	42.430	0.001	0.001	0.000	0.000	0.000	0.000
402	A	491	HOH	0	-0.007	-0.009	24.698	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	492	HOH	0	-0.006	-0.001	41.092	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	493	HOH	0	0.027	0.011	33.868	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	494	HOH	0	-0.011	-0.012	48.834	0.002	0.002	0.000	0.000	0.000	0.000
406	A	495	HOH	0	-0.035	-0.028	28.531	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	496	HOH	0	0.015	-0.001	36.159	0.002	0.002	0.000	0.000	0.000	0.000
408	A	497	HOH	0	-0.001	0.000	31.345	0.004	0.004	0.000	0.000	0.000	0.000
409	A	498	HOH	0	0.006	-0.007	48.638	0.002	0.002	0.000	0.000	0.000	0.000
410	A	499	HOH	0	0.004	-0.004	50.060	-0.002	-0.002	0.000	0.000	0.000	0.000
411	A	500	HOH	0	0.011	0.005	41.781	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	501	HOH	0	-0.030	-0.030	7.263	-0.205	-0.205	0.000	0.000	0.000	0.000
413	A	502	HOH	0	-0.010	-0.005	24.654	-0.006	-0.006	0.000	0.000	0.000	0.000
414	A	503	HOH	0	-0.040	-0.029	15.136	-0.018	-0.018	0.000	0.000	0.000	0.000
415	A	504	HOH	0	-0.005	-0.010	33.434	0.001	0.001	0.000	0.000	0.000	0.000
416	A	505	HOH	0	-0.008	0.002	43.112	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	506	HOH	0	-0.001	0.001	14.115	-0.015	-0.015	0.000	0.000	0.000	0.000
418	A	507	HOH	0	-0.017	-0.007	11.641	-0.082	-0.082	0.000	0.000	0.000	0.000
419	A	508	HOH	0	0.006	-0.004	11.612	-0.058	-0.058	0.000	0.000	0.000	0.000
420	A	509	HOH	0	-0.015	-0.010	19.048	-0.023	-0.023	0.000	0.000	0.000	0.000
421	A	510	HOH	0	0.010	0.004	28.053	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	511	HOH	0	0.015	0.014	45.658	0.001	0.001	0.000	0.000	0.000	0.000
423	A	512	HOH	0	0.005	-0.005	30.238	0.008	0.008	0.000	0.000	0.000	0.000
424	A	513	HOH	0	-0.007	-0.004	45.861	0.003	0.003	0.000	0.000	0.000	0.000
425	A	514	HOH	0	-0.014	-0.016	13.469	-0.088	-0.088	0.000	0.000	0.000	0.000
426	A	515	HOH	0	-0.026	-0.021	48.206	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	516	HOH	0	-0.016	-0.013	19.777	0.025	0.025	0.000	0.000	0.000	0.000
428	A	517	HOH	0	-0.020	-0.023	50.165	0.000	0.000	0.000	0.000	0.000	0.000
429	A	518	HOH	0	-0.001	-0.004	42.422	-0.004	-0.004	0.000	0.000	0.000	0.000
430	A	519	HOH	0	-0.001	-0.003	37.806	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	520	HOH	0	0.014	0.010	50.363	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	521	HOH	0	0.002	0.007	32.775	0.003	0.003	0.000	0.000	0.000	0.000
433	A	522	HOH	0	-0.006	-0.008	22.471	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	523	HOH	0	-0.019	-0.015	32.132	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	524	HOH	0	-0.039	-0.036	30.353	0.004	0.004	0.000	0.000	0.000	0.000
436	A	525	HOH	0	-0.014	-0.019	19.014	-0.025	-0.025	0.000	0.000	0.000	0.000
437	A	526	HOH	0	0.012	0.002	30.092	0.002	0.002	0.000	0.000	0.000	0.000
438	A	527	HOH	0	-0.024	-0.037	31.617	0.001	0.001	0.000	0.000	0.000	0.000
439	A	528	HOH	0	-0.013	-0.022	39.447	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	529	HOH	0	-0.006	-0.004	16.026	0.047	0.047	0.000	0.000	0.000	0.000
441	A	530	HOH	0	0.001	-0.005	42.752	0.000	0.000	0.000	0.000	0.000	0.000
442	A	531	HOH	0	0.002	-0.003	50.852	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	532	HOH	0	-0.045	-0.035	31.315	0.001	0.001	0.000	0.000	0.000	0.000
444	A	533	HOH	0	0.025	0.016	27.405	0.009	0.009	0.000	0.000	0.000	0.000
445	A	534	HOH	0	-0.013	-0.008	33.710	0.000	0.000	0.000	0.000	0.000	0.000
446	A	535	HOH	0	-0.033	-0.020	30.707	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	536	HOH	0	-0.008	-0.013	23.182	-0.009	-0.009	0.000	0.000	0.000	0.000
448	A	537	HOH	0	-0.044	-0.038	34.932	0.007	0.007	0.000	0.000	0.000	0.000
449	A	538	HOH	0	0.011	0.002	44.634	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	539	HOH	0	-0.020	-0.016	41.191	0.003	0.003	0.000	0.000	0.000	0.000
451	A	540	HOH	0	0.002	-0.018	11.803	0.011	0.011	0.000	0.000	0.000	0.000
452	A	541	HOH	0	-0.038	-0.039	33.520	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	542	HOH	0	-0.025	-0.034	19.368	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	543	HOH	0	-0.029	-0.026	18.074	0.015	0.015	0.000	0.000	0.000	0.000
455	A	544	HOH	0	0.009	-0.003	32.839	-0.003	-0.003	0.000	0.000	0.000	0.000
456	A	545	HOH	0	0.008	-0.002	36.661	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	546	HOH	0	-0.008	-0.011	20.659	-0.022	-0.022	0.000	0.000	0.000	0.000
458	A	547	HOH	0	0.004	0.006	7.218	-0.432	-0.432	0.000	0.000	0.000	0.000
459	A	548	HOH	0	0.013	-0.003	55.496	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	549	HOH	0	-0.036	-0.039	32.340	0.000	0.000	0.000	0.000	0.000	0.000
461	A	550	HOH	0	0.011	-0.003	21.165	-0.011	-0.011	0.000	0.000	0.000	0.000
462	A	551	HOH	0	-0.011	-0.018	31.524	0.001	0.001	0.000	0.000	0.000	0.000
463	A	552	HOH	0	-0.027	-0.032	45.089	0.003	0.003	0.000	0.000	0.000	0.000
464	A	553	HOH	0	-0.069	-0.052	26.977	0.001	0.001	0.000	0.000	0.000	0.000
465	A	554	HOH	0	0.041	0.025	20.188	0.024	0.024	0.000	0.000	0.000	0.000
466	A	555	HOH	0	-0.054	-0.041	10.406	0.051	0.051	0.000	0.000	0.000	0.000
467	A	556	HOH	0	-0.009	-0.008	43.978	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	557	HOH	0	-0.040	-0.030	48.014	0.000	0.000	0.000	0.000	0.000	0.000
469	A	558	HOH	0	-0.008	0.003	30.920	0.004	0.004	0.000	0.000	0.000	0.000
470	A	559	HOH	0	-0.068	-0.042	35.817	0.002	0.002	0.000	0.000	0.000	0.000
471	A	560	HOH	0	-0.002	-0.004	20.451	0.021	0.021	0.000	0.000	0.000	0.000
472	A	561	HOH	0	-0.031	-0.023	36.881	0.002	0.002	0.000	0.000	0.000	0.000
473	A	562	HOH	0	-0.007	0.001	17.755	0.016	0.016	0.000	0.000	0.000	0.000
474	A	563	HOH	0	0.014	0.005	19.045	-0.020	-0.020	0.000	0.000	0.000	0.000
475	A	564	HOH	0	0.011	0.006	50.571	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	565	HOH	0	0.014	0.012	51.052	0.000	0.000	0.000	0.000	0.000	0.000
477	A	566	HOH	0	-0.039	-0.024	32.551	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	567	HOH	0	-0.003	-0.002	42.145	0.003	0.003	0.000	0.000	0.000	0.000
479	A	568	HOH	0	-0.024	-0.023	39.824	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	569	HOH	0	0.027	0.012	38.531	0.002	0.002	0.000	0.000	0.000	0.000
481	A	570	HOH	0	0.010	0.005	28.447	-0.008	-0.008	0.000	0.000	0.000	0.000
482	A	571	HOH	0	-0.017	-0.005	19.976	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	572	HOH	0	-0.016	-0.026	49.046	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	573	HOH	0	0.030	0.021	55.674	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	574	HOH	0	-0.025	-0.024	29.939	0.000	0.000	0.000	0.000	0.000	0.000
486	A	575	HOH	0	0.035	0.027	21.627	-0.014	-0.014	0.000	0.000	0.000	0.000
487	A	576	HOH	0	0.000	-0.018	23.173	0.008	0.008	0.000	0.000	0.000	0.000
488	A	577	HOH	0	-0.019	-0.003	22.988	0.002	0.002	0.000	0.000	0.000	0.000
489	A	578	HOH	0	-0.001	0.005	43.205	0.001	0.001	0.000	0.000	0.000	0.000
490	A	579	HOH	0	-0.015	-0.015	46.176	0.002	0.002	0.000	0.000	0.000	0.000
491	A	580	HOH	0	0.010	-0.001	21.372	-0.005	-0.005	0.000	0.000	0.000	0.000
492	A	581	HOH	0	-0.031	-0.018	27.678	-0.003	-0.003	0.000	0.000	0.000	0.000
493	A	582	HOH	0	0.059	0.046	41.237	-0.003	-0.003	0.000	0.000	0.000	0.000
494	A	583	HOH	0	0.030	0.027	53.882	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	584	HOH	0	-0.039	-0.038	25.744	0.000	0.000	0.000	0.000	0.000	0.000
496	A	585	HOH	0	0.004	0.000	33.582	0.000	0.000	0.000	0.000	0.000	0.000
497	A	586	HOH	0	-0.025	-0.024	41.114	0.002	0.002	0.000	0.000	0.000	0.000
498	A	587	HOH	0	-0.005	0.000	34.493	-0.002	-0.002	0.000	0.000	0.000	0.000
499	A	588	HOH	0	-0.019	-0.019	55.714	0.001	0.001	0.000	0.000	0.000	0.000
500	A	589	HOH	0	0.022	0.008	35.606	-0.001	-0.001	0.000	0.000	0.000	0.000
501	A	590	HOH	0	-0.028	-0.023	37.260	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	591	HOH	0	0.004	0.001	29.273	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	592	HOH	0	0.038	0.027	43.985	0.001	0.001	0.000	0.000	0.000	0.000
504	A	593	HOH	0	0.025	0.003	44.140	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	594	HOH	0	0.012	0.000	21.154	0.002	0.002	0.000	0.000	0.000	0.000
506	A	595	HOH	0	-0.014	-0.007	25.595	0.001	0.001	0.000	0.000	0.000	0.000
507	A	596	HOH	0	-0.009	-0.017	39.901	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	597	HOH	0	0.039	0.027	35.866	-0.002	-0.002	0.000	0.000	0.000	0.000
509	C	401	HOH	0	-0.034	-0.031	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
510	C	402	HOH	0	-0.025	-0.029	43.352	-0.001	-0.001	0.000	0.000	0.000	0.000

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