FMO DATABASE

FMODB ID: KR4R3

Calculation Name: 7AR5-A-Xray89

Preferred Name:

Target Type:

Ligand Name: s-hydroxycysteine

ligand 3-letter code: CSO

PDB ID: 7AR5

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	406
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4718428.122111
FMO2-HF: Nuclear repulsion	4589061.359601
FMO2-HF: Total energy	-129366.762511
FMO2-MP2: Total energy	-129729.50367

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.
-5.939	-1.934	0.941	-2.272	-2.674	-0.012

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 : -0.023 / q_NPA : -0.006

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	-0.002	-0.008	3.816	-2.233	-0.343	-0.015	-1.021	-0.854	0.005
4	A	4	ARG	1	0.944	0.964	6.694	1.643	1.643	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.846	0.906	9.815	0.405	0.405	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.034	-0.006	9.469	-0.020	-0.020	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.035	0.027	13.212	0.073	0.073	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.006	15.603	-0.089	-0.089	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.007	-0.013	16.167	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	-0.016	18.636	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.021	0.024	22.037	0.036	0.036	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.898	0.952	23.067	0.349	0.349	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.046	0.032	25.108	0.028	0.028	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.809	-0.873	23.950	-0.334	-0.334	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.044	-0.008	28.132	0.019	0.019	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.050	-0.027	30.067	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.043	0.016	30.240	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.019	-0.009	33.123	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.012	-0.004	36.767	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.008	-0.007	39.164	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.012	-0.003	42.010	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.040	-0.004	45.135	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.008	-0.001	47.987	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.010	-0.021	48.551	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.015	43.596	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.028	0.016	40.512	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.020	38.382	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.028	-0.022	34.613	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.003	36.662	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.000	-0.002	31.116	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.016	34.984	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.006	31.907	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.769	-0.864	35.942	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.860	-0.911	38.461	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.005	0.001	40.080	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.005	38.742	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.034	-0.026	36.662	0.009	0.009	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.004	37.523	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	0.017	37.315	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.877	0.912	39.936	0.097	0.097	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.053	-0.048	39.224	0.008	0.008	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.016	0.010	42.700	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.054	-0.034	44.342	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.077	-0.026	46.839	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.017	-0.033	48.182	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.013	-0.026	47.460	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.941	-0.961	49.149	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.780	-0.851	50.303	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.031	0.021	43.562	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.024	0.038	47.498	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.071	-0.052	49.718	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.045	47.642	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.006	0.003	50.874	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.038	-0.023	45.229	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.787	-0.864	50.385	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.868	-0.923	52.924	-0.060	-0.060	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.048	-0.034	50.690	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.008	49.118	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.019	0.007	52.152	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.866	0.942	55.485	0.065	0.065	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.848	0.953	50.648	0.080	0.080	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.026	-0.001	53.993	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.037	0.019	51.079	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.018	0.021	50.706	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.021	-0.010	51.927	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.013	0.013	46.500	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	-0.007	46.770	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.019	0.010	41.266	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.034	-0.015	41.116	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.061	0.031	37.481	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.011	37.101	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.011	37.719	0.003	0.003	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.007	0.007	40.015	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.006	-0.003	42.171	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.008	0.003	40.243	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.906	0.967	44.860	0.088	0.088	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.008	0.009	46.008	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.030	-0.021	48.320	0.005	0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.017	-0.008	49.141	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.028	-0.003	47.579	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.003	0.018	46.554	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.005	0.014	45.621	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.002	0.009	41.006	0.000	0.000	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.040	-0.015	41.521	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.020	-0.011	40.442	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.008	0.002	37.784	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.026	-0.013	41.152	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.879	0.945	40.934	0.108	0.108	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.014	-0.019	42.794	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.855	0.927	43.553	0.098	0.098	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.015	-0.011	42.197	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.885	-0.948	45.445	-0.098	-0.098	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.045	-0.021	41.780	0.002	0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.016	-0.001	39.912	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.006	0.012	33.909	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.008	0.010	36.321	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.881	0.935	31.337	0.184	0.184	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.000	0.015	31.213	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.035	-0.002	27.809	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.931	0.947	27.972	0.230	0.230	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.069	-0.053	28.437	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.870	0.887	26.868	0.249	0.249	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.009	0.010	30.266	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.003	-0.005	27.896	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.815	0.896	30.560	0.131	0.131	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.024	-0.013	25.661	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.009	27.185	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.011	0.008	26.685	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.033	0.010	24.217	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.069	-0.021	22.026	-0.044	-0.044	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.024	-0.033	17.760	0.015	0.015	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.021	-0.006	20.818	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.044	0.030	18.984	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.004	0.007	21.230	0.037	0.037	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.003	0.013	23.569	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.030	0.027	25.695	0.028	0.028	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.028	-0.004	28.089	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.034	0.014	30.591	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.010	34.546	0.002	0.002	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.029	0.019	35.171	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.060	-0.015	32.739	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.001	-0.027	27.492	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.062	-0.017	28.088	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.023	-0.001	23.983	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.002	0.001	19.490	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.025	0.029	19.274	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.012	0.007	16.126	0.044	0.044	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.061	-0.014	18.992	0.024	0.024	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.043	0.014	20.985	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.002	0.029	22.535	0.022	0.022	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.711	0.824	23.320	0.189	0.189	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.014	0.005	26.519	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.042	0.000	29.485	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.005	-0.009	30.849	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.009	-0.006	30.953	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.011	0.001	26.609	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.892	0.956	25.659	0.179	0.179	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.024	0.019	25.297	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.025	-0.020	26.316	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.014	-0.017	28.014	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.054	0.043	31.286	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.050	0.021	34.288	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.027	0.019	37.122	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.014	0.004	32.080	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.030	0.000	33.441	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.063	0.016	35.052	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.061	-0.023	29.585	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.005	-0.011	28.166	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.029	-0.026	25.678	-0.021	-0.021	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.037	-0.038	21.702	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.036	0.003	20.424	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.050	-0.016	20.033	0.039	0.039	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.898	-0.946	19.619	-0.378	-0.378	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.004	0.007	20.108	0.031	0.031	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.839	-0.945	21.474	-0.273	-0.273	0.000	0.000	0.000	0.000
156	A	156	CYM	-1	-0.862	-0.855	24.200	-0.214	-0.214	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.024	0.011	24.404	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.001	0.005	25.065	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.057	0.022	26.072	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.003	0.013	26.248	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.023	0.016	28.161	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.036	0.045	30.019	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.014	31.297	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.003	-0.002	33.082	0.012	0.012	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.031	-0.005	35.683	0.008	0.008	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.865	-0.915	34.073	-0.148	-0.148	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.018	0.020	36.021	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.030	-0.002	37.638	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.036	-0.027	36.071	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.022	34.516	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.004	31.174	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.051	-0.042	30.286	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.031	0.011	32.093	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.033	-0.002	33.488	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.033	-0.003	34.307	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.739	-0.845	32.728	-0.153	-0.153	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.013	-0.005	31.324	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.849	-0.865	35.015	-0.114	-0.114	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.030	0.019	37.233	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.004	-0.008	37.613	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.048	0.006	36.497	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.075	-0.013	30.517	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.019	34.613	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.048	-0.017	36.353	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.029	-0.001	34.858	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.034	0.023	39.947	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.679	-0.780	41.412	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.889	0.937	42.752	0.075	0.075	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.008	-0.010	43.982	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.003	-0.012	44.536	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.008	-0.003	43.563	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	-0.012	-0.009	40.935	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.017	40.361	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.040	0.033	35.232	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.004	-0.009	36.737	0.006	0.006	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.030	0.009	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.761	-0.835	28.829	-0.144	-0.144	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.004	-0.003	29.062	0.009	0.009	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.007	-0.002	23.111	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.037	0.002	22.358	0.013	0.013	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.021	21.749	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.000	20.403	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.031	0.027	18.186	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.013	16.868	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.003	-0.007	16.452	0.006	0.006	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.018	0.019	14.862	0.014	0.014	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.016	-0.015	12.213	0.009	0.009	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.010	0.002	11.599	0.008	0.008	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.029	11.899	0.070	0.070	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.038	0.017	8.659	0.061	0.061	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.021	-0.009	7.134	-0.047	-0.047	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.018	-0.005	7.656	0.260	0.260	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.067	-0.032	5.186	0.303	0.303	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.044	-0.040	2.573	-3.819	-1.807	0.958	-1.239	-1.731	-0.017
215	A	215	GLY	0	-0.010	0.009	4.289	1.314	1.315	-0.001	-0.006	0.006	0.000
216	A	216	ASP	-1	-0.868	-0.928	7.141	0.387	0.387	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.977	0.970	9.698	-0.905	-0.905	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.059	-0.033	12.618	-0.072	-0.072	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.014	0.005	12.194	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.018	0.017	13.961	-0.035	-0.035	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.003	-0.002	17.701	0.011	0.011	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.935	0.970	21.376	-0.202	-0.202	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.014	0.006	23.977	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.014	24.177	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.022	-0.031	25.624	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.004	0.012	28.199	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.048	0.022	27.712	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.018	-0.021	29.882	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.824	-0.882	30.702	0.026	0.026	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.036	0.014	24.329	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.001	28.919	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.025	0.003	30.835	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.021	-0.009	28.019	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.010	-0.001	27.958	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.001	0.001	29.148	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.886	0.956	32.183	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.018	28.130	0.004	0.004	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.008	0.010	28.980	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.021	0.002	21.725	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.848	-0.886	25.966	-0.130	-0.130	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.029	-0.012	27.740	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.008	0.002	23.657	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.028	-0.009	27.580	0.011	0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.017	-0.006	27.257	0.005	0.005	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.838	-0.902	27.067	-0.085	-0.085	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.019	0.024	23.891	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.033	-0.015	22.677	-0.011	-0.011	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.780	-0.864	22.658	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.014	0.002	19.767	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.016	0.003	17.509	-0.031	-0.031	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.035	0.028	18.214	0.014	0.014	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.036	-0.025	16.199	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.026	11.861	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.059	-0.033	14.584	0.057	0.057	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.017	17.102	0.042	0.042	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.053	-0.017	8.987	-0.022	-0.022	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.047	11.001	0.081	0.081	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.001	0.013	13.513	0.062	0.062	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.029	0.002	14.227	0.010	0.010	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.053	0.049	17.750	-0.041	-0.041	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.071	0.024	19.990	0.006	0.006	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.001	-0.002	21.191	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.752	-0.827	20.936	0.103	0.103	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.015	14.349	0.020	0.020	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.053	-0.028	19.514	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.028	0.029	22.566	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.009	-0.015	18.731	0.009	0.009	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.021	-0.005	20.037	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.842	0.923	21.369	-0.041	-0.041	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.830	-0.907	23.254	0.068	0.068	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.006	0.012	17.917	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.028	0.009	22.552	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.010	0.001	25.308	-0.011	-0.011	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.087	-0.040	25.460	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.010	0.028	24.326	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.007	0.001	17.089	0.010	0.010	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.075	-0.042	20.840	0.020	0.020	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.023	0.010	22.532	0.017	0.017	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.899	0.975	17.398	-0.207	-0.207	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.016	0.000	14.121	-0.039	-0.039	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.033	-0.003	12.052	0.089	0.089	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.004	0.007	6.776	-0.100	-0.100	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.007	10.174	-0.153	-0.153	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.016	0.004	12.763	-0.039	-0.039	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.019	-0.011	15.606	0.056	0.056	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.042	-0.012	18.350	0.015	0.015	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	-0.020	17.747	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.798	-0.881	14.889	-0.374	-0.374	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.704	-0.816	17.330	-0.206	-0.206	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.754	-0.848	18.136	-0.323	-0.323	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	0.000	11.778	-0.065	-0.065	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.019	-0.008	15.678	0.052	0.052	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.005	15.018	-0.069	-0.069	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.045	0.034	14.439	-0.057	-0.057	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.682	-0.775	13.481	-0.602	-0.602	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.003	0.001	9.671	-0.187	-0.187	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.011	0.003	9.552	-0.162	-0.162	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.839	0.943	10.468	0.560	0.560	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.009	-0.020	6.578	-0.457	-0.457	0.000	0.000	0.000	0.000
300	A	300	CSO	0	-0.036	-0.025	4.559	-0.429	-0.327	-0.001	-0.006	-0.095	0.000
301	A	301	SER	0	-0.067	-0.053	6.430	0.199	0.199	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.010	0.012	8.624	0.088	0.088	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.019	9.280	0.150	0.150	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.022	-0.013	12.728	-0.106	-0.106	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.980	-0.980	14.854	-0.424	-0.424	0.000	0.000	0.000	0.000
306	A	502	HOH	0	-0.018	-0.013	57.540	0.001	0.001	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.019	-0.012	11.774	-0.074	-0.074	0.000	0.000	0.000	0.000
308	A	521	HOH	0	-0.029	-0.028	16.233	0.036	0.036	0.000	0.000	0.000	0.000
309	A	530	HOH	0	-0.019	-0.027	16.272	0.009	0.009	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.013	-0.014	51.611	0.002	0.002	0.000	0.000	0.000	0.000
311	A	541	HOH	0	-0.016	-0.022	23.013	0.012	0.012	0.000	0.000	0.000	0.000
312	A	544	HOH	0	-0.019	-0.013	21.647	0.001	0.001	0.000	0.000	0.000	0.000
313	A	548	HOH	0	-0.026	-0.022	37.434	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	551	HOH	0	0.005	-0.012	19.290	0.015	0.015	0.000	0.000	0.000	0.000
315	A	557	HOH	0	-0.010	-0.016	28.909	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	560	HOH	0	-0.059	-0.055	28.907	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	561	HOH	0	-0.019	-0.034	25.038	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	567	HOH	0	-0.006	-0.025	28.867	0.003	0.003	0.000	0.000	0.000	0.000
319	A	569	HOH	0	-0.018	-0.025	21.175	0.009	0.009	0.000	0.000	0.000	0.000
320	A	573	HOH	0	-0.023	-0.021	27.948	0.000	0.000	0.000	0.000	0.000	0.000
321	A	577	HOH	0	-0.034	-0.026	27.359	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	579	HOH	0	-0.047	-0.043	26.507	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	581	HOH	0	-0.008	-0.007	27.088	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	582	HOH	0	-0.011	-0.016	27.346	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	583	HOH	0	0.009	0.006	47.040	0.000	0.000	0.000	0.000	0.000	0.000
326	A	585	HOH	0	-0.028	-0.022	39.795	0.002	0.002	0.000	0.000	0.000	0.000
327	A	586	HOH	0	0.031	0.013	50.054	0.000	0.000	0.000	0.000	0.000	0.000
328	A	587	HOH	0	-0.062	-0.056	25.591	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	588	HOH	0	-0.013	-0.014	18.162	-0.028	-0.028	0.000	0.000	0.000	0.000
330	A	590	HOH	0	-0.031	-0.038	20.735	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	591	HOH	0	0.021	0.010	21.506	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	594	HOH	0	-0.008	-0.012	24.104	0.009	0.009	0.000	0.000	0.000	0.000
333	A	595	HOH	0	-0.005	-0.001	37.746	0.002	0.002	0.000	0.000	0.000	0.000
334	A	596	HOH	0	-0.061	-0.047	23.445	0.002	0.002	0.000	0.000	0.000	0.000
335	A	598	HOH	0	-0.017	-0.026	33.086	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	599	HOH	0	0.024	0.001	55.486	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	603	HOH	0	-0.016	-0.025	15.837	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	610	HOH	0	-0.019	-0.015	23.491	0.005	0.005	0.000	0.000	0.000	0.000
339	A	614	HOH	0	-0.014	-0.028	38.213	0.000	0.000	0.000	0.000	0.000	0.000
340	A	616	HOH	0	-0.010	-0.019	35.262	0.003	0.003	0.000	0.000	0.000	0.000
341	A	619	HOH	0	-0.007	-0.009	32.318	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	622	HOH	0	0.000	0.003	26.377	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	624	HOH	0	-0.013	0.008	27.578	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	625	HOH	0	-0.021	-0.020	19.863	0.016	0.016	0.000	0.000	0.000	0.000
345	A	632	HOH	0	-0.040	-0.037	23.789	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	636	HOH	0	-0.013	-0.016	17.509	0.010	0.010	0.000	0.000	0.000	0.000
347	A	637	HOH	0	-0.024	-0.029	43.493	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	638	HOH	0	0.035	0.013	23.270	0.008	0.008	0.000	0.000	0.000	0.000
349	A	640	HOH	0	-0.025	-0.034	29.301	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	643	HOH	0	-0.022	-0.024	22.962	0.008	0.008	0.000	0.000	0.000	0.000
351	A	645	HOH	0	-0.009	-0.005	50.917	0.000	0.000	0.000	0.000	0.000	0.000
352	A	646	HOH	0	-0.012	-0.028	25.186	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	650	HOH	0	0.022	0.000	31.704	0.000	0.000	0.000	0.000	0.000	0.000
354	A	651	HOH	0	-0.021	-0.018	36.935	0.003	0.003	0.000	0.000	0.000	0.000
355	A	652	HOH	0	-0.017	-0.022	27.061	-0.002	-0.002	0.000	0.000	0.000	0.000
356	A	656	HOH	0	-0.021	-0.043	16.381	-0.021	-0.021	0.000	0.000	0.000	0.000
357	A	660	HOH	0	-0.006	-0.015	48.315	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	662	HOH	0	-0.012	-0.011	24.306	0.001	0.001	0.000	0.000	0.000	0.000
359	A	664	HOH	0	-0.014	-0.015	27.552	0.002	0.002	0.000	0.000	0.000	0.000
360	A	668	HOH	0	-0.027	-0.029	41.221	0.001	0.001	0.000	0.000	0.000	0.000
361	A	674	HOH	0	-0.006	-0.008	50.227	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	678	HOH	0	-0.039	-0.038	40.773	0.000	0.000	0.000	0.000	0.000	0.000
363	A	682	HOH	0	-0.011	-0.012	41.304	0.002	0.002	0.000	0.000	0.000	0.000
364	A	688	HOH	0	-0.015	-0.005	28.278	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	689	HOH	0	-0.018	-0.018	46.590	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	696	HOH	0	0.031	0.012	43.809	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	697	HOH	0	0.017	0.004	41.694	0.000	0.000	0.000	0.000	0.000	0.000
368	A	699	HOH	0	-0.009	-0.009	11.892	-0.012	-0.012	0.000	0.000	0.000	0.000
369	A	705	HOH	0	-0.002	-0.016	53.351	0.001	0.001	0.000	0.000	0.000	0.000
370	A	706	HOH	0	-0.025	-0.016	51.446	0.000	0.000	0.000	0.000	0.000	0.000
371	A	707	HOH	0	-0.050	-0.041	42.117	0.001	0.001	0.000	0.000	0.000	0.000
372	A	708	HOH	0	-0.017	-0.024	45.427	0.001	0.001	0.000	0.000	0.000	0.000
373	A	709	HOH	0	-0.003	-0.008	41.156	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	712	HOH	0	-0.009	0.001	13.617	-0.054	-0.054	0.000	0.000	0.000	0.000
375	A	713	HOH	0	0.010	0.009	23.341	0.009	0.009	0.000	0.000	0.000	0.000
376	A	718	HOH	0	-0.012	-0.028	31.224	0.002	0.002	0.000	0.000	0.000	0.000
377	A	723	HOH	0	-0.024	-0.032	53.614	0.000	0.000	0.000	0.000	0.000	0.000
378	A	725	HOH	0	0.002	-0.003	53.323	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	726	HOH	0	-0.020	-0.013	30.540	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	727	HOH	0	-0.018	-0.012	54.346	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	732	HOH	0	-0.028	-0.035	50.361	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	735	HOH	0	-0.013	0.001	48.051	0.001	0.001	0.000	0.000	0.000	0.000
383	A	737	HOH	0	0.003	-0.005	22.422	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	738	HOH	0	0.017	-0.002	30.648	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	743	HOH	0	0.017	0.014	55.316	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	746	HOH	0	0.017	-0.005	19.641	-0.008	-0.008	0.000	0.000	0.000	0.000
387	A	749	HOH	0	-0.006	-0.003	35.506	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	752	HOH	0	-0.005	-0.004	53.041	0.000	0.000	0.000	0.000	0.000	0.000
389	A	756	HOH	0	-0.010	-0.007	25.104	0.005	0.005	0.000	0.000	0.000	0.000
390	A	759	HOH	0	0.013	0.002	18.051	0.016	0.016	0.000	0.000	0.000	0.000
391	A	760	HOH	0	-0.006	-0.010	32.350	0.001	0.001	0.000	0.000	0.000	0.000
392	A	761	HOH	0	-0.007	-0.011	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	773	HOH	0	0.002	0.002	32.948	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	791	HOH	0	-0.020	-0.017	17.587	-0.018	-0.018	0.000	0.000	0.000	0.000
395	A	813	HOH	0	-0.003	-0.008	51.602	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	845	HOH	0	-0.034	-0.034	39.680	0.002	0.002	0.000	0.000	0.000	0.000
397	A	854	HOH	0	-0.024	-0.025	23.313	0.002	0.002	0.000	0.000	0.000	0.000
398	A	857	HOH	0	-0.025	-0.020	53.364	0.000	0.000	0.000	0.000	0.000	0.000
399	A	859	HOH	0	0.002	-0.002	29.250	0.003	0.003	0.000	0.000	0.000	0.000
400	A	862	HOH	0	-0.022	-0.012	53.873	0.001	0.001	0.000	0.000	0.000	0.000
401	A	865	HOH	0	-0.031	-0.029	29.651	0.002	0.002	0.000	0.000	0.000	0.000
402	A	875	HOH	0	-0.005	-0.004	30.492	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	882	HOH	0	-0.042	-0.033	42.266	0.002	0.002	0.000	0.000	0.000	0.000
404	A	886	HOH	0	-0.023	-0.015	25.256	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	888	HOH	0	0.006	0.006	26.504	0.001	0.001	0.000	0.000	0.000	0.000
406	A	895	HOH	0	-0.016	-0.015	43.570	0.000	0.000	0.000	0.000	0.000	0.000

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