FMO DATABASE

FMODB ID: 14JZZ

Calculation Name: 5SAD-A-Xray89

Preferred Name:

Target Type:

Ligand Name: (3-phenyl-1,2-oxazol-5-yl)methylazanium

ligand 3-letter code: EJW

PDB ID: 5SAD

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein 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	479
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5983927.560976
FMO2-HF: Nuclear repulsion	5837434.04313
FMO2-HF: Total energy	-146493.517846
FMO2-MP2: Total energy	-146918.793618

3D Structure

Snapshot

Ligand structure

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.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA )

Summations of interaction energy for fragment #1(A:-1:ALA )

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.
-2.771	-1.248	-0.024	-0.687	-0.812	0.002

Interaction energy analysis for fragmet #1(A:-1:ALA )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.031

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].
3	A	1	SER	0	0.035	-0.006	3.800	-1.213	0.266	-0.022	-0.682	-0.774	0.002
4	A	2	LEU	0	0.039	0.029	6.584	0.136	0.136	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.740	-0.848	8.918	-0.597	-0.597	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.018	-0.004	6.110	0.001	0.001	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.037	-0.012	8.103	0.208	0.208	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.036	0.012	10.266	0.102	0.102	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.015	0.027	10.300	0.071	0.071	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.042	-0.026	8.583	0.244	0.244	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.012	0.001	12.388	0.082	0.082	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.003	0.002	15.519	0.042	0.042	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.047	-0.028	14.354	0.072	0.072	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.851	0.924	13.930	0.337	0.337	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.054	0.058	16.489	0.043	0.043	0.000	0.000	0.000	0.000
16	A	14	HIS	1	0.785	0.901	15.123	0.161	0.161	0.000	0.000	0.000	0.000
17	A	15	PHE	0	0.024	0.002	6.077	0.027	0.027	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.843	-0.920	11.078	-0.114	-0.114	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.021	0.023	7.285	0.039	0.039	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.060	-0.031	7.535	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.009	0.007	5.381	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.041	0.025	6.921	0.323	0.323	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.854	-0.886	6.247	-2.188	-2.188	0.000	0.000	0.000	0.000
24	A	22	VAL	0	0.011	0.017	10.238	0.110	0.110	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.002	-0.004	13.224	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.008	0.001	13.769	0.030	0.030	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.020	-0.009	16.206	0.007	0.007	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.013	0.005	16.027	0.005	0.005	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.023	-0.007	19.962	0.009	0.009	0.000	0.000	0.000	0.000
30	A	28	ASN	0	0.032	0.025	23.712	0.003	0.003	0.000	0.000	0.000	0.000
31	A	29	ASN	0	0.096	0.042	23.045	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.016	0.029	22.761	0.011	0.011	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.026	-0.002	16.580	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.013	0.007	19.817	0.008	0.008	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.003	-0.009	17.167	-0.038	-0.038	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.844	0.917	19.115	0.209	0.209	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.007	0.006	20.324	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.903	-0.955	22.920	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.037	-0.015	24.325	0.015	0.015	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.011	-0.005	25.849	0.009	0.009	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.786	-0.825	22.814	-0.182	-0.182	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.013	0.023	22.909	0.018	0.018	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.882	-0.960	22.272	-0.101	-0.101	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.061	-0.021	17.148	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.000	-0.015	19.472	0.010	0.010	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.763	-0.857	21.422	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.055	-0.017	21.456	0.018	0.018	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.822	0.903	23.246	0.013	0.013	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.018	-0.009	21.933	0.016	0.016	0.000	0.000	0.000	0.000
50	A	48	THR	0	0.031	0.009	24.677	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.014	0.025	18.691	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.020	0.019	17.661	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.030	0.014	18.418	0.009	0.009	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.011	-0.002	12.926	0.004	0.004	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.006	0.000	14.064	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.004	0.001	15.149	0.026	0.026	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.038	0.025	13.854	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.694	-0.792	9.390	0.486	0.486	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.025	-0.019	13.273	0.028	0.028	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.076	0.046	15.420	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.007	0.005	13.139	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.745	0.844	7.408	-0.785	-0.785	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.859	0.947	13.741	0.082	0.082	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.002	0.007	17.086	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.011	0.019	18.158	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.886	0.954	20.036	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.014	0.012	22.897	0.005	0.005	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.004	0.012	22.726	0.012	0.012	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.014	0.011	26.077	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.697	-0.750	27.907	0.042	0.042	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.016	-0.006	26.917	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.800	0.913	29.491	-0.033	-0.033	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.023	0.000	31.838	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.015	-0.008	25.967	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASN	0	0.029	0.015	29.992	0.015	0.015	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.018	0.010	31.861	0.003	0.003	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.034	-0.001	31.943	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.029	0.033	32.219	0.005	0.005	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.020	-0.007	25.875	0.010	0.010	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.750	-0.821	26.170	0.147	0.147	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.028	0.003	19.441	0.009	0.009	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.024	0.028	19.869	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.010	0.012	18.766	0.046	0.046	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.034	-0.019	13.202	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.009	-0.004	14.994	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.051	0.038	15.236	0.028	0.028	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.012	0.005	17.929	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	86	TRP	0	0.002	-0.014	19.573	0.011	0.011	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.715	-0.811	22.314	0.056	0.056	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.022	-0.014	22.634	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.845	0.955	27.305	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.852	0.916	25.928	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.832	-0.857	25.827	0.003	0.003	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.037	0.004	23.360	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.006	0.013	19.700	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	ALA	0	0.006	0.014	22.023	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	95	HIS	0	-0.051	-0.004	21.785	0.015	0.015	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.018	0.009	21.682	0.007	0.007	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.037	0.037	19.173	0.019	0.019	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.006	-0.012	14.484	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.016	-0.007	15.793	0.016	0.016	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.026	0.008	11.645	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.061	-0.009	11.177	0.069	0.069	0.000	0.000	0.000	0.000
104	A	102	CYS	0	-0.015	0.000	9.869	0.131	0.131	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.035	-0.034	8.226	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.015	-0.013	10.257	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.073	0.019	13.338	-0.053	-0.053	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.800	-0.827	11.877	0.913	0.913	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.035	0.022	14.913	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.044	-0.016	16.306	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.807	0.885	9.332	-1.174	-1.174	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.960	0.965	13.642	-0.522	-0.522	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.055	0.024	16.597	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	112	THR	0	-0.013	-0.010	19.922	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.777	-0.847	16.355	0.573	0.573	0.000	0.000	0.000	0.000
116	A	114	THR	0	0.036	0.001	21.088	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	115	ILE	0	0.002	0.002	20.224	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.018	0.015	20.682	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.010	0.023	23.533	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.003	-0.014	26.591	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.010	0.022	23.492	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.023	0.011	26.997	0.003	0.003	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.040	-0.017	21.954	0.005	0.005	0.000	0.000	0.000	0.000
124	A	122	PHE	0	0.025	0.008	22.403	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	123	PHE	0	0.009	-0.015	22.094	0.027	0.027	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.703	-0.845	21.733	0.101	0.101	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.002	-0.009	22.894	0.010	0.010	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.711	0.819	23.458	-0.090	-0.090	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.025	0.006	17.808	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.824	-0.881	19.560	0.128	0.128	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.000	0.008	19.874	0.034	0.034	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.042	0.014	18.219	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.021	0.021	22.685	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.904	-0.942	24.772	0.143	0.143	0.000	0.000	0.000	0.000
135	A	133	LEU	0	-0.008	0.003	19.651	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.032	0.036	24.203	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.846	0.921	26.951	-0.115	-0.115	0.000	0.000	0.000	0.000
138	A	136	ASN	0	-0.059	-0.057	26.020	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.007	0.032	25.681	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.824	0.902	27.323	-0.145	-0.145	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.018	-0.001	28.539	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.048	0.022	27.540	0.019	0.019	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.005	0.010	27.565	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.050	-0.017	26.478	0.013	0.013	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.015	0.023	25.707	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.033	-0.050	27.525	0.009	0.009	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.717	-0.827	28.189	0.050	0.050	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.041	0.027	31.094	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	147	SER	0	-0.004	0.024	33.245	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.034	0.026	31.038	0.003	0.003	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.985	0.981	32.277	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.019	0.002	36.008	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.034	0.003	32.451	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	GLN	0	0.008	0.002	36.798	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	153	PRO	0	-0.005	0.012	36.503	0.004	0.004	0.000	0.000	0.000	0.000
156	A	154	SER	0	0.020	0.031	36.623	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.025	-0.010	36.505	0.004	0.004	0.000	0.000	0.000	0.000
158	A	156	GLY	0	0.062	0.030	35.253	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.017	0.031	34.447	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	158	LYS	1	1.003	0.992	35.568	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.025	0.008	34.607	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.016	0.006	29.283	0.006	0.006	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.006	-0.007	27.062	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.012	-0.015	24.827	0.008	0.008	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.035	-0.021	22.381	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.046	0.027	25.003	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.017	0.005	27.742	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.042	-0.026	30.394	0.004	0.004	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.011	-0.002	30.510	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.007	-0.012	33.624	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.017	-0.020	33.031	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.935	-0.958	33.864	0.001	0.001	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.012	-0.017	31.744	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.040	-0.018	27.525	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.855	0.937	29.988	-0.045	-0.045	0.000	0.000	0.000	0.000
176	A	174	THR	0	0.004	-0.013	29.805	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	GLN	0	-0.038	-0.001	31.738	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.073	-0.041	28.112	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.029	0.002	32.515	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	178	TYR	0	0.035	0.005	31.040	0.010	0.010	0.000	0.000	0.000	0.000
181	A	179	TYR	0	-0.014	-0.012	31.364	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.904	0.941	31.787	-0.099	-0.099	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.781	0.918	30.132	-0.146	-0.146	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.047	0.035	32.434	0.007	0.007	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.833	-0.909	33.652	0.113	0.113	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.041	-0.027	32.964	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.062	-0.028	33.962	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.035	-0.024	34.542	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	GLN	0	0.017	-0.006	36.363	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	188	GLN	0	-0.029	-0.003	37.911	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.033	-0.015	34.985	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	PRO	0	-0.016	-0.005	39.589	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.852	-0.911	41.944	0.046	0.046	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.050	-0.045	40.015	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.024	-0.009	43.527	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	PHE	0	0.000	0.002	37.555	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.021	-0.018	39.257	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.060	-0.029	39.604	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.024	-0.038	35.836	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.708	0.850	37.749	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	199	ASN	0	0.000	-0.004	36.677	0.004	0.004	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.031	0.015	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	GLN	0	-0.003	-0.008	42.443	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.874	-0.926	38.276	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	203	PHE	0	-0.008	-0.001	42.716	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.883	0.943	40.698	0.000	0.000	0.000	0.000	0.000	0.000
207	A	205	PRO	0	0.006	0.011	45.534	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.829	0.887	39.315	-0.019	-0.019	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.025	-0.049	47.015	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	GLN	0	0.002	-0.009	50.520	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	MET	0	0.006	0.026	53.649	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.700	-0.829	48.034	0.015	0.015	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.012	-0.008	51.508	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	ASP	-1	-0.766	-0.851	53.670	0.007	0.007	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.024	-0.003	53.347	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.009	-0.018	49.963	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.969	-0.970	54.663	0.000	0.000	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.051	-0.006	57.656	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ALA	0	-0.029	-0.024	59.830	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	MET	0	0.001	-0.011	61.025	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	ASP	-1	-0.903	-0.966	62.015	0.008	0.008	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.820	-0.900	63.704	0.005	0.005	0.000	0.000	0.000	0.000
223	A	221	PHE	0	-0.026	-0.008	56.537	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	ILE	0	-0.002	-0.013	61.352	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.927	-0.937	62.911	0.008	0.008	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.888	0.944	60.768	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	225	TYR	0	-0.091	-0.079	58.294	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.839	0.919	61.688	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.033	-0.006	58.337	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.800	-0.907	62.535	0.011	0.011	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.023	-0.010	65.552	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.016	-0.015	59.953	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ALA	0	0.018	0.019	59.739	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.055	0.015	55.246	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.836	-0.930	58.219	0.012	0.012	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.014	-0.002	58.682	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.022	-0.014	54.096	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.066	-0.030	52.885	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.041	0.008	54.107	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	GLY	0	0.014	0.040	56.068	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.796	-0.870	56.815	0.009	0.009	0.000	0.000	0.000	0.000
242	A	240	PHE	0	0.011	0.000	54.537	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.059	-0.051	59.748	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	HIS	0	-0.018	-0.007	62.041	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.003	0.007	60.588	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.047	0.043	56.436	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.021	0.034	53.264	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	-0.002	0.003	56.238	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	GLY	0	0.007	-0.005	55.186	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.028	0.025	51.240	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	HIS	0	0.010	0.000	49.679	0.000	0.000	0.000	0.000	0.000	0.000
252	A	250	LEU	0	0.006	0.010	48.184	0.002	0.002	0.000	0.000	0.000	0.000
253	A	251	LEU	0	-0.023	-0.010	42.660	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.013	0.005	46.821	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.050	0.032	49.165	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.009	0.004	46.776	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	ALA	0	0.001	-0.016	47.289	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.826	0.910	49.016	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.880	0.938	52.537	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	258	PHE	0	-0.030	-0.029	46.695	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.861	0.953	47.742	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.903	-0.942	52.630	0.001	0.001	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.033	-0.023	54.759	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PRO	0	-0.019	0.003	50.826	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	PHE	0	-0.029	-0.043	47.827	0.001	0.001	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.869	-0.902	46.343	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.029	-0.016	44.280	0.002	0.002	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.897	-0.953	42.874	0.013	0.013	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.755	-0.838	38.182	0.028	0.028	0.000	0.000	0.000	0.000
270	A	268	PHE	0	0.023	0.004	39.302	0.001	0.001	0.000	0.000	0.000	0.000
271	A	269	ILE	0	-0.056	-0.022	36.698	0.002	0.002	0.000	0.000	0.000	0.000
272	A	270	PRO	0	-0.010	0.003	34.403	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	MET	0	-0.016	-0.014	32.698	0.004	0.004	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.704	-0.827	31.806	0.043	0.043	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.039	-0.021	33.779	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	THR	0	0.002	0.009	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	VAL	0	0.010	0.011	39.372	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.756	0.911	36.852	-0.030	-0.030	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.021	0.000	41.667	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.034	0.023	40.934	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.078	0.059	45.125	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.047	-0.008	47.437	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	THR	0	0.028	-0.009	49.562	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.796	-0.862	51.808	0.003	0.003	0.000	0.000	0.000	0.000
285	A	283	ALA	0	-0.001	-0.006	52.965	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLN	0	-0.060	-0.012	54.903	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.043	-0.060	58.139	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	GLY	0	0.019	0.025	57.326	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.029	-0.005	57.537	0.001	0.001	0.000	0.000	0.000	0.000
290	A	288	SER	0	-0.019	-0.027	53.434	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.804	0.886	51.772	-0.016	-0.016	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.038	-0.009	50.204	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.020	0.007	46.726	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	CYS	0	-0.006	0.012	48.169	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	SER	0	-0.015	-0.003	46.200	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.030	-0.013	44.836	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	295	ILE	0	-0.002	0.004	43.395	0.003	0.003	0.000	0.000	0.000	0.000
298	A	296	ASP	-1	-0.728	-0.843	42.011	0.017	0.017	0.000	0.000	0.000	0.000
299	A	297	LEU	0	-0.002	0.003	43.244	0.002	0.002	0.000	0.000	0.000	0.000
300	A	298	LEU	0	-0.017	-0.009	45.777	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.020	-0.014	47.278	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.767	-0.876	50.830	0.016	0.016	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.789	-0.868	46.418	0.028	0.028	0.000	0.000	0.000	0.000
304	A	302	PHE	0	-0.027	-0.013	50.019	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	VAL	0	0.001	-0.006	51.375	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.868	-0.907	51.659	0.026	0.026	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.009	0.012	48.614	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	ILE	0	-0.020	-0.010	53.282	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.831	0.904	56.189	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	308	SER	0	-0.057	-0.025	55.752	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.100	-0.046	54.662	0.001	0.001	0.000	0.000	0.000	0.000
312	A	310	ASP	-1	-0.830	-0.877	58.854	0.021	0.021	0.000	0.000	0.000	0.000
313	A	311	LEU	0	0.031	-0.003	60.948	0.001	0.001	0.000	0.000	0.000	0.000
314	A	312	SER	0	-0.064	-0.061	63.768	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.025	-0.009	61.950	0.000	0.000	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.014	0.010	63.865	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	SER	0	0.002	-0.001	59.807	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	LYS	1	0.825	0.917	57.955	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	317	VAL	0	0.016	0.005	51.691	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	VAL	0	-0.022	0.002	52.424	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.834	0.898	47.923	-0.045	-0.045	0.000	0.000	0.000	0.000
322	A	320	VAL	0	0.028	0.012	47.204	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	321	THR	0	-0.007	0.006	42.435	0.001	0.001	0.000	0.000	0.000	0.000
324	A	322	ILE	0	0.022	0.011	41.756	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.737	-0.816	37.224	0.047	0.047	0.000	0.000	0.000	0.000
326	A	324	TYR	0	0.010	-0.021	35.399	0.006	0.006	0.000	0.000	0.000	0.000
327	A	325	THR	0	0.025	0.039	38.668	0.005	0.005	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.835	-0.902	40.439	0.044	0.044	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.042	-0.009	41.674	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	SER	0	-0.040	-0.021	45.355	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	329	PHE	0	0.008	0.001	47.562	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	330	MET	0	-0.044	-0.011	51.217	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.020	-0.004	54.428	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	332	TRP	0	0.016	-0.008	57.147	0.000	0.000	0.000	0.000	0.000	0.000
335	A	333	CYS	0	-0.011	0.009	60.653	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	LYS	1	0.853	0.913	63.826	-0.014	-0.014	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.852	-0.921	67.559	0.014	0.014	0.000	0.000	0.000	0.000
338	A	336	GLY	0	0.013	0.020	67.571	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	HIS	1	0.815	0.931	65.680	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.031	0.004	59.223	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	GLU	-1	-0.918	-0.961	62.082	0.014	0.014	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.027	-0.047	56.921	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	PHE	0	0.060	0.010	52.920	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.012	0.018	51.530	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	343	PRO	0	0.041	0.023	46.859	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.887	0.932	48.816	-0.037	-0.037	0.000	0.000	0.000	0.000
347	A	345	LEU	0	-0.067	-0.025	47.597	0.002	0.002	0.000	0.000	0.000	0.000
348	A	346	GLN	-1	-0.900	-0.929	44.713	0.036	0.036	0.000	0.000	0.000	0.000
349	A	407	HOH	0	-0.001	-0.016	23.119	0.006	0.006	0.000	0.000	0.000	0.000
350	A	408	HOH	0	-0.032	-0.029	18.640	0.012	0.012	0.000	0.000	0.000	0.000
351	A	409	HOH	0	-0.034	-0.038	18.102	-0.008	-0.008	0.000	0.000	0.000	0.000
352	A	410	HOH	0	-0.054	-0.041	27.725	0.004	0.004	0.000	0.000	0.000	0.000
353	A	411	HOH	0	0.023	-0.006	32.530	0.003	0.003	0.000	0.000	0.000	0.000
354	A	413	HOH	0	-0.035	-0.046	31.717	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	414	HOH	0	0.010	-0.019	17.158	0.016	0.016	0.000	0.000	0.000	0.000
356	A	415	HOH	0	0.006	-0.012	39.881	0.001	0.001	0.000	0.000	0.000	0.000
357	A	418	HOH	0	-0.035	-0.041	20.102	-0.011	-0.011	0.000	0.000	0.000	0.000
358	A	419	HOH	0	-0.029	-0.037	15.044	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	421	HOH	0	-0.063	-0.051	31.496	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	422	HOH	0	-0.044	-0.054	59.826	0.000	0.000	0.000	0.000	0.000	0.000
361	A	423	HOH	0	-0.030	-0.043	44.040	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	425	HOH	0	-0.021	-0.020	40.164	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	426	HOH	0	-0.024	-0.030	30.094	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	427	HOH	0	-0.044	-0.039	27.452	0.002	0.002	0.000	0.000	0.000	0.000
365	A	429	HOH	0	-0.052	-0.037	47.398	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	430	HOH	0	-0.019	-0.011	22.514	0.007	0.007	0.000	0.000	0.000	0.000
367	A	431	HOH	0	0.004	-0.007	24.452	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	432	HOH	0	-0.053	-0.047	12.320	0.037	0.037	0.000	0.000	0.000	0.000
369	A	433	HOH	0	-0.008	-0.025	37.658	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	434	HOH	0	-0.044	-0.027	57.823	0.000	0.000	0.000	0.000	0.000	0.000
371	A	436	HOH	0	-0.017	-0.027	29.087	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	437	HOH	0	-0.041	-0.045	25.112	0.002	0.002	0.000	0.000	0.000	0.000
373	A	438	HOH	0	0.000	-0.010	22.724	-0.005	-0.005	0.000	0.000	0.000	0.000
374	A	439	HOH	0	-0.024	-0.030	13.452	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	440	HOH	0	-0.017	-0.019	53.779	0.000	0.000	0.000	0.000	0.000	0.000
376	A	441	HOH	0	-0.054	-0.049	7.688	0.182	0.182	0.000	0.000	0.000	0.000
377	A	442	HOH	0	0.036	0.018	36.098	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	443	HOH	0	-0.002	-0.013	28.173	0.002	0.002	0.000	0.000	0.000	0.000
379	A	444	HOH	0	0.014	-0.012	34.220	0.002	0.002	0.000	0.000	0.000	0.000
380	A	446	HOH	0	-0.032	-0.027	37.486	0.000	0.000	0.000	0.000	0.000	0.000
381	A	449	HOH	0	-0.015	-0.024	27.457	0.004	0.004	0.000	0.000	0.000	0.000
382	A	451	HOH	0	-0.011	-0.021	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	452	HOH	0	0.001	-0.017	35.510	0.000	0.000	0.000	0.000	0.000	0.000
384	A	454	HOH	0	0.020	0.008	30.635	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	455	HOH	0	-0.001	-0.022	21.392	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	458	HOH	0	-0.029	-0.020	22.029	0.009	0.009	0.000	0.000	0.000	0.000
387	A	459	HOH	0	-0.037	-0.030	34.003	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	460	HOH	0	-0.024	-0.020	11.419	-0.015	-0.015	0.000	0.000	0.000	0.000
389	A	464	HOH	0	-0.027	-0.033	7.862	-0.031	-0.031	0.000	0.000	0.000	0.000
390	A	465	HOH	0	-0.014	-0.012	24.839	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	466	HOH	0	-0.023	-0.019	37.274	0.001	0.001	0.000	0.000	0.000	0.000
392	A	468	HOH	0	-0.020	-0.022	26.290	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	470	HOH	0	0.009	-0.003	23.571	0.000	0.000	0.000	0.000	0.000	0.000
394	A	471	HOH	0	-0.001	-0.005	37.696	0.000	0.000	0.000	0.000	0.000	0.000
395	A	472	HOH	0	-0.036	-0.029	5.104	-0.124	-0.124	0.000	0.000	0.000	0.000
396	A	476	HOH	0	-0.037	-0.033	15.187	0.037	0.037	0.000	0.000	0.000	0.000
397	A	479	HOH	0	-0.062	-0.059	34.443	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	480	HOH	0	-0.012	-0.006	18.204	0.011	0.011	0.000	0.000	0.000	0.000
399	A	481	HOH	0	-0.007	-0.016	38.193	0.001	0.001	0.000	0.000	0.000	0.000
400	A	482	HOH	0	-0.022	-0.020	18.317	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	483	HOH	0	0.010	-0.009	50.480	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	486	HOH	0	-0.022	-0.032	32.404	0.003	0.003	0.000	0.000	0.000	0.000
403	A	488	HOH	0	-0.003	-0.003	24.117	0.005	0.005	0.000	0.000	0.000	0.000
404	A	489	HOH	0	-0.018	-0.030	29.992	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	494	HOH	0	-0.020	-0.028	23.294	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	495	HOH	0	-0.009	-0.019	39.393	0.000	0.000	0.000	0.000	0.000	0.000
407	A	497	HOH	0	-0.003	-0.003	48.350	0.000	0.000	0.000	0.000	0.000	0.000
408	A	500	HOH	0	-0.021	-0.024	35.719	0.000	0.000	0.000	0.000	0.000	0.000
409	A	501	HOH	0	-0.010	-0.003	30.472	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	505	HOH	0	-0.010	0.002	40.718	0.000	0.000	0.000	0.000	0.000	0.000
411	A	506	HOH	0	-0.033	-0.027	9.797	-0.056	-0.056	0.000	0.000	0.000	0.000
412	A	507	HOH	0	-0.046	-0.039	19.587	-0.011	-0.011	0.000	0.000	0.000	0.000
413	A	508	HOH	0	-0.045	-0.042	9.092	0.134	0.134	0.000	0.000	0.000	0.000
414	A	509	HOH	0	0.010	0.002	38.720	0.000	0.000	0.000	0.000	0.000	0.000
415	A	511	HOH	0	-0.002	-0.007	54.208	0.000	0.000	0.000	0.000	0.000	0.000
416	A	515	HOH	0	-0.005	-0.006	26.679	0.001	0.001	0.000	0.000	0.000	0.000
417	A	516	HOH	0	-0.023	-0.033	34.635	0.002	0.002	0.000	0.000	0.000	0.000
418	A	517	HOH	0	-0.009	-0.009	40.527	0.001	0.001	0.000	0.000	0.000	0.000
419	A	522	HOH	0	-0.021	-0.021	18.637	-0.017	-0.017	0.000	0.000	0.000	0.000
420	A	523	HOH	0	-0.002	-0.011	20.077	-0.005	-0.005	0.000	0.000	0.000	0.000
421	A	525	HOH	0	-0.017	-0.017	59.263	0.000	0.000	0.000	0.000	0.000	0.000
422	A	527	HOH	0	-0.063	-0.049	54.242	0.000	0.000	0.000	0.000	0.000	0.000
423	A	528	HOH	0	-0.023	-0.025	17.916	-0.004	-0.004	0.000	0.000	0.000	0.000
424	A	533	HOH	0	0.004	-0.008	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	534	HOH	0	-0.061	-0.051	12.714	0.036	0.036	0.000	0.000	0.000	0.000
426	A	535	HOH	0	0.029	0.005	38.269	0.000	0.000	0.000	0.000	0.000	0.000
427	A	539	HOH	0	0.011	0.001	24.499	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	540	HOH	0	-0.019	-0.016	28.540	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	543	HOH	0	-0.007	-0.014	27.524	0.000	0.000	0.000	0.000	0.000	0.000
430	A	544	HOH	0	-0.014	-0.028	4.373	0.190	0.214	-0.001	-0.002	-0.021	0.000
431	A	545	HOH	0	0.010	-0.008	22.127	0.007	0.007	0.000	0.000	0.000	0.000
432	A	547	HOH	0	-0.023	-0.019	21.549	0.006	0.006	0.000	0.000	0.000	0.000
433	A	548	HOH	0	-0.006	-0.004	33.078	0.001	0.001	0.000	0.000	0.000	0.000
434	A	550	HOH	0	0.006	0.009	14.680	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	551	HOH	0	-0.046	-0.046	23.511	0.000	0.000	0.000	0.000	0.000	0.000
436	A	555	HOH	0	-0.015	-0.023	26.266	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	557	HOH	0	0.010	-0.004	25.175	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	558	HOH	0	-0.027	-0.034	46.041	0.000	0.000	0.000	0.000	0.000	0.000
439	A	559	HOH	0	-0.004	-0.002	24.987	-0.004	-0.004	0.000	0.000	0.000	0.000
440	A	563	HOH	0	0.024	0.025	6.487	0.105	0.105	0.000	0.000	0.000	0.000
441	A	565	HOH	0	0.013	0.002	27.175	-0.004	-0.004	0.000	0.000	0.000	0.000
442	A	566	HOH	0	0.007	-0.004	39.455	0.001	0.001	0.000	0.000	0.000	0.000
443	A	571	HOH	0	0.039	0.022	44.982	0.001	0.001	0.000	0.000	0.000	0.000
444	A	572	HOH	0	-0.023	-0.035	35.106	0.002	0.002	0.000	0.000	0.000	0.000
445	A	573	HOH	0	-0.005	-0.023	39.658	0.001	0.001	0.000	0.000	0.000	0.000
446	A	578	HOH	0	0.029	0.021	16.858	-0.003	-0.003	0.000	0.000	0.000	0.000
447	A	582	HOH	0	-0.024	-0.019	39.192	0.001	0.001	0.000	0.000	0.000	0.000
448	A	584	HOH	0	-0.058	-0.043	23.325	0.004	0.004	0.000	0.000	0.000	0.000
449	A	586	HOH	0	-0.030	-0.029	32.314	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	587	HOH	0	-0.046	-0.038	26.612	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	593	HOH	0	-0.032	-0.028	24.100	0.002	0.002	0.000	0.000	0.000	0.000
452	A	597	HOH	0	-0.009	-0.015	20.475	-0.012	-0.012	0.000	0.000	0.000	0.000
453	A	598	HOH	0	0.008	0.002	39.813	0.001	0.001	0.000	0.000	0.000	0.000
454	A	600	HOH	0	0.019	0.012	46.118	0.001	0.001	0.000	0.000	0.000	0.000
455	A	602	HOH	0	-0.020	-0.017	27.010	0.003	0.003	0.000	0.000	0.000	0.000
456	A	604	HOH	0	-0.019	-0.020	43.564	0.000	0.000	0.000	0.000	0.000	0.000
457	A	607	HOH	0	-0.035	-0.031	36.117	0.000	0.000	0.000	0.000	0.000	0.000
458	A	618	HOH	0	-0.008	-0.010	41.245	0.001	0.001	0.000	0.000	0.000	0.000
459	A	620	HOH	0	-0.015	-0.014	37.691	0.001	0.001	0.000	0.000	0.000	0.000
460	A	621	HOH	0	-0.014	-0.009	54.915	0.000	0.000	0.000	0.000	0.000	0.000
461	A	623	HOH	0	-0.021	-0.017	16.800	-0.020	-0.020	0.000	0.000	0.000	0.000
462	A	625	HOH	0	0.010	-0.002	11.486	0.002	0.002	0.000	0.000	0.000	0.000
463	A	627	HOH	0	0.028	0.011	34.751	0.002	0.002	0.000	0.000	0.000	0.000
464	A	630	HOH	0	0.008	-0.012	43.705	0.001	0.001	0.000	0.000	0.000	0.000
465	A	639	HOH	0	0.007	0.001	21.576	0.005	0.005	0.000	0.000	0.000	0.000
466	A	640	HOH	0	0.007	-0.004	38.615	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	641	HOH	0	0.004	-0.003	28.914	0.003	0.003	0.000	0.000	0.000	0.000
468	A	642	HOH	0	-0.010	-0.010	41.337	0.002	0.002	0.000	0.000	0.000	0.000
469	A	643	HOH	0	0.009	0.010	32.463	0.001	0.001	0.000	0.000	0.000	0.000
470	A	653	HOH	0	-0.007	-0.018	40.146	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	664	HOH	0	-0.036	-0.028	4.894	0.024	0.044	-0.001	-0.003	-0.017	0.000
472	A	670	HOH	0	-0.014	-0.029	20.116	0.007	0.007	0.000	0.000	0.000	0.000
473	A	674	HOH	0	-0.023	-0.032	25.211	0.005	0.005	0.000	0.000	0.000	0.000
474	A	685	HOH	0	-0.031	-0.028	16.321	0.007	0.007	0.000	0.000	0.000	0.000
475	A	693	HOH	0	-0.001	0.007	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	708	HOH	0	-0.023	-0.016	22.710	0.004	0.004	0.000	0.000	0.000	0.000
477	A	712	HOH	0	0.006	0.001	13.825	0.063	0.063	0.000	0.000	0.000	0.000
478	A	714	HOH	0	-0.030	-0.024	21.892	0.002	0.002	0.000	0.000	0.000	0.000
479	A	716	HOH	0	-0.008	-0.017	35.957	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:ALA )