FMO DATABASE

FMODB ID: 8JLYY

Calculation Name: 7BB2-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7BB2

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-04-26

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	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4571444.339358
FMO2-HF: Nuclear repulsion	4444810.475042
FMO2-HF: Total energy	-126633.864316
FMO2-MP2: Total energy	-126988.995275

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.
-6.445	-3.067	0.091	-1.681	-1.786	0

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 : -0.002 / q_NPA : 0.000

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	0.019	-0.003	3.753	-2.536	-0.505	-0.007	-1.068	-0.955	0.005
4	B	4	ARG	1	0.901	0.942	6.462	1.682	1.682	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.880	0.952	9.670	0.540	0.540	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.004	0.019	8.436	0.088	0.088	0.000	0.000	0.000	0.000
7	B	7	ALA	0	0.013	0.011	13.247	0.083	0.083	0.000	0.000	0.000	0.000
8	B	8	PHE	0	-0.002	-0.011	15.483	-0.104	-0.104	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.004	-0.009	16.049	0.044	0.044	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.025	-0.014	18.621	0.019	0.019	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.019	0.024	22.073	0.039	0.039	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.904	0.950	22.745	0.402	0.402	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.054	0.033	25.118	0.027	0.027	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.745	-0.822	23.953	-0.341	-0.341	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.057	-0.013	28.133	0.021	0.021	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.049	-0.024	30.105	0.018	0.018	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.037	0.015	30.258	0.005	0.005	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.014	-0.006	33.138	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.002	-0.001	36.757	-0.007	-0.007	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.020	-0.016	39.072	0.006	0.006	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.019	0.006	41.902	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.050	-0.017	44.921	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	GLY	0	0.009	0.013	47.881	0.000	0.000	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.004	-0.012	48.761	0.000	0.000	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.034	0.003	43.526	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	THR	0	0.013	-0.004	40.362	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.060	-0.027	38.413	-0.002	-0.002	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.024	-0.020	34.503	0.001	0.001	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.017	0.000	36.617	0.005	0.005	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.012	-0.003	31.184	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.024	-0.018	34.922	0.008	0.008	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.022	0.009	31.992	-0.012	-0.012	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.761	-0.850	36.081	-0.161	-0.161	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.852	-0.906	38.649	-0.123	-0.123	0.000	0.000	0.000	0.000
35	B	35	VAL	0	-0.002	-0.001	40.171	0.008	0.008	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.017	-0.011	38.570	-0.010	-0.010	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.026	-0.015	36.771	0.010	0.010	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.031	0.008	37.562	-0.006	-0.006	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.051	0.025	37.387	0.004	0.004	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.826	0.894	40.023	0.119	0.119	0.000	0.000	0.000	0.000
41	B	41	HIS	0	-0.027	-0.037	39.396	0.009	0.009	0.000	0.000	0.000	0.000
42	B	42	VAL	0	0.027	0.012	42.756	0.004	0.004	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.076	-0.038	44.438	0.005	0.005	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.076	-0.025	47.147	0.006	0.006	0.000	0.000	0.000	0.000
45	B	45	THR	0	0.015	-0.009	48.258	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	46	SER	0	0.021	-0.020	48.401	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	GLU	-1	-0.938	-0.964	49.998	-0.067	-0.067	0.000	0.000	0.000	0.000
48	B	48	ASP	-1	-0.801	-0.879	50.907	-0.080	-0.080	0.000	0.000	0.000	0.000
49	B	49	MET	0	-0.030	-0.017	44.104	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	LEU	0	0.000	0.019	48.425	-0.002	-0.002	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.080	-0.045	50.756	-0.001	-0.001	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.005	0.038	48.110	0.003	0.003	0.000	0.000	0.000	0.000
53	B	53	ASN	0	0.041	0.011	51.273	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	54	TYR	0	0.028	-0.035	45.568	0.001	0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.921	-0.951	50.648	-0.082	-0.082	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.833	-0.892	53.039	-0.069	-0.069	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.008	-0.017	51.359	0.001	0.001	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.019	-0.018	48.780	-0.001	-0.001	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.031	-0.007	52.312	0.000	0.000	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.787	0.876	55.671	0.073	0.073	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.799	0.926	50.644	0.091	0.091	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.058	0.012	53.937	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.036	0.024	51.143	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.021	0.012	50.937	-0.002	-0.002	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.066	-0.026	51.882	0.002	0.002	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.030	0.015	46.547	-0.002	-0.002	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.010	0.001	46.701	0.002	0.002	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.035	0.020	41.307	-0.005	-0.005	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.026	-0.007	41.074	0.008	0.008	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.051	0.026	38.177	-0.009	-0.009	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.022	0.008	37.340	0.004	0.004	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.010	-0.010	38.022	0.005	0.005	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.018	-0.002	41.156	0.008	0.008	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.015	0.005	42.603	-0.007	-0.007	0.000	0.000	0.000	0.000
75	B	75	LEU	0	-0.015	-0.005	40.298	0.003	0.003	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.862	0.928	44.911	0.094	0.094	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.029	0.016	46.003	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.062	-0.047	48.267	0.006	0.006	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.015	-0.016	49.058	0.004	0.004	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.029	-0.017	47.699	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.014	0.008	46.926	0.003	0.003	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.034	0.013	45.504	-0.004	-0.004	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.049	0.033	41.318	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	ASN	0	0.004	0.028	41.307	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.009	-0.010	40.378	0.007	0.007	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.013	0.016	37.761	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.042	-0.019	41.059	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.866	0.924	41.190	0.128	0.128	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.005	-0.003	42.876	0.008	0.008	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.850	0.923	43.509	0.108	0.108	0.000	0.000	0.000	0.000
91	B	91	VAL	0	0.007	-0.008	42.175	0.005	0.005	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.839	-0.916	45.443	-0.104	-0.104	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.029	-0.013	41.883	0.002	0.002	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.014	-0.004	40.271	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.015	-0.015	33.956	0.004	0.004	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.004	0.006	36.573	-0.006	-0.006	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.909	0.956	31.505	0.189	0.189	0.000	0.000	0.000	0.000
98	B	98	THR	0	-0.002	0.009	31.425	-0.017	-0.017	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.041	-0.007	28.059	0.001	0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.863	0.915	27.541	0.267	0.267	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.074	-0.062	28.537	-0.028	-0.028	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.925	0.940	26.441	0.308	0.308	0.000	0.000	0.000	0.000
103	B	103	PHE	0	-0.019	0.007	30.401	-0.016	-0.016	0.000	0.000	0.000	0.000
104	B	104	VAL	0	-0.018	-0.017	27.997	0.008	0.008	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.790	0.881	29.926	0.166	0.166	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.018	-0.006	25.584	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.046	0.031	27.235	0.027	0.027	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.001	-0.008	26.559	-0.024	-0.024	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.005	0.002	23.769	0.005	0.005	0.000	0.000	0.000	0.000
110	B	110	GLN	0	0.002	0.012	21.896	-0.015	-0.015	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.039	-0.040	17.688	0.026	0.026	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.004	-0.003	20.799	0.012	0.012	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.008	0.011	19.099	-0.039	-0.039	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.010	0.010	21.314	0.040	0.040	0.000	0.000	0.000	0.000
115	B	115	LEU	0	0.000	0.006	23.653	-0.027	-0.027	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.054	0.042	25.733	0.029	0.029	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.062	-0.013	27.914	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.017	-0.006	29.994	0.013	0.013	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.004	-0.008	34.035	0.001	0.001	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.023	0.012	35.183	0.005	0.005	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.063	-0.018	32.420	-0.005	-0.005	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.023	-0.035	27.339	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.027	-0.008	27.779	0.012	0.012	0.000	0.000	0.000	0.000
124	B	124	GLY	0	-0.002	-0.005	23.720	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.026	-0.009	19.258	0.012	0.012	0.000	0.000	0.000	0.000
126	B	126	TYR	0	0.011	0.013	19.458	-0.031	-0.031	0.000	0.000	0.000	0.000
127	B	127	GLN	0	-0.001	0.001	16.213	0.034	0.034	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.061	-0.019	19.102	0.032	0.032	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.048	0.023	20.910	-0.020	-0.020	0.000	0.000	0.000	0.000
130	B	130	MET	0	0.015	0.041	22.579	0.029	0.029	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.731	0.830	22.897	0.256	0.256	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.033	0.028	26.299	0.007	0.007	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.014	0.021	29.364	-0.002	-0.002	0.000	0.000	0.000	0.000
134	B	134	PHE	0	-0.004	-0.002	30.715	0.008	0.008	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.003	0.007	30.643	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	ILE	0	0.004	-0.003	26.328	-0.016	-0.016	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.917	0.958	24.549	0.254	0.254	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.043	0.034	24.973	-0.029	-0.029	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.003	0.000	25.733	0.023	0.023	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.003	-0.002	27.518	-0.018	-0.018	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.053	0.054	30.781	0.014	0.014	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.053	0.017	33.933	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.036	0.020	36.545	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.028	0.020	32.122	-0.005	-0.005	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.044	0.016	33.484	-0.009	-0.009	0.000	0.000	0.000	0.000
146	B	146	GLY	0	0.053	0.009	35.132	0.004	0.004	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.058	-0.021	29.650	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.004	-0.009	28.281	0.005	0.005	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.027	-0.023	25.793	-0.023	-0.023	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.039	-0.035	21.537	0.022	0.022	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.052	0.018	20.624	-0.087	-0.087	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.028	-0.007	19.954	0.041	0.041	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.804	-0.898	20.032	-0.414	-0.414	0.000	0.000	0.000	0.000
154	B	154	TYR	0	-0.022	-0.011	20.184	0.034	0.034	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.842	-0.908	21.528	-0.308	-0.308	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.011	0.015	24.224	0.031	0.031	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.009	0.006	24.514	-0.031	-0.031	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.006	-0.002	25.198	0.041	0.041	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.041	0.015	26.325	-0.026	-0.026	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.011	0.005	26.305	0.007	0.007	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.005	0.025	28.164	0.012	0.012	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.021	0.035	30.033	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.007	0.005	31.288	0.005	0.005	0.000	0.000	0.000	0.000
164	B	164	HIS	0	0.000	-0.001	33.079	0.017	0.017	0.000	0.000	0.000	0.000
165	B	165	MET	0	-0.023	0.001	35.500	0.011	0.011	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.819	-0.872	33.887	-0.172	-0.172	0.000	0.000	0.000	0.000
167	B	167	LEU	0	0.004	0.013	34.841	0.011	0.011	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.035	0.006	36.545	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.061	-0.034	33.995	0.005	0.005	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.038	0.032	33.195	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.057	0.004	29.692	-0.014	-0.014	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.065	-0.052	29.973	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.052	0.018	31.722	-0.005	-0.005	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.028	-0.002	33.500	0.003	0.003	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.027	-0.002	34.263	0.006	0.006	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.727	-0.841	32.613	-0.190	-0.190	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.001	-0.008	31.430	0.009	0.009	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.864	-0.864	34.920	-0.157	-0.157	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.025	0.018	37.189	0.011	0.011	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.002	-0.017	37.238	0.018	0.018	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.049	0.016	36.217	-0.011	-0.011	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.067	-0.015	30.453	0.002	0.002	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.088	0.032	34.304	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.064	-0.009	36.012	0.002	0.002	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.009	-0.008	34.662	0.005	0.005	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.032	0.009	39.988	0.000	0.000	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.731	-0.794	41.455	-0.120	-0.120	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.898	0.952	42.933	0.095	0.095	0.000	0.000	0.000	0.000
189	B	189	GLN	0	-0.022	-0.006	43.756	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	190	THR	0	0.031	0.009	45.377	0.006	0.006	0.000	0.000	0.000	0.000
191	B	191	ALA	0	-0.008	0.007	44.886	-0.004	-0.004	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.032	0.015	40.811	-0.003	-0.003	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.012	0.005	39.113	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.034	0.039	33.999	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	GLY	0	0.011	0.032	35.926	0.009	0.009	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.012	-0.006	34.478	-0.005	-0.005	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.742	-0.828	28.228	-0.201	-0.201	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.044	-0.032	29.298	0.009	0.009	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.043	-0.033	23.250	-0.022	-0.022	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.017	0.000	22.183	0.014	0.014	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.011	-0.026	21.807	-0.025	-0.025	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.028	0.015	20.431	-0.008	-0.008	0.000	0.000	0.000	0.000
203	B	203	ASN	0	0.019	0.009	18.123	-0.025	-0.025	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.014	0.013	16.896	-0.045	-0.045	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.004	-0.008	16.918	-0.009	-0.009	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.012	0.014	14.800	-0.005	-0.005	0.000	0.000	0.000	0.000
207	B	207	TRP	0	0.014	0.007	12.300	-0.032	-0.032	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.016	0.008	12.255	-0.022	-0.022	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.026	-0.041	12.649	0.037	0.037	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.034	0.021	8.583	0.011	0.011	0.000	0.000	0.000	0.000
211	B	211	ALA	0	-0.005	-0.011	7.874	-0.125	-0.125	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.024	-0.002	8.553	0.184	0.184	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.049	-0.016	5.759	0.226	0.226	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.074	-0.046	3.176	-2.449	-1.090	0.099	-0.612	-0.846	-0.005
215	B	215	GLY	0	-0.010	0.003	5.125	0.650	0.638	-0.001	-0.001	0.015	0.000
216	B	216	ASP	-1	-0.877	-0.948	7.699	0.274	0.274	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.983	0.964	10.277	-0.377	-0.377	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.049	-0.019	13.453	-0.041	-0.041	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.019	0.006	12.945	-0.010	-0.010	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.017	0.012	14.671	-0.028	-0.028	0.000	0.000	0.000	0.000
221	B	221	ASN	0	-0.035	-0.025	18.535	0.021	0.021	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.954	0.979	22.169	-0.091	-0.091	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.039	-0.012	24.773	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.098	0.040	24.813	-0.008	-0.008	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.045	-0.022	26.520	0.006	0.006	0.000	0.000	0.000	0.000
226	B	226	THR	0	-0.002	-0.026	29.047	-0.006	-0.006	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.076	0.028	28.237	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	228	ASN	0	0.012	0.006	30.674	-0.007	-0.007	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.814	-0.872	32.133	-0.036	-0.036	0.000	0.000	0.000	0.000
230	B	230	PHE	0	-0.018	-0.014	25.137	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.054	0.013	29.828	-0.011	-0.011	0.000	0.000	0.000	0.000
232	B	232	LEU	0	-0.028	0.001	31.491	-0.002	-0.002	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.028	-0.016	29.041	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.007	-0.005	28.549	-0.002	-0.002	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.014	0.002	29.819	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.900	0.959	32.681	0.050	0.050	0.000	0.000	0.000	0.000
237	B	237	TYR	0	0.014	0.012	28.656	0.004	0.004	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.007	0.008	29.553	-0.008	-0.008	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.005	0.010	22.336	-0.012	-0.012	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.838	-0.879	26.785	-0.150	-0.150	0.000	0.000	0.000	0.000
241	B	241	PRO	0	-0.020	0.003	28.004	0.001	0.001	0.000	0.000	0.000	0.000
242	B	242	LEU	0	0.018	0.013	23.750	-0.016	-0.016	0.000	0.000	0.000	0.000
243	B	243	THR	0	0.033	0.001	27.486	0.016	0.016	0.000	0.000	0.000	0.000
244	B	244	GLN	0	-0.002	-0.027	27.358	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.870	-0.930	26.936	-0.207	-0.207	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.041	0.026	23.733	-0.010	-0.010	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.020	-0.009	22.673	-0.018	-0.018	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.841	-0.919	22.825	-0.148	-0.148	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.042	-0.018	19.881	-0.019	-0.019	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.042	-0.024	17.523	-0.039	-0.039	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.028	0.023	18.306	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	252	PRO	0	-0.010	-0.012	16.467	0.022	0.022	0.000	0.000	0.000	0.000
253	B	253	LEU	0	0.043	0.025	12.160	0.019	0.019	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.005	0.010	15.158	0.050	0.050	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.036	-0.015	18.069	0.040	0.040	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.039	-0.010	10.361	0.035	0.035	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.022	-0.029	12.037	0.069	0.069	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.025	0.029	14.522	0.057	0.057	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.032	0.010	15.168	0.021	0.021	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.080	0.051	18.909	-0.038	-0.038	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.063	0.047	20.412	0.007	0.007	0.000	0.000	0.000	0.000
262	B	262	LEU	0	0.008	-0.001	21.779	0.002	0.002	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.899	-0.943	21.370	0.023	0.023	0.000	0.000	0.000	0.000
264	B	264	MET	0	0.057	0.029	15.055	0.022	0.022	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.084	-0.045	20.302	-0.006	-0.006	0.000	0.000	0.000	0.000
266	B	266	ALA	0	-0.003	0.012	23.365	0.003	0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.011	-0.006	19.466	0.010	0.010	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.016	-0.003	20.675	0.004	0.004	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.885	0.946	22.076	0.037	0.037	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.845	-0.931	23.922	0.002	0.002	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.010	0.002	18.525	0.007	0.007	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.053	-0.019	23.111	-0.001	-0.001	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.107	-0.050	25.887	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.089	-0.054	25.873	0.011	0.011	0.000	0.000	0.000	0.000
275	B	275	GLY	0	-0.003	0.015	24.543	0.009	0.009	0.000	0.000	0.000	0.000
276	B	276	MET	0	0.005	-0.003	17.908	0.017	0.017	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.034	-0.018	20.876	0.029	0.029	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.016	0.011	22.201	0.020	0.020	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.849	0.942	17.152	-0.121	-0.121	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.020	0.007	13.925	-0.023	-0.023	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.019	-0.005	12.439	0.063	0.063	0.000	0.000	0.000	0.000
282	B	282	LEU	0	-0.008	0.004	6.994	-0.079	-0.079	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.044	-0.012	10.255	-0.095	-0.095	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.017	-0.020	12.474	0.005	0.005	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.029	-0.007	15.504	0.045	0.045	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.040	-0.013	18.438	0.020	0.020	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.010	-0.016	17.807	-0.025	-0.025	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.805	-0.835	14.850	-0.403	-0.403	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.710	-0.790	17.505	-0.303	-0.303	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.750	-0.830	17.903	-0.349	-0.349	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.018	-0.008	11.685	-0.070	-0.070	0.000	0.000	0.000	0.000
292	B	292	THR	0	0.008	0.009	15.542	0.035	0.035	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.047	0.000	14.959	-0.085	-0.085	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.003	0.009	14.433	-0.070	-0.070	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.732	-0.810	13.315	-0.812	-0.812	0.000	0.000	0.000	0.000
296	B	296	VAL	0	-0.003	0.001	9.711	-0.223	-0.223	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.006	0.000	9.473	-0.226	-0.226	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.874	0.938	10.448	0.900	0.900	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.044	-0.041	6.664	-0.469	-0.469	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.077	-0.041	5.329	-0.880	-0.880	0.000	0.000	0.000	0.000
301	B	301	SER	-1	-0.962	-0.958	6.226	-1.031	-1.031	0.000	0.000	0.000	0.000
302	B	501	HOH	0	-0.067	-0.072	33.656	0.000	0.000	0.000	0.000	0.000	0.000
303	B	503	HOH	0	-0.015	-0.046	17.257	-0.025	-0.025	0.000	0.000	0.000	0.000
304	B	506	HOH	0	-0.043	-0.032	19.593	0.013	0.013	0.000	0.000	0.000	0.000
305	B	508	HOH	0	-0.010	-0.015	34.127	-0.006	-0.006	0.000	0.000	0.000	0.000
306	B	512	HOH	0	-0.007	-0.007	13.816	0.017	0.017	0.000	0.000	0.000	0.000
307	B	514	HOH	0	-0.029	-0.016	28.022	-0.006	-0.006	0.000	0.000	0.000	0.000
308	B	515	HOH	0	0.007	0.002	39.176	0.000	0.000	0.000	0.000	0.000	0.000
309	B	516	HOH	0	-0.024	-0.031	19.589	-0.018	-0.018	0.000	0.000	0.000	0.000
310	B	517	HOH	0	-0.020	-0.028	28.905	0.002	0.002	0.000	0.000	0.000	0.000
311	B	520	HOH	0	-0.027	-0.019	41.707	0.001	0.001	0.000	0.000	0.000	0.000
312	B	523	HOH	0	-0.034	-0.039	27.126	0.008	0.008	0.000	0.000	0.000	0.000
313	B	525	HOH	0	0.018	0.010	17.254	0.028	0.028	0.000	0.000	0.000	0.000
314	B	526	HOH	0	-0.036	-0.031	29.198	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	527	HOH	0	-0.008	-0.010	28.344	0.001	0.001	0.000	0.000	0.000	0.000
316	B	528	HOH	0	0.022	0.014	23.801	0.005	0.005	0.000	0.000	0.000	0.000
317	B	531	HOH	0	0.023	0.008	40.408	0.003	0.003	0.000	0.000	0.000	0.000
318	B	532	HOH	0	0.003	-0.010	20.240	0.010	0.010	0.000	0.000	0.000	0.000
319	B	534	HOH	0	-0.031	-0.019	18.382	-0.030	-0.030	0.000	0.000	0.000	0.000
320	B	537	HOH	0	0.001	-0.007	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	538	HOH	0	-0.047	-0.031	40.630	0.002	0.002	0.000	0.000	0.000	0.000
322	B	539	HOH	0	-0.029	-0.034	15.743	-0.033	-0.033	0.000	0.000	0.000	0.000
323	B	540	HOH	0	0.003	0.005	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
324	B	542	HOH	0	-0.017	-0.021	38.265	0.001	0.001	0.000	0.000	0.000	0.000
325	B	545	HOH	0	-0.016	-0.032	38.475	0.001	0.001	0.000	0.000	0.000	0.000
326	B	546	HOH	0	-0.002	-0.019	34.825	0.001	0.001	0.000	0.000	0.000	0.000
327	B	547	HOH	0	-0.002	-0.004	44.454	-0.001	-0.001	0.000	0.000	0.000	0.000
328	B	551	HOH	0	-0.022	-0.035	32.650	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	554	HOH	0	-0.034	-0.044	23.826	0.009	0.009	0.000	0.000	0.000	0.000
330	B	555	HOH	0	-0.024	-0.025	20.494	-0.006	-0.006	0.000	0.000	0.000	0.000
331	B	556	HOH	0	-0.046	-0.045	39.808	0.002	0.002	0.000	0.000	0.000	0.000
332	B	558	HOH	0	-0.030	-0.030	22.769	0.002	0.002	0.000	0.000	0.000	0.000
333	B	559	HOH	0	0.014	0.003	34.936	-0.002	-0.002	0.000	0.000	0.000	0.000
334	B	561	HOH	0	-0.016	-0.006	31.435	0.001	0.001	0.000	0.000	0.000	0.000
335	B	562	HOH	0	-0.062	-0.047	23.146	0.003	0.003	0.000	0.000	0.000	0.000
336	B	563	HOH	0	-0.025	-0.021	38.380	0.003	0.003	0.000	0.000	0.000	0.000
337	B	567	HOH	0	-0.011	-0.016	38.700	0.001	0.001	0.000	0.000	0.000	0.000
338	B	569	HOH	0	-0.042	-0.042	40.735	0.000	0.000	0.000	0.000	0.000	0.000
339	B	570	HOH	0	-0.062	-0.054	29.095	0.000	0.000	0.000	0.000	0.000	0.000
340	B	571	HOH	0	0.002	-0.003	28.492	-0.001	-0.001	0.000	0.000	0.000	0.000
341	B	573	HOH	0	0.002	-0.017	46.015	0.002	0.002	0.000	0.000	0.000	0.000
342	B	574	HOH	0	-0.043	-0.034	46.648	0.002	0.002	0.000	0.000	0.000	0.000
343	B	575	HOH	0	-0.001	-0.014	28.648	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	579	HOH	0	-0.013	-0.039	16.294	-0.020	-0.020	0.000	0.000	0.000	0.000
345	B	581	HOH	0	-0.017	-0.006	11.683	-0.069	-0.069	0.000	0.000	0.000	0.000
346	B	584	HOH	0	0.006	0.009	32.281	0.003	0.003	0.000	0.000	0.000	0.000
347	B	589	HOH	0	-0.005	-0.013	31.584	0.001	0.001	0.000	0.000	0.000	0.000
348	B	590	HOH	0	0.000	-0.009	22.539	-0.006	-0.006	0.000	0.000	0.000	0.000
349	B	594	HOH	0	-0.039	-0.032	18.305	0.003	0.003	0.000	0.000	0.000	0.000
350	B	595	HOH	0	-0.010	-0.009	48.470	0.000	0.000	0.000	0.000	0.000	0.000
351	B	596	HOH	0	-0.039	-0.034	28.456	-0.002	-0.002	0.000	0.000	0.000	0.000
352	B	597	HOH	0	0.028	0.006	20.082	-0.020	-0.020	0.000	0.000	0.000	0.000
353	B	600	HOH	0	0.015	-0.002	30.271	0.007	0.007	0.000	0.000	0.000	0.000
354	B	603	HOH	0	-0.008	-0.017	27.045	0.002	0.002	0.000	0.000	0.000	0.000
355	B	605	HOH	0	-0.027	-0.025	33.408	0.002	0.002	0.000	0.000	0.000	0.000
356	B	607	HOH	0	0.030	-0.001	36.127	0.000	0.000	0.000	0.000	0.000	0.000
357	B	610	HOH	0	-0.018	-0.019	19.734	0.019	0.019	0.000	0.000	0.000	0.000
358	B	611	HOH	0	0.024	0.020	37.964	-0.004	-0.004	0.000	0.000	0.000	0.000
359	B	614	HOH	0	0.001	-0.018	31.322	0.006	0.006	0.000	0.000	0.000	0.000
360	B	619	HOH	0	0.000	-0.007	25.331	-0.011	-0.011	0.000	0.000	0.000	0.000
361	B	620	HOH	0	-0.025	-0.028	27.088	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	621	HOH	0	0.000	-0.011	33.565	0.001	0.001	0.000	0.000	0.000	0.000
363	B	622	HOH	0	-0.007	-0.011	13.621	-0.071	-0.071	0.000	0.000	0.000	0.000
364	B	626	HOH	0	0.035	-0.001	38.114	-0.002	-0.002	0.000	0.000	0.000	0.000
365	B	628	HOH	0	-0.002	-0.003	33.113	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	630	HOH	0	-0.004	-0.006	37.807	-0.002	-0.002	0.000	0.000	0.000	0.000
367	B	631	HOH	0	-0.002	-0.008	38.918	-0.001	-0.001	0.000	0.000	0.000	0.000
368	B	633	HOH	0	0.021	0.008	43.820	-0.001	-0.001	0.000	0.000	0.000	0.000
369	B	637	HOH	0	-0.059	-0.040	24.804	0.000	0.000	0.000	0.000	0.000	0.000
370	B	639	HOH	0	0.028	0.014	19.270	-0.021	-0.021	0.000	0.000	0.000	0.000
371	B	640	HOH	0	0.005	-0.006	46.480	-0.002	-0.002	0.000	0.000	0.000	0.000
372	B	643	HOH	0	-0.001	-0.030	43.098	0.002	0.002	0.000	0.000	0.000	0.000
373	B	649	HOH	0	-0.059	-0.038	35.115	0.003	0.003	0.000	0.000	0.000	0.000
374	B	657	HOH	0	0.000	-0.006	25.664	-0.007	-0.007	0.000	0.000	0.000	0.000
375	B	673	HOH	0	-0.020	-0.021	18.091	0.019	0.019	0.000	0.000	0.000	0.000
376	B	677	HOH	0	0.010	-0.005	13.391	-0.035	-0.035	0.000	0.000	0.000	0.000
377	B	690	HOH	0	-0.021	-0.023	25.658	-0.009	-0.009	0.000	0.000	0.000	0.000
378	B	693	HOH	0	-0.033	-0.025	42.661	0.001	0.001	0.000	0.000	0.000	0.000
379	B	698	HOH	0	-0.024	-0.018	44.741	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	699	HOH	0	-0.018	-0.011	40.354	0.003	0.003	0.000	0.000	0.000	0.000
381	B	703	HOH	0	0.007	-0.001	37.883	-0.004	-0.004	0.000	0.000	0.000	0.000
382	B	708	HOH	0	0.000	0.003	47.965	-0.001	-0.001	0.000	0.000	0.000	0.000
383	B	713	HOH	0	0.019	-0.002	42.034	-0.003	-0.003	0.000	0.000	0.000	0.000
384	B	728	HOH	0	-0.017	-0.020	32.604	0.001	0.001	0.000	0.000	0.000	0.000
385	B	730	HOH	0	-0.027	-0.019	42.384	-0.001	-0.001	0.000	0.000	0.000	0.000

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