FMO DATABASE

FMODB ID: Q8G4Y

Calculation Name: 6Y2G-A-Xray109

Preferred Name:

Target Type:

Ligand Name: ~{tert}-butyl ~{n}-[1-[(2~{s})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{s},3~{r})-3-oxidanyl-4-oxidanylidene-1-[(3~{s})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate

ligand 3-letter code: O6K

PDB ID: 6Y2G

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-04-16

Reference: K. Kato Y. Handa, Y. Kawashima, K. Fukuzawa, C. Watanabe, T. Honma, , 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	Selected crystal waters in PDB
Procedure	Manual calculation

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Manual
Number of fragment	402
LigandResidueName	O6K
LigandFragmentNumber	302
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4712879.322561
FMO2-HF: Nuclear repulsion	4583191.510351
FMO2-HF: Total energy	-129687.81221
FMO2-MP2: Total energy	-130051.515561

3D Structure

Snapshot

Ligand structure

O6K

Ligand Interaction

Ligand binding energy (frag 1-144,146-301 : frag 302-304)

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.
-163.6753	-129.7909	87.4962	-40.0156	-81.3650	0.0759

Interactive mode: IFIE and PIEDA for fragment #302(A:402:O6K )

Summations of interaction energy for fragment #302(A:402:O6K )

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.
-54.745	-34.305	30.598	-13.991	-37.038	-0.06

Interaction energy analysis for fragmet #302(A:402:O6K )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.098 / q_NPA : -0.053

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	1	0.861	0.922	38.305	-0.021	-0.021	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.076	0.049	34.760	-0.003	-0.003	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.032	0.002	28.709	-0.001	-0.001	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.905	0.941	25.494	-0.029	-0.029	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.924	0.968	20.296	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.026	-0.002	24.770	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.026	0.016	22.871	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.002	-0.015	24.095	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.005	-0.013	24.925	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	-0.004	22.619	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.027	0.021	23.641	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.913	0.950	25.536	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.051	0.036	19.148	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.797	-0.871	21.028	-0.104	-0.104	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.051	-0.011	21.983	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.057	-0.030	20.493	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.035	0.012	14.738	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.011	-0.002	16.406	0.012	0.012	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.019	-0.013	14.532	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.006	-0.011	12.214	0.065	0.065	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.003	-0.009	12.319	-0.110	-0.110	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.026	-0.019	11.719	0.131	0.131	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.013	12.202	-0.141	-0.141	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.010	-0.008	10.699	0.121	0.121	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.029	0.003	7.195	0.041	0.041	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.039	0.019	10.059	0.144	0.144	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.042	-0.008	6.119	-0.156	-0.156	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.039	-0.022	9.966	0.194	0.194	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.035	0.014	11.225	-0.111	-0.111	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.022	-0.003	13.803	0.052	0.052	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.015	-0.008	16.631	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.001	-0.002	19.636	0.027	0.027	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.823	-0.916	22.243	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.825	-0.909	24.260	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.020	-0.008	18.112	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.000	-0.004	15.275	0.014	0.014	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.025	-0.016	14.120	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.024	0.006	9.900	0.043	0.043	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.050	0.016	5.511	0.152	0.152	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.818	0.901	6.375	0.218	0.218	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.001	-0.008	2.786	-4.588	-2.048	1.431	-0.907	-3.063	-0.009
42	A	42	VAL	0	0.001	0.001	4.764	-0.466	-0.407	-0.001	-0.005	-0.052	0.000
43	A	43	ILE	0	-0.047	-0.029	7.781	0.141	0.141	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.049	0.004	5.135	0.357	0.357	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.003	-0.020	8.086	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.007	-0.016	6.031	-0.550	-0.550	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.926	-0.968	7.126	-0.566	-0.566	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.875	-0.899	8.618	-0.866	-0.866	0.000	0.000	0.000	0.000
49	A	49	MET	0	0.017	0.005	2.362	-3.208	-1.856	2.689	-0.698	-3.342	-0.001
50	A	50	LEU	0	0.000	0.006	5.109	0.044	0.197	-0.001	-0.003	-0.148	0.000
51	A	51	ASN	0	-0.009	-0.019	7.761	0.319	0.319	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.064	0.067	4.979	0.112	0.112	0.000	0.000	0.000	0.000
53	A	53	ASN	0	0.007	0.002	8.286	0.129	0.129	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.042	-0.016	3.490	-0.413	-0.151	0.002	-0.048	-0.217	0.000
55	A	55	GLU	-1	-0.824	-0.900	10.342	-0.318	-0.318	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.822	-0.882	14.006	-0.352	-0.352	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.007	-0.005	9.434	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.006	0.003	13.007	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.023	0.000	14.475	0.029	0.029	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.774	0.868	16.516	0.391	0.391	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.847	0.935	13.203	0.790	0.790	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.029	-0.021	17.857	0.053	0.053	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.023	-0.017	19.347	-0.055	-0.055	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.002	0.004	20.058	-0.038	-0.038	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.019	0.000	17.409	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.011	0.008	12.709	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.002	0.020	17.130	0.062	0.062	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.023	0.010	16.841	-0.062	-0.062	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.013	0.009	18.574	0.033	0.033	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.040	0.028	19.551	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.009	-0.003	21.874	0.026	0.026	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.018	-0.022	23.049	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.025	0.004	25.604	0.003	0.003	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.003	0.001	22.713	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.031	-0.007	21.080	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.894	0.935	22.392	0.186	0.186	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.026	0.018	18.447	0.016	0.016	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.090	-0.058	21.711	0.009	0.009	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.003	-0.009	21.569	0.026	0.026	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.031	-0.013	16.329	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	0.005	17.062	0.032	0.032	0.000	0.000	0.000	0.000
82	A	82	MET	0	0.009	0.027	11.295	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.017	-0.003	13.260	0.048	0.048	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.024	-0.009	12.374	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	CYS	0	0.001	0.010	6.783	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.000	0.000	7.726	-0.195	-0.195	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.039	-0.013	10.374	0.052	0.052	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.903	0.948	11.976	0.188	0.188	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.022	0.005	14.501	0.020	0.020	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.861	0.942	17.540	0.200	0.200	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.018	0.004	20.448	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.847	-0.927	23.078	-0.195	-0.195	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.027	-0.005	25.884	0.015	0.015	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.032	0.010	25.652	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.030	-0.015	23.175	0.011	0.011	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.004	0.004	26.320	0.013	0.013	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.902	0.960	26.300	0.140	0.140	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.031	0.023	25.131	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.027	-0.003	24.846	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.992	1.005	27.264	0.039	0.039	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.056	-0.041	22.433	0.007	0.007	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.894	0.932	23.807	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.010	-0.002	18.834	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.005	-0.003	19.860	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.809	0.880	13.728	-0.266	-0.266	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.057	-0.027	16.870	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.028	0.002	18.604	0.034	0.034	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.009	-0.002	19.130	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.005	0.004	20.234	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.027	0.018	21.011	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.014	-0.025	20.590	0.029	0.029	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.007	-0.005	14.595	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.037	0.018	19.919	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.015	0.020	13.965	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.011	0.006	16.653	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.069	0.050	14.147	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.054	-0.001	13.816	-0.021	-0.021	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.014	-0.008	11.344	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.037	-0.025	13.653	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.052	0.032	14.923	0.028	0.028	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.034	-0.013	16.707	0.052	0.052	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.016	-0.038	17.799	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.075	-0.033	16.929	0.005	0.005	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.030	0.006	18.655	0.005	0.005	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.030	-0.018	18.789	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.022	-0.007	13.338	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.001	-0.001	19.215	0.009	0.009	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.011	-0.001	15.656	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.027	0.018	17.762	-0.026	-0.026	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.021	0.014	13.451	0.076	0.076	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.733	0.834	13.995	-0.340	-0.340	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.022	0.002	16.843	0.029	0.029	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.001	0.034	12.357	0.027	0.027	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.018	-0.010	13.504	0.099	0.099	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.032	-0.014	9.773	0.102	0.102	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.010	0.004	11.202	-0.153	-0.153	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.939	0.971	10.582	-0.153	-0.153	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.031	0.015	10.672	-0.075	-0.075	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.042	-0.022	10.546	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.003	-0.003	8.084	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.048	0.042	7.769	0.024	0.024	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.047	0.011	7.146	0.207	0.207	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.014	0.014	8.047	0.074	0.074	0.000	0.000	0.000	0.000
144	A	144	SER	0	0.034	0.020	8.490	0.059	0.059	0.000	0.000	0.000	0.000
145	A	145	CYS	-1	-0.743	0.405	4.301	0.416	0.775	0.001	-0.085	-0.274	0.000
146	A	146	GLY	0	0.040	0.011	7.107	-0.096	-0.096	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.072	-0.045	9.808	0.087	0.087	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.002	-0.013	11.741	0.072	0.072	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.030	-0.028	14.278	0.026	0.026	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.038	-0.046	16.256	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.034	0.012	19.779	0.015	0.015	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.043	-0.025	23.332	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.835	-0.913	26.535	0.043	0.043	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.001	-0.008	29.568	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.949	-0.978	30.973	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.021	-0.003	26.866	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.030	-0.019	22.206	0.011	0.011	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.016	0.035	22.749	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.062	0.024	17.422	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	CYS	0	-0.006	0.024	16.912	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.019	0.007	9.018	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.023	0.035	9.113	-0.131	-0.131	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.012	0.011	6.316	-0.392	-0.392	0.000	0.000	0.000	0.000
164	A	164	HIS	0	-0.013	-0.013	2.913	-1.574	-1.007	0.064	-0.107	-0.523	0.000
165	A	165	MET	0	-0.016	-0.017	2.223	-10.129	-5.065	6.330	-4.147	-7.247	-0.001
166	A	166	GLU	-1	-0.834	-0.892	2.060	-13.789	-11.829	4.631	-1.663	-4.928	0.006
167	A	167	LEU	0	0.016	0.016	1.953	-10.353	-8.950	6.343	-3.470	-4.276	-0.042
168	A	168	PRO	0	0.019	-0.010	2.388	-4.362	-2.139	2.906	-1.851	-3.278	-0.006
169	A	169	THR	0	-0.033	-0.019	3.159	0.641	-0.321	0.035	1.356	-0.429	0.000
170	A	170	GLY	0	0.003	0.015	3.781	-0.027	0.127	0.000	-0.026	-0.128	0.000
171	A	171	VAL	0	-0.057	-0.013	5.022	0.232	0.260	-0.001	-0.002	-0.024	0.000
172	A	172	HIS	0	-0.019	-0.029	5.711	0.133	0.133	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.041	0.011	6.635	-0.571	-0.571	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.017	-0.001	6.284	0.463	0.463	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.034	-0.006	7.577	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.718	-0.841	10.039	0.105	0.105	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.021	-0.026	12.411	-0.039	-0.039	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.969	-0.976	14.807	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.006	0.005	11.207	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.018	-0.021	10.698	0.018	0.018	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.064	0.016	4.095	-0.192	-0.020	-0.001	-0.017	-0.155	0.000
182	A	182	TYR	0	-0.064	-0.007	10.250	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.033	-0.002	10.854	0.152	0.152	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.095	-0.038	11.749	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	185	PHE	0	0.019	0.020	6.356	0.097	0.097	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.027	-0.009	5.761	-0.259	-0.259	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.687	-0.793	2.421	-1.667	-0.558	1.763	-0.935	-1.938	0.004
188	A	188	ARG	1	0.894	0.944	2.809	-2.326	-1.920	0.957	0.354	-1.717	-0.010
189	A	189	GLN	0	-0.001	-0.003	2.394	-4.742	-2.383	3.441	-1.464	-4.335	-0.001
190	A	190	THR	0	-0.017	-0.010	4.476	-0.019	0.259	0.002	-0.064	-0.215	0.000
191	A	191	ALA	0	-0.024	-0.018	6.592	0.761	0.761	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.015	0.013	4.460	-1.036	-0.861	-0.001	-0.004	-0.169	0.000
193	A	193	ALA	0	0.006	-0.007	6.233	0.377	0.377	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.003	0.008	8.079	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.020	0.015	10.541	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.013	-0.020	13.530	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.854	-0.923	13.960	0.355	0.355	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.042	-0.043	15.944	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.018	-0.005	19.057	0.016	0.016	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.006	0.005	19.682	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.002	-0.026	23.315	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.036	0.011	26.869	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.031	-0.022	24.621	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.002	0.015	25.249	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.001	-0.010	27.629	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.009	0.012	29.699	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.014	-0.002	28.215	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.012	0.000	30.315	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.029	-0.042	33.017	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.032	0.020	32.300	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.034	-0.015	33.390	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.005	0.000	35.120	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.000	0.019	36.849	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.076	-0.048	35.482	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.047	-0.010	38.492	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.840	-0.903	36.580	0.043	0.043	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.958	0.949	38.543	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.060	-0.017	33.769	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.036	0.019	35.653	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.022	-0.001	37.647	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.030	-0.026	39.792	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.923	0.956	42.103	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.089	-0.036	41.982	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.051	0.005	41.737	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.051	-0.029	37.464	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.060	-0.021	40.765	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.038	0.005	34.895	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.005	-0.008	36.051	0.010	0.010	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.707	-0.789	36.121	0.091	0.091	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.004	0.001	30.772	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.042	0.005	31.634	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	LEU	0	0.000	0.013	31.233	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.031	-0.018	32.116	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.081	0.041	28.810	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	MET	0	-0.029	0.004	26.817	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.863	0.942	26.363	-0.113	-0.113	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.042	-0.024	25.664	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.018	-0.005	19.761	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.014	-0.014	22.169	0.010	0.010	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.845	-0.892	22.376	0.249	0.249	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.010	-0.008	25.054	-0.016	-0.016	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.005	0.003	28.483	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.027	0.013	30.400	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.012	-0.010	33.086	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.784	-0.870	31.855	0.103	0.103	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.018	-0.007	28.048	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.023	-0.011	32.799	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.799	-0.886	36.262	0.071	0.071	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.043	-0.018	30.769	-0.006	-0.006	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.026	-0.012	32.235	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.021	0.021	35.888	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.013	-0.024	37.739	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.034	0.029	33.930	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.045	-0.032	38.477	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.000	-0.002	40.692	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.033	-0.016	39.733	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.036	-0.035	39.406	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.006	0.015	42.706	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.034	-0.003	40.135	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.063	0.065	41.068	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.049	0.020	36.065	0.002	0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.020	37.630	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.815	-0.896	39.364	0.060	0.060	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.016	0.007	34.983	0.001	0.001	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.069	-0.035	34.600	0.005	0.005	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.013	0.017	35.138	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.026	0.014	36.231	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	LEU	0	0.021	0.017	28.942	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.849	0.909	32.279	-0.083	-0.083	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.849	-0.891	33.694	0.067	0.067	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.025	0.012	31.296	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.061	-0.009	27.380	0.000	0.000	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.039	-0.011	30.270	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.065	-0.026	33.169	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.021	0.026	30.227	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.019	-0.012	28.348	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	277	ASN	0	0.015	0.013	32.299	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	GLY	0	-0.008	-0.005	32.852	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.876	0.952	33.897	-0.055	-0.055	0.000	0.000	0.000	0.000
280	A	280	THR	0	-0.026	-0.018	30.240	0.002	0.002	0.000	0.000	0.000	0.000
281	A	281	ILE	0	0.028	0.016	30.576	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.011	0.012	29.967	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	GLY	0	0.011	0.014	29.688	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.043	-0.014	25.401	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.050	0.007	26.313	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.063	-0.027	21.233	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.007	-0.013	25.111	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.803	-0.886	22.215	0.127	0.127	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.751	-0.832	20.359	0.196	0.196	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.758	-0.875	17.320	0.262	0.262	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.054	-0.030	22.154	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	292	THR	0	0.032	0.018	25.480	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.043	-0.006	27.655	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	294	PHE	0	-0.007	0.011	29.218	-0.008	-0.008	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.754	-0.855	26.421	0.093	0.093	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.016	-0.016	29.934	-0.008	-0.008	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.014	-0.009	32.085	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.856	0.938	26.665	-0.062	-0.062	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.068	-0.028	29.687	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.059	-0.031	33.894	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	SER	-1	-0.987	-0.970	36.753	0.026	0.026	0.000	0.000	0.000	0.000
304	A	404	O6K	0	-0.615	-0.040	4.301	1.281	1.817	0.001	-0.135	-0.402	0.000
305	A	501	HOH	0	-0.019	-0.021	34.809	0.001	0.001	0.000	0.000	0.000	0.000
306	A	502	HOH	0	0.018	0.009	40.143	0.001	0.001	0.000	0.000	0.000	0.000
307	A	503	HOH	0	0.021	0.013	39.522	0.001	0.001	0.000	0.000	0.000	0.000
308	A	507	HOH	0	-0.017	-0.011	14.122	-0.020	-0.020	0.000	0.000	0.000	0.000
309	A	508	HOH	0	-0.061	-0.048	35.292	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	510	HOH	0	-0.057	-0.046	25.309	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	511	HOH	0	-0.012	-0.010	41.237	0.001	0.001	0.000	0.000	0.000	0.000
312	A	513	HOH	0	-0.044	-0.030	31.130	-0.002	-0.002	0.000	0.000	0.000	0.000
313	A	517	HOH	0	-0.019	-0.014	13.430	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	518	HOH	0	-0.037	-0.035	15.246	0.018	0.018	0.000	0.000	0.000	0.000
315	A	519	HOH	0	-0.052	-0.036	26.432	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	520	HOH	0	-0.005	0.000	13.195	-0.022	-0.022	0.000	0.000	0.000	0.000
317	A	521	HOH	0	-0.053	-0.039	35.852	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	522	HOH	0	-0.034	-0.026	17.588	0.010	0.010	0.000	0.000	0.000	0.000
319	A	524	HOH	0	-0.034	-0.028	10.767	-0.011	-0.011	0.000	0.000	0.000	0.000
320	A	525	HOH	0	-0.012	-0.006	23.852	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	526	HOH	0	-0.002	-0.007	38.788	0.000	0.000	0.000	0.000	0.000	0.000
322	A	527	HOH	0	-0.009	-0.011	26.951	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	528	HOH	0	-0.013	-0.014	42.601	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	529	HOH	0	0.031	0.016	15.478	0.001	0.001	0.000	0.000	0.000	0.000
325	A	530	HOH	0	-0.019	-0.025	16.506	0.023	0.023	0.000	0.000	0.000	0.000
326	A	531	HOH	0	-0.052	-0.039	37.691	0.000	0.000	0.000	0.000	0.000	0.000
327	A	532	HOH	0	-0.051	-0.033	27.516	0.002	0.002	0.000	0.000	0.000	0.000
328	A	535	HOH	0	-0.019	-0.016	11.363	0.058	0.058	0.000	0.000	0.000	0.000
329	A	536	HOH	0	-0.009	-0.006	24.252	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	537	HOH	0	-0.022	-0.017	40.613	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	539	HOH	0	-0.036	-0.035	25.256	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	540	HOH	0	0.022	0.005	41.308	0.002	0.002	0.000	0.000	0.000	0.000
333	A	541	HOH	0	-0.009	-0.010	8.372	-0.044	-0.044	0.000	0.000	0.000	0.000
334	A	543	HOH	0	-0.015	-0.018	9.897	0.068	0.068	0.000	0.000	0.000	0.000
335	A	547	HOH	0	-0.004	0.002	29.931	0.006	0.006	0.000	0.000	0.000	0.000
336	A	548	HOH	0	-0.009	-0.018	15.618	0.000	0.000	0.000	0.000	0.000	0.000
337	A	549	HOH	0	-0.006	-0.014	20.206	0.000	0.000	0.000	0.000	0.000	0.000
338	A	550	HOH	0	-0.033	-0.027	28.126	0.004	0.004	0.000	0.000	0.000	0.000
339	A	551	HOH	0	-0.006	-0.005	41.775	0.000	0.000	0.000	0.000	0.000	0.000
340	A	552	HOH	0	0.012	-0.001	24.447	0.000	0.000	0.000	0.000	0.000	0.000
341	A	553	HOH	0	-0.009	-0.022	41.622	0.001	0.001	0.000	0.000	0.000	0.000
342	A	554	HOH	0	0.008	0.002	39.230	0.002	0.002	0.000	0.000	0.000	0.000
343	A	555	HOH	0	-0.048	-0.038	41.254	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	556	HOH	0	-0.020	-0.022	17.047	-0.005	-0.005	0.000	0.000	0.000	0.000
345	A	558	HOH	0	-0.019	-0.033	25.777	0.001	0.001	0.000	0.000	0.000	0.000
346	A	559	HOH	0	-0.006	-0.004	35.684	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	560	HOH	0	-0.010	-0.018	4.357	-0.437	-0.369	0.000	-0.020	-0.047	0.000
348	A	562	HOH	0	0.002	-0.003	33.404	0.002	0.002	0.000	0.000	0.000	0.000
349	A	563	HOH	0	-0.051	-0.037	9.618	0.120	0.120	0.000	0.000	0.000	0.000
350	A	564	HOH	0	-0.028	-0.008	41.559	0.000	0.000	0.000	0.000	0.000	0.000
351	A	565	HOH	0	-0.019	-0.012	22.264	0.007	0.007	0.000	0.000	0.000	0.000
352	A	566	HOH	0	-0.029	-0.022	36.918	0.000	0.000	0.000	0.000	0.000	0.000
353	A	568	HOH	0	-0.009	-0.006	26.988	0.002	0.002	0.000	0.000	0.000	0.000
354	A	569	HOH	0	-0.037	-0.043	10.376	-0.014	-0.014	0.000	0.000	0.000	0.000
355	A	570	HOH	0	0.035	0.019	30.417	0.000	0.000	0.000	0.000	0.000	0.000
356	A	571	HOH	0	0.019	0.000	16.714	-0.009	-0.009	0.000	0.000	0.000	0.000
357	A	572	HOH	0	-0.007	-0.013	10.056	0.002	0.002	0.000	0.000	0.000	0.000
358	A	573	HOH	0	-0.048	-0.041	41.116	0.001	0.001	0.000	0.000	0.000	0.000
359	A	575	HOH	0	-0.027	-0.023	16.295	0.010	0.010	0.000	0.000	0.000	0.000
360	A	577	HOH	0	0.007	0.003	41.389	0.001	0.001	0.000	0.000	0.000	0.000
361	A	580	HOH	0	0.028	0.023	41.984	0.001	0.001	0.000	0.000	0.000	0.000
362	A	581	HOH	0	-0.022	-0.017	36.812	0.000	0.000	0.000	0.000	0.000	0.000
363	A	583	HOH	0	0.033	0.019	21.882	0.004	0.004	0.000	0.000	0.000	0.000
364	A	584	HOH	0	0.007	0.005	43.382	0.001	0.001	0.000	0.000	0.000	0.000
365	A	585	HOH	0	0.005	-0.005	40.563	0.002	0.002	0.000	0.000	0.000	0.000
366	A	586	HOH	0	0.010	0.001	38.033	0.000	0.000	0.000	0.000	0.000	0.000
367	A	587	HOH	0	-0.014	-0.021	33.373	0.000	0.000	0.000	0.000	0.000	0.000
368	A	588	HOH	0	0.002	0.000	35.108	0.001	0.001	0.000	0.000	0.000	0.000
369	A	590	HOH	0	0.001	-0.005	26.460	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	592	HOH	0	-0.027	-0.030	5.649	0.087	0.087	0.000	0.000	0.000	0.000
371	A	594	HOH	0	0.030	0.011	6.992	0.080	0.080	0.000	0.000	0.000	0.000
372	A	595	HOH	0	0.019	0.005	25.633	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	598	HOH	0	0.003	0.002	23.617	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	601	HOH	0	0.034	0.017	24.477	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	602	HOH	0	0.029	0.018	7.009	0.032	0.032	0.000	0.000	0.000	0.000
376	A	603	HOH	0	0.026	0.013	44.421	0.000	0.000	0.000	0.000	0.000	0.000
377	A	604	HOH	0	-0.036	-0.026	30.805	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	606	HOH	0	0.030	0.016	22.950	0.007	0.007	0.000	0.000	0.000	0.000
379	A	612	HOH	0	0.028	0.014	16.240	-0.025	-0.025	0.000	0.000	0.000	0.000
380	A	613	HOH	0	0.013	0.004	3.277	0.684	0.859	0.007	-0.050	-0.131	0.000
381	A	614	HOH	0	-0.038	-0.026	12.191	0.003	0.003	0.000	0.000	0.000	0.000
382	A	617	HOH	0	0.026	0.016	23.143	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	622	HOH	0	0.007	0.009	24.834	-0.008	-0.008	0.000	0.000	0.000	0.000
384	A	625	HOH	0	0.033	0.022	9.083	0.022	0.022	0.000	0.000	0.000	0.000
385	A	627	HOH	0	-0.012	-0.014	27.588	0.001	0.001	0.000	0.000	0.000	0.000
386	A	629	HOH	0	-0.003	0.000	25.611	0.004	0.004	0.000	0.000	0.000	0.000
387	A	652	HOH	0	-0.005	-0.002	9.943	0.009	0.009	0.000	0.000	0.000	0.000
388	A	658	HOH	0	-0.023	-0.008	46.218	0.000	0.000	0.000	0.000	0.000	0.000
389	A	661	HOH	0	0.036	0.022	17.633	0.001	0.001	0.000	0.000	0.000	0.000
390	A	665	HOH	0	0.028	0.018	44.253	0.001	0.001	0.000	0.000	0.000	0.000
391	A	666	HOH	0	0.001	0.002	44.334	0.000	0.000	0.000	0.000	0.000	0.000
392	A	667	HOH	0	0.036	0.025	40.327	0.000	0.000	0.000	0.000	0.000	0.000
393	A	669	HOH	0	0.037	0.026	43.356	0.001	0.001	0.000	0.000	0.000	0.000
394	A	670	HOH	0	-0.008	-0.002	21.495	0.004	0.004	0.000	0.000	0.000	0.000
395	A	671	HOH	0	-0.002	-0.007	44.309	0.001	0.001	0.000	0.000	0.000	0.000
396	A	672	HOH	0	0.009	0.002	38.468	0.001	0.001	0.000	0.000	0.000	0.000
397	A	673	HOH	0	0.040	0.026	27.417	0.003	0.003	0.000	0.000	0.000	0.000
398	A	675	HOH	0	0.024	0.012	11.567	0.010	0.010	0.000	0.000	0.000	0.000
399	A	678	HOH	0	0.040	0.026	22.124	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	679	HOH	0	-0.030	-0.022	42.870	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	681	HOH	0	-0.019	-0.018	16.277	-0.005	-0.005	0.000	0.000	0.000	0.000
402	A	692	HOH	0	0.000	0.000	17.833	-0.022	-0.022	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #302(A:402:O6K )