FMO DATABASE

FMODB ID: LLK49

Calculation Name: 7AWR-A-Xray89

Preferred Name:

Target Type:

Ligand Name: tegafur

ligand 3-letter code: S7W

PDB ID: 7AWR

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	383
LigandCharge	S7W=-1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4691696.877225
FMO2-HF: Nuclear repulsion	4563112.26601
FMO2-HF: Total energy	-128584.611215
FMO2-MP2: Total energy	-128945.636044

3D Structure

Snapshot

Ligand structure

S7W

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.
34.538	48.284	12.677	-7.902	-18.523	0.032

Interactive mode: IFIE and PIEDA for fragment #383(A:401:S7W )

Summations of interaction energy for fragment #383(A:401:S7W )

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.
34.538	48.284	12.677	-7.902	-18.523	-0.032

Interaction energy analysis for fragmet #383(A:401:S7W )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.032 / q_NPA : -1.009

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	A	1	SER	0	-0.019	-0.024	32.417	-0.110	-0.110	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.048	-0.009	33.420	0.075	0.075	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.018	0.004	27.517	0.219	0.219	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.936	0.958	28.738	-9.237	-9.237	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.864	0.937	24.949	-10.653	-10.653	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.035	-0.002	22.481	-0.046	-0.046	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.024	0.020	19.929	0.281	0.281	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.003	-0.007	15.604	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.003	-0.010	16.063	-0.200	-0.200	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.025	-0.016	15.087	0.731	0.731	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.019	0.024	14.630	0.534	0.534	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.864	0.918	8.778	-18.863	-18.863	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.043	0.029	10.026	1.164	1.164	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.799	-0.870	11.774	13.982	13.982	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.056	-0.014	12.103	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.025	8.841	0.901	0.901	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.044	0.025	11.180	0.930	0.930	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.016	-0.010	13.759	-0.590	-0.590	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.014	-0.010	16.474	-0.179	-0.179	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.003	-0.010	17.311	0.241	0.241	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.008	20.335	-0.424	-0.424	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.057	-0.014	23.576	0.144	0.144	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.015	-0.006	25.331	-0.272	-0.272	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.016	-0.020	29.068	-0.206	-0.206	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.022	0.010	25.220	-0.344	-0.344	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.009	-0.010	23.982	0.195	0.195	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.091	-0.043	19.524	-0.262	-0.262	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.021	-0.013	18.275	-0.111	-0.111	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.018	0.002	15.601	0.271	0.271	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.005	-0.004	9.018	-0.559	-0.559	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.010	-0.011	9.902	0.423	0.423	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.001	4.866	-0.957	-0.957	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.720	-0.842	2.491	34.641	36.985	2.734	-1.870	-3.208	-0.028
34	A	34	ASP	-1	-0.868	-0.910	5.452	25.878	25.878	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.010	0.009	7.980	-1.687	-1.687	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.008	-0.010	9.247	0.195	0.195	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.024	-0.015	6.643	-0.538	-0.538	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.006	-0.009	12.414	-1.002	-1.002	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.030	0.021	15.660	0.535	0.535	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.827	0.891	17.995	-15.149	-15.149	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.060	-0.054	19.815	-0.471	-0.471	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.051	0.025	20.647	-0.565	-0.565	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.064	-0.040	22.415	-0.512	-0.512	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.081	-0.022	25.073	-0.334	-0.334	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.014	27.761	0.122	0.122	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	-0.024	30.673	0.220	0.220	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.897	-0.940	32.274	9.101	9.101	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.822	-0.903	29.859	10.131	10.131	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.021	0.012	25.579	0.263	0.263	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.022	0.011	30.133	0.072	0.072	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.086	-0.057	31.654	0.132	0.132	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.019	0.044	27.187	-0.139	-0.139	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.017	-0.020	27.641	0.562	0.562	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.048	-0.024	22.861	0.037	0.037	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.802	-0.883	22.042	14.549	14.549	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.853	-0.923	24.829	10.384	10.384	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.057	-0.042	26.591	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.041	-0.020	20.161	-0.078	-0.078	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.012	0.027	24.808	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.854	0.933	27.018	-10.237	-10.237	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.867	0.962	24.284	-11.711	-11.711	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.010	-0.004	24.747	0.225	0.225	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.046	0.020	20.436	0.366	0.366	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.022	0.031	22.084	0.510	0.510	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.030	-0.014	24.505	-0.302	-0.302	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.030	0.020	20.132	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.016	0.027	21.223	0.287	0.287	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.050	0.031	15.880	0.180	0.180	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.002	0.010	19.266	-0.398	-0.398	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.071	0.040	15.387	0.314	0.314	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.035	0.016	17.240	-0.365	-0.365	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.033	-0.032	19.978	-0.335	-0.335	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.021	0.001	17.681	-0.394	-0.394	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.010	19.172	0.685	0.685	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.023	0.017	13.769	0.067	0.067	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.915	0.967	17.549	-13.612	-13.612	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.016	0.019	17.026	0.884	0.884	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.034	-0.025	14.196	-0.994	-0.994	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.021	-0.010	17.188	-0.145	-0.145	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.023	-0.001	16.491	0.177	0.177	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.009	0.025	14.072	0.090	0.090	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.001	0.019	15.554	0.391	0.391	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.026	0.027	8.950	1.253	1.253	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.050	-0.018	13.233	-0.786	-0.786	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	-0.004	16.363	-1.110	-1.110	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.012	0.016	11.936	-0.648	-0.648	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.027	-0.015	15.346	-0.121	-0.121	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.890	0.945	9.279	-29.020	-29.020	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.001	-0.017	13.104	-1.002	-1.002	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.850	0.928	10.241	-25.098	-25.098	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.006	-0.015	11.970	-1.891	-1.891	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.896	-0.953	12.733	16.668	16.668	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.033	-0.019	12.158	-0.341	-0.341	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.025	0.004	6.916	0.577	0.577	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.007	0.011	7.338	-2.869	-2.869	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.005	0.013	7.056	1.090	1.090	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.858	0.927	8.777	-16.113	-16.113	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.018	0.020	2.940	-0.016	0.438	0.146	-0.127	-0.473	0.000
99	A	99	PRO	0	-0.033	0.000	5.203	-0.193	-0.193	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.916	0.931	2.363	-25.096	-23.629	1.142	-1.079	-1.531	0.001
101	A	101	TYR	0	-0.028	-0.037	2.417	-10.761	-4.973	6.658	-2.733	-9.713	-0.006
102	A	102	LYS	1	0.960	0.975	2.472	-36.323	-33.280	1.994	-2.072	-2.965	0.000
103	A	103	PHE	0	0.016	0.018	3.583	-6.680	-6.178	0.003	0.012	-0.516	0.001
104	A	104	VAL	0	-0.005	-0.011	5.338	0.411	0.455	-0.001	-0.001	-0.043	0.000
105	A	105	ARG	1	0.827	0.899	8.686	-20.613	-20.613	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.051	-0.024	12.014	-0.525	-0.525	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.038	0.009	14.664	-0.988	-0.988	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.017	0.007	18.234	0.039	0.039	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.017	0.002	21.305	-0.161	-0.161	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.012	-0.002	17.495	-0.812	-0.812	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.010	-0.033	19.153	0.118	0.118	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.006	15.220	1.034	1.034	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.029	0.025	16.240	-1.062	-1.062	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.008	0.009	16.172	1.104	1.104	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.009	15.621	-0.672	-0.672	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.034	0.035	18.332	0.439	0.439	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.037	-0.007	18.520	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.027	-0.002	21.168	-0.099	-0.099	0.000	0.000	0.000	0.000
119	A	119	ASN	0	0.002	-0.003	23.461	0.033	0.033	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.027	0.014	19.175	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.084	-0.030	18.943	0.283	0.283	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.023	17.790	-0.201	-0.201	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.063	-0.017	20.527	-0.528	-0.528	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.025	-0.002	22.276	-0.502	-0.502	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.011	18.727	0.549	0.549	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.006	0.006	21.315	-0.520	-0.520	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.010	0.009	19.536	0.927	0.927	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.025	0.010	20.099	-0.588	-0.588	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.039	0.019	20.706	0.454	0.454	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.017	0.028	17.510	-0.479	-0.479	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.724	0.813	20.782	-11.149	-11.149	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.050	0.017	23.635	0.502	0.502	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.044	0.010	25.744	0.466	0.466	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.010	-0.015	20.081	0.067	0.067	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.023	-0.011	22.377	0.266	0.266	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.018	-0.010	19.502	0.259	0.259	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.878	0.925	23.262	-10.516	-10.516	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.023	0.008	23.901	0.112	0.112	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.021	-0.015	24.458	-0.662	-0.662	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.015	-0.003	20.130	0.479	0.479	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.070	0.050	25.618	-0.356	-0.356	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.031	0.015	26.360	0.686	0.686	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.029	0.016	25.530	-0.178	-0.178	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.001	-0.006	22.673	0.530	0.530	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.040	-0.006	20.757	0.586	0.586	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.057	0.012	16.720	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.055	-0.023	15.859	0.707	0.707	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.001	-0.011	12.012	0.290	0.290	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.023	-0.026	13.779	-1.156	-1.156	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.040	-0.033	11.240	1.792	1.792	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.018	-0.010	11.476	-2.547	-2.547	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.044	-0.013	10.785	1.814	1.814	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.893	-0.941	11.342	17.892	17.892	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.014	-0.010	11.209	0.952	0.952	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.812	-0.884	8.357	23.335	23.335	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.045	-0.015	6.622	3.251	3.251	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.004	-0.009	6.676	-1.842	-1.842	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	0.006	6.688	4.759	4.759	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.046	0.013	6.111	-3.876	-3.876	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.014	0.020	8.292	1.712	1.712	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.028	0.016	11.071	-0.777	-0.777	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.034	0.039	12.441	0.468	0.468	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.027	0.017	14.853	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	164	HIS	0	0.000	0.002	16.050	-0.754	-0.754	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.010	0.015	20.797	-0.446	-0.446	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.852	-0.907	24.266	10.523	10.523	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.042	-0.014	26.633	-0.233	-0.233	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.005	-0.019	29.422	-0.151	-0.151	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.038	-0.025	31.985	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.032	0.034	31.019	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.030	0.004	27.254	0.144	0.144	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.036	-0.035	23.198	0.310	0.310	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.014	22.002	0.092	0.092	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	0.001	18.483	-0.079	-0.079	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.031	-0.001	13.957	-0.556	-0.556	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.726	-0.828	11.123	23.536	23.536	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.016	-0.017	7.904	-1.251	-1.251	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.912	-0.924	8.041	33.170	33.170	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.001	10.288	-1.457	-1.457	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.033	-0.028	13.574	-2.619	-2.619	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.030	-0.001	15.765	0.470	0.470	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.012	13.188	0.178	0.178	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.016	19.045	-0.664	-0.664	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.025	-0.006	22.228	0.458	0.458	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.041	-0.004	23.183	-0.356	-0.356	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.040	0.014	23.138	0.526	0.526	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.711	-0.792	21.621	13.809	13.809	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.946	0.986	24.304	-10.849	-10.849	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.004	-0.001	28.073	0.153	0.153	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.004	-0.021	30.190	-0.382	-0.382	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.004	0.008	32.186	0.091	0.091	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.004	0.014	26.810	0.307	0.307	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.018	0.010	31.095	-0.053	-0.053	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.014	0.014	29.075	0.239	0.239	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.006	0.002	29.676	-0.351	-0.351	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.009	-0.006	31.497	0.009	0.009	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.817	-0.879	29.046	10.549	10.549	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.032	-0.039	29.939	-0.203	-0.203	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.010	-0.001	29.657	0.226	0.226	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.004	0.001	24.860	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.010	-0.025	28.541	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.023	0.007	25.996	-0.178	-0.178	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.011	-0.004	23.848	0.096	0.096	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.012	0.018	27.806	-0.165	-0.165	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.005	31.422	-0.208	-0.208	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.020	27.897	-0.169	-0.169	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.025	-0.018	29.867	-0.169	-0.169	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.011	0.006	31.213	-0.226	-0.226	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.012	-0.034	31.949	-0.167	-0.167	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.035	0.017	30.571	-0.134	-0.134	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.005	-0.004	32.544	-0.166	-0.166	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.034	-0.014	35.863	-0.227	-0.227	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.053	-0.023	32.343	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.039	-0.032	32.916	-0.136	-0.136	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.009	0.005	37.074	-0.149	-0.149	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.845	-0.906	38.706	7.465	7.465	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.962	0.953	39.866	-7.228	-7.228	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.033	-0.022	42.434	-0.148	-0.148	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.021	0.012	38.136	-0.153	-0.153	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.023	0.015	40.160	0.030	0.030	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.014	0.010	43.708	-0.200	-0.200	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.933	0.967	46.312	-5.924	-5.924	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.032	-0.003	46.202	-0.130	-0.130	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.013	43.212	0.167	0.167	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.019	-0.030	40.758	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.003	0.005	41.414	0.068	0.068	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.061	0.028	34.732	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.014	-0.020	38.555	0.223	0.223	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.816	-0.871	40.626	6.986	6.986	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.043	0.018	35.545	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.022	-0.003	35.262	0.099	0.099	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.026	0.001	38.443	0.020	0.020	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.028	-0.012	41.038	-0.069	-0.069	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.011	-0.003	35.631	0.015	0.015	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.014	0.011	37.341	0.009	0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.915	0.974	38.516	-6.860	-6.860	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.025	-0.016	38.769	-0.166	-0.166	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.024	0.000	35.303	0.198	0.198	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.011	0.010	33.323	0.210	0.210	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.865	-0.899	28.148	10.436	10.436	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.023	-0.002	31.408	-0.182	-0.182	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.016	-0.003	30.838	0.346	0.346	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.037	-0.001	29.114	-0.198	-0.198	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.021	31.388	-0.241	-0.241	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.860	-0.918	26.173	11.466	11.466	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.008	0.008	26.013	-0.172	-0.172	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.009	-0.006	28.522	-0.010	-0.010	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.840	-0.912	28.623	9.983	9.983	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.030	-0.005	23.618	0.113	0.113	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.029	-0.004	26.768	0.112	0.112	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.043	0.035	29.566	-0.300	-0.300	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.027	26.900	-0.315	-0.315	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.039	0.025	28.144	-0.237	-0.237	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.053	-0.028	31.462	-0.364	-0.364	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.028	-0.022	33.230	-0.283	-0.283	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.040	-0.012	31.537	-0.028	-0.028	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.051	-0.049	34.789	-0.281	-0.281	0.000	0.000	0.000	0.000
258	A	258	GLY	0	-0.010	0.008	37.204	-0.262	-0.262	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	0.000	38.058	-0.223	-0.223	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.044	0.045	37.336	0.311	0.311	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.070	0.030	33.347	-0.085	-0.085	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.004	-0.013	36.266	-0.023	-0.023	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.770	-0.833	39.065	7.158	7.158	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.019	35.559	-0.186	-0.186	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.063	-0.032	36.456	0.060	0.060	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.027	38.382	-0.084	-0.084	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	-0.017	40.265	-0.161	-0.161	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.021	-0.007	35.101	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.936	39.266	-6.994	-6.994	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.836	-0.908	41.700	6.565	6.565	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	0.005	39.447	-0.117	-0.117	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.039	-0.005	37.593	-0.056	-0.056	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.061	-0.020	41.635	-0.046	-0.046	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.084	-0.047	45.285	-0.262	-0.262	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.022	0.022	43.429	-0.101	-0.101	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.006	-0.008	39.170	-0.028	-0.028	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.066	-0.029	44.266	-0.181	-0.181	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.046	0.030	46.354	-0.117	-0.117	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.861	0.962	44.822	-6.459	-6.459	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.010	-0.005	40.315	0.060	0.060	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.017	0.007	36.478	-0.124	-0.124	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.021	0.020	32.956	0.179	0.179	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.033	-0.005	35.437	0.195	0.195	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.034	-0.034	34.662	-0.105	-0.105	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.003	-0.017	37.102	-0.160	-0.160	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.051	-0.015	33.870	-0.171	-0.171	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.009	-0.021	35.285	0.100	0.100	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.778	-0.814	30.449	9.595	9.595	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.735	-0.824	28.864	10.486	10.486	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.746	-0.831	24.522	12.067	12.067	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.017	0.001	24.489	0.336	0.336	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.001	0.006	20.655	-0.293	-0.293	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.050	0.004	23.829	-0.161	-0.161	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.026	0.013	16.771	-0.307	-0.307	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.719	-0.814	20.642	13.736	13.736	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.007	0.011	22.882	-0.208	-0.208	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.033	0.016	24.614	-0.246	-0.246	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.860	0.940	18.931	-14.723	-14.723	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.028	-0.036	23.508	-0.572	-0.572	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.072	-0.042	25.595	-0.412	-0.412	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.023	-0.011	24.586	-0.195	-0.195	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.018	0.010	24.631	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.040	-0.012	18.488	0.094	0.094	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.013	18.868	0.063	0.063	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.071	-0.039	13.773	0.373	0.373	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.851	-0.908	11.565	17.451	17.451	0.000	0.000	0.000	0.000
307	A	513	HOH	0	-0.053	-0.051	11.545	-0.944	-0.944	0.000	0.000	0.000	0.000
308	A	519	HOH	0	0.000	-0.028	28.747	0.164	0.164	0.000	0.000	0.000	0.000
309	A	526	HOH	0	-0.031	-0.019	21.352	-0.168	-0.168	0.000	0.000	0.000	0.000
310	A	531	HOH	0	-0.010	-0.022	21.568	-0.165	-0.165	0.000	0.000	0.000	0.000
311	A	532	HOH	0	-0.007	-0.029	16.008	0.336	0.336	0.000	0.000	0.000	0.000
312	A	537	HOH	0	-0.019	-0.026	27.147	-0.173	-0.173	0.000	0.000	0.000	0.000
313	A	538	HOH	0	-0.020	-0.016	44.242	0.071	0.071	0.000	0.000	0.000	0.000
314	A	543	HOH	0	-0.059	-0.052	23.131	0.042	0.042	0.000	0.000	0.000	0.000
315	A	545	HOH	0	0.020	0.001	36.368	0.024	0.024	0.000	0.000	0.000	0.000
316	A	546	HOH	0	-0.006	-0.013	22.768	0.052	0.052	0.000	0.000	0.000	0.000
317	A	548	HOH	0	-0.005	-0.006	25.427	-0.099	-0.099	0.000	0.000	0.000	0.000
318	A	550	HOH	0	-0.041	-0.049	23.670	-0.056	-0.056	0.000	0.000	0.000	0.000
319	A	551	HOH	0	0.021	0.005	25.283	0.156	0.156	0.000	0.000	0.000	0.000
320	A	556	HOH	0	0.001	-0.019	42.332	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	558	HOH	0	-0.050	-0.050	24.680	-0.136	-0.136	0.000	0.000	0.000	0.000
322	A	562	HOH	0	-0.020	-0.018	48.228	-0.032	-0.032	0.000	0.000	0.000	0.000
323	A	564	HOH	0	-0.040	-0.031	22.120	0.124	0.124	0.000	0.000	0.000	0.000
324	A	566	HOH	0	-0.006	-0.005	48.916	0.037	0.037	0.000	0.000	0.000	0.000
325	A	567	HOH	0	-0.058	-0.056	9.489	-0.562	-0.562	0.000	0.000	0.000	0.000
326	A	569	HOH	0	0.003	-0.003	49.752	0.000	0.000	0.000	0.000	0.000	0.000
327	A	571	HOH	0	-0.009	-0.011	20.452	-0.094	-0.094	0.000	0.000	0.000	0.000
328	A	575	HOH	0	-0.002	-0.009	28.997	0.178	0.178	0.000	0.000	0.000	0.000
329	A	578	HOH	0	-0.006	-0.005	34.787	-0.085	-0.085	0.000	0.000	0.000	0.000
330	A	580	HOH	0	-0.032	-0.040	42.181	0.084	0.084	0.000	0.000	0.000	0.000
331	A	584	HOH	0	-0.039	-0.037	3.636	-0.720	-0.650	0.001	-0.029	-0.043	0.000
332	A	585	HOH	0	-0.030	-0.024	22.286	-0.067	-0.067	0.000	0.000	0.000	0.000
333	A	586	HOH	0	-0.014	-0.017	27.064	-0.178	-0.178	0.000	0.000	0.000	0.000
334	A	588	HOH	0	-0.004	-0.008	23.901	0.107	0.107	0.000	0.000	0.000	0.000
335	A	589	HOH	0	-0.019	-0.024	37.147	-0.113	-0.113	0.000	0.000	0.000	0.000
336	A	590	HOH	0	-0.030	-0.023	19.055	0.230	0.230	0.000	0.000	0.000	0.000
337	A	592	HOH	0	0.001	-0.001	4.591	-0.322	-0.288	0.000	-0.003	-0.031	0.000
338	A	595	HOH	0	-0.025	-0.022	10.100	-0.506	-0.506	0.000	0.000	0.000	0.000
339	A	596	HOH	0	-0.040	-0.033	47.220	-0.008	-0.008	0.000	0.000	0.000	0.000
340	A	599	HOH	0	-0.045	-0.040	42.871	0.001	0.001	0.000	0.000	0.000	0.000
341	A	602	HOH	0	-0.013	-0.016	17.453	-0.218	-0.218	0.000	0.000	0.000	0.000
342	A	604	HOH	0	-0.037	-0.032	40.311	0.087	0.087	0.000	0.000	0.000	0.000
343	A	606	HOH	0	-0.021	-0.019	18.677	-0.295	-0.295	0.000	0.000	0.000	0.000
344	A	610	HOH	0	-0.023	-0.037	22.573	0.043	0.043	0.000	0.000	0.000	0.000
345	A	614	HOH	0	-0.010	-0.025	10.951	-0.352	-0.352	0.000	0.000	0.000	0.000
346	A	617	HOH	0	-0.063	-0.046	19.580	-0.244	-0.244	0.000	0.000	0.000	0.000
347	A	621	HOH	0	-0.006	-0.007	22.983	-0.202	-0.202	0.000	0.000	0.000	0.000
348	A	622	HOH	0	-0.016	-0.012	22.379	-0.092	-0.092	0.000	0.000	0.000	0.000
349	A	623	HOH	0	-0.017	-0.013	41.650	0.069	0.069	0.000	0.000	0.000	0.000
350	A	629	HOH	0	-0.062	-0.056	44.539	0.012	0.012	0.000	0.000	0.000	0.000
351	A	630	HOH	0	-0.049	-0.037	23.549	-0.138	-0.138	0.000	0.000	0.000	0.000
352	A	634	HOH	0	-0.011	-0.010	43.358	0.023	0.023	0.000	0.000	0.000	0.000
353	A	637	HOH	0	-0.023	-0.046	28.589	0.133	0.133	0.000	0.000	0.000	0.000
354	A	640	HOH	0	0.023	0.001	8.707	0.110	0.110	0.000	0.000	0.000	0.000
355	A	644	HOH	0	-0.009	-0.016	23.357	0.001	0.001	0.000	0.000	0.000	0.000
356	A	645	HOH	0	-0.008	-0.006	11.478	-0.445	-0.445	0.000	0.000	0.000	0.000
357	A	650	HOH	0	0.000	-0.005	19.209	0.460	0.460	0.000	0.000	0.000	0.000
358	A	655	HOH	0	-0.006	-0.010	33.217	0.096	0.096	0.000	0.000	0.000	0.000
359	A	656	HOH	0	0.033	0.020	9.678	-0.329	-0.329	0.000	0.000	0.000	0.000
360	A	657	HOH	0	-0.013	-0.022	21.055	0.094	0.094	0.000	0.000	0.000	0.000
361	A	658	HOH	0	-0.027	-0.027	32.090	-0.097	-0.097	0.000	0.000	0.000	0.000
362	A	664	HOH	0	-0.043	-0.041	20.125	-0.018	-0.018	0.000	0.000	0.000	0.000
363	A	666	HOH	0	0.023	0.015	24.317	0.108	0.108	0.000	0.000	0.000	0.000
364	A	678	HOH	0	-0.009	-0.010	29.928	0.133	0.133	0.000	0.000	0.000	0.000
365	A	681	HOH	0	0.000	-0.007	19.007	0.321	0.321	0.000	0.000	0.000	0.000
366	A	684	HOH	0	-0.014	-0.010	23.763	-0.036	-0.036	0.000	0.000	0.000	0.000
367	A	685	HOH	0	-0.007	-0.034	21.932	-0.234	-0.234	0.000	0.000	0.000	0.000
368	A	686	HOH	0	0.020	0.019	44.423	0.078	0.078	0.000	0.000	0.000	0.000
369	A	687	HOH	0	0.056	0.032	25.576	0.088	0.088	0.000	0.000	0.000	0.000
370	A	688	HOH	0	0.009	0.003	40.510	-0.030	-0.030	0.000	0.000	0.000	0.000
371	A	690	HOH	0	0.007	0.002	21.706	0.204	0.204	0.000	0.000	0.000	0.000
372	A	700	HOH	0	0.034	0.020	38.119	0.035	0.035	0.000	0.000	0.000	0.000
373	A	702	HOH	0	0.023	0.009	28.887	0.025	0.025	0.000	0.000	0.000	0.000
374	A	703	HOH	0	-0.006	-0.003	22.190	0.262	0.262	0.000	0.000	0.000	0.000
375	A	704	HOH	0	0.001	-0.011	37.272	0.015	0.015	0.000	0.000	0.000	0.000
376	A	712	HOH	0	0.058	0.035	39.542	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	719	HOH	0	-0.007	-0.007	22.684	-0.052	-0.052	0.000	0.000	0.000	0.000
378	A	723	HOH	0	-0.023	-0.018	18.958	0.117	0.117	0.000	0.000	0.000	0.000
379	A	726	HOH	0	-0.013	-0.015	36.416	-0.107	-0.107	0.000	0.000	0.000	0.000
380	A	799	HOH	0	-0.027	-0.028	21.832	0.346	0.346	0.000	0.000	0.000	0.000
381	A	801	HOH	0	0.022	0.012	24.208	0.226	0.226	0.000	0.000	0.000	0.000
382	A	829	HOH	0	-0.025	-0.015	38.795	0.069	0.069	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #383(A:401:S7W )