FMO DATABASE

FMODB ID: 5919Z

Calculation Name: 7ALI-B-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7ALI

Chain ID: B

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	398
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4703259.837689
FMO2-HF: Nuclear repulsion	4574575.612437
FMO2-HF: Total energy	-128684.225253
FMO2-MP2: Total energy	-129045.220804

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(B:1:SER )

Summations of interaction energy for fragment #1(B: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.
-5.9	-2.372	1.154	-2.099	-2.583	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.011

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	B	3	PHE	0	-0.001	-0.007	3.799	-2.255	-0.661	-0.009	-0.826	-0.759	0.004
4	B	4	ARG	1	0.948	0.962	6.520	1.623	1.623	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.830	0.905	9.640	0.391	0.391	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.013	0.010	8.491	0.104	0.104	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.051	0.040	13.060	0.081	0.081	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.013	-0.002	15.533	-0.099	-0.099	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.016	0.002	16.223	0.040	0.040	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.022	-0.009	18.708	0.026	0.026	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.029	0.030	22.123	0.038	0.038	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.896	0.942	21.485	0.451	0.451	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.043	0.030	25.192	0.029	0.029	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.844	-0.904	24.029	-0.354	-0.354	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.051	-0.010	28.211	0.021	0.021	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.054	-0.031	30.317	0.019	0.019	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.049	0.018	30.286	0.007	0.007	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.018	-0.010	33.163	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.003	0.002	36.819	-0.005	-0.005	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.010	-0.011	39.218	0.005	0.005	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.017	-0.009	41.838	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.036	-0.004	44.971	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.014	-0.005	47.835	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	THR	0	-0.024	-0.026	48.510	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.018	0.011	43.536	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.012	0.009	40.512	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.038	-0.006	38.220	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.046	-0.032	34.446	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.025	0.007	36.467	0.006	0.006	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.003	0.001	31.069	-0.009	-0.009	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.013	-0.017	34.896	0.007	0.007	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.012	0.005	32.014	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.748	-0.856	36.097	-0.155	-0.155	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.882	-0.922	38.553	-0.121	-0.121	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.006	0.003	40.035	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.010	-0.003	38.728	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.037	-0.020	36.551	0.010	0.010	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.009	-0.006	37.521	-0.007	-0.007	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.039	0.025	37.151	0.006	0.006	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.850	0.909	39.760	0.101	0.101	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.045	-0.048	39.356	0.007	0.007	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.041	0.014	42.434	0.003	0.003	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.072	-0.041	44.050	0.004	0.004	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.078	-0.021	46.372	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	THR	0	-0.004	-0.026	47.292	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.036	-0.012	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.948	-0.968	48.458	-0.062	-0.062	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.757	-0.846	49.850	-0.074	-0.074	0.000	0.000	0.000	0.000
49	B	49	MET	0	0.028	0.019	43.087	0.001	0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	-0.016	0.014	47.344	-0.001	-0.001	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.095	-0.055	49.591	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.005	0.033	47.358	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.012	-0.012	50.660	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.035	-0.031	45.111	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.773	-0.861	50.099	-0.081	-0.081	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.785	-0.858	52.708	-0.062	-0.062	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.044	-0.026	50.438	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.029	-0.021	48.833	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.009	0.006	51.952	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.825	0.921	55.298	0.069	0.069	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.837	0.951	50.412	0.083	0.083	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.027	-0.002	53.785	0.002	0.002	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.018	0.010	51.004	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.015	-0.001	50.667	-0.005	-0.005	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.040	-0.015	51.891	0.001	0.001	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.012	0.006	46.383	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.024	-0.010	46.804	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.016	0.001	41.299	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.043	-0.019	40.983	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.041	0.017	37.836	-0.008	-0.008	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.027	0.018	37.376	0.002	0.002	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.001	-0.007	37.976	0.000	0.000	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.032	-0.007	40.388	0.008	0.008	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.033	0.017	42.449	-0.005	-0.005	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.014	0.012	40.270	0.002	0.002	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.863	0.937	44.903	0.098	0.098	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.035	0.027	46.049	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.041	-0.034	48.378	0.006	0.006	0.000	0.000	0.000	0.000
79	B	79	GLY	0	0.006	-0.001	49.143	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.027	0.007	47.459	-0.003	-0.003	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.028	0.002	46.598	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.001	0.018	45.542	-0.006	-0.006	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.038	0.030	40.716	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.047	-0.025	41.345	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.014	-0.006	40.287	0.005	0.005	0.000	0.000	0.000	0.000
86	B	86	VAL	0	-0.014	-0.002	37.616	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.018	-0.014	41.003	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.858	0.929	40.981	0.114	0.114	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.001	-0.014	42.709	0.008	0.008	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.858	0.927	43.516	0.106	0.106	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.009	-0.006	42.201	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.836	-0.915	45.487	-0.105	-0.105	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.043	-0.015	41.842	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.024	0.003	40.106	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	95	ASN	0	0.013	0.010	34.040	0.002	0.002	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.005	0.010	36.570	-0.005	-0.005	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.876	0.932	31.513	0.196	0.196	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.001	0.014	31.424	-0.015	-0.015	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.032	0.002	28.013	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.864	0.901	28.064	0.257	0.257	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.084	-0.063	28.608	-0.023	-0.023	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.962	0.972	28.733	0.228	0.228	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.002	0.009	30.156	-0.014	-0.014	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.014	-0.021	27.073	0.007	0.007	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.818	0.891	30.336	0.138	0.138	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.044	-0.012	25.452	0.001	0.001	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.014	-0.007	27.063	0.024	0.024	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.049	0.031	26.611	-0.020	-0.020	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.043	0.023	24.071	0.006	0.006	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.009	0.005	22.004	-0.005	-0.005	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.040	-0.038	17.768	0.017	0.017	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.004	0.001	20.775	0.004	0.004	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.023	0.020	18.905	-0.038	-0.038	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.009	0.007	21.117	0.035	0.035	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.005	0.013	23.475	-0.028	-0.028	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.045	0.041	25.577	0.028	0.028	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.040	-0.002	27.871	-0.013	-0.013	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.052	0.024	30.382	0.015	0.015	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.006	0.001	34.375	-0.001	-0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.039	0.022	35.145	0.004	0.004	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.066	-0.023	32.641	-0.007	-0.007	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.002	-0.023	27.448	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.064	-0.031	27.827	0.007	0.007	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.024	0.003	23.782	-0.010	-0.010	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.009	-0.003	19.372	0.019	0.019	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.000	0.020	19.187	-0.036	-0.036	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.005	0.006	16.034	0.031	0.031	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.036	0.005	18.830	0.025	0.025	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.050	0.017	20.932	-0.018	-0.018	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.000	0.031	22.471	0.023	0.023	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.699	0.828	23.229	0.184	0.184	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.034	0.025	26.327	0.002	0.002	0.000	0.000	0.000	0.000
133	B	133	ASN	0	0.015	0.038	29.313	-0.004	-0.004	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.014	-0.001	30.652	0.005	0.005	0.000	0.000	0.000	0.000
135	B	135	THR	0	0.001	0.003	30.833	-0.001	-0.001	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.003	0.000	26.434	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.905	0.951	25.452	0.171	0.171	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.011	0.007	25.150	-0.024	-0.024	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.038	-0.026	26.189	0.017	0.017	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.011	-0.015	27.912	-0.016	-0.016	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.054	0.051	31.151	0.014	0.014	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.057	0.019	34.059	-0.005	-0.005	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.059	0.031	36.854	-0.003	-0.003	0.000	0.000	0.000	0.000
144	B	144	SER	0	-0.037	-0.024	31.923	-0.006	-0.006	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.037	-0.007	33.247	-0.010	-0.010	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.055	0.017	34.869	0.002	0.002	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.059	-0.027	29.412	-0.010	-0.010	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.014	-0.003	28.177	0.008	0.008	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.042	-0.032	25.566	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.021	-0.030	21.680	0.020	0.020	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.030	0.000	20.356	-0.069	-0.069	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.059	-0.018	19.942	0.039	0.039	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.906	-0.946	19.690	-0.412	-0.412	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.054	0.024	19.958	0.052	0.052	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.814	-0.890	21.119	-0.297	-0.297	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.020	0.001	24.176	0.032	0.032	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.006	0.006	24.352	-0.028	-0.028	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.011	-0.001	25.025	0.038	0.038	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.047	0.018	25.985	-0.021	-0.021	0.000	0.000	0.000	0.000
160	B	160	CYS	0	-0.001	0.001	26.116	0.006	0.006	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.021	0.018	27.942	0.015	0.015	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.032	0.039	29.809	-0.007	-0.007	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.028	0.013	31.120	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.009	0.007	32.907	0.012	0.012	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.011	0.015	35.634	0.008	0.008	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.843	-0.889	33.895	-0.150	-0.150	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.005	0.010	35.829	0.010	0.010	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.029	0.002	37.404	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.040	-0.027	36.065	0.002	0.002	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.006	0.010	34.376	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.034	0.002	30.835	-0.010	-0.010	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.024	-0.025	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.031	0.012	31.974	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.027	-0.001	33.392	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.018	0.002	34.181	0.005	0.005	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.750	-0.849	32.571	-0.163	-0.163	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.009	-0.005	31.246	0.006	0.006	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.906	-0.912	34.832	-0.124	-0.124	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.017	0.014	37.118	0.009	0.009	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.020	-0.024	37.427	0.013	0.013	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.024	-0.005	36.328	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.071	-0.014	30.364	0.003	0.003	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.050	0.018	34.403	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.012	0.007	36.118	0.001	0.001	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.048	0.001	34.565	0.006	0.006	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.036	0.020	39.696	-0.001	-0.001	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.692	-0.789	41.197	-0.106	-0.106	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.916	0.956	42.511	0.074	0.074	0.000	0.000	0.000	0.000
189	B	189	GLN	0	0.022	0.020	43.692	-0.006	-0.006	0.000	0.000	0.000	0.000
190	B	190	THR	0	-0.009	-0.016	44.151	0.007	0.007	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.013	-0.002	43.542	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.020	0.016	40.664	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	ALA	0	-0.004	0.012	40.146	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.054	0.023	34.947	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.011	0.016	36.255	-0.003	-0.003	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.016	-0.014	33.936	-0.006	-0.006	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.764	-0.872	28.972	-0.143	-0.143	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.036	-0.042	29.117	0.008	0.008	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.023	-0.026	23.053	-0.019	-0.019	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.041	-0.017	22.199	0.013	0.013	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.025	-0.024	21.744	-0.015	-0.015	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.026	0.005	20.369	0.002	0.002	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.018	0.018	18.115	-0.012	-0.012	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.001	0.019	16.828	-0.026	-0.026	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.016	-0.011	16.375	0.011	0.011	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.028	0.022	14.795	0.017	0.017	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.027	-0.021	12.087	0.006	0.006	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.016	0.010	11.529	0.019	0.019	0.000	0.000	0.000	0.000
209	B	209	TYR	0	0.004	-0.023	11.835	0.078	0.078	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.025	0.013	8.598	0.061	0.061	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.015	-0.011	7.096	0.001	0.001	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.010	0.000	7.648	0.306	0.306	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.054	-0.024	5.284	0.310	0.310	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.046	-0.039	2.533	-3.464	-1.514	1.164	-1.269	-1.845	-0.018
215	B	215	GLY	0	-0.030	-0.006	4.269	1.158	1.142	-0.001	-0.004	0.021	0.000
216	B	216	ASP	-1	-0.860	-0.930	7.140	0.506	0.506	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.976	0.972	9.109	-1.283	-1.283	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.051	-0.023	12.704	-0.098	-0.098	0.000	0.000	0.000	0.000
219	B	219	PHE	0	-0.003	-0.006	12.237	-0.038	-0.038	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.008	0.008	13.884	-0.040	-0.040	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.016	-0.012	17.605	0.014	0.014	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.942	0.962	21.344	-0.192	-0.192	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.046	-0.006	24.367	-0.007	-0.007	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.058	0.005	24.297	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.047	-0.048	25.731	-0.006	-0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.024	0.017	28.298	-0.004	-0.004	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.087	0.039	27.670	0.000	0.000	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.000	-0.006	29.920	-0.009	-0.009	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.827	-0.885	30.689	0.035	0.035	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.038	0.017	24.282	0.000	0.000	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.034	0.005	28.980	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.028	-0.002	30.783	-0.004	-0.004	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.015	-0.007	28.214	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.009	-0.003	27.998	-0.003	-0.003	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.021	0.007	29.110	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.907	0.971	32.290	-0.010	-0.010	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.025	-0.009	28.002	0.004	0.004	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.009	-0.001	28.895	-0.010	-0.010	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.025	0.020	21.694	-0.010	-0.010	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.880	-0.895	26.692	-0.099	-0.099	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.009	0.003	27.644	0.005	0.005	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.014	-0.002	23.563	-0.011	-0.011	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.036	-0.004	27.486	0.011	0.011	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.043	0.017	27.231	0.006	0.006	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.838	-0.914	26.961	-0.095	-0.095	0.000	0.000	0.000	0.000
246	B	246	HIS	0	-0.022	-0.001	23.784	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.035	-0.017	22.620	-0.011	-0.011	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.775	-0.852	22.640	-0.070	-0.070	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.017	0.007	20.947	-0.009	-0.009	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.029	0.000	17.492	-0.037	-0.037	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.020	0.024	18.213	0.015	0.015	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.014	-0.002	16.295	0.025	0.025	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.037	0.033	11.878	0.013	0.013	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.057	-0.034	14.689	0.060	0.060	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.015	-0.016	17.164	0.045	0.045	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.049	-0.018	8.961	-0.022	-0.022	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.050	-0.048	11.067	0.082	0.082	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.005	0.020	13.542	0.066	0.066	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.018	0.003	14.219	0.017	0.017	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.061	0.060	17.797	-0.042	-0.042	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.067	0.024	20.015	0.008	0.008	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.008	-0.001	21.224	0.001	0.001	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.786	-0.881	20.853	0.111	0.111	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.024	0.010	14.315	0.025	0.025	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.054	-0.027	19.446	-0.010	-0.010	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.011	0.019	22.511	-0.002	-0.002	0.000	0.000	0.000	0.000
267	B	267	SER	0	-0.012	-0.012	18.824	0.020	0.020	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.012	-0.006	19.914	0.002	0.002	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.875	0.935	21.327	-0.049	-0.049	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.861	-0.936	23.215	0.090	0.090	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.017	0.001	17.863	0.003	0.003	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.054	-0.011	22.470	-0.007	-0.007	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.070	-0.032	25.243	-0.012	-0.012	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.076	-0.043	25.386	-0.003	-0.003	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.008	0.012	24.137	0.007	0.007	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.006	-0.008	17.085	0.008	0.008	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.088	-0.044	20.928	0.030	0.030	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.025	0.015	22.183	0.016	0.016	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.912	0.981	17.208	-0.244	-0.244	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.006	-0.007	13.876	-0.042	-0.042	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.023	0.003	12.005	0.092	0.092	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.004	0.006	6.682	-0.108	-0.108	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.008	0.007	10.041	-0.165	-0.165	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.027	-0.006	12.607	-0.044	-0.044	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.023	-0.006	15.461	0.058	0.058	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.046	-0.013	18.235	0.013	0.013	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.001	-0.014	17.622	-0.012	-0.012	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.765	-0.844	14.879	-0.354	-0.354	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.701	-0.795	17.314	-0.203	-0.203	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.748	-0.846	17.942	-0.334	-0.334	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.019	-0.002	11.660	-0.062	-0.062	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.019	-0.011	15.562	0.054	0.054	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.053	0.003	15.003	-0.072	-0.072	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.032	0.013	14.417	-0.047	-0.047	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.732	-0.786	13.502	-0.635	-0.635	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.020	0.009	9.619	-0.204	-0.204	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.037	0.021	9.444	-0.184	-0.184	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.860	0.936	10.426	0.677	0.677	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.015	-0.025	6.561	-0.494	-0.494	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.077	-0.046	5.382	-0.642	-0.642	0.000	0.000	0.000	0.000
301	B	301	SER	0	-0.060	-0.044	6.457	0.154	0.154	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.015	0.007	8.319	0.093	0.093	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.044	-0.016	9.022	0.190	0.190	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.006	-0.006	12.656	-0.120	-0.120	0.000	0.000	0.000	0.000
305	B	305	PHE	-1	-0.976	-0.982	14.638	-0.457	-0.457	0.000	0.000	0.000	0.000
306	B	401	HOH	0	-0.034	-0.034	35.065	0.002	0.002	0.000	0.000	0.000	0.000
307	B	403	HOH	0	-0.004	-0.012	47.013	0.000	0.000	0.000	0.000	0.000	0.000
308	B	406	HOH	0	-0.019	-0.013	25.664	-0.004	-0.004	0.000	0.000	0.000	0.000
309	B	411	HOH	0	-0.055	-0.049	22.736	0.009	0.009	0.000	0.000	0.000	0.000
310	B	412	HOH	0	-0.045	-0.037	27.908	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	415	HOH	0	-0.045	-0.034	46.016	0.002	0.002	0.000	0.000	0.000	0.000
312	B	420	HOH	0	-0.059	-0.054	29.104	0.000	0.000	0.000	0.000	0.000	0.000
313	B	421	HOH	0	-0.025	-0.011	27.652	-0.005	-0.005	0.000	0.000	0.000	0.000
314	B	424	HOH	0	-0.010	-0.028	28.756	0.003	0.003	0.000	0.000	0.000	0.000
315	B	428	HOH	0	-0.016	-0.026	16.257	0.011	0.011	0.000	0.000	0.000	0.000
316	B	429	HOH	0	-0.035	-0.030	57.348	0.001	0.001	0.000	0.000	0.000	0.000
317	B	430	HOH	0	-0.040	-0.038	57.261	-0.001	-0.001	0.000	0.000	0.000	0.000
318	B	431	HOH	0	-0.023	-0.014	14.345	-0.019	-0.019	0.000	0.000	0.000	0.000
319	B	433	HOH	0	0.007	0.001	21.244	-0.010	-0.010	0.000	0.000	0.000	0.000
320	B	434	HOH	0	-0.046	-0.034	39.515	0.001	0.001	0.000	0.000	0.000	0.000
321	B	437	HOH	0	0.053	0.029	23.268	0.008	0.008	0.000	0.000	0.000	0.000
322	B	440	HOH	0	-0.024	-0.019	31.009	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	445	HOH	0	-0.051	-0.033	23.372	0.002	0.002	0.000	0.000	0.000	0.000
324	B	446	HOH	0	-0.007	-0.009	24.054	0.009	0.009	0.000	0.000	0.000	0.000
325	B	449	HOH	0	-0.016	-0.007	26.075	-0.006	-0.006	0.000	0.000	0.000	0.000
326	B	450	HOH	0	-0.016	-0.014	38.129	0.001	0.001	0.000	0.000	0.000	0.000
327	B	452	HOH	0	-0.017	-0.018	21.049	0.007	0.007	0.000	0.000	0.000	0.000
328	B	453	HOH	0	-0.009	-0.014	18.241	-0.029	-0.029	0.000	0.000	0.000	0.000
329	B	454	HOH	0	-0.026	-0.026	41.882	0.001	0.001	0.000	0.000	0.000	0.000
330	B	455	HOH	0	-0.020	-0.029	32.940	-0.002	-0.002	0.000	0.000	0.000	0.000
331	B	457	HOH	0	-0.007	-0.018	38.067	0.000	0.000	0.000	0.000	0.000	0.000
332	B	458	HOH	0	-0.005	-0.009	33.256	0.002	0.002	0.000	0.000	0.000	0.000
333	B	459	HOH	0	-0.019	-0.025	45.157	0.000	0.000	0.000	0.000	0.000	0.000
334	B	460	HOH	0	-0.035	-0.029	30.610	0.000	0.000	0.000	0.000	0.000	0.000
335	B	461	HOH	0	0.001	-0.008	50.139	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	463	HOH	0	0.002	-0.012	18.558	-0.026	-0.026	0.000	0.000	0.000	0.000
337	B	464	HOH	0	-0.023	-0.042	16.325	-0.023	-0.023	0.000	0.000	0.000	0.000
338	B	465	HOH	0	-0.011	-0.020	21.409	0.020	0.020	0.000	0.000	0.000	0.000
339	B	468	HOH	0	-0.011	-0.015	48.079	-0.002	-0.002	0.000	0.000	0.000	0.000
340	B	470	HOH	0	0.003	-0.005	15.249	-0.017	-0.017	0.000	0.000	0.000	0.000
341	B	471	HOH	0	-0.024	-0.032	21.730	0.003	0.003	0.000	0.000	0.000	0.000
342	B	472	HOH	0	-0.027	-0.025	27.426	-0.001	-0.001	0.000	0.000	0.000	0.000
343	B	473	HOH	0	0.004	-0.005	53.417	0.001	0.001	0.000	0.000	0.000	0.000
344	B	476	HOH	0	0.031	0.014	43.484	-0.001	-0.001	0.000	0.000	0.000	0.000
345	B	477	HOH	0	-0.005	-0.014	20.132	0.020	0.020	0.000	0.000	0.000	0.000
346	B	481	HOH	0	-0.017	-0.027	15.782	-0.035	-0.035	0.000	0.000	0.000	0.000
347	B	482	HOH	0	-0.015	-0.011	17.671	0.020	0.020	0.000	0.000	0.000	0.000
348	B	484	HOH	0	0.022	0.002	31.538	0.000	0.000	0.000	0.000	0.000	0.000
349	B	485	HOH	0	-0.003	-0.012	25.027	-0.009	-0.009	0.000	0.000	0.000	0.000
350	B	490	HOH	0	-0.003	-0.005	40.981	0.003	0.003	0.000	0.000	0.000	0.000
351	B	492	HOH	0	0.010	-0.005	40.994	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	497	HOH	0	-0.064	-0.059	34.431	0.000	0.000	0.000	0.000	0.000	0.000
353	B	499	HOH	0	0.004	-0.006	24.986	-0.002	-0.002	0.000	0.000	0.000	0.000
354	B	500	HOH	0	-0.008	-0.009	11.690	-0.021	-0.021	0.000	0.000	0.000	0.000
355	B	501	HOH	0	-0.015	-0.018	19.392	0.012	0.012	0.000	0.000	0.000	0.000
356	B	502	HOH	0	0.004	-0.012	24.227	0.007	0.007	0.000	0.000	0.000	0.000
357	B	506	HOH	0	0.004	-0.002	16.129	0.012	0.012	0.000	0.000	0.000	0.000
358	B	510	HOH	0	-0.011	-0.015	27.031	0.004	0.004	0.000	0.000	0.000	0.000
359	B	511	HOH	0	-0.025	-0.026	29.874	0.001	0.001	0.000	0.000	0.000	0.000
360	B	513	HOH	0	-0.021	-0.019	37.185	0.003	0.003	0.000	0.000	0.000	0.000
361	B	515	HOH	0	-0.003	-0.009	41.530	-0.001	-0.001	0.000	0.000	0.000	0.000
362	B	516	HOH	0	-0.031	-0.027	13.937	0.003	0.003	0.000	0.000	0.000	0.000
363	B	518	HOH	0	-0.006	-0.011	46.313	-0.002	-0.002	0.000	0.000	0.000	0.000
364	B	519	HOH	0	-0.010	-0.014	31.058	0.003	0.003	0.000	0.000	0.000	0.000
365	B	520	HOH	0	-0.010	-0.012	53.575	0.000	0.000	0.000	0.000	0.000	0.000
366	B	521	HOH	0	0.012	0.000	43.307	0.002	0.002	0.000	0.000	0.000	0.000
367	B	522	HOH	0	-0.021	-0.022	52.843	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	523	HOH	0	-0.011	-0.008	35.652	-0.002	-0.002	0.000	0.000	0.000	0.000
369	B	524	HOH	0	-0.042	-0.040	40.536	0.000	0.000	0.000	0.000	0.000	0.000
370	B	526	HOH	0	0.035	0.019	34.413	-0.002	-0.002	0.000	0.000	0.000	0.000
371	B	527	HOH	0	-0.004	0.001	13.522	-0.057	-0.057	0.000	0.000	0.000	0.000
372	B	528	HOH	0	-0.026	-0.013	11.551	-0.084	-0.084	0.000	0.000	0.000	0.000
373	B	531	HOH	0	0.000	-0.009	22.339	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	534	HOH	0	0.016	0.013	33.606	-0.004	-0.004	0.000	0.000	0.000	0.000
375	B	536	HOH	0	-0.022	-0.028	50.263	-0.001	-0.001	0.000	0.000	0.000	0.000
376	B	537	HOH	0	-0.013	0.000	47.903	0.001	0.001	0.000	0.000	0.000	0.000
377	B	540	HOH	0	-0.004	-0.013	39.203	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	548	HOH	0	-0.042	-0.038	41.068	0.002	0.002	0.000	0.000	0.000	0.000
379	B	549	HOH	0	0.004	0.004	33.092	-0.002	-0.002	0.000	0.000	0.000	0.000
380	B	552	HOH	0	-0.042	-0.034	17.355	-0.033	-0.033	0.000	0.000	0.000	0.000
381	B	553	HOH	0	0.004	-0.006	19.195	-0.013	-0.013	0.000	0.000	0.000	0.000
382	B	557	HOH	0	-0.041	-0.037	27.511	0.003	0.003	0.000	0.000	0.000	0.000
383	B	566	HOH	0	0.028	0.018	55.139	-0.001	-0.001	0.000	0.000	0.000	0.000
384	B	569	HOH	0	0.018	0.006	26.187	0.002	0.002	0.000	0.000	0.000	0.000
385	B	576	HOH	0	0.000	0.002	51.657	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	579	HOH	0	0.023	0.010	25.099	0.006	0.006	0.000	0.000	0.000	0.000
387	B	582	HOH	0	-0.022	-0.021	22.179	-0.005	-0.005	0.000	0.000	0.000	0.000
388	B	584	HOH	0	-0.017	-0.015	55.211	0.000	0.000	0.000	0.000	0.000	0.000
389	B	586	HOH	0	0.004	-0.008	39.635	0.004	0.004	0.000	0.000	0.000	0.000
390	B	587	HOH	0	-0.024	-0.024	23.227	0.009	0.009	0.000	0.000	0.000	0.000
391	B	594	HOH	0	0.011	0.004	53.751	-0.001	-0.001	0.000	0.000	0.000	0.000
392	B	597	HOH	0	-0.022	-0.018	52.558	0.001	0.001	0.000	0.000	0.000	0.000
393	B	600	HOH	0	-0.040	-0.039	35.570	0.001	0.001	0.000	0.000	0.000	0.000
394	B	607	HOH	0	-0.020	-0.016	29.925	0.000	0.000	0.000	0.000	0.000	0.000
395	B	610	HOH	0	-0.026	-0.023	44.602	0.001	0.001	0.000	0.000	0.000	0.000
396	B	611	HOH	0	0.008	0.002	15.928	-0.034	-0.034	0.000	0.000	0.000	0.000
397	B	614	HOH	0	-0.013	-0.006	25.159	-0.003	-0.003	0.000	0.000	0.000	0.000
398	B	616	HOH	0	0.009	0.007	43.521	0.002	0.002	0.000	0.000	0.000	0.000

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