FMO DATABASE

FMODB ID: R1728

Calculation Name: 7ABU-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1'-[2-[4-(trifluoromethyl)phenyl]ethyl]spiro[1~{h}-3,1-benzoxazine-4,4'-piperidine]-2-one

ligand 3-letter code: R6Q

PDB ID: 7ABU

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	397
LigandCharge	R6Q=1
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4773001.274116
FMO2-HF: Nuclear repulsion	4642727.484252
FMO2-HF: Total energy	-130273.789864
FMO2-MP2: Total energy	-130639.311051

3D Structure

Snapshot

Ligand structure

R6Q

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.
-135.276	-120.113	13.744	-8.567	-20.339	-0.023

Interactive mode: IFIE and PIEDA for fragment #397(A:401:R6Q )

Summations of interaction energy for fragment #397(A:401:R6Q )

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.
-135.276	-120.113	13.744	-8.567	-20.339	0.023

Interaction energy analysis for fragmet #397(A:401:R6Q )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.024 / q_NPA : 1.008

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	-0.015	-0.021	4.109	-2.260	-1.950	0.000	-0.041	-0.269	0.000
2	A	2	GLY	0	-0.030	0.001	5.910	2.501	2.501	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.011	0.000	7.657	-2.248	-2.248	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.922	0.950	9.987	19.678	19.678	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.842	0.924	13.222	14.826	14.826	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.040	-0.009	11.135	0.351	0.351	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.021	0.021	15.169	-0.016	-0.016	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.002	-0.004	14.223	-0.822	-0.822	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.013	0.003	16.865	0.697	0.697	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.029	-0.004	19.863	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.039	0.037	23.377	0.465	0.465	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.874	0.930	21.664	13.547	13.547	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.032	0.022	24.254	0.439	0.439	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.846	-0.907	25.907	-10.950	-10.950	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.064	-0.019	29.343	0.392	0.392	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.048	-0.026	29.450	0.271	0.271	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.049	0.020	30.743	0.121	0.121	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.010	-0.004	33.374	0.134	0.134	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.020	-0.009	36.946	-0.147	-0.147	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.001	-0.008	39.051	0.135	0.135	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.008	41.569	-0.062	-0.062	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.051	-0.008	44.844	0.138	0.138	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.009	0.011	47.121	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.011	49.013	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.039	0.003	43.096	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.018	0.012	41.370	0.059	0.059	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.011	37.834	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.049	-0.027	34.402	0.032	0.032	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.015	0.003	35.647	0.091	0.091	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.001	0.001	29.178	-0.158	-0.158	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.003	-0.011	33.335	0.131	0.131	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.014	0.011	29.499	-0.278	-0.278	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.735	-0.828	33.458	-8.523	-8.523	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.856	-0.902	35.835	-7.229	-7.229	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.005	0.004	36.663	0.246	0.246	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.005	-0.005	36.459	-0.249	-0.249	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.038	-0.026	33.762	0.221	0.221	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.008	-0.004	35.444	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.036	0.017	35.149	0.094	0.094	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.853	0.905	37.504	7.032	7.032	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.053	-0.041	37.443	0.270	0.270	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.024	0.007	41.195	0.106	0.106	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.072	-0.041	42.800	0.145	0.145	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.021	44.878	0.182	0.182	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.004	-0.017	46.760	-0.061	-0.061	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.015	-0.030	46.369	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.954	-0.963	47.948	-5.490	-5.490	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.783	-0.878	48.486	-5.877	-5.877	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.028	-0.009	41.536	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.019	0.004	45.403	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.068	-0.045	47.307	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.022	0.045	44.907	0.112	0.112	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.005	-0.012	47.343	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.010	-0.032	42.383	0.068	0.068	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.803	-0.901	45.469	-6.248	-6.248	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.821	-0.892	48.836	-5.440	-5.440	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.046	-0.031	48.123	0.062	0.062	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.029	-0.019	45.899	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.005	0.012	49.555	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.872	0.943	52.827	5.282	5.282	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.955	48.811	6.028	6.028	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.017	0.000	51.486	0.039	0.039	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.053	0.019	48.671	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.026	0.046	48.914	-0.149	-0.149	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.013	-0.008	50.461	0.047	0.047	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.022	0.020	44.615	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.005	0.015	46.515	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.035	0.022	40.730	-0.144	-0.144	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.020	-0.004	42.021	0.208	0.208	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.058	0.024	38.945	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.023	0.014	39.040	0.042	0.042	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.019	-0.022	39.579	0.113	0.113	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.020	-0.001	42.452	0.197	0.197	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.032	-0.013	43.624	-0.167	-0.167	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.005	0.001	40.080	0.027	0.027	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.899	0.959	44.772	6.123	6.123	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.003	0.007	44.504	-0.083	-0.083	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.038	-0.023	45.974	0.188	0.188	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.005	46.575	0.109	0.109	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.029	-0.009	44.200	-0.112	-0.112	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.004	0.015	42.604	0.103	0.103	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.010	0.012	41.642	-0.159	-0.159	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.032	0.030	34.989	0.075	0.075	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.013	-0.003	35.670	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.013	-0.009	36.286	0.214	0.214	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.005	0.009	34.042	-0.060	-0.060	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.019	37.458	0.192	0.192	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.892	0.952	36.445	7.399	7.399	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.004	-0.017	39.594	0.235	0.235	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.844	0.927	40.856	6.808	6.808	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.023	0.008	40.687	0.183	0.183	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.867	-0.930	43.496	-6.630	-6.630	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.031	-0.018	41.274	0.017	0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.002	37.965	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.017	0.015	33.442	0.102	0.102	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.005	0.010	35.445	-0.193	-0.193	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.876	0.935	31.419	8.758	8.758	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.012	0.028	30.773	-0.293	-0.293	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.007	0.015	25.865	-0.048	-0.048	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.876	0.906	22.645	12.337	12.337	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.058	-0.052	24.811	-0.428	-0.428	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.898	0.928	20.620	12.245	12.245	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.011	0.015	25.312	-0.207	-0.207	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.017	20.843	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.843	0.908	24.165	8.997	8.997	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.038	-0.012	19.832	-0.146	-0.146	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.044	0.017	19.808	0.619	0.619	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.019	0.011	20.194	-0.398	-0.398	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.042	0.013	17.814	-0.198	-0.198	0.000	0.000	0.000	0.000
110	A	110	GLN	0	0.009	0.016	15.795	-0.403	-0.403	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.006	-0.019	13.479	0.556	0.556	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.007	16.586	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.024	0.020	18.121	-0.252	-0.252	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.007	0.008	20.140	0.416	0.416	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.006	0.014	23.907	-0.255	-0.255	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.026	0.030	26.369	0.393	0.393	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.025	-0.007	29.243	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.037	0.000	32.543	0.211	0.211	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.002	-0.003	36.236	0.022	0.022	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.030	0.014	35.969	0.092	0.092	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.069	-0.020	34.982	-0.134	-0.134	0.000	0.000	0.000	0.000
122	A	122	PRO	0	0.007	-0.018	29.567	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.067	-0.017	30.928	0.105	0.105	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.031	0.002	27.085	-0.105	-0.105	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.013	21.880	0.170	0.170	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.003	0.008	21.414	-0.305	-0.305	0.000	0.000	0.000	0.000
127	A	127	GLN	0	0.017	0.013	14.619	0.606	0.606	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.032	0.008	19.222	0.359	0.359	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.040	0.018	17.900	-0.587	-0.587	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.008	0.033	19.513	0.597	0.597	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.727	0.822	20.169	11.413	11.413	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.038	0.014	21.870	0.218	0.218	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.058	-0.004	24.242	0.061	0.061	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.002	-0.018	25.818	0.324	0.324	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.008	-0.003	27.220	0.146	0.146	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.022	-0.014	24.141	-0.392	-0.392	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.916	0.955	24.462	10.947	10.947	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.018	24.937	-0.442	-0.442	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.009	-0.009	26.992	0.171	0.171	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.012	-0.004	27.518	-0.168	-0.168	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.077	0.058	32.279	0.190	0.190	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.027	0.010	35.950	-0.149	-0.149	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.053	0.026	38.536	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.039	-0.032	32.750	-0.130	-0.130	0.000	0.000	0.000	0.000
145	A	145	CYS	0	-0.053	-0.004	33.297	-0.212	-0.212	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.059	0.015	33.616	0.111	0.111	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.042	-0.018	29.345	-0.163	-0.163	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.008	-0.010	26.689	0.055	0.055	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.020	-0.023	23.769	-0.292	-0.292	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.030	-0.028	20.898	0.249	0.249	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.022	-0.003	15.858	-1.165	-1.165	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.038	-0.005	16.855	0.685	0.685	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.928	-0.959	14.371	-17.479	-17.479	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.059	0.005	15.660	1.086	1.086	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.792	-0.874	17.126	-12.688	-12.688	0.000	0.000	0.000	0.000
156	A	156	CYS	0	0.013	0.053	20.111	0.912	0.912	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.024	0.023	20.275	-0.643	-0.643	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.030	-0.024	20.051	0.671	0.671	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.032	-0.004	21.817	-0.335	-0.335	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.022	0.007	21.818	0.029	0.029	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	0.016	24.111	0.195	0.195	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.030	0.034	26.349	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.032	0.021	29.753	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.008	0.003	31.180	0.406	0.406	0.000	0.000	0.000	0.000
165	A	165	MET	0	0.015	0.018	33.679	0.284	0.284	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.863	-0.915	33.489	-8.605	-8.605	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.025	-0.004	33.270	0.253	0.253	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.017	-0.003	36.140	-0.071	-0.071	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.028	34.147	0.061	0.061	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.019	0.022	34.172	-0.151	-0.151	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.041	-0.003	29.559	-0.277	-0.277	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.045	-0.039	28.906	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.036	0.013	29.565	-0.164	-0.164	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.027	-0.002	30.412	0.134	0.134	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	0.001	30.568	0.053	0.053	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.728	-0.831	27.786	-9.155	-9.155	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	-0.010	27.342	0.264	0.264	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.946	-0.938	30.388	-8.418	-8.418	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.013	0.008	32.338	0.277	0.277	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.029	-0.026	31.978	0.384	0.384	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.030	-0.001	31.249	-0.286	-0.286	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.048	-0.009	25.147	-0.042	-0.042	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.059	0.022	29.365	0.072	0.072	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.023	-0.007	30.933	0.111	0.111	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.028	0.006	30.684	0.215	0.215	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.044	0.024	35.502	0.012	0.012	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.722	-0.809	38.161	-7.168	-7.168	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.895	0.951	39.482	6.611	6.611	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.003	0.005	41.299	-0.189	-0.189	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.029	-0.001	42.135	0.177	0.177	0.000	0.000	0.000	0.000
191	A	191	ALA	0	-0.027	-0.005	41.914	-0.144	-0.144	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.005	0.005	37.508	-0.051	-0.051	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.007	0.004	36.851	-0.087	-0.087	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.016	0.017	31.296	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.013	0.007	32.101	0.156	0.156	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.004	-0.007	28.784	-0.057	-0.057	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.788	-0.859	24.992	-10.583	-10.583	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.025	-0.031	24.308	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.022	-0.013	19.257	-0.268	-0.268	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.021	-0.003	16.194	0.126	0.126	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.016	-0.025	16.435	-0.745	-0.745	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.032	0.011	11.947	-0.654	-0.654	0.000	0.000	0.000	0.000
203	A	203	ASN	0	0.004	-0.001	11.914	-1.284	-1.284	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.002	0.024	12.137	-1.061	-1.061	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.006	-0.001	11.861	-0.868	-0.868	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.011	0.013	7.929	-1.308	-1.308	0.000	0.000	0.000	0.000
207	A	207	TRP	0	-0.022	-0.017	8.093	-1.958	-1.958	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.005	0.001	10.323	-1.153	-1.153	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.009	-0.034	6.101	-0.623	-0.623	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.012	0.005	6.037	-3.132	-3.132	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.011	-0.002	7.074	-2.575	-2.575	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.020	0.002	8.314	-0.876	-0.876	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.044	-0.016	2.360	-3.540	-2.369	0.635	-0.283	-1.523	-0.004
214	A	214	ASN	0	-0.044	-0.028	5.865	-6.534	-6.534	0.000	0.000	0.000	0.000
215	A	215	GLY	0	0.010	0.024	7.827	2.112	2.112	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.841	-0.914	10.432	-17.506	-17.506	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.960	0.953	12.662	19.246	19.246	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.072	-0.042	14.396	1.107	1.107	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.024	0.014	12.138	0.970	0.970	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.014	0.032	12.444	0.426	0.426	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.010	-0.005	16.696	0.485	0.485	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.927	0.961	19.066	12.045	12.045	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.026	0.001	20.709	0.455	0.455	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.065	0.000	18.098	-0.448	-0.448	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.032	-0.033	19.399	0.469	0.469	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.020	0.009	20.525	-0.107	-0.107	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.041	0.022	17.873	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.011	-0.006	21.308	-0.070	-0.070	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.815	-0.865	24.413	-10.034	-10.034	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.027	0.012	19.517	0.030	0.030	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	0.001	21.900	-0.181	-0.181	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.033	0.000	24.120	0.226	0.226	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.008	-0.003	24.473	0.213	0.213	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.019	0.004	22.390	0.025	0.025	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.020	0.007	24.232	0.147	0.147	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.902	0.970	27.415	9.040	9.040	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.028	-0.026	25.270	0.239	0.239	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.039	-0.008	25.982	-0.118	-0.118	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.017	-0.004	18.846	-0.511	-0.511	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.837	-0.877	20.303	-10.119	-10.119	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.025	0.000	21.200	-0.356	-0.356	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	-0.002	15.231	-0.286	-0.286	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.053	0.017	18.445	0.341	0.341	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.034	-0.005	16.033	-0.198	-0.198	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.819	-0.890	16.085	-11.985	-11.985	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.010	0.001	14.202	-0.760	-0.760	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.017	-0.005	12.470	-0.839	-0.839	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.830	-0.900	11.423	-14.429	-14.429	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.007	0.001	9.698	-0.947	-0.947	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.044	-0.015	7.830	-1.196	-1.196	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.031	0.022	7.013	-0.954	-0.954	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.018	-0.022	3.649	-1.176	-0.844	0.009	-0.086	-0.254	0.000
253	A	253	LEU	0	-0.006	0.009	2.588	-4.083	-1.841	2.211	-1.632	-2.821	0.014
254	A	254	SER	0	-0.022	-0.011	3.587	-1.704	-1.608	0.010	0.075	-0.180	0.001
255	A	255	ALA	0	-0.019	-0.006	5.784	-0.388	-0.388	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.068	-0.026	2.624	-6.472	-3.344	3.969	-1.796	-5.302	0.017
257	A	257	THR	0	-0.027	-0.037	4.639	-1.568	-1.402	-0.001	-0.011	-0.155	0.000
258	A	258	GLY	0	-0.004	0.015	6.859	0.838	0.838	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.012	0.011	8.828	1.575	1.575	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.061	0.053	9.822	-0.378	-0.378	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.060	0.023	9.991	0.142	0.142	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.009	-0.009	12.189	0.226	0.226	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.745	-0.823	14.383	-14.079	-14.079	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.031	0.005	10.084	0.438	0.438	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.029	14.027	0.352	0.352	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.031	0.030	16.706	0.534	0.534	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.017	-0.016	16.078	0.285	0.285	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.012	0.003	16.329	0.299	0.299	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.859	0.920	18.497	10.917	10.917	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.772	-0.859	21.553	-10.510	-10.510	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.044	-0.017	17.605	0.289	0.289	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.047	-0.016	21.528	0.344	0.344	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.079	-0.032	24.111	0.434	0.434	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.042	-0.005	24.992	0.739	0.739	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.039	0.031	25.236	0.218	0.218	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.005	-0.008	19.153	-0.259	-0.259	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.087	-0.037	23.954	0.075	0.075	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.034	0.023	26.590	0.077	0.077	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.841	0.941	21.740	12.211	12.211	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.006	-0.012	19.734	0.112	0.112	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.015	0.007	14.350	-0.408	-0.408	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.013	0.012	10.403	0.078	0.078	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.030	-0.001	14.703	0.296	0.296	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.046	-0.031	17.894	0.531	0.531	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.009	-0.003	19.720	-0.226	-0.226	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.032	-0.009	21.247	0.526	0.526	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.011	-0.010	17.927	-0.753	-0.753	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.764	-0.816	15.222	-13.992	-13.992	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.723	-0.813	15.257	-13.469	-13.469	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.739	-0.830	15.935	-12.497	-12.497	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.030	-0.007	10.338	-0.440	-0.440	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.006	0.008	10.771	-0.127	-0.127	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.054	0.003	7.239	-1.382	-1.382	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.021	0.011	5.860	-1.572	-1.572	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.708	-0.793	7.094	-19.592	-19.592	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.009	0.012	4.122	-2.162	-2.050	0.000	-0.014	-0.097	0.000
297	A	297	VAL	0	0.011	0.017	2.461	-7.005	-4.712	3.086	-2.087	-3.291	0.024
298	A	298	ARG	1	0.885	0.943	3.412	14.654	14.688	0.023	0.272	-0.329	0.001
299	A	299	GLN	0	-0.006	-0.021	6.875	-2.911	-2.911	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.057	-0.028	3.263	-2.350	-1.085	0.156	-0.323	-1.098	0.001
301	A	301	SER	0	-0.080	-0.057	2.409	-29.583	-25.901	3.645	-2.655	-4.673	-0.031
302	A	302	GLY	0	-0.012	0.011	3.708	0.613	0.814	0.001	0.035	-0.236	0.000
303	A	303	VAL	0	-0.043	-0.023	6.815	2.512	2.512	0.000	0.000	0.000	0.000
304	A	304	THR	0	-0.028	-0.009	9.360	1.013	1.013	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.052	-0.035	12.778	0.203	0.203	0.000	0.000	0.000	0.000
306	A	306	GLN	-1	-0.871	-0.924	16.485	-13.702	-13.702	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.006	-0.020	17.749	-0.223	-0.223	0.000	0.000	0.000	0.000
308	A	504	HOH	0	-0.050	-0.045	27.276	0.116	0.116	0.000	0.000	0.000	0.000
309	A	507	HOH	0	-0.029	-0.026	22.349	0.169	0.169	0.000	0.000	0.000	0.000
310	A	508	HOH	0	-0.049	-0.046	30.491	0.076	0.076	0.000	0.000	0.000	0.000
311	A	509	HOH	0	-0.039	-0.032	49.811	-0.039	-0.039	0.000	0.000	0.000	0.000
312	A	510	HOH	0	-0.034	-0.028	49.661	0.017	0.017	0.000	0.000	0.000	0.000
313	A	514	HOH	0	-0.052	-0.053	18.972	-0.302	-0.302	0.000	0.000	0.000	0.000
314	A	515	HOH	0	-0.007	-0.019	47.834	0.024	0.024	0.000	0.000	0.000	0.000
315	A	516	HOH	0	-0.032	-0.037	43.232	0.070	0.070	0.000	0.000	0.000	0.000
316	A	518	HOH	0	-0.017	-0.026	33.425	0.015	0.015	0.000	0.000	0.000	0.000
317	A	519	HOH	0	0.001	-0.006	27.195	-0.118	-0.118	0.000	0.000	0.000	0.000
318	A	520	HOH	0	-0.005	-0.025	28.853	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	521	HOH	0	-0.028	-0.023	28.500	-0.085	-0.085	0.000	0.000	0.000	0.000
320	A	523	HOH	0	-0.013	-0.025	34.784	0.018	0.018	0.000	0.000	0.000	0.000
321	A	529	HOH	0	0.027	-0.001	53.432	-0.044	-0.044	0.000	0.000	0.000	0.000
322	A	531	HOH	0	-0.005	-0.008	45.597	0.059	0.059	0.000	0.000	0.000	0.000
323	A	533	HOH	0	-0.032	-0.034	34.762	-0.070	-0.070	0.000	0.000	0.000	0.000
324	A	535	HOH	0	-0.008	-0.009	23.197	0.168	0.168	0.000	0.000	0.000	0.000
325	A	536	HOH	0	-0.033	-0.025	32.540	-0.027	-0.027	0.000	0.000	0.000	0.000
326	A	537	HOH	0	-0.045	-0.035	19.771	0.165	0.165	0.000	0.000	0.000	0.000
327	A	544	HOH	0	-0.040	-0.031	34.377	0.059	0.059	0.000	0.000	0.000	0.000
328	A	545	HOH	0	-0.002	-0.006	11.969	-0.167	-0.167	0.000	0.000	0.000	0.000
329	A	547	HOH	0	-0.059	-0.054	19.450	0.013	0.013	0.000	0.000	0.000	0.000
330	A	551	HOH	0	-0.038	-0.029	21.700	-0.030	-0.030	0.000	0.000	0.000	0.000
331	A	552	HOH	0	-0.021	-0.018	50.155	0.066	0.066	0.000	0.000	0.000	0.000
332	A	554	HOH	0	-0.009	-0.006	30.705	0.139	0.139	0.000	0.000	0.000	0.000
333	A	555	HOH	0	-0.029	-0.028	19.428	0.273	0.273	0.000	0.000	0.000	0.000
334	A	559	HOH	0	-0.048	-0.038	29.989	0.045	0.045	0.000	0.000	0.000	0.000
335	A	560	HOH	0	-0.005	-0.001	33.847	0.060	0.060	0.000	0.000	0.000	0.000
336	A	562	HOH	0	0.013	0.005	46.682	-0.011	-0.011	0.000	0.000	0.000	0.000
337	A	563	HOH	0	0.016	0.003	49.112	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	564	HOH	0	-0.027	-0.036	14.060	-0.388	-0.388	0.000	0.000	0.000	0.000
339	A	570	HOH	0	-0.025	-0.022	39.437	0.040	0.040	0.000	0.000	0.000	0.000
340	A	571	HOH	0	-0.014	-0.010	18.537	0.255	0.255	0.000	0.000	0.000	0.000
341	A	573	HOH	0	-0.049	-0.034	9.159	0.375	0.375	0.000	0.000	0.000	0.000
342	A	576	HOH	0	-0.029	-0.026	14.447	-0.264	-0.264	0.000	0.000	0.000	0.000
343	A	578	HOH	0	-0.041	-0.048	22.017	0.173	0.173	0.000	0.000	0.000	0.000
344	A	579	HOH	0	-0.048	-0.035	4.306	-4.164	-4.033	0.000	-0.021	-0.111	0.000
345	A	581	HOH	0	-0.014	-0.017	24.418	0.198	0.198	0.000	0.000	0.000	0.000
346	A	583	HOH	0	-0.059	-0.052	28.994	0.006	0.006	0.000	0.000	0.000	0.000
347	A	588	HOH	0	-0.015	-0.017	30.920	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	590	HOH	0	0.025	0.006	26.114	0.078	0.078	0.000	0.000	0.000	0.000
349	A	591	HOH	0	-0.034	-0.026	51.192	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	594	HOH	0	-0.003	-0.009	34.273	-0.079	-0.079	0.000	0.000	0.000	0.000
351	A	596	HOH	0	0.039	0.016	20.203	0.138	0.138	0.000	0.000	0.000	0.000
352	A	598	HOH	0	-0.019	-0.014	17.840	0.161	0.161	0.000	0.000	0.000	0.000
353	A	599	HOH	0	-0.027	-0.027	22.368	0.051	0.051	0.000	0.000	0.000	0.000
354	A	600	HOH	0	-0.023	-0.037	12.946	-0.106	-0.106	0.000	0.000	0.000	0.000
355	A	601	HOH	0	0.009	0.000	44.125	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	603	HOH	0	-0.056	-0.039	31.671	-0.006	-0.006	0.000	0.000	0.000	0.000
357	A	604	HOH	0	-0.007	-0.004	35.794	-0.030	-0.030	0.000	0.000	0.000	0.000
358	A	606	HOH	0	0.007	-0.001	36.627	0.041	0.041	0.000	0.000	0.000	0.000
359	A	608	HOH	0	-0.026	-0.048	12.637	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	609	HOH	0	-0.037	-0.037	24.704	0.151	0.151	0.000	0.000	0.000	0.000
361	A	611	HOH	0	0.005	0.002	10.838	-0.213	-0.213	0.000	0.000	0.000	0.000
362	A	613	HOH	0	-0.016	-0.026	29.307	0.012	0.012	0.000	0.000	0.000	0.000
363	A	614	HOH	0	-0.007	-0.006	13.134	-0.603	-0.603	0.000	0.000	0.000	0.000
364	A	618	HOH	0	0.007	-0.002	37.772	0.012	0.012	0.000	0.000	0.000	0.000
365	A	619	HOH	0	-0.029	-0.016	41.464	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	623	HOH	0	-0.020	-0.025	27.462	0.137	0.137	0.000	0.000	0.000	0.000
367	A	627	HOH	0	-0.063	-0.051	13.933	0.030	0.030	0.000	0.000	0.000	0.000
368	A	628	HOH	0	-0.019	-0.021	11.308	0.118	0.118	0.000	0.000	0.000	0.000
369	A	631	HOH	0	0.033	0.011	38.745	-0.064	-0.064	0.000	0.000	0.000	0.000
370	A	632	HOH	0	-0.011	-0.032	39.216	0.060	0.060	0.000	0.000	0.000	0.000
371	A	637	HOH	0	-0.018	-0.025	21.645	0.274	0.274	0.000	0.000	0.000	0.000
372	A	638	HOH	0	-0.039	-0.037	37.824	0.036	0.036	0.000	0.000	0.000	0.000
373	A	640	HOH	0	0.012	0.005	17.841	0.175	0.175	0.000	0.000	0.000	0.000
374	A	641	HOH	0	-0.001	-0.005	35.919	-0.079	-0.079	0.000	0.000	0.000	0.000
375	A	643	HOH	0	-0.003	-0.009	10.078	-0.488	-0.488	0.000	0.000	0.000	0.000
376	A	646	HOH	0	0.031	0.019	45.843	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	648	HOH	0	-0.019	-0.013	51.850	-0.039	-0.039	0.000	0.000	0.000	0.000
378	A	649	HOH	0	-0.039	-0.033	26.631	-0.032	-0.032	0.000	0.000	0.000	0.000
379	A	650	HOH	0	-0.029	-0.027	15.722	-0.302	-0.302	0.000	0.000	0.000	0.000
380	A	651	HOH	0	0.055	0.026	16.016	-0.067	-0.067	0.000	0.000	0.000	0.000
381	A	653	HOH	0	0.027	0.016	25.701	-0.133	-0.133	0.000	0.000	0.000	0.000
382	A	663	HOH	0	0.002	-0.003	38.246	-0.053	-0.053	0.000	0.000	0.000	0.000
383	A	664	HOH	0	-0.025	-0.037	46.515	-0.049	-0.049	0.000	0.000	0.000	0.000
384	A	669	HOH	0	0.008	0.001	17.413	-0.188	-0.188	0.000	0.000	0.000	0.000
385	A	673	HOH	0	0.029	0.020	52.433	-0.037	-0.037	0.000	0.000	0.000	0.000
386	A	677	HOH	0	0.003	-0.002	47.383	-0.031	-0.031	0.000	0.000	0.000	0.000
387	A	682	HOH	0	0.008	0.003	22.738	0.057	0.057	0.000	0.000	0.000	0.000
388	A	687	HOH	0	0.008	0.000	14.751	-0.207	-0.207	0.000	0.000	0.000	0.000
389	A	688	HOH	0	-0.015	-0.010	51.902	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	690	HOH	0	0.010	0.002	14.677	0.311	0.311	0.000	0.000	0.000	0.000
391	A	693	HOH	0	0.000	-0.010	20.854	0.101	0.101	0.000	0.000	0.000	0.000
392	A	707	HOH	0	-0.016	-0.016	13.355	0.208	0.208	0.000	0.000	0.000	0.000
393	A	717	HOH	0	-0.023	-0.016	45.311	-0.052	-0.052	0.000	0.000	0.000	0.000
394	A	735	HOH	0	-0.018	-0.012	52.308	0.024	0.024	0.000	0.000	0.000	0.000
395	A	746	HOH	0	0.022	0.015	55.610	-0.044	-0.044	0.000	0.000	0.000	0.000
396	A	762	HOH	0	0.006	0.001	14.930	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #397(A:401:R6Q )