FMO DATABASE

FMODB ID: LL899

Calculation Name: 7M90-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 5-(3-{3-chloro-5-[2-(3-oxopiperazin-1-yl)ethoxy]phenyl}-2-oxo-2h-[1,3'-bipyridin]-5-yl)pyrimidine-2,4(1h,3h)-dione

ligand 3-letter code: YTS

PDB ID: 7M90

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-08-02

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-4604692.630287
FMO2-HF: Nuclear repulsion	4477553.791279
FMO2-HF: Total energy	-127138.839008
FMO2-MP2: Total energy	-127494.775045

3D Structure

Snapshot

Ligand structure

YTS

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.
-158.142	-136.266	125.070	-46.285	-100.662	-0.053

Interactive mode: IFIE and PIEDA for fragment #385(A:401:YTS )

Summations of interaction energy for fragment #385(A:401:YTS )

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.
-158.142	-136.266	125.07	-46.285	-100.662	0.053

Interaction energy analysis for fragmet #385(A:401:YTS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.071

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	0.029	0.013	34.115	-0.001	-0.001	0.000	0.000	0.000	0.000
2	A	2	GLY	0	-0.023	-0.003	30.555	-0.005	-0.005	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.036	0.019	25.311	0.011	0.011	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.914	0.947	22.584	0.003	0.003	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.885	0.939	17.029	-0.145	-0.145	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.014	0.026	20.374	-0.029	-0.029	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.006	0.004	17.767	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	PHE	0	0.027	0.010	19.775	-0.031	-0.031	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.026	0.006	20.552	0.009	0.009	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.013	-0.008	17.979	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.041	0.026	19.636	0.026	0.026	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.860	0.909	21.979	-0.216	-0.216	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.015	0.012	15.902	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.791	-0.862	17.088	0.251	0.251	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.087	-0.035	17.526	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.007	-0.001	17.513	-0.038	-0.038	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.042	0.019	11.261	0.033	0.033	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.001	0.003	12.160	-0.104	-0.104	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.009	0.000	7.865	0.121	0.121	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.001	-0.007	7.992	-0.064	-0.064	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.010	-0.013	7.149	0.041	0.041	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.033	-0.015	7.200	-0.249	-0.249	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.005	0.005	7.602	-0.227	-0.227	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.010	-0.008	5.907	0.274	0.274	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.047	0.001	2.532	-1.679	-0.396	2.310	-1.018	-2.575	0.012
26	A	26	THR	0	0.008	0.009	2.617	-4.750	-3.629	0.408	-0.500	-1.029	0.007
27	A	27	LEU	0	-0.032	-0.005	2.622	-5.617	-2.457	1.195	-1.581	-2.774	-0.012
28	A	28	ASN	0	-0.026	-0.017	4.055	-0.815	-0.573	0.001	-0.047	-0.197	0.000
29	A	29	GLY	0	0.019	0.002	7.421	0.087	0.087	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.014	-0.008	10.604	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.033	-0.016	14.111	-0.067	-0.067	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	0.000	17.057	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.775	-0.884	20.381	0.222	0.222	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.865	-0.902	22.020	0.148	0.148	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.006	-0.003	18.369	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.002	-0.008	13.207	0.031	0.031	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.011	0.006	14.323	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.020	0.011	8.947	0.051	0.051	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.049	0.030	6.018	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.837	0.902	7.017	-1.470	-1.470	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.089	-0.058	2.559	-5.413	-3.085	3.422	-1.184	-4.566	-0.004
42	A	42	VAL	0	0.039	0.017	5.665	-1.834	-1.834	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.071	-0.033	7.110	0.104	0.104	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.071	-0.027	6.404	0.581	0.581	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.008	-0.009	6.393	-0.763	-0.763	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.013	-0.002	7.185	-0.863	-0.863	0.000	0.000	0.000	0.000
47	A	47	NME	0	0.025	0.026	7.427	-0.761	-0.761	0.000	0.000	0.000	0.000
48	A	48	ACE	0	0.007	-0.012	11.088	0.064	0.064	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.056	0.010	2.837	-1.340	-1.319	3.387	-0.665	-2.743	0.006
50	A	50	LEU	0	0.039	0.020	6.106	0.661	0.661	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.052	-0.040	8.151	0.450	0.450	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.046	0.017	6.641	-0.133	-0.133	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.057	0.020	9.944	0.224	0.224	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.027	-0.038	4.593	-0.649	-0.477	0.000	-0.018	-0.154	0.000
55	A	55	GLU	-1	-0.888	-0.936	11.418	0.070	0.070	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.815	-0.891	14.943	-0.244	-0.244	0.000	0.000	0.000	0.000
57	A	57	NME	0	-0.114	0.000	13.618	-0.107	-0.107	0.000	0.000	0.000	0.000
58	A	58	ACE	0	-0.030	-0.069	14.751	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.031	0.021	15.519	0.039	0.039	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.797	0.872	17.073	0.298	0.298	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.860	0.957	11.307	0.856	0.856	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.052	0.019	17.327	0.068	0.068	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.048	0.028	17.159	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.022	0.004	17.132	0.025	0.025	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.034	-0.017	14.074	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	66	PHE	0	-0.002	0.001	11.610	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.008	0.000	11.755	0.018	0.018	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.033	0.017	11.591	0.059	0.059	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.029	-0.021	12.239	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.064	0.042	13.654	0.059	0.059	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.003	0.009	15.371	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.006	-0.008	16.305	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.009	0.005	18.749	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.007	0.004	16.109	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.026	-0.008	16.912	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.864	0.910	17.743	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.019	0.012	15.612	0.019	0.019	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.068	-0.043	18.917	-0.030	-0.030	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.007	-0.005	20.795	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.059	-0.027	17.318	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.014	0.009	17.675	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.025	-0.004	12.045	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.015	0.015	14.077	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.005	0.019	12.510	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.015	-0.008	7.036	-0.057	-0.057	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.013	0.007	8.338	0.109	0.109	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.031	-0.023	10.970	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.879	0.939	12.888	-0.315	-0.315	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.012	-0.021	12.713	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.848	0.912	17.065	-0.107	-0.107	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.016	-0.001	17.569	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.799	-0.886	20.765	0.026	0.026	0.000	0.000	0.000	0.000
93	A	93	NME	0	-0.062	0.064	22.936	0.005	0.005	0.000	0.000	0.000	0.000
94	A	93	ACE	0	-0.010	-0.113	21.722	0.003	0.003	0.000	0.000	0.000	0.000
95	A	94	ALA	0	0.020	-0.013	22.390	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	95	ASN	0	-0.041	-0.002	19.711	-0.045	-0.045	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.017	0.003	22.653	0.006	0.006	0.000	0.000	0.000	0.000
98	A	97	LYS	1	0.887	0.948	20.997	-0.142	-0.142	0.000	0.000	0.000	0.000
99	A	98	THR	0	0.007	0.017	22.897	0.034	0.034	0.000	0.000	0.000	0.000
100	A	99	PRO	0	-0.018	0.006	22.561	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.892	0.918	25.544	-0.173	-0.173	0.000	0.000	0.000	0.000
102	A	101	TYR	0	-0.036	-0.034	21.968	0.032	0.032	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.938	0.970	23.082	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	103	PHE	0	-0.010	-0.001	19.058	0.041	0.041	0.000	0.000	0.000	0.000
105	A	104	VAL	0	-0.003	-0.001	19.985	-0.041	-0.041	0.000	0.000	0.000	0.000
106	A	105	ARG	1	0.817	0.888	14.066	-0.650	-0.650	0.000	0.000	0.000	0.000
107	A	106	ILE	0	-0.011	0.007	16.656	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	107	GLN	0	0.070	0.026	19.144	0.049	0.049	0.000	0.000	0.000	0.000
109	A	108	PRO	0	-0.004	0.001	17.212	0.015	0.015	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.026	0.007	18.975	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	110	GLN	0	-0.011	0.015	20.336	-0.048	-0.048	0.000	0.000	0.000	0.000
112	A	111	THR	0	-0.048	-0.041	18.131	0.057	0.057	0.000	0.000	0.000	0.000
113	A	112	PHE	0	-0.003	0.001	12.236	0.021	0.021	0.000	0.000	0.000	0.000
114	A	113	SER	0	0.040	0.016	15.985	-0.036	-0.036	0.000	0.000	0.000	0.000
115	A	114	VAL	0	-0.019	-0.006	9.385	0.115	0.115	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.013	0.019	12.702	-0.162	-0.162	0.000	0.000	0.000	0.000
117	A	116	ALA	0	0.050	0.044	8.657	0.262	0.262	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.057	-0.013	8.966	-0.488	-0.488	0.000	0.000	0.000	0.000
119	A	118	TYR	0	0.018	0.002	5.980	0.646	0.646	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.047	-0.028	6.550	-0.340	-0.340	0.000	0.000	0.000	0.000
121	A	120	GLY	0	0.033	0.018	8.049	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	121	SER	0	-0.031	-0.008	10.389	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	122	PRO	0	-0.034	-0.045	12.182	0.038	0.038	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.035	-0.017	11.477	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	124	GLY	0	0.001	-0.003	13.293	-0.146	-0.146	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.012	-0.005	13.283	0.164	0.164	0.000	0.000	0.000	0.000
127	A	126	TYR	0	-0.005	0.009	7.743	-0.136	-0.136	0.000	0.000	0.000	0.000
128	A	127	GLN	0	0.041	0.027	14.410	0.138	0.138	0.000	0.000	0.000	0.000
129	A	128	CYS	0	-0.087	-0.027	12.506	0.015	0.015	0.000	0.000	0.000	0.000
130	A	129	ALA	0	0.048	0.030	14.607	0.024	0.024	0.000	0.000	0.000	0.000
131	A	130	MET	0	-0.009	0.028	13.465	0.063	0.063	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.718	0.827	13.955	-0.488	-0.488	0.000	0.000	0.000	0.000
133	A	132	PRO	0	0.042	0.023	15.580	0.036	0.036	0.000	0.000	0.000	0.000
134	A	133	ASN	0	-0.037	0.012	11.010	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	134	PHE	0	0.003	-0.005	11.254	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.012	-0.003	8.154	0.034	0.034	0.000	0.000	0.000	0.000
137	A	136	ILE	0	0.013	-0.003	8.881	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	137	LYS	1	0.922	0.955	8.935	-0.200	-0.200	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.029	0.031	7.348	-0.019	-0.019	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.006	-0.011	6.270	-0.843	-0.843	0.000	0.000	0.000	0.000
141	A	140	PHE	0	-0.008	-0.009	2.766	-0.882	0.692	1.130	-0.705	-1.999	0.008
142	A	141	LEU	0	0.044	0.037	2.413	-9.085	-7.302	1.983	-1.301	-2.465	-0.014
143	A	142	ASN	0	0.040	0.001	2.396	-4.137	1.224	2.281	-2.139	-5.504	-0.010
144	A	143	GLY	0	0.022	0.010	2.356	-0.492	0.560	4.252	-2.084	-3.221	0.015
145	A	144	SER	0	0.001	0.004	2.923	1.387	1.171	0.612	1.812	-2.208	0.003
146	A	145	CYS	0	-0.070	-0.019	1.927	-9.859	-14.416	18.922	-5.627	-8.738	0.035
147	A	146	GLY	0	0.041	0.004	4.296	-1.384	-1.168	0.002	-0.050	-0.168	0.000
148	A	147	SER	0	-0.052	-0.021	6.988	-0.770	-0.770	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.002	-0.015	8.746	0.201	0.201	0.000	0.000	0.000	0.000
150	A	149	GLY	0	-0.031	-0.020	11.467	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	150	PHE	0	-0.037	-0.039	13.568	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	151	ASN	0	0.019	-0.009	17.320	-0.050	-0.050	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.063	-0.020	20.847	0.009	0.009	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.892	-0.936	23.835	0.233	0.233	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.009	0.008	27.203	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	155	ASP	-1	-0.795	-0.882	28.370	0.187	0.187	0.000	0.000	0.000	0.000
157	A	156	CYS	0	-0.053	-0.025	25.032	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	VAL	0	0.017	0.004	19.781	0.007	0.007	0.000	0.000	0.000	0.000
159	A	158	SER	0	0.016	0.005	21.598	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	159	PHE	0	0.038	0.017	16.138	0.035	0.035	0.000	0.000	0.000	0.000
161	A	160	CYS	0	0.009	0.016	15.699	-0.059	-0.059	0.000	0.000	0.000	0.000
162	A	161	TYR	0	-0.015	0.019	7.025	-0.227	-0.227	0.000	0.000	0.000	0.000
163	A	162	MET	0	0.018	0.031	8.974	-0.120	-0.120	0.000	0.000	0.000	0.000
164	A	163	HIS	0	0.008	-0.002	1.967	-12.325	-14.378	9.782	-3.183	-4.545	0.031
165	A	164	HIS	0	-0.023	-0.014	4.020	-0.633	0.007	0.019	-0.094	-0.566	0.000
166	A	165	MET	0	0.025	0.013	2.426	-16.076	-10.321	10.900	-4.448	-12.208	0.003
167	A	166	GLU	-1	-0.819	-0.889	2.019	-29.559	-25.705	10.339	-4.093	-10.100	-0.014
168	A	167	LEU	0	-0.016	0.003	2.285	-4.793	-2.533	2.744	-1.434	-3.570	-0.010
169	A	168	PRO	0	0.042	0.021	2.807	-3.207	-0.958	1.396	-0.823	-2.823	0.005
170	A	169	THR	0	-0.062	-0.038	5.401	-0.603	-0.603	0.000	0.000	0.000	0.000
171	A	170	GLY	0	0.021	0.020	6.347	-0.297	-0.297	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.045	0.008	6.400	-0.355	-0.355	0.000	0.000	0.000	0.000
173	A	172	HIS	0	-0.057	-0.046	2.929	1.636	2.744	0.062	-0.278	-0.892	0.000
174	A	173	ALA	0	0.029	0.010	5.683	-0.992	-0.992	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.028	-0.001	6.961	1.242	1.242	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.036	-0.009	8.048	-0.343	-0.343	0.000	0.000	0.000	0.000
177	A	176	ASP	-1	-0.734	-0.845	10.694	0.796	0.796	0.000	0.000	0.000	0.000
178	A	177	LEU	0	0.020	0.005	12.976	0.080	0.080	0.000	0.000	0.000	0.000
179	A	178	GLU	-1	-0.910	-0.914	15.141	0.383	0.383	0.000	0.000	0.000	0.000
180	A	179	GLY	0	0.015	0.008	11.172	-0.062	-0.062	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.020	-0.015	10.729	0.054	0.054	0.000	0.000	0.000	0.000
182	A	181	PHE	0	0.043	0.008	4.470	-0.239	-0.002	0.002	-0.030	-0.208	0.000
183	A	182	TYR	0	-0.029	0.000	10.505	-0.208	-0.208	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.050	0.029	9.983	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	184	PRO	0	-0.007	0.011	8.586	0.042	0.042	0.000	0.000	0.000	0.000
186	A	185	PHE	0	-0.040	0.003	5.020	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.013	0.020	5.586	0.519	0.519	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.696	-0.800	2.786	0.601	0.069	3.952	-1.337	-2.082	0.002
189	A	188	ARG	1	0.952	0.977	3.413	1.112	-1.032	0.552	2.929	-1.336	-0.003
190	A	189	GLN	0	0.013	0.018	2.107	-7.216	-2.978	2.871	-2.267	-4.842	0.000
191	A	190	THR	0	-0.055	-0.041	3.161	-1.245	-0.275	0.035	0.062	-1.067	0.000
192	A	191	ALA	0	0.006	0.005	2.422	-7.459	-3.700	3.327	-3.389	-3.697	0.004
193	A	192	GLN	0	0.025	0.016	1.973	-11.341	-11.447	9.420	-3.347	-5.967	0.035
194	A	193	ALA	0	0.031	0.023	1.833	-9.413	-12.589	10.385	-3.843	-3.366	-0.051
195	A	194	ALA	0	0.013	0.007	4.548	-0.892	-0.799	-0.001	-0.026	-0.066	0.000
196	A	195	GLY	0	0.004	0.008	7.150	0.382	0.382	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.002	-0.006	10.348	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	197	ASP	-1	-0.770	-0.847	13.571	0.469	0.469	0.000	0.000	0.000	0.000
199	A	198	THR	0	-0.039	-0.043	15.161	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	THR	0	-0.028	-0.019	18.864	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	200	ILE	0	-0.018	-0.008	19.331	0.007	0.007	0.000	0.000	0.000	0.000
202	A	201	THR	0	0.022	-0.029	23.146	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	202	VAL	0	0.029	0.015	26.437	-0.019	-0.019	0.000	0.000	0.000	0.000
204	A	203	ASN	0	0.026	0.023	21.895	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.004	0.022	25.115	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	205	LEU	0	-0.013	-0.014	26.903	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	206	ALA	0	0.012	0.007	27.587	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	207	TRP	0	-0.009	-0.013	25.926	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.005	0.004	28.289	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	TYR	0	-0.007	-0.030	31.525	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.032	0.020	29.518	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	211	ALA	0	-0.020	-0.015	31.243	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.022	-0.002	32.630	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	213	ILE	0	-0.055	-0.020	33.736	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	214	ASN	0	-0.077	-0.054	31.373	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	215	GLY	0	-0.030	-0.012	35.289	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	216	ASP	-1	-0.969	-0.982	35.274	0.055	0.055	0.000	0.000	0.000	0.000
218	A	217	NME	0	-0.004	0.084	37.107	0.009	0.009	0.000	0.000	0.000	0.000
219	A	217	ACE	0	-0.035	-0.102	39.639	0.001	0.001	0.000	0.000	0.000	0.000
220	A	218	TRP	0	0.026	-0.002	33.186	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	219	PHE	0	0.035	0.011	34.754	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	LEU	0	-0.030	0.006	37.117	0.008	0.008	0.000	0.000	0.000	0.000
223	A	221	ASN	0	-0.013	-0.023	39.499	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.957	0.974	42.423	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	223	PHE	0	-0.098	-0.033	42.411	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	224	THR	0	0.057	0.024	41.952	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	225	THR	0	-0.066	-0.044	37.043	0.003	0.003	0.000	0.000	0.000	0.000
228	A	226	THR	0	0.006	-0.020	39.411	0.003	0.003	0.000	0.000	0.000	0.000
229	A	227	LEU	0	0.091	0.037	33.603	0.003	0.003	0.000	0.000	0.000	0.000
230	A	228	ASN	0	-0.002	-0.006	34.666	0.014	0.014	0.000	0.000	0.000	0.000
231	A	229	ASP	-1	-0.839	-0.897	34.693	0.190	0.190	0.000	0.000	0.000	0.000
232	A	230	PHE	0	-0.054	-0.025	30.840	0.003	0.003	0.000	0.000	0.000	0.000
233	A	231	ASN	0	0.030	0.008	30.508	0.011	0.011	0.000	0.000	0.000	0.000
234	A	232	LEU	0	-0.019	-0.006	30.140	0.015	0.015	0.000	0.000	0.000	0.000
235	A	233	VAL	0	-0.022	-0.007	30.948	0.011	0.011	0.000	0.000	0.000	0.000
236	A	234	ALA	0	0.032	0.017	27.961	0.010	0.010	0.000	0.000	0.000	0.000
237	A	235	MET	0	0.059	0.024	25.529	0.011	0.011	0.000	0.000	0.000	0.000
238	A	236	LYS	1	0.884	0.950	25.697	-0.236	-0.236	0.000	0.000	0.000	0.000
239	A	237	TYR	0	-0.021	-0.022	26.021	0.007	0.007	0.000	0.000	0.000	0.000
240	A	238	NME	0	-0.072	0.070	22.658	0.010	0.010	0.000	0.000	0.000	0.000
241	A	238	ACE	0	0.025	-0.064	20.832	0.010	0.010	0.000	0.000	0.000	0.000
242	A	239	TYR	0	-0.007	-0.038	21.646	-0.034	-0.034	0.000	0.000	0.000	0.000
243	A	240	GLU	-1	-0.797	-0.812	20.934	0.460	0.460	0.000	0.000	0.000	0.000
244	A	241	PRO	0	-0.022	0.012	23.928	-0.028	-0.028	0.000	0.000	0.000	0.000
245	A	242	LEU	0	-0.001	0.000	26.993	0.006	0.006	0.000	0.000	0.000	0.000
246	A	243	THR	0	0.007	-0.016	28.549	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	244	GLN	0	-0.023	-0.039	31.339	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	245	ASP	-1	-0.872	-0.933	30.558	0.259	0.259	0.000	0.000	0.000	0.000
249	A	246	HIS	0	0.037	0.024	26.592	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	247	VAL	0	-0.017	-0.013	31.731	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	248	ASP	-1	-0.849	-0.919	35.252	0.185	0.185	0.000	0.000	0.000	0.000
252	A	249	ILE	0	-0.009	0.002	30.207	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	250	LEU	0	-0.080	-0.036	30.893	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	251	GLY	0	0.018	0.013	34.240	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	252	PRO	0	-0.010	-0.022	35.565	-0.010	-0.010	0.000	0.000	0.000	0.000
256	A	253	LEU	0	0.035	0.024	31.259	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	254	SER	0	-0.039	-0.016	35.994	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	255	ALA	0	-0.021	-0.016	38.653	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	256	GLN	0	-0.031	-0.015	36.553	0.000	0.000	0.000	0.000	0.000	0.000
260	A	257	THR	0	-0.016	-0.035	37.028	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	258	GLY	0	-0.023	0.007	40.302	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	259	ILE	0	0.014	0.019	38.910	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	260	ALA	0	0.050	0.061	39.719	0.008	0.008	0.000	0.000	0.000	0.000
264	A	261	VAL	0	0.068	0.036	35.588	0.001	0.001	0.000	0.000	0.000	0.000
265	A	262	LEU	0	-0.018	-0.019	37.133	0.004	0.004	0.000	0.000	0.000	0.000
266	A	263	ASP	-1	-0.814	-0.908	39.071	0.128	0.128	0.000	0.000	0.000	0.000
267	A	264	MET	0	-0.001	0.014	34.364	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	265	CYS	0	-0.076	-0.033	34.721	0.007	0.007	0.000	0.000	0.000	0.000
269	A	266	ALA	0	0.003	0.007	35.544	0.004	0.004	0.000	0.000	0.000	0.000
270	A	267	SER	0	-0.008	0.002	36.492	0.000	0.000	0.000	0.000	0.000	0.000
271	A	268	LEU	0	0.029	0.007	29.624	0.000	0.000	0.000	0.000	0.000	0.000
272	A	269	LYS	1	0.889	0.943	33.171	-0.174	-0.174	0.000	0.000	0.000	0.000
273	A	270	GLU	-1	-0.879	-0.930	34.480	0.119	0.119	0.000	0.000	0.000	0.000
274	A	271	LEU	0	-0.006	-0.003	31.832	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	272	LEU	0	-0.063	-0.032	28.262	0.001	0.001	0.000	0.000	0.000	0.000
276	A	273	GLN	0	-0.091	-0.040	31.680	0.011	0.011	0.000	0.000	0.000	0.000
277	A	274	ASN	0	-0.040	-0.034	34.217	0.003	0.003	0.000	0.000	0.000	0.000
278	A	275	GLY	0	0.026	0.030	31.975	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	276	MET	0	-0.013	0.013	27.888	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	277	ASN	0	-0.086	-0.031	32.932	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	278	GLY	0	0.048	0.055	32.708	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	279	NME	0	-0.083	0.013	33.085	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	279	ACE	0	0.074	-0.082	29.486	0.003	0.003	0.000	0.000	0.000	0.000
284	A	280	THR	0	-0.080	-0.020	28.804	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	281	ILE	0	0.043	0.019	29.053	0.001	0.001	0.000	0.000	0.000	0.000
286	A	282	LEU	0	0.015	0.024	27.884	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	283	GLY	0	-0.004	0.006	26.844	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	284	SER	0	-0.034	-0.010	24.284	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	285	ALA	0	0.004	-0.002	25.284	0.010	0.010	0.000	0.000	0.000	0.000
290	A	286	LEU	0	-0.037	-0.023	20.778	0.009	0.009	0.000	0.000	0.000	0.000
291	A	287	LEU	0	0.015	-0.002	25.289	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	288	GLU	-1	-0.789	-0.883	20.520	0.161	0.161	0.000	0.000	0.000	0.000
293	A	289	ASP	-1	-0.695	-0.797	19.933	0.320	0.320	0.000	0.000	0.000	0.000
294	A	290	GLU	-1	-0.760	-0.837	15.687	0.404	0.404	0.000	0.000	0.000	0.000
295	A	291	PHE	0	-0.011	0.001	19.990	0.006	0.006	0.000	0.000	0.000	0.000
296	A	292	THR	0	-0.019	0.003	22.625	-0.011	-0.011	0.000	0.000	0.000	0.000
297	A	293	PRO	0	0.048	0.000	25.060	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	294	PHE	0	0.000	0.013	25.904	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	295	ASP	-1	-0.701	-0.799	22.509	0.290	0.290	0.000	0.000	0.000	0.000
300	A	296	VAL	0	0.013	0.018	25.932	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	297	VAL	0	0.010	0.002	28.666	-0.015	-0.015	0.000	0.000	0.000	0.000
302	A	298	NME	0	-0.047	0.047	29.134	-0.012	-0.012	0.000	0.000	0.000	0.000
303	A	298	ACE	0	0.048	-0.065	26.690	0.005	0.005	0.000	0.000	0.000	0.000
304	A	299	GLN	0	-0.097	-0.056	24.700	-0.029	-0.029	0.000	0.000	0.000	0.000
305	A	300	CYS	0	-0.015	-0.010	29.231	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	301	SER	0	-0.060	-0.012	32.309	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	302	GLY	0	0.002	-0.008	32.334	-0.007	-0.007	0.000	0.000	0.000	0.000
308	A	303	VAL	0	-0.044	-0.014	30.375	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	304	THR	0	-0.007	0.003	29.920	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	305	PHE	-1	-0.978	-0.984	26.961	0.174	0.174	0.000	0.000	0.000	0.000
311	A	502	HOH	0	-0.046	-0.035	18.764	0.000	0.000	0.000	0.000	0.000	0.000
312	A	506	HOH	0	0.048	0.035	24.322	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	507	HOH	0	-0.011	-0.026	11.712	0.054	0.054	0.000	0.000	0.000	0.000
314	A	508	HOH	0	-0.018	-0.019	9.188	0.038	0.038	0.000	0.000	0.000	0.000
315	A	514	HOH	0	-0.002	-0.006	24.763	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	515	HOH	0	-0.042	-0.044	5.055	-0.330	-0.285	0.000	-0.008	-0.037	0.000
317	A	518	HOH	0	-0.017	-0.021	22.784	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	519	HOH	0	-0.056	-0.050	19.064	0.003	0.003	0.000	0.000	0.000	0.000
319	A	520	HOH	0	-0.024	-0.020	21.931	-0.018	-0.018	0.000	0.000	0.000	0.000
320	A	521	HOH	0	-0.024	-0.028	20.441	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	523	HOH	0	-0.007	-0.010	7.139	0.146	0.146	0.000	0.000	0.000	0.000
322	A	524	HOH	0	-0.008	-0.014	19.540	0.013	0.013	0.000	0.000	0.000	0.000
323	A	525	HOH	0	-0.056	-0.045	9.872	0.016	0.016	0.000	0.000	0.000	0.000
324	A	527	HOH	0	-0.045	-0.051	13.449	0.004	0.004	0.000	0.000	0.000	0.000
325	A	528	HOH	0	-0.036	-0.047	15.406	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	529	HOH	0	0.007	-0.002	25.316	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	530	HOH	0	-0.033	-0.055	1.807	-9.083	-18.079	19.378	-5.526	-4.855	0.005
328	A	531	HOH	0	0.011	0.001	31.188	0.000	0.000	0.000	0.000	0.000	0.000
329	A	534	HOH	0	-0.009	-0.008	24.333	0.009	0.009	0.000	0.000	0.000	0.000
330	A	535	HOH	0	-0.021	-0.017	17.941	0.003	0.003	0.000	0.000	0.000	0.000
331	A	536	HOH	0	0.018	0.001	23.730	0.008	0.008	0.000	0.000	0.000	0.000
332	A	539	HOH	0	-0.016	-0.038	24.114	0.003	0.003	0.000	0.000	0.000	0.000
333	A	540	HOH	0	0.019	0.015	9.796	0.003	0.003	0.000	0.000	0.000	0.000
334	A	542	HOH	0	-0.015	-0.003	23.818	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	546	HOH	0	-0.015	-0.008	20.574	0.000	0.000	0.000	0.000	0.000	0.000
336	A	547	HOH	0	-0.038	-0.028	22.951	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	548	HOH	0	-0.008	-0.009	13.413	0.033	0.033	0.000	0.000	0.000	0.000
338	A	549	HOH	0	-0.019	-0.028	9.441	0.130	0.130	0.000	0.000	0.000	0.000
339	A	550	HOH	0	0.010	0.017	18.891	0.004	0.004	0.000	0.000	0.000	0.000
340	A	551	HOH	0	-0.011	-0.015	20.179	0.014	0.014	0.000	0.000	0.000	0.000
341	A	552	HOH	0	-0.020	-0.017	24.098	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	554	HOH	0	0.008	-0.008	26.728	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	555	HOH	0	-0.043	-0.042	21.305	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	556	HOH	0	-0.021	-0.032	15.994	-0.014	-0.014	0.000	0.000	0.000	0.000
345	A	557	HOH	0	-0.033	-0.027	23.564	0.001	0.001	0.000	0.000	0.000	0.000
346	A	560	HOH	0	0.007	-0.007	18.867	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	561	HOH	0	-0.006	-0.005	40.408	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	562	HOH	0	-0.002	-0.004	6.249	0.245	0.245	0.000	0.000	0.000	0.000
349	A	565	HOH	0	-0.033	-0.023	15.469	0.000	0.000	0.000	0.000	0.000	0.000
350	A	567	HOH	0	-0.036	-0.033	16.669	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	570	HOH	0	0.041	0.015	17.012	-0.025	-0.025	0.000	0.000	0.000	0.000
352	A	574	HOH	0	-0.032	-0.027	7.141	0.209	0.209	0.000	0.000	0.000	0.000
353	A	575	HOH	0	-0.008	-0.022	17.805	0.028	0.028	0.000	0.000	0.000	0.000
354	A	577	HOH	0	-0.017	-0.017	31.558	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	578	HOH	0	-0.011	-0.009	10.391	0.045	0.045	0.000	0.000	0.000	0.000
356	A	580	HOH	0	0.023	0.000	5.691	-0.066	-0.066	0.000	0.000	0.000	0.000
357	A	581	HOH	0	-0.030	-0.019	16.507	0.005	0.005	0.000	0.000	0.000	0.000
358	A	583	HOH	0	0.003	-0.003	21.517	-0.015	-0.015	0.000	0.000	0.000	0.000
359	A	584	HOH	0	0.029	0.008	9.015	0.038	0.038	0.000	0.000	0.000	0.000
360	A	585	HOH	0	-0.045	-0.040	5.974	0.126	0.126	0.000	0.000	0.000	0.000
361	A	586	HOH	0	-0.010	-0.009	20.020	-0.011	-0.011	0.000	0.000	0.000	0.000
362	A	587	HOH	0	-0.022	-0.026	15.105	0.006	0.006	0.000	0.000	0.000	0.000
363	A	591	HOH	0	-0.011	-0.008	17.470	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	592	HOH	0	0.016	0.004	13.196	0.000	0.000	0.000	0.000	0.000	0.000
365	A	594	HOH	0	-0.027	-0.030	6.476	-0.110	-0.110	0.000	0.000	0.000	0.000
366	A	595	HOH	0	-0.002	-0.005	12.594	-0.017	-0.017	0.000	0.000	0.000	0.000
367	A	596	HOH	0	0.018	0.002	14.334	0.005	0.005	0.000	0.000	0.000	0.000
368	A	598	HOH	0	-0.032	-0.034	21.304	0.002	0.002	0.000	0.000	0.000	0.000
369	A	599	HOH	0	0.024	0.007	11.098	0.008	0.008	0.000	0.000	0.000	0.000
370	A	603	HOH	0	0.031	0.019	18.067	0.002	0.002	0.000	0.000	0.000	0.000
371	A	610	HOH	0	0.008	-0.006	20.533	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	611	HOH	0	0.034	0.018	3.575	0.366	0.501	0.002	-0.043	-0.094	0.000
373	A	612	HOH	0	0.012	0.003	22.445	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	613	HOH	0	-0.020	-0.021	12.480	0.011	0.011	0.000	0.000	0.000	0.000
375	A	620	HOH	0	0.007	0.001	20.007	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	621	HOH	0	0.005	-0.011	7.607	-0.016	-0.016	0.000	0.000	0.000	0.000
377	A	626	HOH	0	-0.017	-0.014	20.741	0.008	0.008	0.000	0.000	0.000	0.000
378	A	628	HOH	0	-0.034	-0.023	27.499	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	636	HOH	0	0.004	-0.006	18.896	0.019	0.019	0.000	0.000	0.000	0.000
380	A	646	HOH	0	-0.002	-0.013	21.502	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	647	HOH	0	-0.019	-0.008	43.638	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	650	HOH	0	0.006	-0.004	24.424	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	654	HOH	0	0.027	0.016	10.758	0.004	0.004	0.000	0.000	0.000	0.000
384	A	666	HOH	0	-0.003	-0.008	19.045	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #385(A:401:YTS )