FMO DATABASE

FMODB ID: 1J1KZ

Calculation Name: 7AVD-B-Xray89

Preferred Name:

Target Type:

Ligand Name: 3-[[5-[3-(dimethylamino)phenoxy]pyrimidin-2-yl]amino]phenol

ligand 3-letter code: S1W

PDB ID: 7AVD

Chain ID: B

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-02-22

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	394
LigandResidueName	S1W
LigandFragmentNumber	394
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4738429.895694
FMO2-HF: Nuclear repulsion	4608689.284784
FMO2-HF: Total energy	-129740.61091
FMO2-MP2: Total energy	-130104.83648

3D Structure

Snapshot

Ligand structure

S1W

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.
-46.993	-22.625	32.658	-12.166	-44.864	-0.007

Interactive mode: IFIE and PIEDA for fragment #394(B:401:S1W )

Summations of interaction energy for fragment #394(B:401:S1W )

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.
-46.993	-22.625	32.658	-12.166	-44.864	0.007

Interaction energy analysis for fragmet #394(B:401:S1W )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.009

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	B	1	SER	0	-0.009	0.003	40.306	0.000	0.000	0.000	0.000	0.000	0.000
2	B	2	GLY	0	-0.039	-0.021	37.398	0.002	0.002	0.000	0.000	0.000	0.000
3	B	3	PHE	0	0.007	-0.003	30.971	0.000	0.000	0.000	0.000	0.000	0.000
4	B	4	ARG	1	0.949	0.967	30.158	0.018	0.018	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.930	0.977	22.596	0.082	0.082	0.000	0.000	0.000	0.000
6	B	6	MET	0	-0.011	0.006	27.174	0.007	0.007	0.000	0.000	0.000	0.000
7	B	7	ALA	0	-0.003	-0.003	23.295	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.007	-0.011	24.300	0.004	0.004	0.000	0.000	0.000	0.000
9	B	9	PRO	0	0.013	-0.002	25.305	0.007	0.007	0.000	0.000	0.000	0.000
10	B	10	SER	0	0.031	-0.002	23.033	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.036	0.035	24.224	0.009	0.009	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.868	0.914	26.025	-0.020	-0.020	0.000	0.000	0.000	0.000
13	B	13	VAL	0	0.021	0.011	19.454	0.005	0.005	0.000	0.000	0.000	0.000
14	B	14	GLU	-1	-0.849	-0.905	21.443	0.102	0.102	0.000	0.000	0.000	0.000
15	B	15	GLY	0	-0.070	-0.028	22.599	0.018	0.018	0.000	0.000	0.000	0.000
16	B	16	CYS	0	-0.015	-0.007	20.854	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	MET	0	-0.045	0.007	15.260	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	VAL	0	-0.010	-0.005	17.195	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	19	GLN	0	0.025	0.026	15.137	0.051	0.051	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.002	0.000	12.983	-0.059	-0.059	0.000	0.000	0.000	0.000
21	B	21	THR	0	0.055	0.028	11.537	0.161	0.161	0.000	0.000	0.000	0.000
22	B	22	CYS	0	-0.030	0.004	10.108	-0.150	-0.150	0.000	0.000	0.000	0.000
23	B	23	GLY	0	-0.017	-0.011	9.636	0.113	0.113	0.000	0.000	0.000	0.000
24	B	24	THR	0	0.008	0.004	6.151	-0.084	-0.084	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.011	0.008	5.086	-0.324	-0.324	0.000	0.000	0.000	0.000
26	B	26	THR	0	-0.004	-0.015	7.541	-0.058	-0.058	0.000	0.000	0.000	0.000
27	B	27	LEU	0	-0.083	-0.041	6.851	0.184	0.184	0.000	0.000	0.000	0.000
28	B	28	ASN	0	-0.041	-0.021	10.476	-0.172	-0.172	0.000	0.000	0.000	0.000
29	B	29	GLY	0	0.018	0.003	12.095	0.075	0.075	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.000	-0.001	14.531	-0.037	-0.037	0.000	0.000	0.000	0.000
31	B	31	TRP	0	-0.024	-0.017	17.032	0.001	0.001	0.000	0.000	0.000	0.000
32	B	32	LEU	0	0.013	0.005	19.799	-0.017	-0.017	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.775	-0.873	22.414	0.063	0.063	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.873	-0.920	24.498	0.107	0.107	0.000	0.000	0.000	0.000
35	B	35	VAL	0	0.033	0.028	18.433	0.009	0.009	0.000	0.000	0.000	0.000
36	B	36	VAL	0	-0.012	-0.008	15.834	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	TYR	0	-0.033	-0.027	14.224	0.013	0.013	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.006	-0.004	10.319	-0.002	-0.002	0.000	0.000	0.000	0.000
39	B	39	PRO	0	0.024	0.017	5.773	-0.090	-0.090	0.000	0.000	0.000	0.000
40	B	40	ARG	1	0.916	0.926	6.088	0.996	0.996	0.000	0.000	0.000	0.000
41	B	41	HIS	1	0.828	0.912	2.660	-12.388	-7.409	5.204	-2.497	-7.686	0.014
42	B	42	VAL	0	-0.019	-0.009	4.822	1.167	1.464	0.000	-0.069	-0.228	0.000
43	B	43	ILE	0	-0.052	-0.031	6.952	-0.229	-0.229	0.000	0.000	0.000	0.000
44	B	44	CYS	0	-0.078	-0.020	2.225	-1.910	-1.335	3.446	-1.001	-3.020	0.006
45	B	45	THR	0	-0.017	-0.023	3.558	-0.161	0.555	0.011	-0.162	-0.565	-0.001
46	B	46	SER	0	0.021	-0.017	2.900	-5.905	-1.659	1.277	-1.972	-3.552	-0.004
47	B	47	GLU	-1	-0.912	-0.950	3.554	1.930	1.959	0.112	0.444	-0.585	0.001
48	B	48	ASP	-1	-0.858	-0.919	3.476	-0.021	0.311	0.005	-0.064	-0.273	0.000
49	B	49	MET	0	-0.012	0.001	2.474	-6.152	-2.812	12.264	-4.315	-11.289	0.011
50	B	50	LEU	0	-0.008	0.004	3.144	1.546	-0.660	0.048	3.213	-1.055	0.000
51	B	51	ASN	0	-0.056	-0.033	5.915	-0.532	-0.532	0.000	0.000	0.000	0.000
52	B	52	PRO	0	0.033	0.051	2.472	-0.480	0.274	0.306	-0.177	-0.883	-0.001
53	B	53	ASN	0	0.005	0.001	5.116	-0.004	0.047	-0.001	-0.005	-0.046	0.000
54	B	54	TYR	0	0.037	-0.029	2.750	-0.827	0.758	0.247	-0.554	-1.278	-0.004
55	B	55	GLU	-1	-0.789	-0.876	8.031	-0.052	-0.052	0.000	0.000	0.000	0.000
56	B	56	ASP	-1	-0.840	-0.913	11.318	0.136	0.136	0.000	0.000	0.000	0.000
57	B	57	LEU	0	-0.029	-0.017	6.055	0.047	0.047	0.000	0.000	0.000	0.000
58	B	58	LEU	0	-0.035	-0.017	10.075	0.105	0.105	0.000	0.000	0.000	0.000
59	B	59	ILE	0	-0.016	0.011	12.016	0.015	0.015	0.000	0.000	0.000	0.000
60	B	60	ARG	1	0.809	0.897	10.900	-0.194	-0.194	0.000	0.000	0.000	0.000
61	B	61	LYS	1	0.858	0.960	9.387	-0.640	-0.640	0.000	0.000	0.000	0.000
62	B	62	SER	0	0.017	-0.001	15.177	-0.051	-0.051	0.000	0.000	0.000	0.000
63	B	63	ASN	0	0.020	0.008	17.703	0.049	0.049	0.000	0.000	0.000	0.000
64	B	64	HIS	0	0.022	0.028	19.372	0.018	0.018	0.000	0.000	0.000	0.000
65	B	65	ASN	0	-0.035	-0.017	15.138	-0.011	-0.011	0.000	0.000	0.000	0.000
66	B	66	PHE	0	0.000	0.003	12.201	0.075	0.075	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.006	0.006	15.710	-0.060	-0.060	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.009	0.000	16.546	0.060	0.060	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.038	-0.027	18.886	-0.029	-0.029	0.000	0.000	0.000	0.000
70	B	70	ALA	0	0.068	0.034	20.197	0.017	0.017	0.000	0.000	0.000	0.000
71	B	71	GLY	0	0.018	0.009	22.156	-0.025	-0.025	0.000	0.000	0.000	0.000
72	B	72	ASN	0	0.001	-0.011	23.243	0.028	0.028	0.000	0.000	0.000	0.000
73	B	73	VAL	0	-0.027	0.009	25.661	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	74	GLN	0	0.005	0.011	20.718	0.036	0.036	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.036	0.021	21.552	-0.019	-0.019	0.000	0.000	0.000	0.000
76	B	76	ARG	1	0.920	0.969	23.376	-0.132	-0.132	0.000	0.000	0.000	0.000
77	B	77	VAL	0	0.015	0.012	19.200	-0.015	-0.015	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.020	-0.017	22.536	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	79	GLY	0	-0.005	-0.009	21.703	-0.020	-0.020	0.000	0.000	0.000	0.000
80	B	80	HIS	0	-0.030	0.001	15.703	0.020	0.020	0.000	0.000	0.000	0.000
81	B	81	SER	0	-0.019	0.007	16.657	-0.031	-0.031	0.000	0.000	0.000	0.000
82	B	82	MET	0	-0.019	0.008	10.551	0.048	0.048	0.000	0.000	0.000	0.000
83	B	83	GLN	0	0.010	0.023	13.113	0.003	0.003	0.000	0.000	0.000	0.000
84	B	84	ASN	0	-0.012	0.006	11.983	-0.015	-0.015	0.000	0.000	0.000	0.000
85	B	85	CYS	0	-0.012	0.016	6.500	-0.074	-0.074	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.003	0.006	7.599	0.136	0.136	0.000	0.000	0.000	0.000
87	B	87	LEU	0	-0.020	-0.014	10.177	-0.019	-0.019	0.000	0.000	0.000	0.000
88	B	88	LYS	1	0.891	0.947	12.270	-0.041	-0.041	0.000	0.000	0.000	0.000
89	B	89	LEU	0	-0.006	-0.015	14.810	-0.010	-0.010	0.000	0.000	0.000	0.000
90	B	90	LYS	1	0.854	0.929	17.863	-0.112	-0.112	0.000	0.000	0.000	0.000
91	B	91	VAL	0	-0.004	-0.016	21.031	0.016	0.016	0.000	0.000	0.000	0.000
92	B	92	ASP	-1	-0.912	-0.961	23.594	0.127	0.127	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.012	0.000	26.358	-0.014	-0.014	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.007	-0.011	26.028	0.009	0.009	0.000	0.000	0.000	0.000
95	B	95	ASN	0	-0.024	-0.023	23.478	-0.006	-0.006	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.003	0.007	26.454	-0.011	-0.011	0.000	0.000	0.000	0.000
97	B	97	LYS	1	0.888	0.942	26.682	-0.122	-0.122	0.000	0.000	0.000	0.000
98	B	98	THR	0	0.006	0.011	25.026	0.002	0.002	0.000	0.000	0.000	0.000
99	B	99	PRO	0	-0.042	-0.011	24.684	-0.008	-0.008	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.973	0.988	26.977	-0.006	-0.006	0.000	0.000	0.000	0.000
101	B	101	TYR	0	-0.084	-0.062	22.109	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	102	LYS	1	0.955	0.968	24.033	0.027	0.027	0.000	0.000	0.000	0.000
103	B	103	PHE	0	0.008	0.009	18.803	0.001	0.001	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.005	-0.006	19.817	-0.002	-0.002	0.000	0.000	0.000	0.000
105	B	105	ARG	1	0.812	0.887	13.934	0.293	0.293	0.000	0.000	0.000	0.000
106	B	106	ILE	0	-0.055	-0.021	17.526	0.011	0.011	0.000	0.000	0.000	0.000
107	B	107	GLN	0	0.056	0.012	19.297	-0.035	-0.035	0.000	0.000	0.000	0.000
108	B	108	PRO	0	0.002	0.003	19.566	0.000	0.000	0.000	0.000	0.000	0.000
109	B	109	GLY	0	0.027	0.002	20.576	0.018	0.018	0.000	0.000	0.000	0.000
110	B	110	GLN	0	-0.008	0.012	21.661	0.010	0.010	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.041	-0.038	20.914	-0.013	-0.013	0.000	0.000	0.000	0.000
112	B	112	PHE	0	-0.008	0.006	14.714	0.006	0.006	0.000	0.000	0.000	0.000
113	B	113	SER	0	0.011	0.000	20.136	0.000	0.000	0.000	0.000	0.000	0.000
114	B	114	VAL	0	0.022	0.012	14.566	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.001	0.005	17.225	0.004	0.004	0.000	0.000	0.000	0.000
116	B	116	ALA	0	0.006	0.011	14.733	0.020	0.020	0.000	0.000	0.000	0.000
117	B	117	CYS	0	-0.023	-0.005	14.214	-0.017	-0.017	0.000	0.000	0.000	0.000
118	B	118	TYR	0	0.027	0.011	11.466	0.047	0.047	0.000	0.000	0.000	0.000
119	B	119	ASN	0	-0.017	-0.025	13.632	-0.046	-0.046	0.000	0.000	0.000	0.000
120	B	120	GLY	0	0.027	0.016	15.214	-0.036	-0.036	0.000	0.000	0.000	0.000
121	B	121	SER	0	-0.062	-0.012	17.142	-0.053	-0.053	0.000	0.000	0.000	0.000
122	B	122	PRO	0	-0.002	-0.025	18.037	0.015	0.015	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.056	-0.013	17.432	-0.003	-0.003	0.000	0.000	0.000	0.000
124	B	124	GLY	0	0.026	0.000	19.253	-0.016	-0.016	0.000	0.000	0.000	0.000
125	B	125	VAL	0	-0.040	-0.018	19.254	0.006	0.006	0.000	0.000	0.000	0.000
126	B	126	TYR	0	-0.047	-0.036	14.434	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	127	GLN	0	0.035	0.047	19.790	0.004	0.004	0.000	0.000	0.000	0.000
128	B	128	CYS	0	-0.036	-0.008	16.701	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	ALA	0	0.075	0.032	18.920	0.011	0.011	0.000	0.000	0.000	0.000
130	B	130	MET	0	-0.041	0.010	13.617	-0.037	-0.037	0.000	0.000	0.000	0.000
131	B	131	ARG	1	0.715	0.826	16.858	0.190	0.190	0.000	0.000	0.000	0.000
132	B	132	PRO	0	0.057	0.039	18.125	-0.023	-0.023	0.000	0.000	0.000	0.000
133	B	133	ASN	0	-0.015	0.018	16.328	-0.020	-0.020	0.000	0.000	0.000	0.000
134	B	134	PHE	0	0.022	-0.004	14.033	-0.056	-0.056	0.000	0.000	0.000	0.000
135	B	135	THR	0	-0.004	-0.001	11.767	-0.075	-0.075	0.000	0.000	0.000	0.000
136	B	136	ILE	0	-0.010	-0.007	12.009	0.073	0.073	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.961	0.990	12.878	0.173	0.173	0.000	0.000	0.000	0.000
138	B	138	GLY	0	0.041	0.021	13.271	0.027	0.027	0.000	0.000	0.000	0.000
139	B	139	SER	0	-0.019	-0.003	14.082	0.005	0.005	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.005	-0.005	9.132	0.008	0.008	0.000	0.000	0.000	0.000
141	B	141	LEU	0	0.075	0.062	10.131	0.037	0.037	0.000	0.000	0.000	0.000
142	B	142	ASN	0	0.064	0.025	5.707	0.375	0.375	0.000	0.000	0.000	0.000
143	B	143	GLY	0	0.026	0.020	7.357	-0.152	-0.152	0.000	0.000	0.000	0.000
144	B	144	SER	0	0.019	0.010	8.972	-0.099	-0.099	0.000	0.000	0.000	0.000
145	B	145	CYS	0	-0.061	-0.018	5.334	-0.221	-0.059	0.000	-0.013	-0.148	0.000
146	B	146	GLY	0	0.071	0.018	8.062	0.117	0.117	0.000	0.000	0.000	0.000
147	B	147	SER	0	-0.042	-0.018	10.436	-0.064	-0.064	0.000	0.000	0.000	0.000
148	B	148	VAL	0	0.009	-0.002	11.886	-0.061	-0.061	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.023	-0.024	14.430	0.001	0.001	0.000	0.000	0.000	0.000
150	B	150	PHE	0	-0.033	-0.040	16.463	0.002	0.002	0.000	0.000	0.000	0.000
151	B	151	ASN	0	0.017	-0.011	19.930	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ILE	0	-0.051	-0.016	23.481	0.007	0.007	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.919	-0.942	26.718	-0.023	-0.023	0.000	0.000	0.000	0.000
154	B	154	TYR	0	0.018	-0.001	29.876	0.004	0.004	0.000	0.000	0.000	0.000
155	B	155	ASP	-1	-0.905	-0.963	31.091	0.015	0.015	0.000	0.000	0.000	0.000
156	B	156	CYS	0	-0.001	0.022	26.804	0.006	0.006	0.000	0.000	0.000	0.000
157	B	157	VAL	0	0.010	0.011	22.252	-0.007	-0.007	0.000	0.000	0.000	0.000
158	B	158	SER	0	-0.019	-0.022	22.899	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	PHE	0	0.046	0.016	17.688	-0.007	-0.007	0.000	0.000	0.000	0.000
160	B	160	CYS	0	0.016	0.024	17.135	0.002	0.002	0.000	0.000	0.000	0.000
161	B	161	TYR	0	-0.020	0.020	9.469	-0.061	-0.061	0.000	0.000	0.000	0.000
162	B	162	MET	0	0.027	0.039	9.352	0.110	0.110	0.000	0.000	0.000	0.000
163	B	163	HIS	0	0.017	0.019	7.133	-0.250	-0.250	0.000	0.000	0.000	0.000
164	B	164	HIS	0	-0.009	-0.006	3.448	0.131	0.432	0.008	-0.048	-0.261	0.000
165	B	165	MET	0	-0.011	-0.002	2.220	-3.331	-1.256	1.548	-0.901	-2.723	-0.009
166	B	166	GLU	-1	-0.808	-0.880	3.679	0.778	1.002	0.005	-0.013	-0.216	0.000
167	B	167	LEU	0	0.010	0.019	5.485	0.061	0.061	0.000	0.000	0.000	0.000
168	B	168	PRO	0	0.040	0.012	7.043	0.173	0.173	0.000	0.000	0.000	0.000
169	B	169	THR	0	-0.039	-0.027	8.968	-0.043	-0.043	0.000	0.000	0.000	0.000
170	B	170	GLY	0	0.030	0.025	10.639	0.010	0.010	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.048	0.005	11.236	0.024	0.024	0.000	0.000	0.000	0.000
172	B	172	HIS	0	-0.039	-0.036	8.107	-0.128	-0.128	0.000	0.000	0.000	0.000
173	B	173	ALA	0	0.046	0.019	6.876	0.101	0.101	0.000	0.000	0.000	0.000
174	B	174	GLY	0	0.020	-0.010	6.677	-0.253	-0.253	0.000	0.000	0.000	0.000
175	B	175	THR	0	-0.033	-0.003	7.829	0.019	0.019	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.745	-0.854	10.338	-0.151	-0.151	0.000	0.000	0.000	0.000
177	B	177	LEU	0	0.010	0.002	12.758	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLU	-1	-0.870	-0.887	14.991	-0.058	-0.058	0.000	0.000	0.000	0.000
179	B	179	GLY	0	0.007	0.009	10.915	0.010	0.010	0.000	0.000	0.000	0.000
180	B	180	ASN	0	-0.036	-0.037	10.447	-0.118	-0.118	0.000	0.000	0.000	0.000
181	B	181	PHE	0	0.049	0.009	4.250	-0.094	0.017	-0.001	-0.007	-0.103	0.000
182	B	182	TYR	0	-0.071	-0.017	10.425	0.113	0.113	0.000	0.000	0.000	0.000
183	B	183	GLY	0	0.040	0.013	11.377	-0.097	-0.097	0.000	0.000	0.000	0.000
184	B	184	PRO	0	-0.040	-0.012	12.669	-0.019	-0.019	0.000	0.000	0.000	0.000
185	B	185	PHE	0	-0.020	0.004	7.449	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	186	VAL	0	0.031	0.023	6.614	0.145	0.145	0.000	0.000	0.000	0.000
187	B	187	ASP	-1	-0.710	-0.819	2.240	-2.667	-2.128	1.399	-0.462	-1.476	-0.001
188	B	188	ARG	1	0.866	0.946	2.662	-3.369	-1.022	1.199	-0.956	-2.591	-0.015
189	B	189	GLN	0	0.005	-0.004	2.222	-14.610	-11.027	5.580	-2.542	-6.621	0.010
190	B	190	THR	0	-0.014	-0.022	4.461	0.620	0.849	0.000	-0.025	-0.205	0.000
191	B	191	ALA	0	0.026	0.017	7.621	-0.338	-0.338	0.000	0.000	0.000	0.000
192	B	192	GLN	0	0.006	0.003	5.339	0.047	0.047	0.000	0.000	0.000	0.000
193	B	193	ALA	0	0.011	0.016	10.715	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	194	ALA	0	0.029	0.019	13.225	-0.050	-0.050	0.000	0.000	0.000	0.000
195	B	195	GLY	0	-0.014	-0.010	14.632	0.039	0.039	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.015	-0.007	18.074	-0.009	-0.009	0.000	0.000	0.000	0.000
197	B	197	ASP	-1	-0.849	-0.925	19.324	-0.224	-0.224	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.029	-0.036	21.000	0.008	0.008	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.038	-0.014	23.422	-0.006	-0.006	0.000	0.000	0.000	0.000
200	B	200	ILE	0	-0.017	-0.008	22.152	0.003	0.003	0.000	0.000	0.000	0.000
201	B	201	THR	0	0.018	-0.022	26.455	0.007	0.007	0.000	0.000	0.000	0.000
202	B	202	VAL	0	0.035	0.013	28.779	0.007	0.007	0.000	0.000	0.000	0.000
203	B	203	ASN	0	-0.005	-0.003	25.191	0.011	0.011	0.000	0.000	0.000	0.000
204	B	204	VAL	0	-0.003	0.019	29.361	0.006	0.006	0.000	0.000	0.000	0.000
205	B	205	LEU	0	-0.004	-0.002	31.342	0.006	0.006	0.000	0.000	0.000	0.000
206	B	206	ALA	0	0.024	0.019	31.825	0.005	0.005	0.000	0.000	0.000	0.000
207	B	207	TRP	0	-0.023	-0.019	31.304	0.003	0.003	0.000	0.000	0.000	0.000
208	B	208	LEU	0	0.014	0.005	33.390	0.004	0.004	0.000	0.000	0.000	0.000
209	B	209	TYR	0	-0.005	-0.028	36.548	0.003	0.003	0.000	0.000	0.000	0.000
210	B	210	ALA	0	0.019	0.011	35.080	0.004	0.004	0.000	0.000	0.000	0.000
211	B	211	ALA	0	0.001	-0.004	36.863	0.004	0.004	0.000	0.000	0.000	0.000
212	B	212	VAL	0	0.010	0.016	38.402	0.003	0.003	0.000	0.000	0.000	0.000
213	B	213	ILE	0	-0.043	-0.010	39.205	0.003	0.003	0.000	0.000	0.000	0.000
214	B	214	ASN	0	-0.060	-0.046	38.067	0.005	0.005	0.000	0.000	0.000	0.000
215	B	215	GLY	0	0.023	0.029	41.246	0.001	0.001	0.000	0.000	0.000	0.000
216	B	216	ASP	-1	-0.793	-0.857	39.438	-0.038	-0.038	0.000	0.000	0.000	0.000
217	B	217	ARG	1	0.939	0.949	41.957	0.028	0.028	0.000	0.000	0.000	0.000
218	B	218	TRP	0	-0.051	-0.015	38.919	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	219	PHE	0	0.009	-0.003	40.001	0.000	0.000	0.000	0.000	0.000	0.000
220	B	220	LEU	0	-0.011	0.009	42.670	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	ASN	0	0.011	0.005	44.202	0.002	0.002	0.000	0.000	0.000	0.000
222	B	222	ARG	1	0.921	0.952	47.248	0.032	0.032	0.000	0.000	0.000	0.000
223	B	223	PHE	0	-0.036	-0.010	46.256	0.001	0.001	0.000	0.000	0.000	0.000
224	B	224	THR	0	0.055	-0.001	45.991	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.037	-0.037	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.014	0.017	44.056	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	0.045	0.018	37.307	-0.002	-0.002	0.000	0.000	0.000	0.000
228	B	228	ASN	0	-0.026	-0.024	39.241	-0.006	-0.006	0.000	0.000	0.000	0.000
229	B	229	ASP	-1	-0.851	-0.886	40.131	-0.059	-0.059	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.047	0.024	34.980	-0.003	-0.003	0.000	0.000	0.000	0.000
231	B	231	ASN	0	0.040	0.007	35.349	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	232	LEU	0	0.001	0.016	35.611	-0.005	-0.005	0.000	0.000	0.000	0.000
233	B	233	VAL	0	-0.023	-0.014	36.783	-0.003	-0.003	0.000	0.000	0.000	0.000
234	B	234	ALA	0	0.016	0.002	32.635	-0.004	-0.004	0.000	0.000	0.000	0.000
235	B	235	MET	0	0.012	0.004	31.789	-0.007	-0.007	0.000	0.000	0.000	0.000
236	B	236	LYS	1	0.850	0.940	32.074	0.069	0.069	0.000	0.000	0.000	0.000
237	B	237	TYR	0	-0.045	-0.028	32.248	-0.001	-0.001	0.000	0.000	0.000	0.000
238	B	238	ASN	0	-0.063	-0.021	27.041	-0.007	-0.007	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.053	0.024	27.549	-0.007	-0.007	0.000	0.000	0.000	0.000
240	B	240	GLU	-1	-0.850	-0.882	24.940	-0.148	-0.148	0.000	0.000	0.000	0.000
241	B	241	PRO	0	0.005	0.018	28.476	0.008	0.008	0.000	0.000	0.000	0.000
242	B	242	LEU	0	-0.041	-0.014	30.946	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	243	THR	0	-0.006	-0.030	31.954	0.003	0.003	0.000	0.000	0.000	0.000
244	B	244	GLN	0	0.043	0.014	34.707	0.001	0.001	0.000	0.000	0.000	0.000
245	B	245	ASP	-1	-0.813	-0.884	33.054	-0.069	-0.069	0.000	0.000	0.000	0.000
246	B	246	HIS	0	0.027	0.015	28.797	0.005	0.005	0.000	0.000	0.000	0.000
247	B	247	VAL	0	-0.044	-0.017	33.901	0.003	0.003	0.000	0.000	0.000	0.000
248	B	248	ASP	-1	-0.871	-0.915	37.199	-0.046	-0.046	0.000	0.000	0.000	0.000
249	B	249	ILE	0	-0.002	0.003	31.357	0.003	0.003	0.000	0.000	0.000	0.000
250	B	250	LEU	0	-0.043	-0.019	34.061	0.002	0.002	0.000	0.000	0.000	0.000
251	B	251	GLY	0	0.035	0.028	36.960	0.002	0.002	0.000	0.000	0.000	0.000
252	B	252	PRO	0	0.005	-0.007	38.221	0.002	0.002	0.000	0.000	0.000	0.000
253	B	253	LEU	0	-0.003	0.003	35.188	0.002	0.002	0.000	0.000	0.000	0.000
254	B	254	SER	0	-0.053	-0.032	39.882	0.002	0.002	0.000	0.000	0.000	0.000
255	B	255	ALA	0	-0.007	-0.005	42.404	0.002	0.002	0.000	0.000	0.000	0.000
256	B	256	GLN	0	-0.040	-0.014	42.707	0.002	0.002	0.000	0.000	0.000	0.000
257	B	257	THR	0	-0.041	-0.044	42.110	0.001	0.001	0.000	0.000	0.000	0.000
258	B	258	GLY	0	0.002	0.014	44.970	0.001	0.001	0.000	0.000	0.000	0.000
259	B	259	ILE	0	-0.035	-0.001	43.594	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	ALA	0	0.052	0.046	43.646	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	261	VAL	0	0.065	0.027	38.634	-0.001	-0.001	0.000	0.000	0.000	0.000
262	B	262	LEU	0	-0.006	-0.018	40.705	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	263	ASP	-1	-0.782	-0.843	42.641	-0.041	-0.041	0.000	0.000	0.000	0.000
264	B	264	MET	0	-0.001	0.022	38.719	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	CYS	0	-0.066	-0.028	38.724	-0.003	-0.003	0.000	0.000	0.000	0.000
266	B	266	ALA	0	0.025	0.028	39.771	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	267	SER	0	0.008	-0.007	41.038	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	LEU	0	-0.006	-0.006	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
269	B	269	LYS	1	0.835	0.908	37.699	0.053	0.053	0.000	0.000	0.000	0.000
270	B	270	GLU	-1	-0.822	-0.898	39.391	-0.055	-0.055	0.000	0.000	0.000	0.000
271	B	271	LEU	0	-0.019	0.003	36.928	-0.001	-0.001	0.000	0.000	0.000	0.000
272	B	272	LEU	0	-0.041	-0.015	32.988	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	GLN	0	-0.082	-0.020	36.478	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	274	ASN	0	-0.075	-0.044	39.474	0.001	0.001	0.000	0.000	0.000	0.000
275	B	275	GLY	0	0.031	0.029	36.780	0.000	0.000	0.000	0.000	0.000	0.000
276	B	276	MET	0	-0.011	-0.005	34.561	0.002	0.002	0.000	0.000	0.000	0.000
277	B	277	ASN	0	-0.054	-0.024	38.401	0.005	0.005	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.029	0.015	38.283	0.002	0.002	0.000	0.000	0.000	0.000
279	B	279	ARG	1	0.845	0.939	39.268	0.049	0.049	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.023	0.000	35.768	-0.002	-0.002	0.000	0.000	0.000	0.000
281	B	281	ILE	0	-0.006	0.020	35.432	0.003	0.003	0.000	0.000	0.000	0.000
282	B	282	LEU	0	0.007	0.011	34.470	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	283	GLY	0	-0.017	0.004	33.833	0.000	0.000	0.000	0.000	0.000	0.000
284	B	284	SER	0	-0.039	-0.034	29.698	-0.001	-0.001	0.000	0.000	0.000	0.000
285	B	285	ALA	0	0.023	0.003	31.931	0.002	0.002	0.000	0.000	0.000	0.000
286	B	286	LEU	0	-0.045	-0.010	26.795	-0.003	-0.003	0.000	0.000	0.000	0.000
287	B	287	LEU	0	-0.001	-0.015	30.814	0.005	0.005	0.000	0.000	0.000	0.000
288	B	288	GLU	-1	-0.850	-0.891	27.142	-0.079	-0.079	0.000	0.000	0.000	0.000
289	B	289	ASP	-1	-0.734	-0.834	24.428	-0.124	-0.124	0.000	0.000	0.000	0.000
290	B	290	GLU	-1	-0.824	-0.899	20.572	-0.133	-0.133	0.000	0.000	0.000	0.000
291	B	291	PHE	0	-0.020	-0.011	24.762	0.007	0.007	0.000	0.000	0.000	0.000
292	B	292	THR	0	-0.001	0.004	25.739	0.000	0.000	0.000	0.000	0.000	0.000
293	B	293	PRO	0	0.068	0.006	28.388	0.006	0.006	0.000	0.000	0.000	0.000
294	B	294	PHE	0	0.004	0.018	28.726	0.005	0.005	0.000	0.000	0.000	0.000
295	B	295	ASP	-1	-0.752	-0.837	26.437	-0.054	-0.054	0.000	0.000	0.000	0.000
296	B	296	VAL	0	0.031	0.026	29.938	0.005	0.005	0.000	0.000	0.000	0.000
297	B	297	VAL	0	0.025	0.015	33.078	0.004	0.004	0.000	0.000	0.000	0.000
298	B	298	ARG	1	0.863	0.939	26.780	0.034	0.034	0.000	0.000	0.000	0.000
299	B	299	GLN	0	-0.046	-0.053	30.421	0.005	0.005	0.000	0.000	0.000	0.000
300	B	300	CYS	0	-0.045	0.008	35.055	0.001	0.001	0.000	0.000	0.000	0.000
301	B	301	SER	0	0.005	-0.002	37.613	-0.001	-0.001	0.000	0.000	0.000	0.000
302	B	302	GLY	0	-0.025	-0.020	39.811	0.002	0.002	0.000	0.000	0.000	0.000
303	B	303	VAL	0	-0.051	-0.015	39.113	0.000	0.000	0.000	0.000	0.000	0.000
304	B	304	THR	0	-0.006	0.000	41.438	0.001	0.001	0.000	0.000	0.000	0.000
305	B	305	PHE	0	-0.014	-0.022	37.553	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	306	GLN	-1	-0.882	-0.909	39.347	-0.021	-0.021	0.000	0.000	0.000	0.000
307	B	516	HOH	0	-0.079	-0.051	44.361	0.001	0.001	0.000	0.000	0.000	0.000
308	B	525	HOH	0	-0.005	-0.002	25.495	-0.001	-0.001	0.000	0.000	0.000	0.000
309	B	532	HOH	0	-0.037	-0.030	10.624	0.029	0.029	0.000	0.000	0.000	0.000
310	B	533	HOH	0	-0.003	-0.005	26.975	-0.002	-0.002	0.000	0.000	0.000	0.000
311	B	534	HOH	0	-0.004	-0.001	20.478	-0.014	-0.014	0.000	0.000	0.000	0.000
312	B	536	HOH	0	-0.020	-0.018	11.332	-0.052	-0.052	0.000	0.000	0.000	0.000
313	B	539	HOH	0	-0.023	-0.028	20.984	0.010	0.010	0.000	0.000	0.000	0.000
314	B	544	HOH	0	-0.005	-0.020	22.478	-0.003	-0.003	0.000	0.000	0.000	0.000
315	B	552	HOH	0	-0.043	-0.033	25.546	0.000	0.000	0.000	0.000	0.000	0.000
316	B	556	HOH	0	0.027	0.013	28.922	0.002	0.002	0.000	0.000	0.000	0.000
317	B	558	HOH	0	-0.018	-0.018	46.209	0.000	0.000	0.000	0.000	0.000	0.000
318	B	559	HOH	0	-0.003	0.001	22.097	0.000	0.000	0.000	0.000	0.000	0.000
319	B	560	HOH	0	-0.009	-0.012	29.400	0.002	0.002	0.000	0.000	0.000	0.000
320	B	562	HOH	0	0.014	-0.003	30.284	0.003	0.003	0.000	0.000	0.000	0.000
321	B	563	HOH	0	-0.032	-0.027	45.043	0.000	0.000	0.000	0.000	0.000	0.000
322	B	564	HOH	0	-0.027	-0.024	33.343	0.001	0.001	0.000	0.000	0.000	0.000
323	B	566	HOH	0	-0.046	-0.041	11.584	-0.022	-0.022	0.000	0.000	0.000	0.000
324	B	571	HOH	0	-0.044	-0.032	5.047	-0.115	-0.115	0.000	0.000	0.000	0.000
325	B	572	HOH	0	-0.039	-0.034	16.664	-0.006	-0.006	0.000	0.000	0.000	0.000
326	B	577	HOH	0	-0.020	-0.024	26.794	0.003	0.003	0.000	0.000	0.000	0.000
327	B	581	HOH	0	-0.011	-0.009	14.889	-0.013	-0.013	0.000	0.000	0.000	0.000
328	B	582	HOH	0	-0.020	-0.029	16.503	0.009	0.009	0.000	0.000	0.000	0.000
329	B	583	HOH	0	-0.016	-0.015	41.477	0.000	0.000	0.000	0.000	0.000	0.000
330	B	589	HOH	0	-0.027	-0.022	12.062	0.013	0.013	0.000	0.000	0.000	0.000
331	B	590	HOH	0	-0.024	-0.042	28.959	-0.001	-0.001	0.000	0.000	0.000	0.000
332	B	593	HOH	0	-0.027	-0.024	40.156	0.001	0.001	0.000	0.000	0.000	0.000
333	B	594	HOH	0	-0.010	-0.013	45.065	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	595	HOH	0	0.005	-0.008	15.950	-0.018	-0.018	0.000	0.000	0.000	0.000
335	B	596	HOH	0	0.003	-0.012	40.202	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	598	HOH	0	-0.039	-0.027	38.354	0.000	0.000	0.000	0.000	0.000	0.000
337	B	599	HOH	0	-0.041	-0.040	43.707	0.000	0.000	0.000	0.000	0.000	0.000
338	B	601	HOH	0	-0.030	-0.038	47.768	0.000	0.000	0.000	0.000	0.000	0.000
339	B	602	HOH	0	-0.037	-0.046	13.484	-0.013	-0.013	0.000	0.000	0.000	0.000
340	B	607	HOH	0	-0.001	-0.010	23.790	-0.003	-0.003	0.000	0.000	0.000	0.000
341	B	609	HOH	0	-0.034	-0.049	7.531	-0.050	-0.050	0.000	0.000	0.000	0.000
342	B	612	HOH	0	-0.002	-0.005	23.614	-0.007	-0.007	0.000	0.000	0.000	0.000
343	B	615	HOH	0	-0.062	-0.061	40.198	0.001	0.001	0.000	0.000	0.000	0.000
344	B	617	HOH	0	0.008	-0.013	17.575	0.006	0.006	0.000	0.000	0.000	0.000
345	B	621	HOH	0	-0.015	-0.014	13.900	-0.013	-0.013	0.000	0.000	0.000	0.000
346	B	625	HOH	0	-0.005	-0.008	31.132	0.000	0.000	0.000	0.000	0.000	0.000
347	B	627	HOH	0	-0.031	-0.025	20.827	0.002	0.002	0.000	0.000	0.000	0.000
348	B	628	HOH	0	-0.007	-0.025	7.417	-0.101	-0.101	0.000	0.000	0.000	0.000
349	B	631	HOH	0	-0.020	-0.028	10.347	-0.039	-0.039	0.000	0.000	0.000	0.000
350	B	633	HOH	0	0.023	0.006	9.115	0.010	0.010	0.000	0.000	0.000	0.000
351	B	635	HOH	0	0.031	0.013	40.983	0.001	0.001	0.000	0.000	0.000	0.000
352	B	636	HOH	0	0.003	0.002	23.668	-0.003	-0.003	0.000	0.000	0.000	0.000
353	B	638	HOH	0	0.030	0.020	16.150	-0.011	-0.011	0.000	0.000	0.000	0.000
354	B	644	HOH	0	0.031	0.019	36.927	0.000	0.000	0.000	0.000	0.000	0.000
355	B	647	HOH	0	-0.005	-0.015	15.101	-0.006	-0.006	0.000	0.000	0.000	0.000
356	B	654	HOH	0	0.000	-0.005	10.221	0.014	0.014	0.000	0.000	0.000	0.000
357	B	656	HOH	0	-0.001	-0.002	29.941	0.000	0.000	0.000	0.000	0.000	0.000
358	B	657	HOH	0	-0.010	-0.027	20.338	-0.001	-0.001	0.000	0.000	0.000	0.000
359	B	660	HOH	0	-0.033	-0.037	4.248	0.399	0.498	0.001	-0.040	-0.060	0.000
360	B	665	HOH	0	0.011	0.005	39.908	0.001	0.001	0.000	0.000	0.000	0.000
361	B	668	HOH	0	-0.033	-0.036	32.544	0.001	0.001	0.000	0.000	0.000	0.000
362	B	677	HOH	0	-0.015	-0.022	15.817	-0.001	-0.001	0.000	0.000	0.000	0.000
363	B	684	HOH	0	0.019	0.004	43.599	-0.001	-0.001	0.000	0.000	0.000	0.000
364	B	685	HOH	0	0.038	0.022	21.546	-0.013	-0.013	0.000	0.000	0.000	0.000
365	B	687	HOH	0	-0.030	-0.033	18.238	-0.002	-0.002	0.000	0.000	0.000	0.000
366	B	689	HOH	0	0.002	-0.009	30.352	0.001	0.001	0.000	0.000	0.000	0.000
367	B	691	HOH	0	-0.009	-0.007	47.551	0.000	0.000	0.000	0.000	0.000	0.000
368	B	694	HOH	0	0.011	0.004	14.637	-0.019	-0.019	0.000	0.000	0.000	0.000
369	B	698	HOH	0	0.023	0.003	4.809	0.316	0.316	0.000	0.000	0.000	0.000
370	B	703	HOH	0	0.006	-0.004	43.741	0.000	0.000	0.000	0.000	0.000	0.000
371	B	708	HOH	0	-0.019	-0.019	25.373	0.004	0.004	0.000	0.000	0.000	0.000
372	B	709	HOH	0	0.004	0.003	24.629	0.002	0.002	0.000	0.000	0.000	0.000
373	B	710	HOH	0	-0.001	-0.008	26.685	0.002	0.002	0.000	0.000	0.000	0.000
374	B	712	HOH	0	0.016	0.004	43.040	0.000	0.000	0.000	0.000	0.000	0.000
375	B	716	HOH	0	-0.002	-0.023	42.954	0.000	0.000	0.000	0.000	0.000	0.000
376	B	717	HOH	0	-0.006	-0.004	25.939	-0.003	-0.003	0.000	0.000	0.000	0.000
377	B	728	HOH	0	-0.002	-0.013	20.989	0.010	0.010	0.000	0.000	0.000	0.000
378	B	729	HOH	0	0.005	0.002	27.177	0.000	0.000	0.000	0.000	0.000	0.000
379	B	736	HOH	0	0.024	0.004	42.978	-0.001	-0.001	0.000	0.000	0.000	0.000
380	B	754	HOH	0	-0.021	-0.017	44.776	0.000	0.000	0.000	0.000	0.000	0.000
381	B	763	HOH	0	-0.004	0.000	16.235	-0.006	-0.006	0.000	0.000	0.000	0.000
382	B	769	HOH	0	-0.027	-0.020	17.652	0.005	0.005	0.000	0.000	0.000	0.000
383	B	783	HOH	0	-0.011	-0.012	26.248	0.002	0.002	0.000	0.000	0.000	0.000
384	B	803	HOH	0	0.009	-0.002	16.100	-0.006	-0.006	0.000	0.000	0.000	0.000
385	B	804	HOH	0	0.012	0.009	24.241	-0.001	-0.001	0.000	0.000	0.000	0.000
386	B	808	HOH	0	0.020	0.010	22.845	-0.003	-0.003	0.000	0.000	0.000	0.000
387	B	811	HOH	0	-0.035	-0.033	13.651	0.022	0.022	0.000	0.000	0.000	0.000
388	B	814	HOH	0	-0.012	-0.012	42.505	0.000	0.000	0.000	0.000	0.000	0.000
389	B	822	HOH	0	-0.002	-0.002	46.267	-0.001	-0.001	0.000	0.000	0.000	0.000
390	B	840	HOH	0	-0.001	-0.008	14.575	0.013	0.013	0.000	0.000	0.000	0.000
391	B	841	HOH	0	0.015	0.004	10.979	0.006	0.006	0.000	0.000	0.000	0.000
392	B	845	HOH	0	-0.002	-0.003	42.279	0.000	0.000	0.000	0.000	0.000	0.000
393	B	849	HOH	0	-0.011	-0.009	43.046	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #394(B:401:S1W )