FMO DATABASE

FMODB ID: 59M5Z

Calculation Name: 7OFS-A-Xray89

Preferred Name:

Target Type:

Ligand Name: phosphate ion

ligand 3-letter code: PO4

PDB ID: 7OFS

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-07-05

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	420
LigandResidueName	YRL
LigandFragmentNumber	420
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5107896.82899
FMO2-HF: Nuclear repulsion	4971988.570485
FMO2-HF: Total energy	-135908.258505
FMO2-MP2: Total energy	-136293.749154

3D Structure

Snapshot

Ligand structure

YRL

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.
-71.148	-53.640	52.115	-23.638	-45.989	0.022

Interactive mode: IFIE and PIEDA for fragment #420(A:404:YRL )

Summations of interaction energy for fragment #420(A:404:YRL )

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.
-71.148	-53.64	52.115	-23.638	-45.989	-0.022

Interaction energy analysis for fragmet #420(A:404:YRL )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.036

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	GLU	-1	-0.946	-0.992	30.183	0.040	0.040	0.000	0.000	0.000	0.000
2	A	2	VAL	0	-0.020	0.005	24.933	-0.001	-0.001	0.000	0.000	0.000	0.000
3	A	3	ARG	1	0.927	0.965	24.816	-0.049	-0.049	0.000	0.000	0.000	0.000
4	A	4	THR	0	0.005	-0.008	21.095	-0.005	-0.005	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.059	-0.019	17.158	0.005	0.005	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.959	0.979	17.137	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.037	-0.011	12.523	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.007	0.006	11.563	-0.024	-0.024	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.018	0.013	6.846	0.103	0.103	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.005	-0.006	5.339	0.293	0.293	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.028	0.011	2.184	-4.710	-2.138	4.292	-2.303	-4.561	0.016
12	A	12	ASP	-1	-0.699	-0.800	3.030	2.202	2.581	0.360	0.666	-1.405	-0.004
13	A	13	ASN	0	0.015	0.035	5.668	-0.601	-0.601	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.009	0.031	8.062	-0.310	-0.310	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.021	-0.011	9.775	-0.310	-0.310	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.029	0.000	9.160	0.142	0.142	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.002	0.004	8.433	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.053	-0.045	11.485	-0.056	-0.056	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.015	0.003	10.634	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.008	-0.013	14.493	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.015	0.008	14.081	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.774	-0.878	17.199	0.039	0.039	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.049	-0.028	19.347	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.076	-0.052	21.295	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.034	-0.013	18.617	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.023	-0.042	16.284	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.080	0.013	11.572	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.001	0.007	12.081	-0.052	-0.052	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.066	-0.024	13.124	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.016	0.003	14.027	0.017	0.017	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.048	0.014	8.613	0.008	0.008	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.035	0.048	8.926	-0.207	-0.207	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.037	-0.032	7.324	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.026	0.020	6.684	-0.454	-0.454	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.021	-0.023	5.732	0.181	0.181	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.025	-0.004	8.238	0.053	0.053	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.792	-0.865	9.795	0.387	0.387	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.034	0.010	9.307	-0.118	-0.118	0.000	0.000	0.000	0.000
39	A	39	ALA	0	-0.016	0.005	10.329	-0.044	-0.044	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.844	-0.891	10.901	0.163	0.163	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.014	-0.023	10.934	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.001	-0.023	11.066	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.919	0.946	12.719	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.010	0.005	15.636	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.870	0.939	16.356	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.033	0.029	16.290	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.048	-0.028	18.146	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.123	0.042	19.786	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.023	-0.004	20.761	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.049	0.036	15.879	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.803	-0.883	16.443	0.117	0.117	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.042	-0.024	17.184	0.006	0.006	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.846	0.929	14.086	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.043	0.022	8.547	-0.032	-0.032	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.025	-0.004	8.318	0.058	0.058	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.003	-0.004	2.890	-3.169	-1.155	0.258	-0.738	-1.535	0.008
57	A	57	VAL	0	-0.013	-0.007	2.956	-0.208	0.675	0.019	-0.354	-0.549	-0.001
58	A	58	LEU	0	0.010	0.004	1.753	-18.686	-20.428	10.621	-4.905	-3.974	-0.055
59	A	59	PRO	0	-0.002	-0.005	2.197	-1.100	-1.193	4.886	-1.008	-3.786	0.008
60	A	60	ASN	0	-0.071	-0.034	4.277	0.596	0.783	0.001	-0.047	-0.141	0.000
61	A	61	ASP	-1	-0.795	-0.890	7.737	0.382	0.382	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.803	-0.908	8.576	0.959	0.959	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.010	-0.005	9.763	0.223	0.223	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.015	0.007	5.211	0.203	0.203	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.896	0.955	5.193	0.123	0.225	-0.001	-0.004	-0.097	0.000
66	A	66	VAL	0	0.000	-0.002	5.353	0.766	0.808	-0.001	-0.001	-0.041	0.000
67	A	67	GLU	-1	-0.782	-0.850	7.389	1.023	1.023	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.001	0.000	2.792	-2.019	-0.282	1.708	-1.000	-2.446	0.009
69	A	69	PHE	0	-0.029	-0.016	3.440	-4.182	-3.078	0.021	-0.336	-0.789	-0.001
70	A	70	GLU	-1	-0.835	-0.903	4.177	-0.783	-0.655	0.000	-0.017	-0.111	0.000
71	A	71	TYR	0	-0.031	-0.019	5.374	-0.377	-0.377	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.067	-0.064	2.639	-5.884	-3.789	6.953	-1.930	-7.118	-0.010
73	A	73	HIS	0	-0.041	0.005	4.806	-0.392	-0.246	-0.001	-0.006	-0.138	0.000
74	A	74	THR	0	0.029	0.006	2.487	-0.718	0.517	0.685	-0.557	-1.364	-0.002
75	A	75	THR	0	0.046	0.028	1.825	-15.645	-16.267	9.288	-4.854	-3.813	-0.034
76	A	76	ASP	-1	-0.779	-0.820	3.240	0.072	0.580	0.077	-0.002	-0.584	-0.002
77	A	77	PRO	0	0.061	0.028	3.332	-1.650	-0.664	0.069	-0.372	-0.683	-0.002
78	A	78	SER	0	-0.077	-0.049	4.907	0.442	0.532	-0.001	-0.005	-0.084	0.000
79	A	79	PHE	0	0.063	0.023	2.372	-2.569	-0.512	2.412	-1.071	-3.397	0.000
80	A	80	LEU	0	0.012	0.019	2.355	-4.247	-1.319	5.005	-1.996	-5.937	0.023
81	A	81	GLY	0	0.019	0.011	4.568	-1.081	-0.847	0.007	-0.077	-0.164	0.001
82	A	82	ARG	1	0.773	0.882	7.117	0.681	0.681	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.027	0.008	3.437	-0.697	-0.262	0.009	-0.088	-0.356	0.000
84	A	84	MET	0	-0.024	0.011	4.589	-0.340	-0.220	-0.001	-0.004	-0.115	0.000
85	A	85	SER	0	-0.010	0.000	7.954	-0.209	-0.209	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.020	0.006	10.609	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.035	0.016	8.340	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.024	-0.016	11.316	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.108	-0.058	13.763	-0.049	-0.049	0.000	0.000	0.000	0.000
90	A	90	THR	0	0.013	-0.004	13.256	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.831	0.899	12.981	-0.346	-0.346	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.850	0.936	16.084	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	93	TRP	0	-0.079	-0.037	17.670	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.904	0.956	20.648	-0.054	-0.054	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.043	-0.006	17.187	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.037	0.002	22.941	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	GLN	0	0.067	0.010	24.390	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.036	-0.015	28.005	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.022	-0.017	30.019	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.010	0.005	30.474	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.024	0.010	26.266	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.012	0.004	21.175	0.007	0.007	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.004	-0.006	23.624	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.015	-0.019	19.328	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.930	0.987	23.386	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.004	0.011	24.261	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.007	-0.018	22.610	0.010	0.010	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.779	-0.852	20.935	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.004	-0.002	21.674	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.043	0.029	20.294	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.010	0.027	21.800	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	TYR	0	0.009	-0.008	17.945	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.014	0.009	16.530	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.012	0.010	20.020	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.002	-0.002	22.625	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.007	0.023	19.827	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.028	0.007	18.316	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.006	0.004	20.709	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.025	-0.020	23.472	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.035	0.021	17.687	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.096	-0.036	22.102	0.018	0.018	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.043	0.008	24.025	0.018	0.018	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.018	0.014	22.981	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.898	-0.920	24.433	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.008	0.005	18.942	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.957	0.994	19.016	0.090	0.090	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.023	0.001	13.589	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.051	0.030	13.170	0.117	0.117	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.061	0.043	8.028	0.105	0.105	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.053	0.034	9.170	0.053	0.053	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.014	0.024	6.387	0.082	0.082	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.021	-0.016	8.433	0.098	0.098	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.065	-0.029	11.030	0.130	0.130	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.726	-0.791	11.459	0.261	0.261	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.018	0.010	10.798	0.025	0.025	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.006	0.013	12.848	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.027	0.021	15.662	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.939	0.967	11.522	-0.250	-0.250	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.004	-0.003	16.429	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.865	0.955	18.192	0.061	0.061	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.017	0.007	20.620	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.027	0.018	21.082	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.955	-0.969	17.245	0.094	0.094	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.020	0.010	16.433	0.010	0.010	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.008	0.022	14.440	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.037	0.009	9.522	0.078	0.078	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.034	0.026	10.562	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	148	CYS	0	-0.024	-0.017	12.217	-0.079	-0.079	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.007	0.009	9.898	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.025	0.013	5.823	-0.095	-0.095	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.015	0.007	8.829	-0.180	-0.180	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.029	-0.007	11.921	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.022	0.021	6.834	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	154	TYR	0	-0.024	-0.049	6.416	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.077	-0.033	9.068	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.048	-0.009	9.675	0.086	0.086	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.853	0.944	11.913	0.306	0.306	0.000	0.000	0.000	0.000
158	A	158	THR	0	-0.002	0.007	13.575	0.021	0.021	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.016	0.006	15.012	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.028	-0.005	17.346	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.798	-0.842	17.284	-0.206	-0.206	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.037	0.033	20.532	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.040	0.005	20.071	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.727	-0.818	20.856	-0.155	-0.155	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.005	0.010	21.129	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.811	0.887	21.608	0.221	0.221	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.809	-0.879	18.384	-0.335	-0.335	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.002	-0.025	16.591	-0.047	-0.047	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.030	-0.012	17.261	-0.038	-0.038	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.038	0.036	18.835	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.036	-0.027	12.735	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.015	-0.021	14.162	-0.065	-0.065	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.005	-0.031	15.692	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.005	0.007	14.889	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	175	HIS	0	-0.017	0.017	8.896	0.017	0.017	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.013	0.002	13.563	0.033	0.033	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.018	0.033	16.674	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.033	0.000	19.173	0.036	0.036	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.867	-0.932	20.072	-0.231	-0.231	0.000	0.000	0.000	0.000
180	A	180	SER	0	-0.094	-0.049	22.854	0.020	0.020	0.000	0.000	0.000	0.000
181	A	181	CYS	0	-0.062	-0.003	25.091	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.901	0.943	27.089	0.088	0.088	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.835	0.926	29.826	0.135	0.135	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.021	0.001	32.010	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	LEU	0	0.011	0.009	32.868	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASN	0	0.008	-0.018	36.757	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.004	-0.003	37.739	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.006	-0.006	40.869	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	CYM	-1	-0.785	-0.773	44.532	-0.059	-0.059	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.921	0.947	46.186	0.047	0.047	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.048	-0.067	48.773	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.030	-0.095	45.075	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.013	0.033	46.200	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.006	0.008	44.287	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.035	0.020	38.564	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.009	0.011	37.684	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.031	-0.016	32.393	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.001	-0.004	30.688	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.021	-0.006	28.067	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.971	0.967	25.169	0.148	0.148	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.088	0.073	22.408	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.060	0.023	19.072	0.021	0.021	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.857	-0.927	22.250	-0.254	-0.254	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.058	-0.025	25.243	0.020	0.020	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.023	0.013	24.265	0.017	0.017	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.009	0.024	22.681	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	TYR	0	0.007	0.009	27.003	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	MET	0	0.021	0.032	28.012	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	GLY	0	-0.047	-0.027	30.601	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.051	-0.029	33.985	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.052	0.037	32.970	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	SER	0	0.008	0.034	35.205	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.012	-0.056	34.924	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.789	-0.891	37.203	-0.060	-0.060	0.000	0.000	0.000	0.000
215	A	215	GLN	0	-0.015	-0.022	40.317	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.001	0.005	33.598	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.843	0.925	38.233	0.068	0.068	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.821	0.916	40.881	0.059	0.059	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.008	0.009	42.140	0.002	0.002	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.054	-0.021	37.719	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	GLN	0	-0.001	-0.005	41.233	0.000	0.000	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.023	-0.004	37.051	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	223	PRO	0	0.045	0.009	38.312	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	CYS	0	-0.002	-0.010	39.987	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.043	0.005	40.149	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	CYS	0	-0.062	-0.009	41.863	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.030	0.026	44.362	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.897	0.939	45.735	0.051	0.051	0.000	0.000	0.000	0.000
229	A	229	GLN	0	-0.010	-0.011	42.646	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.009	0.019	42.225	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	THR	0	-0.001	-0.003	42.926	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	LYS	1	0.930	0.970	34.024	0.106	0.106	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.017	0.015	39.896	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.018	0.000	35.037	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	VAL	0	-0.028	-0.032	37.885	0.005	0.005	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.039	-0.035	35.377	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.005	-0.005	30.321	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.811	-0.868	31.457	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	239	SER	0	0.038	-0.002	28.145	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.054	0.047	26.486	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.030	-0.003	23.309	0.010	0.010	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.026	0.005	28.907	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	243	MET	0	-0.015	0.011	24.327	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	MET	0	-0.062	0.032	28.588	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	245	SER	0	0.025	-0.013	27.715	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	ALA	0	0.014	-0.003	30.285	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.031	0.015	31.885	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.018	0.030	31.599	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	ALA	0	-0.003	0.004	34.181	0.004	0.004	0.000	0.000	0.000	0.000
250	A	250	GLN	0	-0.034	-0.006	37.752	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	TYR	0	0.020	0.008	37.851	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.888	-0.941	40.052	-0.041	-0.041	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.046	-0.009	35.348	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	LYS	1	0.877	0.922	39.693	0.042	0.042	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.019	-0.022	40.187	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLY	0	0.003	0.006	39.658	0.001	0.001	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.084	-0.044	39.836	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	PHE	0	-0.037	-0.021	33.802	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	259	THR	0	-0.030	0.000	30.330	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	CYS	0	0.004	0.009	28.595	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.002	0.012	30.776	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	SER	0	0.024	0.016	27.020	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.764	-0.841	29.703	-0.057	-0.057	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.037	-0.030	27.800	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.013	-0.021	31.548	0.003	0.003	0.000	0.000	0.000	0.000
266	A	266	GLY	0	0.015	0.003	32.644	0.000	0.000	0.000	0.000	0.000	0.000
267	A	267	ASN	0	-0.014	-0.015	32.149	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	TYR	0	-0.010	-0.001	25.987	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	269	GLN	0	0.007	0.004	27.710	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	CYS	0	0.000	-0.005	27.948	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.004	0.012	28.904	0.004	0.004	0.000	0.000	0.000	0.000
272	A	272	HIS	0	-0.037	-0.032	28.730	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	273	TYR	0	0.003	-0.024	25.179	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.834	0.924	28.657	0.052	0.052	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.033	0.009	27.689	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.029	0.023	29.889	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.027	-0.042	31.101	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	278	SER	0	0.027	0.010	33.079	0.006	0.006	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.894	0.954	32.210	0.042	0.042	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.757	-0.853	37.164	-0.024	-0.024	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.041	-0.024	39.419	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.007	0.031	37.842	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	283	TYR	0	-0.050	-0.049	34.790	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	CYS	0	0.013	0.018	33.883	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	285	ILE	0	0.018	0.019	28.719	0.006	0.006	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.767	-0.852	29.877	-0.052	-0.052	0.000	0.000	0.000	0.000
287	A	287	GLY	0	0.068	0.048	26.623	0.006	0.006	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.005	0.004	27.649	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.038	-0.006	29.636	0.004	0.004	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.012	0.016	32.350	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.014	0.009	34.775	0.003	0.003	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.970	0.981	37.276	0.016	0.016	0.000	0.000	0.000	0.000
293	A	293	SER	0	-0.026	-0.017	39.870	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.037	0.017	41.870	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.890	-0.942	43.301	-0.035	-0.035	0.000	0.000	0.000	0.000
296	A	296	TYR	0	-0.034	-0.041	36.471	0.002	0.002	0.000	0.000	0.000	0.000
297	A	297	LYS	1	0.933	0.961	41.084	0.043	0.043	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.019	0.022	38.279	0.003	0.003	0.000	0.000	0.000	0.000
299	A	299	PRO	0	-0.026	-0.010	35.433	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.029	0.021	33.294	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	THR	0	0.034	-0.008	28.754	0.003	0.003	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.744	-0.828	27.353	-0.150	-0.150	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.009	0.016	29.926	0.008	0.008	0.000	0.000	0.000	0.000
304	A	304	PHE	0	0.005	-0.007	25.133	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	TYR	0	-0.004	-0.040	30.459	0.013	0.013	0.000	0.000	0.000	0.000
306	A	306	LYS	1	0.927	0.952	30.960	0.059	0.059	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.844	-0.873	31.974	-0.075	-0.075	0.000	0.000	0.000	0.000
308	A	308	ASN	0	-0.052	-0.039	32.633	0.003	0.003	0.000	0.000	0.000	0.000
309	A	309	SER	0	0.007	-0.020	33.598	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	310	TYR	0	0.011	0.013	36.224	0.006	0.006	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.014	-0.022	38.135	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.020	0.012	40.899	0.004	0.004	0.000	0.000	0.000	0.000
313	A	313	THR	0	-0.011	-0.017	43.090	0.001	0.001	0.000	0.000	0.000	0.000
314	A	314	ILE	0	-0.061	-0.025	44.588	0.003	0.003	0.000	0.000	0.000	0.000
315	A	315	LYS	0	0.041	0.031	46.016	-0.009	-0.009	0.000	0.000	0.000	0.000
316	A	501	HOH	0	-0.040	-0.025	10.274	-0.052	-0.052	0.000	0.000	0.000	0.000
317	A	502	HOH	0	-0.015	-0.020	32.603	0.002	0.002	0.000	0.000	0.000	0.000
318	A	504	HOH	0	-0.008	-0.015	17.965	0.000	0.000	0.000	0.000	0.000	0.000
319	A	506	HOH	0	0.000	-0.005	30.863	0.000	0.000	0.000	0.000	0.000	0.000
320	A	507	HOH	0	-0.016	-0.017	35.026	0.002	0.002	0.000	0.000	0.000	0.000
321	A	508	HOH	0	0.010	0.003	38.985	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	509	HOH	0	-0.020	-0.027	24.113	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	513	HOH	0	-0.016	-0.021	24.647	0.004	0.004	0.000	0.000	0.000	0.000
324	A	515	HOH	0	0.009	0.012	4.918	0.025	0.025	0.000	0.000	0.000	0.000
325	A	516	HOH	0	-0.015	-0.033	6.627	-0.215	-0.215	0.000	0.000	0.000	0.000
326	A	519	HOH	0	0.001	-0.011	26.623	0.005	0.005	0.000	0.000	0.000	0.000
327	A	520	HOH	0	-0.026	-0.020	10.834	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	521	HOH	0	-0.031	-0.025	13.458	-0.034	-0.034	0.000	0.000	0.000	0.000
329	A	522	HOH	0	-0.031	-0.030	38.368	0.000	0.000	0.000	0.000	0.000	0.000
330	A	523	HOH	0	-0.058	-0.048	10.421	-0.045	-0.045	0.000	0.000	0.000	0.000
331	A	524	HOH	0	-0.030	-0.023	17.401	-0.019	-0.019	0.000	0.000	0.000	0.000
332	A	527	HOH	0	-0.034	-0.040	14.223	0.012	0.012	0.000	0.000	0.000	0.000
333	A	530	HOH	0	-0.011	-0.008	14.283	0.021	0.021	0.000	0.000	0.000	0.000
334	A	531	HOH	0	-0.048	-0.039	26.252	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	532	HOH	0	-0.029	-0.022	33.233	0.000	0.000	0.000	0.000	0.000	0.000
336	A	533	HOH	0	-0.009	-0.017	7.626	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	538	HOH	0	-0.019	-0.014	16.596	-0.010	-0.010	0.000	0.000	0.000	0.000
338	A	539	HOH	0	-0.025	-0.017	9.199	0.025	0.025	0.000	0.000	0.000	0.000
339	A	541	HOH	0	-0.056	-0.040	29.963	0.002	0.002	0.000	0.000	0.000	0.000
340	A	542	HOH	0	0.001	-0.008	12.752	-0.013	-0.013	0.000	0.000	0.000	0.000
341	A	543	HOH	0	-0.022	-0.025	12.325	0.023	0.023	0.000	0.000	0.000	0.000
342	A	546	HOH	0	-0.016	-0.007	11.173	0.016	0.016	0.000	0.000	0.000	0.000
343	A	547	HOH	0	-0.045	-0.034	20.936	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	548	HOH	0	-0.026	-0.029	21.495	-0.003	-0.003	0.000	0.000	0.000	0.000
345	A	549	HOH	0	-0.025	-0.022	8.293	-0.201	-0.201	0.000	0.000	0.000	0.000
346	A	550	HOH	0	-0.004	-0.031	7.100	0.178	0.178	0.000	0.000	0.000	0.000
347	A	551	HOH	0	-0.005	-0.038	29.824	0.000	0.000	0.000	0.000	0.000	0.000
348	A	553	HOH	0	-0.024	-0.024	24.373	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	554	HOH	0	-0.051	-0.036	33.279	0.001	0.001	0.000	0.000	0.000	0.000
350	A	555	HOH	0	0.017	0.011	21.837	0.005	0.005	0.000	0.000	0.000	0.000
351	A	556	HOH	0	0.014	-0.007	27.293	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	557	HOH	0	-0.016	-0.021	20.345	0.006	0.006	0.000	0.000	0.000	0.000
353	A	560	HOH	0	-0.021	-0.018	9.525	-0.010	-0.010	0.000	0.000	0.000	0.000
354	A	561	HOH	0	-0.079	-0.064	22.815	0.002	0.002	0.000	0.000	0.000	0.000
355	A	563	HOH	0	-0.018	-0.019	10.816	-0.033	-0.033	0.000	0.000	0.000	0.000
356	A	565	HOH	0	0.024	0.012	14.558	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	567	HOH	0	-0.031	-0.040	9.487	0.041	0.041	0.000	0.000	0.000	0.000
358	A	568	HOH	0	-0.005	-0.028	11.346	0.001	0.001	0.000	0.000	0.000	0.000
359	A	570	HOH	0	-0.019	-0.019	27.195	0.002	0.002	0.000	0.000	0.000	0.000
360	A	571	HOH	0	-0.032	-0.045	9.019	0.039	0.039	0.000	0.000	0.000	0.000
361	A	572	HOH	0	-0.033	-0.030	11.871	-0.037	-0.037	0.000	0.000	0.000	0.000
362	A	574	HOH	0	-0.042	-0.043	7.858	-0.015	-0.015	0.000	0.000	0.000	0.000
363	A	575	HOH	0	-0.007	-0.007	25.428	0.004	0.004	0.000	0.000	0.000	0.000
364	A	576	HOH	0	-0.025	-0.012	24.790	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	578	HOH	0	-0.041	-0.038	24.172	-0.007	-0.007	0.000	0.000	0.000	0.000
366	A	581	HOH	0	-0.042	-0.037	18.204	0.012	0.012	0.000	0.000	0.000	0.000
367	A	583	HOH	0	-0.023	-0.019	26.264	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	585	HOH	0	-0.001	0.000	8.481	0.049	0.049	0.000	0.000	0.000	0.000
369	A	589	HOH	0	-0.002	0.000	29.268	0.003	0.003	0.000	0.000	0.000	0.000
370	A	590	HOH	0	-0.012	-0.031	28.969	0.004	0.004	0.000	0.000	0.000	0.000
371	A	591	HOH	0	-0.027	-0.020	34.331	0.001	0.001	0.000	0.000	0.000	0.000
372	A	592	HOH	0	-0.017	-0.018	22.988	0.005	0.005	0.000	0.000	0.000	0.000
373	A	593	HOH	0	-0.025	-0.026	38.669	0.000	0.000	0.000	0.000	0.000	0.000
374	A	594	HOH	0	-0.024	-0.032	15.059	0.005	0.005	0.000	0.000	0.000	0.000
375	A	596	HOH	0	-0.042	-0.041	13.330	0.006	0.006	0.000	0.000	0.000	0.000
376	A	597	HOH	0	-0.005	-0.015	29.136	0.001	0.001	0.000	0.000	0.000	0.000
377	A	598	HOH	0	-0.025	-0.019	14.988	0.013	0.013	0.000	0.000	0.000	0.000
378	A	599	HOH	0	-0.009	-0.014	20.597	0.008	0.008	0.000	0.000	0.000	0.000
379	A	601	HOH	0	-0.027	-0.024	13.579	0.022	0.022	0.000	0.000	0.000	0.000
380	A	604	HOH	0	-0.011	-0.029	30.961	0.001	0.001	0.000	0.000	0.000	0.000
381	A	605	HOH	0	0.007	0.005	6.455	0.191	0.191	0.000	0.000	0.000	0.000
382	A	606	HOH	0	-0.005	-0.004	22.979	0.000	0.000	0.000	0.000	0.000	0.000
383	A	608	HOH	0	-0.021	-0.040	27.520	0.003	0.003	0.000	0.000	0.000	0.000
384	A	611	HOH	0	-0.030	-0.022	2.785	-0.063	1.130	0.301	-0.626	-0.867	-0.004
385	A	614	HOH	0	0.017	0.006	21.257	0.011	0.011	0.000	0.000	0.000	0.000
386	A	615	HOH	0	-0.014	-0.013	7.865	-0.041	-0.041	0.000	0.000	0.000	0.000
387	A	617	HOH	0	0.019	0.013	31.436	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	618	HOH	0	0.030	0.018	27.805	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	619	HOH	0	-0.019	-0.020	17.048	0.009	0.009	0.000	0.000	0.000	0.000
390	A	621	HOH	0	-0.013	-0.009	30.859	0.002	0.002	0.000	0.000	0.000	0.000
391	A	622	HOH	0	-0.017	-0.033	18.895	0.006	0.006	0.000	0.000	0.000	0.000
392	A	625	HOH	0	0.006	-0.007	22.751	0.000	0.000	0.000	0.000	0.000	0.000
393	A	626	HOH	0	-0.004	-0.001	13.820	0.021	0.021	0.000	0.000	0.000	0.000
394	A	627	HOH	0	-0.035	-0.037	24.092	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	629	HOH	0	0.006	0.001	7.274	0.041	0.041	0.000	0.000	0.000	0.000
396	A	631	HOH	0	0.026	0.008	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	635	HOH	0	0.040	0.021	14.732	0.015	0.015	0.000	0.000	0.000	0.000
398	A	636	HOH	0	0.005	-0.005	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	637	HOH	0	-0.044	-0.044	15.211	-0.012	-0.012	0.000	0.000	0.000	0.000
400	A	638	HOH	0	0.006	0.003	36.260	0.000	0.000	0.000	0.000	0.000	0.000
401	A	639	HOH	0	-0.036	-0.019	1.951	-7.879	-9.089	5.148	-2.003	-1.934	0.028
402	A	640	HOH	0	-0.009	-0.014	13.390	-0.014	-0.014	0.000	0.000	0.000	0.000
403	A	643	HOH	0	0.012	0.001	10.484	0.001	0.001	0.000	0.000	0.000	0.000
404	A	648	HOH	0	-0.012	-0.014	28.587	0.005	0.005	0.000	0.000	0.000	0.000
405	A	651	HOH	0	0.015	-0.007	27.317	0.002	0.002	0.000	0.000	0.000	0.000
406	A	654	HOH	0	-0.028	-0.032	25.550	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	656	HOH	0	0.023	0.010	26.267	0.004	0.004	0.000	0.000	0.000	0.000
408	A	657	HOH	0	-0.036	-0.032	19.096	0.007	0.007	0.000	0.000	0.000	0.000
409	A	659	HOH	0	-0.011	-0.010	12.720	-0.024	-0.024	0.000	0.000	0.000	0.000
410	A	661	HOH	0	-0.016	-0.023	9.841	-0.081	-0.081	0.000	0.000	0.000	0.000
411	A	666	HOH	0	0.000	-0.007	12.475	-0.014	-0.014	0.000	0.000	0.000	0.000
412	A	674	HOH	0	0.011	0.003	18.205	0.001	0.001	0.000	0.000	0.000	0.000
413	A	677	HOH	0	-0.018	-0.024	10.677	-0.075	-0.075	0.000	0.000	0.000	0.000
414	A	683	HOH	0	-0.038	-0.030	14.634	-0.004	-0.004	0.000	0.000	0.000	0.000
415	A	688	HOH	0	-0.002	-0.005	30.051	0.001	0.001	0.000	0.000	0.000	0.000
416	A	689	HOH	0	-0.007	-0.019	27.495	0.000	0.000	0.000	0.000	0.000	0.000
417	A	690	HOH	0	0.006	-0.002	36.902	0.000	0.000	0.000	0.000	0.000	0.000
418	A	693	HOH	0	0.006	-0.007	11.996	0.055	0.055	0.000	0.000	0.000	0.000
419	A	694	HOH	0	0.013	0.004	12.813	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #420(A:404:YRL )