FMO DATABASE

FMODB ID: V2381

Calculation Name: 7ALH-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ALH

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:

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	385
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4619577.508144
FMO2-HF: Nuclear repulsion	4491881.669284
FMO2-HF: Total energy	-127695.838859
FMO2-MP2: Total energy	-128054.193598

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.
-5.411	-1.598	0.902	-2.209	-2.506	-0.011

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 : -0.017 / q_NPA : -0.002

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	0.003	-0.004	3.802	-2.537	-0.521	-0.012	-1.080	-0.924	0.005
4	A	4	ARG	1	0.940	0.958	6.592	1.522	1.522	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.827	0.900	9.706	0.370	0.370	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.021	0.003	8.493	0.067	0.067	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.044	0.038	13.178	0.074	0.074	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.021	0.001	15.631	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.011	0.000	16.182	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.007	18.686	0.024	0.024	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.031	22.080	0.033	0.033	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.914	0.952	21.634	0.362	0.362	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.042	0.029	25.254	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.845	-0.905	23.947	-0.306	-0.306	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.057	-0.015	28.158	0.017	0.017	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.049	-0.028	30.202	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.051	0.014	30.297	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.010	33.179	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.006	0.007	36.801	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.012	39.205	0.005	0.005	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.045	0.023	42.022	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.030	0.007	45.167	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.008	48.061	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.022	-0.021	48.696	0.000	0.000	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.020	0.009	43.733	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.008	-0.018	40.700	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.065	-0.027	38.420	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.034	-0.024	34.649	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.020	0.006	36.672	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	0.000	31.278	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.024	-0.019	35.079	0.007	0.007	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.004	0.001	32.125	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.774	-0.868	36.180	-0.125	-0.125	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.819	-0.889	38.670	-0.101	-0.101	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.009	40.262	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.003	38.840	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.036	-0.022	36.751	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.007	37.673	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.034	0.020	37.380	0.005	0.005	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.868	0.917	39.997	0.084	0.084	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.039	-0.044	39.540	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.037	0.015	42.694	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.063	-0.038	44.323	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.025	46.628	0.005	0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.019	-0.036	47.661	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.035	-0.005	47.994	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.958	-0.976	49.070	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.751	-0.838	50.106	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.042	0.026	43.416	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.007	0.015	47.540	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.105	-0.059	49.803	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.013	0.036	47.655	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.006	0.001	50.882	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.034	-0.030	45.324	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.812	-0.885	50.441	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.820	-0.907	52.962	-0.052	-0.052	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.098	-0.060	50.659	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.023	-0.016	49.123	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.011	0.023	52.246	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.853	0.941	55.634	0.058	0.058	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.955	50.700	0.071	0.071	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	-0.004	54.070	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.043	0.027	51.315	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.029	0.027	50.951	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.050	-0.023	52.156	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.012	0.007	46.663	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.008	46.782	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.010	-0.004	41.326	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.045	-0.015	40.765	0.006	0.006	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.046	0.015	37.735	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.017	37.306	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.004	-0.011	37.855	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.030	-0.009	40.078	0.007	0.007	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.016	0.018	42.140	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.018	0.014	40.308	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.905	0.960	44.906	0.080	0.080	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.024	0.015	46.116	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.049	-0.040	48.408	0.004	0.004	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.010	49.284	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.001	47.748	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.042	-0.010	46.906	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.015	0.019	45.732	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.020	0.001	41.254	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.022	0.004	41.440	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.010	0.032	40.469	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.011	0.003	37.857	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.015	-0.014	41.231	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.886	0.943	41.163	0.093	0.093	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.012	42.937	0.007	0.007	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.816	0.909	43.700	0.089	0.089	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.008	-0.011	42.318	0.004	0.004	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.871	-0.932	45.589	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.015	41.890	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.014	-0.001	40.194	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.008	-0.013	34.034	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.002	0.006	36.526	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.916	0.961	31.474	0.167	0.167	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.010	0.020	31.433	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.025	0.002	28.075	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.881	0.910	28.162	0.201	0.201	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.050	-0.042	28.586	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.954	0.970	28.886	0.178	0.178	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.019	0.017	30.303	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.010	-0.010	27.298	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.818	0.890	30.664	0.110	0.110	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.037	-0.015	25.656	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.028	0.005	27.344	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.010	-0.001	26.837	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.041	0.017	24.244	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.007	21.227	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.025	-0.033	17.894	0.012	0.012	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.015	-0.007	20.920	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.020	0.018	19.023	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.003	0.005	21.269	0.032	0.032	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.008	0.011	23.602	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.037	0.036	25.734	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.044	-0.002	28.050	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.019	0.001	30.535	0.014	0.014	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.006	34.492	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.019	0.014	35.183	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.065	-0.021	32.716	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.001	-0.026	27.455	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.061	-0.029	27.971	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.003	23.911	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.010	-0.002	19.411	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.001	0.018	19.275	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.002	16.299	0.022	0.022	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.049	-0.009	19.045	0.022	0.022	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.053	0.016	21.063	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.007	0.027	22.650	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.708	0.831	23.421	0.154	0.154	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.018	0.012	26.571	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.023	0.013	29.573	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.024	-0.005	30.884	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	THR	0	0.000	-0.001	30.964	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.008	0.005	26.612	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.915	0.950	25.695	0.143	0.143	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.017	0.012	25.314	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.034	-0.018	26.344	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.006	-0.001	28.001	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.063	0.048	31.245	0.013	0.013	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.050	0.015	34.181	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.053	0.034	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.008	0.001	32.108	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.027	-0.002	33.442	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.055	0.015	35.098	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.056	-0.025	29.628	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.009	28.322	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.023	25.706	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.041	-0.039	21.825	0.019	0.019	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.029	-0.003	20.439	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.064	-0.021	20.064	0.032	0.032	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.906	-0.945	19.724	-0.321	-0.321	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.060	0.029	20.032	0.041	0.041	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.842	-0.907	21.207	-0.232	-0.232	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.034	-0.015	24.261	0.024	0.024	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.002	-0.003	24.465	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.003	0.005	25.175	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.065	0.026	26.128	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.018	0.016	26.304	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.016	0.019	28.160	0.012	0.012	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.033	0.037	30.037	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.011	0.005	31.330	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.001	0.000	33.102	0.010	0.010	0.000	0.000	0.000	0.000
165	A	165	MET	0	-0.009	0.013	35.782	0.006	0.006	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.890	-0.926	34.101	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.012	0.016	36.021	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.027	0.003	37.569	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.030	36.111	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.010	0.014	34.434	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.046	-0.004	31.030	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.023	-0.028	30.302	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.029	0.013	32.137	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.003	33.558	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.027	-0.002	34.385	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.740	-0.850	32.779	-0.132	-0.132	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.009	-0.007	31.522	0.005	0.005	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.872	-0.889	35.043	-0.097	-0.097	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.020	0.016	37.337	0.007	0.007	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.022	37.709	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.038	0.001	36.572	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.073	-0.013	30.541	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.038	0.012	34.677	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.005	0.009	36.422	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.046	0.003	34.833	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.048	0.030	39.960	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.707	-0.778	41.467	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.931	0.962	42.741	0.062	0.062	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.011	-0.006	43.981	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.018	-0.018	44.434	0.006	0.006	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.009	-0.002	43.714	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.018	0.010	40.832	0.001	0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.005	0.010	40.296	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.050	0.020	35.177	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.012	0.015	36.591	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.016	-0.015	34.147	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.766	-0.872	29.352	-0.118	-0.118	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.001	-0.002	28.966	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.035	-0.032	23.173	-0.016	-0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.045	-0.009	22.428	0.011	0.011	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.017	-0.025	21.853	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.019	0.000	20.494	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.016	-0.004	18.268	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.019	0.012	16.940	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.009	-0.006	16.510	0.010	0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.022	0.017	14.955	0.018	0.018	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.023	-0.017	12.259	0.015	0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.004	-0.001	11.657	0.017	0.017	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.002	-0.025	12.041	0.066	0.066	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.029	0.017	8.583	0.066	0.066	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.010	-0.010	7.183	0.015	0.015	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.022	-0.004	7.958	0.262	0.262	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.036	-0.006	5.210	0.248	0.248	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.023	-0.024	2.572	-3.179	-1.366	0.915	-1.125	-1.603	-0.016
215	A	215	GLY	0	-0.008	0.010	4.420	1.078	1.062	-0.001	-0.004	0.021	0.000
216	A	216	ASP	-1	-0.866	-0.934	7.358	0.438	0.438	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.970	0.962	9.896	-0.970	-0.970	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.059	-0.027	12.837	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.012	0.001	12.400	-0.036	-0.036	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.014	0.007	14.012	-0.034	-0.034	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.012	-0.009	17.778	0.009	0.009	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.922	0.957	21.497	-0.182	-0.182	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.030	-0.006	24.507	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.052	0.000	24.485	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.036	-0.045	25.853	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.010	0.010	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.059	0.031	27.735	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.033	-0.024	30.006	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.822	-0.877	30.872	0.037	0.037	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.042	0.020	24.386	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.028	0.000	29.092	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.023	0.003	30.950	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.009	28.383	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.015	0.001	28.179	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.015	0.005	29.314	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.906	0.971	32.488	-0.012	-0.012	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.019	-0.006	28.190	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.011	0.002	29.066	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.033	0.021	21.888	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.849	-0.894	26.208	-0.104	-0.104	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.018	-0.006	27.811	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.010	0.003	23.672	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.022	-0.011	27.638	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.009	-0.021	27.345	0.004	0.004	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.862	-0.923	27.191	-0.063	-0.063	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.030	0.021	23.959	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.048	-0.022	22.796	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.858	-0.906	22.786	-0.035	-0.035	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.008	0.003	19.996	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.017	0.004	17.531	-0.026	-0.026	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.032	0.027	18.414	0.016	0.016	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.036	-0.027	16.344	0.025	0.025	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.040	0.028	11.984	0.016	0.016	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.050	-0.028	14.685	0.053	0.053	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.029	-0.022	17.138	0.038	0.038	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.044	-0.016	8.984	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.043	-0.045	11.138	0.071	0.071	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.001	0.018	13.613	0.052	0.052	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.030	-0.001	14.404	0.006	0.006	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.046	0.044	17.889	-0.034	-0.034	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.074	0.027	20.072	0.005	0.005	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.013	-0.012	21.279	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.751	-0.835	21.058	0.114	0.114	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.023	0.008	14.441	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.058	-0.030	19.598	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.029	0.029	22.697	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.010	-0.006	19.022	0.015	0.015	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.009	-0.004	20.042	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.854	0.932	21.501	-0.053	-0.053	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.832	-0.904	23.437	0.077	0.077	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.009	0.004	18.069	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.057	-0.009	22.682	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.059	-0.024	25.427	-0.012	-0.012	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.074	-0.045	25.533	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.000	0.014	24.333	0.004	0.004	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.013	0.001	17.524	0.022	0.022	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.091	-0.051	21.240	0.026	0.026	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.019	22.472	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.901	0.976	17.490	-0.208	-0.208	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.017	-0.002	14.140	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.028	-0.004	12.130	0.081	0.081	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.006	0.008	6.848	-0.092	-0.092	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.012	0.006	10.230	-0.150	-0.150	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.025	0.003	12.767	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.037	-0.001	15.653	0.054	0.054	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.048	-0.021	18.430	0.009	0.009	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.011	-0.014	17.771	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.779	-0.872	14.804	-0.327	-0.327	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.732	-0.823	17.410	-0.164	-0.164	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.752	-0.832	18.106	-0.285	-0.285	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.037	-0.014	11.694	-0.062	-0.062	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.001	-0.001	15.752	0.045	0.045	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.028	-0.004	15.127	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.027	0.014	14.544	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.737	-0.792	13.586	-0.520	-0.520	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.021	0.009	9.782	-0.174	-0.174	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.038	0.020	9.555	-0.135	-0.135	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.863	0.936	10.529	0.584	0.584	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.019	-0.027	6.651	-0.435	-0.435	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.041	5.491	-0.566	-0.566	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.061	-0.043	6.573	0.235	0.235	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.014	0.008	8.328	0.087	0.087	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.045	-0.017	9.153	0.137	0.137	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.006	-0.008	12.691	-0.115	-0.115	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.981	-0.981	14.717	-0.356	-0.356	0.000	0.000	0.000	0.000
306	A	401	HOH	0	-0.006	-0.010	47.035	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	412	HOH	0	-0.061	-0.053	35.298	0.001	0.001	0.000	0.000	0.000	0.000
308	A	417	HOH	0	-0.015	-0.029	22.884	0.009	0.009	0.000	0.000	0.000	0.000
309	A	419	HOH	0	-0.002	-0.004	28.083	0.007	0.007	0.000	0.000	0.000	0.000
310	A	420	HOH	0	-0.060	-0.055	29.081	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	421	HOH	0	-0.026	-0.011	27.757	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	422	HOH	0	-0.021	-0.023	24.604	0.005	0.005	0.000	0.000	0.000	0.000
313	A	424	HOH	0	-0.005	-0.023	28.938	0.003	0.003	0.000	0.000	0.000	0.000
314	A	426	HOH	0	0.051	0.027	23.455	0.006	0.006	0.000	0.000	0.000	0.000
315	A	428	HOH	0	-0.049	-0.038	27.933	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	435	HOH	0	0.009	0.000	15.359	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	442	HOH	0	-0.018	-0.026	16.379	0.010	0.010	0.000	0.000	0.000	0.000
318	A	445	HOH	0	-0.031	-0.036	21.046	0.000	0.000	0.000	0.000	0.000	0.000
319	A	446	HOH	0	-0.004	-0.007	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	447	HOH	0	-0.022	-0.014	14.416	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	449	HOH	0	-0.011	-0.011	18.304	-0.024	-0.024	0.000	0.000	0.000	0.000
322	A	451	HOH	0	-0.046	-0.034	39.777	0.001	0.001	0.000	0.000	0.000	0.000
323	A	457	HOH	0	-0.012	-0.021	21.415	0.017	0.017	0.000	0.000	0.000	0.000
324	A	460	HOH	0	-0.015	-0.005	26.268	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	462	HOH	0	0.014	-0.005	21.180	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	467	HOH	0	-0.024	-0.022	27.569	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	469	HOH	0	-0.021	-0.028	31.479	0.004	0.004	0.000	0.000	0.000	0.000
328	A	470	HOH	0	-0.019	-0.027	33.183	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	471	HOH	0	0.015	-0.004	31.848	0.000	0.000	0.000	0.000	0.000	0.000
330	A	473	HOH	0	-0.020	-0.028	38.414	0.000	0.000	0.000	0.000	0.000	0.000
331	A	474	HOH	0	-0.025	-0.024	42.154	0.001	0.001	0.000	0.000	0.000	0.000
332	A	476	HOH	0	-0.024	-0.043	16.464	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	478	HOH	0	0.000	-0.006	41.733	0.000	0.000	0.000	0.000	0.000	0.000
334	A	479	HOH	0	-0.002	0.001	37.955	0.002	0.002	0.000	0.000	0.000	0.000
335	A	480	HOH	0	0.004	-0.001	23.115	0.005	0.005	0.000	0.000	0.000	0.000
336	A	481	HOH	0	-0.039	-0.035	40.851	0.000	0.000	0.000	0.000	0.000	0.000
337	A	483	HOH	0	-0.039	-0.038	46.136	0.001	0.001	0.000	0.000	0.000	0.000
338	A	484	HOH	0	0.008	-0.001	50.155	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	487	HOH	0	-0.004	-0.015	53.470	0.001	0.001	0.000	0.000	0.000	0.000
340	A	488	HOH	0	-0.004	-0.003	41.162	0.002	0.002	0.000	0.000	0.000	0.000
341	A	491	HOH	0	-0.006	-0.022	45.431	0.001	0.001	0.000	0.000	0.000	0.000
342	A	492	HOH	0	0.005	-0.009	34.101	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	493	HOH	0	-0.017	-0.048	43.177	0.001	0.001	0.000	0.000	0.000	0.000
344	A	498	HOH	0	0.012	0.000	43.472	0.001	0.001	0.000	0.000	0.000	0.000
345	A	499	HOH	0	-0.044	-0.039	23.081	0.007	0.007	0.000	0.000	0.000	0.000
346	A	506	HOH	0	-0.009	-0.026	25.190	-0.003	-0.003	0.000	0.000	0.000	0.000
347	A	507	HOH	0	0.010	-0.005	41.235	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	508	HOH	0	-0.026	-0.011	11.663	-0.069	-0.069	0.000	0.000	0.000	0.000
349	A	512	HOH	0	-0.015	-0.024	15.912	-0.031	-0.031	0.000	0.000	0.000	0.000
350	A	514	HOH	0	0.030	0.011	27.984	0.004	0.004	0.000	0.000	0.000	0.000
351	A	520	HOH	0	-0.014	-0.027	25.124	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	521	HOH	0	-0.060	-0.055	25.803	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	522	HOH	0	-0.013	-0.015	20.019	0.017	0.017	0.000	0.000	0.000	0.000
354	A	528	HOH	0	0.020	0.013	55.603	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	531	HOH	0	-0.042	-0.038	53.812	0.000	0.000	0.000	0.000	0.000	0.000
356	A	532	HOH	0	-0.021	-0.018	37.239	0.003	0.003	0.000	0.000	0.000	0.000
357	A	533	HOH	0	-0.044	-0.033	6.069	-0.111	-0.111	0.000	0.000	0.000	0.000
358	A	534	HOH	0	0.035	0.016	16.033	0.023	0.023	0.000	0.000	0.000	0.000
359	A	535	HOH	0	-0.009	-0.009	11.887	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	536	HOH	0	0.012	0.001	45.700	0.000	0.000	0.000	0.000	0.000	0.000
361	A	538	HOH	0	-0.030	-0.030	30.111	0.001	0.001	0.000	0.000	0.000	0.000
362	A	539	HOH	0	0.002	-0.005	19.634	-0.013	-0.013	0.000	0.000	0.000	0.000
363	A	540	HOH	0	0.019	-0.004	55.924	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	541	HOH	0	-0.015	-0.012	17.631	0.016	0.016	0.000	0.000	0.000	0.000
365	A	542	HOH	0	-0.032	-0.038	50.439	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	544	HOH	0	0.001	-0.008	22.480	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	547	HOH	0	0.008	-0.002	24.729	0.002	0.002	0.000	0.000	0.000	0.000
368	A	549	HOH	0	-0.001	-0.010	39.415	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	553	HOH	0	-0.001	-0.006	53.337	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	555	HOH	0	0.031	0.018	32.295	0.000	0.000	0.000	0.000	0.000	0.000
371	A	558	HOH	0	0.032	0.019	34.621	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	565	HOH	0	-0.015	-0.020	47.297	0.000	0.000	0.000	0.000	0.000	0.000
373	A	567	HOH	0	-0.022	-0.030	41.271	0.001	0.001	0.000	0.000	0.000	0.000
374	A	570	HOH	0	0.000	0.002	13.615	-0.050	-0.050	0.000	0.000	0.000	0.000
375	A	579	HOH	0	-0.001	-0.006	18.142	0.015	0.015	0.000	0.000	0.000	0.000
376	A	583	HOH	0	-0.054	-0.039	17.475	-0.029	-0.029	0.000	0.000	0.000	0.000
377	A	587	HOH	0	0.052	0.033	25.882	0.002	0.002	0.000	0.000	0.000	0.000
378	A	595	HOH	0	0.008	0.002	51.413	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	615	HOH	0	-0.026	-0.022	55.037	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	618	HOH	0	-0.025	-0.019	53.335	0.000	0.000	0.000	0.000	0.000	0.000
381	A	620	HOH	0	0.003	-0.002	30.021	0.001	0.001	0.000	0.000	0.000	0.000
382	A	625	HOH	0	-0.023	-0.021	30.044	0.000	0.000	0.000	0.000	0.000	0.000
383	A	632	HOH	0	-0.025	-0.023	44.848	0.001	0.001	0.000	0.000	0.000	0.000
384	A	636	HOH	0	-0.012	-0.005	25.342	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	638	HOH	0	-0.011	-0.011	26.734	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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