FMO DATABASE

FMODB ID: 5916Z

Calculation Name: 7A1U-A-Xray89

Preferred Name:

Target Type:

Ligand Name: fusidic acid

ligand 3-letter code: FUA

PDB ID: 7A1U

Chain ID: A

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:

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	386
LigandCharge	FUA=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4751554.539664
FMO2-HF: Nuclear repulsion	4622208.444753
FMO2-HF: Total energy	-129346.094911
FMO2-MP2: Total energy	-129709.728851

3D Structure

Snapshot

Ligand structure

FUA

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.
-73.009	-64.321	81.630	-31.222	-59.092	-0.162

Interactive mode: IFIE and PIEDA for fragment #386(A:401:FUA )

Summations of interaction energy for fragment #386(A:401:FUA )

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.
-73.009	-64.321	81.63	-31.222	-59.092	0.162

Interaction energy analysis for fragmet #386(A:401:FUA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.839 / q_NPA : -0.926

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	A	1	SER	0	-0.013	-0.005	39.270	-0.138	-0.138	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.039	-0.013	36.189	0.111	0.111	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	-0.005	30.672	0.037	0.037	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.941	0.959	28.701	-10.741	-10.741	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.866	0.934	23.108	-13.462	-13.462	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.029	0.003	25.456	0.231	0.231	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.025	0.020	21.684	0.109	0.109	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.005	-0.003	22.882	-0.644	-0.644	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.005	-0.005	23.123	0.534	0.534	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.021	-0.021	19.689	-0.057	-0.057	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	0.024	20.868	0.454	0.454	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.900	0.948	22.491	-11.251	-11.251	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.057	0.036	16.740	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.799	-0.865	17.874	16.161	16.161	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.030	0.000	18.524	0.431	0.431	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.055	-0.030	18.032	-0.767	-0.767	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.020	12.040	0.255	0.255	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.015	-0.008	13.520	-1.140	-1.140	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.006	9.448	2.994	2.994	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	-0.007	9.713	-2.675	-2.675	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.035	0.016	8.608	3.925	3.925	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.039	0.008	9.001	-3.102	-3.102	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.003	0.002	9.025	1.253	1.253	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.008	-0.014	7.209	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.019	0.036	4.005	0.864	1.169	0.000	-0.020	-0.284	0.000
26	A	26	THR	0	-0.009	-0.017	4.229	-3.785	-3.639	-0.001	-0.012	-0.133	0.000
27	A	27	LEU	0	-0.042	-0.011	3.723	6.363	7.358	0.010	-0.251	-0.754	0.001
28	A	28	ASN	0	-0.033	-0.025	5.980	-10.766	-10.766	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.014	0.003	8.647	1.229	1.229	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.001	-0.001	11.414	-0.828	-0.828	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.016	14.595	-0.476	-0.476	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.001	0.002	17.856	-0.481	-0.481	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.780	-0.870	20.856	12.273	12.273	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.808	-0.872	22.802	12.542	12.542	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	-0.002	18.358	0.043	0.043	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.003	-0.005	13.866	0.249	0.249	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.026	-0.020	14.233	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.012	-0.003	9.113	0.471	0.471	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.044	0.028	5.905	-2.999	-2.999	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.845	0.892	7.047	-20.903	-20.903	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.053	-0.034	2.445	-11.449	-7.831	3.676	-1.957	-5.336	0.008
42	A	42	VAL	0	0.039	0.017	5.472	1.444	1.444	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.072	-0.046	6.892	-1.932	-1.932	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.082	-0.025	5.889	-3.294	-3.294	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.037	6.374	2.326	2.326	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.038	-0.009	2.321	-0.678	-0.597	3.882	-1.246	-2.717	0.002
47	A	47	GLU	-1	-0.937	-0.966	2.496	15.288	15.093	1.726	0.874	-2.404	-0.022
48	A	48	ASP	-1	-0.810	-0.889	5.011	19.940	20.110	-0.001	-0.005	-0.165	0.000
49	A	49	MET	0	-0.036	-0.008	2.115	-3.352	-2.370	8.016	-1.723	-7.274	0.008
50	A	50	LEU	0	0.003	0.008	2.529	-0.386	0.584	0.473	-0.207	-1.236	0.000
51	A	51	ASN	0	-0.047	-0.055	5.326	0.356	0.399	-0.001	-0.001	-0.041	0.000
52	A	52	PRO	0	0.011	0.038	5.639	-1.130	-1.130	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.011	-0.013	8.759	0.026	0.026	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.014	-0.029	4.240	-0.137	0.004	-0.001	-0.007	-0.132	0.000
55	A	55	GLU	-1	-0.874	-0.947	10.907	14.987	14.987	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.876	-0.930	14.541	13.247	13.247	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.054	-0.043	9.859	-0.312	-0.312	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.015	-0.011	13.430	0.264	0.264	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.020	14.872	-0.482	-0.482	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.851	0.934	16.708	-13.892	-13.892	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.877	0.968	12.014	-20.158	-20.158	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.023	0.002	17.653	-0.922	-0.922	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.015	0.010	18.664	1.182	1.182	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.034	0.027	18.996	0.596	0.596	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.032	-0.013	15.365	-0.242	-0.242	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.005	0.005	12.378	1.361	1.361	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.004	0.012	13.286	-1.103	-1.103	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.018	0.018	13.232	1.827	1.827	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.019	0.000	14.311	-1.084	-1.084	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.072	0.035	15.244	1.203	1.203	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.030	0.012	16.866	-1.080	-1.080	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.020	-0.017	17.254	0.913	0.913	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.023	-0.001	19.781	-0.456	-0.456	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.002	0.010	16.301	1.095	1.095	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.019	0.014	18.524	-0.776	-0.776	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.923	0.972	20.012	-11.284	-11.284	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.022	17.658	-0.261	-0.261	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.042	-0.029	21.050	-0.412	-0.412	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.008	21.791	-0.633	-0.633	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.030	-0.007	16.759	0.848	0.848	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.022	0.005	17.520	-0.756	-0.756	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.006	0.017	11.887	1.652	1.652	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.022	14.238	-1.211	-1.211	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.019	13.220	0.489	0.489	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.005	0.013	7.746	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.008	0.013	8.734	2.501	2.501	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.013	10.872	-1.582	-1.582	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.881	0.940	13.195	-14.264	-14.264	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.007	-0.021	13.389	-0.863	-0.863	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.828	0.919	17.595	-12.361	-12.361	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.031	0.007	19.346	0.022	0.022	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.874	-0.934	22.122	11.715	11.715	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.038	-0.022	24.262	-0.644	-0.644	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.006	-0.005	23.867	0.560	0.560	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.024	0.013	20.738	-0.725	-0.725	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.011	23.768	-0.277	-0.277	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.862	0.930	23.134	-13.795	-13.795	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.016	0.023	23.351	0.613	0.613	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.026	0.005	22.815	-0.567	-0.567	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.885	0.911	25.518	-9.648	-9.648	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.061	-0.047	22.213	0.462	0.462	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.921	0.943	23.949	-11.449	-11.449	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	0.000	19.051	0.623	0.623	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.012	21.029	-0.666	-0.666	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.839	0.907	14.711	-14.772	-14.772	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.016	18.258	-0.759	-0.759	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.045	0.009	19.865	0.333	0.333	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.013	0.004	19.840	0.322	0.322	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.014	-0.001	21.064	-0.627	-0.627	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.032	-0.002	22.505	-0.647	-0.647	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.030	21.343	0.627	0.627	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.024	-0.007	14.930	-0.259	-0.259	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.026	0.021	19.528	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.013	0.012	13.055	0.347	0.347	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.010	14.876	-0.788	-0.788	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.041	0.038	11.199	1.691	1.691	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.045	-0.008	10.300	-3.364	-3.364	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.029	0.001	6.509	5.210	5.210	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.005	7.145	-1.514	-1.514	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.012	9.175	-2.721	-2.721	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.070	-0.022	11.930	-2.840	-2.840	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.009	-0.032	13.134	1.721	1.721	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.052	-0.014	12.752	-0.328	-0.328	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.021	-0.003	14.757	-1.249	-1.249	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.013	15.770	1.078	1.078	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.004	12.065	-0.997	-0.997	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.014	0.007	18.631	0.920	0.920	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.021	0.017	16.306	0.605	0.605	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.032	0.011	18.681	-0.750	-0.750	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.014	0.032	14.453	0.990	0.990	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.737	0.827	16.856	-15.063	-15.063	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.051	0.020	18.348	0.294	0.294	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.054	0.005	16.043	0.363	0.363	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.015	-0.009	14.351	0.576	0.576	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.022	-0.011	11.424	1.095	1.095	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.005	11.862	-1.183	-1.183	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.893	0.937	12.709	-14.981	-14.981	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.019	0.008	12.507	-0.946	-0.946	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.017	-0.012	12.358	-0.933	-0.933	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.021	-0.008	7.197	-0.815	-0.815	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.051	0.042	6.643	-0.732	-0.732	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.042	0.024	2.146	-11.045	-8.377	10.584	-4.490	-8.762	0.048
143	A	143	GLY	0	0.001	0.012	1.901	-28.030	-27.938	7.046	-3.172	-3.966	0.063
144	A	144	SER	0	-0.012	-0.012	3.924	-11.779	-11.206	0.005	-0.199	-0.379	0.002
145	A	145	CYS	0	-0.049	-0.019	1.772	-28.120	-34.343	21.181	-8.339	-6.619	0.078
146	A	146	GLY	0	0.042	0.008	4.575	-2.958	-2.866	0.000	-0.025	-0.067	0.000
147	A	147	SER	0	-0.058	-0.028	7.811	-5.258	-5.258	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.004	-0.015	9.937	0.101	0.101	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.026	13.068	-0.392	-0.392	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.044	-0.039	16.008	-0.571	-0.571	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.024	-0.004	19.536	-0.452	-0.452	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.051	-0.015	23.240	0.169	0.169	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.907	-0.945	25.903	9.920	9.920	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.038	0.010	29.455	-0.145	-0.145	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.804	-0.894	29.851	10.275	10.275	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.011	0.021	26.645	0.231	0.231	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.005	0.000	21.166	0.042	0.042	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.012	-0.001	23.202	-0.147	-0.147	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.056	0.021	17.414	0.363	0.363	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.002	0.014	17.555	-0.628	-0.628	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.030	0.013	9.154	-0.815	-0.815	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.031	0.041	9.506	0.151	0.151	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.034	0.015	5.564	-4.575	-4.575	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.014	-0.001	4.748	5.362	5.663	-0.001	-0.015	-0.285	0.000
165	A	165	MET	0	0.025	0.031	2.248	2.703	5.346	4.157	-1.623	-5.176	0.001
166	A	166	GLU	-1	-0.847	-0.881	3.159	29.883	30.534	0.012	-0.076	-0.587	0.001
167	A	167	LEU	0	0.001	0.006	4.363	-0.043	0.141	0.000	-0.019	-0.164	0.000
168	A	168	PRO	0	0.029	0.001	6.523	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.047	-0.031	8.824	-0.263	-0.263	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.025	0.025	9.646	-1.178	-1.178	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.049	-0.008	10.249	-0.236	-0.236	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.020	-0.024	7.650	0.471	0.471	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.014	6.866	-2.663	-2.663	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	-0.001	7.525	3.775	3.775	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.001	8.915	-1.371	-1.371	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.730	-0.832	11.395	16.826	16.826	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.016	13.795	1.145	1.145	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.938	-0.937	15.969	13.377	13.377	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.006	12.014	-0.249	-0.249	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.026	-0.028	11.579	0.728	0.728	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.051	0.008	5.114	0.244	0.244	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.050	-0.011	11.008	-2.127	-2.127	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.056	0.023	11.680	0.869	0.869	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.024	-0.012	12.441	0.075	0.075	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.027	0.002	7.191	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.023	0.018	6.420	-0.704	-0.704	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.686	-0.783	2.935	25.600	26.232	0.154	-0.206	-0.580	0.001
188	A	188	ARG	1	0.902	0.955	3.414	-20.090	-19.295	0.156	-0.154	-0.797	-0.001
189	A	189	GLN	0	0.044	0.042	1.880	-22.954	-25.269	19.917	-7.690	-9.912	-0.019
190	A	190	THR	0	0.011	-0.005	4.293	-3.116	-2.871	0.002	-0.032	-0.215	0.000
191	A	191	ALA	0	-0.031	-0.019	6.963	1.060	1.060	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.019	0.007	4.902	-2.064	-2.064	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.014	0.000	9.477	0.906	0.906	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.013	0.007	12.225	-0.129	-0.129	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.010	0.002	13.635	-0.626	-0.626	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.008	-0.009	17.271	0.427	0.427	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.815	-0.886	18.345	14.942	14.942	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.023	-0.037	20.056	-0.116	-0.116	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.004	23.038	0.355	0.355	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.009	0.000	22.278	-0.415	-0.415	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.012	-0.030	26.529	-0.045	-0.045	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.018	0.001	29.258	-0.198	-0.198	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.004	-0.012	25.624	-0.498	-0.498	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.001	0.023	29.026	-0.124	-0.124	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.005	-0.004	31.092	-0.225	-0.225	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.017	31.766	-0.238	-0.238	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.029	-0.021	30.872	-0.235	-0.235	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.012	0.004	32.974	-0.167	-0.167	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.015	-0.036	36.250	-0.183	-0.183	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.018	34.413	-0.185	-0.185	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.004	-0.008	36.333	-0.128	-0.128	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.037	-0.013	37.728	-0.198	-0.198	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.051	-0.018	38.492	-0.174	-0.174	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.051	-0.037	37.409	-0.135	-0.135	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.007	0.018	40.295	0.003	0.003	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.779	-0.857	38.469	8.238	8.238	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.966	0.962	41.072	-6.856	-6.856	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.038	-0.021	38.324	-0.253	-0.253	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.023	0.012	39.270	-0.131	-0.131	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.004	0.029	42.087	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.012	0.008	43.647	-0.246	-0.246	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.921	0.958	46.667	-6.006	-6.006	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.024	0.001	45.707	-0.172	-0.172	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.057	0.005	45.779	0.108	0.108	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.026	-0.037	41.483	0.018	0.018	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.011	0.008	43.615	-0.048	-0.048	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.046	0.022	37.748	0.099	0.099	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.002	0.002	39.113	0.304	0.304	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.855	-0.885	39.992	7.115	7.115	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.035	0.013	34.466	0.117	0.117	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.017	-0.008	35.410	0.360	0.360	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.027	0.001	35.333	0.168	0.168	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.019	-0.005	36.103	0.093	0.093	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.001	-0.007	32.301	0.202	0.202	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.012	-0.001	31.396	0.210	0.210	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.909	0.973	31.137	-7.975	-7.975	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.050	-0.039	31.023	-0.030	-0.030	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.017	0.008	25.945	0.186	0.186	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.010	0.004	26.720	0.458	0.458	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.871	-0.894	25.212	10.862	10.862	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.021	0.002	28.557	-0.268	-0.268	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.019	-0.008	31.421	0.176	0.176	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.040	-0.001	32.572	-0.279	-0.279	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.016	-0.023	35.199	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.852	-0.915	33.628	8.426	8.426	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.002	0.007	29.483	-0.133	-0.133	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.013	-0.008	34.388	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.846	-0.910	37.951	7.514	7.514	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.042	-0.016	32.084	-0.011	-0.011	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.032	-0.014	34.565	0.092	0.092	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.038	0.032	37.596	-0.140	-0.140	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.015	-0.017	38.595	-0.172	-0.172	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.012	0.013	35.244	-0.080	-0.080	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.035	-0.019	39.966	-0.181	-0.181	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.038	-0.027	42.730	-0.161	-0.161	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.048	-0.022	40.222	-0.099	-0.099	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.021	-0.034	41.721	-0.127	-0.127	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.004	0.014	44.756	-0.125	-0.125	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.027	0.002	43.539	-0.114	-0.114	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.031	0.037	43.864	0.189	0.189	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.068	0.028	39.085	0.060	0.060	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.013	40.993	0.133	0.133	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.772	-0.837	42.942	6.676	6.676	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.024	0.012	38.583	0.032	0.032	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.059	-0.030	38.500	0.212	0.212	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.018	0.022	39.503	0.084	0.084	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.002	-0.019	40.939	-0.055	-0.055	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.016	0.005	33.471	0.076	0.076	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.926	37.083	-6.980	-6.980	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.822	-0.896	38.864	7.190	7.190	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.021	-0.001	36.297	0.020	0.020	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.020	0.008	32.398	0.123	0.123	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.028	-0.002	35.801	0.077	0.077	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.086	-0.042	38.735	-0.166	-0.166	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.036	0.030	36.041	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.012	-0.012	34.012	-0.165	-0.165	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.087	-0.042	37.800	-0.214	-0.214	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.017	0.005	37.942	-0.148	-0.148	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.874	0.965	38.886	-7.478	-7.478	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.026	0.005	35.036	0.127	0.127	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.019	0.009	34.925	-0.328	-0.328	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.010	0.015	33.633	0.311	0.311	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.019	0.004	32.764	0.364	0.364	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.031	-0.031	29.008	0.244	0.244	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.014	-0.012	31.097	-0.410	-0.410	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.046	-0.010	26.025	-0.132	-0.132	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.014	-0.024	30.075	-0.107	-0.107	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.788	-0.821	26.548	12.363	12.363	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.727	-0.821	24.097	12.245	12.245	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.735	-0.824	20.146	15.662	15.662	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.018	-0.005	24.517	0.327	0.327	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	0.000	25.969	-0.412	-0.412	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.035	-0.002	28.669	-0.125	-0.125	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.030	0.022	29.518	-0.155	-0.155	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.696	-0.775	26.590	11.970	11.970	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.009	29.913	-0.076	-0.076	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.027	0.017	33.008	-0.205	-0.205	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.859	0.948	27.620	-11.334	-11.334	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.001	-0.022	29.759	-0.308	-0.308	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.039	33.460	-0.152	-0.152	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.080	-0.050	36.530	-0.264	-0.264	0.000	0.000	0.000	0.000
302	A	302	GLY	0	0.008	0.008	35.767	-0.200	-0.200	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.070	-0.029	33.557	-0.064	-0.064	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.027	-0.012	32.834	0.206	0.206	0.000	0.000	0.000	0.000
305	A	305	PHE	-1	-0.947	-0.968	29.306	10.306	10.306	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.039	-0.031	5.605	-0.273	-0.273	0.000	0.000	0.000	0.000
307	A	504	HOH	0	0.001	-0.026	24.539	0.065	0.065	0.000	0.000	0.000	0.000
308	A	505	HOH	0	0.004	-0.006	44.142	0.061	0.061	0.000	0.000	0.000	0.000
309	A	510	HOH	0	-0.050	-0.048	17.769	-0.073	-0.073	0.000	0.000	0.000	0.000
310	A	515	HOH	0	-0.052	-0.052	20.643	-0.356	-0.356	0.000	0.000	0.000	0.000
311	A	521	HOH	0	0.008	-0.014	22.924	0.068	0.068	0.000	0.000	0.000	0.000
312	A	524	HOH	0	0.016	0.011	22.289	-0.284	-0.284	0.000	0.000	0.000	0.000
313	A	535	HOH	0	-0.043	-0.052	17.578	0.429	0.429	0.000	0.000	0.000	0.000
314	A	537	HOH	0	-0.005	-0.024	12.974	0.129	0.129	0.000	0.000	0.000	0.000
315	A	540	HOH	0	-0.038	-0.033	18.490	-0.296	-0.296	0.000	0.000	0.000	0.000
316	A	541	HOH	0	-0.024	-0.019	12.591	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	544	HOH	0	0.005	0.001	51.795	0.007	0.007	0.000	0.000	0.000	0.000
318	A	550	HOH	0	-0.013	-0.008	46.211	0.059	0.059	0.000	0.000	0.000	0.000
319	A	556	HOH	0	-0.009	-0.018	26.955	0.033	0.033	0.000	0.000	0.000	0.000
320	A	558	HOH	0	-0.025	-0.037	4.487	-0.371	-0.276	0.000	-0.004	-0.091	0.000
321	A	562	HOH	0	-0.021	-0.017	24.102	-0.080	-0.080	0.000	0.000	0.000	0.000
322	A	563	HOH	0	-0.057	-0.057	25.622	-0.149	-0.149	0.000	0.000	0.000	0.000
323	A	566	HOH	0	-0.022	-0.019	26.750	-0.167	-0.167	0.000	0.000	0.000	0.000
324	A	567	HOH	0	-0.033	-0.023	13.908	-0.312	-0.312	0.000	0.000	0.000	0.000
325	A	568	HOH	0	-0.014	-0.018	14.030	-0.203	-0.203	0.000	0.000	0.000	0.000
326	A	569	HOH	0	-0.061	-0.046	22.352	-0.177	-0.177	0.000	0.000	0.000	0.000
327	A	570	HOH	0	-0.012	-0.011	47.453	-0.008	-0.008	0.000	0.000	0.000	0.000
328	A	571	HOH	0	-0.045	-0.039	46.378	-0.025	-0.025	0.000	0.000	0.000	0.000
329	A	572	HOH	0	0.001	-0.006	11.348	-0.494	-0.494	0.000	0.000	0.000	0.000
330	A	573	HOH	0	-0.005	-0.010	30.325	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	577	HOH	0	-0.039	-0.036	43.216	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	579	HOH	0	-0.044	-0.034	10.630	-0.235	-0.235	0.000	0.000	0.000	0.000
333	A	580	HOH	0	0.019	0.001	29.519	0.135	0.135	0.000	0.000	0.000	0.000
334	A	585	HOH	0	-0.030	-0.037	47.787	0.055	0.055	0.000	0.000	0.000	0.000
335	A	589	HOH	0	0.013	-0.006	27.816	-0.158	-0.158	0.000	0.000	0.000	0.000
336	A	590	HOH	0	-0.038	-0.044	17.717	0.056	0.056	0.000	0.000	0.000	0.000
337	A	591	HOH	0	-0.059	-0.056	22.645	-0.019	-0.019	0.000	0.000	0.000	0.000
338	A	601	HOH	0	-0.008	-0.006	11.015	0.849	0.849	0.000	0.000	0.000	0.000
339	A	603	HOH	0	-0.003	-0.019	5.935	-0.927	-0.927	0.000	0.000	0.000	0.000
340	A	604	HOH	0	-0.028	-0.021	18.826	-0.357	-0.357	0.000	0.000	0.000	0.000
341	A	606	HOH	0	-0.011	-0.013	44.532	0.003	0.003	0.000	0.000	0.000	0.000
342	A	607	HOH	0	-0.023	-0.014	36.484	0.058	0.058	0.000	0.000	0.000	0.000
343	A	614	HOH	0	-0.006	-0.005	21.837	0.172	0.172	0.000	0.000	0.000	0.000
344	A	617	HOH	0	0.023	0.010	29.775	0.076	0.076	0.000	0.000	0.000	0.000
345	A	619	HOH	0	-0.027	-0.027	41.283	-0.062	-0.062	0.000	0.000	0.000	0.000
346	A	627	HOH	0	0.023	0.003	18.651	0.349	0.349	0.000	0.000	0.000	0.000
347	A	629	HOH	0	-0.023	-0.019	24.292	0.020	0.020	0.000	0.000	0.000	0.000
348	A	630	HOH	0	-0.023	-0.045	28.730	0.165	0.165	0.000	0.000	0.000	0.000
349	A	632	HOH	0	-0.017	-0.030	25.044	0.082	0.082	0.000	0.000	0.000	0.000
350	A	634	HOH	0	-0.013	-0.014	5.321	-3.247	-3.247	0.000	0.000	0.000	0.000
351	A	643	HOH	0	0.007	-0.004	37.852	0.078	0.078	0.000	0.000	0.000	0.000
352	A	648	HOH	0	-0.024	-0.019	21.433	-0.160	-0.160	0.000	0.000	0.000	0.000
353	A	649	HOH	0	0.017	0.005	9.265	0.054	0.054	0.000	0.000	0.000	0.000
354	A	651	HOH	0	-0.070	-0.060	39.583	-0.048	-0.048	0.000	0.000	0.000	0.000
355	A	654	HOH	0	0.000	-0.003	10.817	0.258	0.258	0.000	0.000	0.000	0.000
356	A	656	HOH	0	-0.026	-0.028	40.757	-0.063	-0.063	0.000	0.000	0.000	0.000
357	A	657	HOH	0	-0.046	-0.035	37.463	0.125	0.125	0.000	0.000	0.000	0.000
358	A	658	HOH	0	-0.005	-0.003	25.972	-0.233	-0.233	0.000	0.000	0.000	0.000
359	A	659	HOH	0	-0.007	-0.008	26.870	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	661	HOH	0	-0.017	-0.018	28.423	0.121	0.121	0.000	0.000	0.000	0.000
361	A	662	HOH	0	-0.011	-0.026	20.657	-0.273	-0.273	0.000	0.000	0.000	0.000
362	A	665	HOH	0	-0.027	-0.017	35.994	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	669	HOH	0	0.039	0.020	42.983	0.011	0.011	0.000	0.000	0.000	0.000
364	A	670	HOH	0	-0.017	-0.011	28.136	-0.093	-0.093	0.000	0.000	0.000	0.000
365	A	673	HOH	0	-0.016	-0.024	10.734	0.746	0.746	0.000	0.000	0.000	0.000
366	A	674	HOH	0	-0.041	-0.041	5.473	0.661	0.661	0.000	0.000	0.000	0.000
367	A	677	HOH	0	-0.008	-0.023	8.328	0.109	0.109	0.000	0.000	0.000	0.000
368	A	683	HOH	0	0.033	0.020	25.057	0.087	0.087	0.000	0.000	0.000	0.000
369	A	691	HOH	0	0.002	-0.003	43.142	0.012	0.012	0.000	0.000	0.000	0.000
370	A	693	HOH	0	0.030	0.015	17.124	0.084	0.084	0.000	0.000	0.000	0.000
371	A	695	HOH	0	0.034	0.020	44.674	0.060	0.060	0.000	0.000	0.000	0.000
372	A	700	HOH	0	0.017	0.010	41.741	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	706	HOH	0	0.002	-0.010	29.753	0.025	0.025	0.000	0.000	0.000	0.000
374	A	710	HOH	0	0.043	0.027	22.741	0.032	0.032	0.000	0.000	0.000	0.000
375	A	713	HOH	0	-0.007	-0.002	33.356	0.120	0.120	0.000	0.000	0.000	0.000
376	A	717	HOH	0	-0.017	-0.019	13.651	-0.487	-0.487	0.000	0.000	0.000	0.000
377	A	718	HOH	0	-0.021	-0.015	25.394	0.146	0.146	0.000	0.000	0.000	0.000
378	A	720	HOH	0	0.000	-0.009	29.672	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	728	HOH	0	-0.023	-0.022	28.341	-0.125	-0.125	0.000	0.000	0.000	0.000
380	A	729	HOH	0	-0.013	-0.016	28.300	-0.149	-0.149	0.000	0.000	0.000	0.000
381	A	732	HOH	0	-0.021	-0.018	2.667	-0.051	0.948	0.638	-0.623	-1.016	-0.009
382	A	737	HOH	0	0.003	0.000	24.650	-0.095	-0.095	0.000	0.000	0.000	0.000
383	A	811	HOH	0	-0.025	-0.016	24.133	-0.235	-0.235	0.000	0.000	0.000	0.000
384	A	826	HOH	0	0.007	0.004	23.887	0.036	0.036	0.000	0.000	0.000	0.000
385	A	844	HOH	0	-0.022	-0.017	30.378	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #386(A:401:FUA )