FMO DATABASE

FMODB ID: JMG69

Calculation Name: 5RGT-A-Xray146

Preferred Name:

Target Type:

Ligand Name: n-[(1r)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-n-(5-tert-butyl-1,2-oxazol-3-yl)propanamide

ligand 3-letter code: UHS

PDB ID: 5RGT

Chain ID: A

ChEMBL ID:

UniProt ID: P0DTD1

Base Structure: X-ray

Registration Date: 2020-07-06

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	OptHL
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	393
LigandCharge	None
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4735960.166075
FMO2-HF: Nuclear repulsion	4606878.17519
FMO2-HF: Total energy	-129081.990885
FMO2-MP2: Total energy	-129444.836806

3D Structure

Snapshot

Ligand structure

UHS

Ligand Interaction

Ligand binding energy (frag 1-144,146-304 : frag 305)

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.
-94.5126	-67.7010	62.6123	-26.2365	-63.1874	-0.0237

Interactive mode: IFIE and PIEDA for fragment #305(A:405:UHS )

Summations of interaction energy for fragment #305(A:405:UHS )

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.
-94.296	-67.483	62.615	-26.237	-63.189	0.025

Interaction energy analysis for fragmet #305(A:405:UHS )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.080

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	0.844	0.910	34.101	-0.170	-0.170	0.000	0.000	0.000	0.000
2	A	2	GLY	0	0.057	0.040	30.803	0.008	0.008	0.000	0.000	0.000	0.000
3	A	3	PHE	0	0.033	0.012	25.339	0.008	0.008	0.000	0.000	0.000	0.000
4	A	4	ARG	1	0.950	0.965	23.103	-0.253	-0.253	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.906	0.957	16.678	-0.384	-0.384	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.011	0.011	19.597	0.040	0.040	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.028	0.023	17.200	0.008	0.008	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.004	-0.015	19.129	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.024	0.004	19.884	0.059	0.059	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.027	0.001	17.684	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.032	0.037	19.558	0.049	0.049	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.889	0.934	21.560	-0.448	-0.448	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.026	0.020	15.852	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.832	-0.906	16.820	0.954	0.954	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.042	-0.008	17.441	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.051	-0.011	16.916	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.055	0.021	11.027	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.009	-0.004	12.258	-0.106	-0.106	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.036	-0.013	9.897	0.292	0.292	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.012	-0.002	8.392	-0.341	-0.341	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.027	0.007	7.922	0.518	0.518	0.000	0.000	0.000	0.000
22	A	22	CYS	0	-0.065	-0.025	9.241	-0.377	-0.377	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.013	0.012	10.177	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.009	-0.010	9.222	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.041	0.005	4.447	0.448	0.549	-0.001	-0.011	-0.089	0.000
26	A	26	THR	0	-0.001	-0.014	6.603	-0.563	-0.563	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.068	-0.030	2.542	0.969	1.818	0.616	-0.548	-0.916	-0.003
28	A	28	ASN	0	-0.035	-0.021	4.882	-1.525	-1.470	-0.001	-0.010	-0.044	0.000
29	A	29	GLY	0	0.015	0.005	7.262	-0.164	-0.164	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.007	-0.005	10.155	0.047	0.047	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.022	-0.013	13.359	-0.099	-0.099	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.000	0.006	16.517	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.743	-0.832	19.545	0.365	0.365	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.849	-0.890	21.514	0.366	0.366	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.013	17.026	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.011	-0.013	12.459	0.066	0.066	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.021	12.872	-0.099	-0.099	0.000	0.000	0.000	0.000
38	A	38	CYS	0	0.001	0.000	7.659	0.253	0.253	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.041	0.023	4.929	-0.186	-0.186	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.823	0.889	6.580	1.636	1.636	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.017	-0.007	1.911	-3.076	-2.478	8.346	-2.666	-6.278	-0.002
42	A	42	VAL	0	-0.009	-0.010	4.199	0.228	0.443	-0.001	-0.034	-0.180	0.000
43	A	43	ILE	0	-0.035	-0.026	6.548	0.295	0.295	0.000	0.000	0.000	0.000
44	A	44	CYS	0	-0.080	-0.019	3.762	-0.275	0.038	0.005	-0.036	-0.282	0.000
45	A	45	THR	0	0.017	-0.006	5.897	0.560	0.560	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.028	-0.019	5.723	-0.275	-0.275	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.927	-0.970	6.441	-0.725	-0.725	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.779	-0.846	6.270	-0.829	-0.829	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.027	-0.003	2.196	-2.509	-1.176	4.814	-1.054	-5.092	0.006
50	A	50	LEU	0	0.030	0.038	3.060	-2.669	-1.430	0.150	-0.532	-0.856	-0.006
51	A	51	ASN	0	-0.049	-0.033	5.773	-0.217	-0.217	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.033	0.047	4.249	0.280	0.396	-0.001	-0.005	-0.110	0.000
53	A	53	ASN	0	-0.008	0.008	7.571	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	TYR	0	0.055	-0.017	3.154	-0.147	0.461	0.037	-0.168	-0.477	-0.001
55	A	55	GLU	-1	-0.886	-0.960	9.565	-0.215	-0.215	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.841	-0.919	13.136	-0.349	-0.349	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.045	-0.028	8.036	0.095	0.095	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.025	-0.018	11.963	0.135	0.135	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.009	0.017	13.458	0.090	0.090	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.802	0.901	14.901	0.306	0.306	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.871	0.973	10.702	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.041	0.029	16.135	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.026	0.015	17.695	0.032	0.032	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.079	0.050	17.936	0.054	0.054	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.045	-0.012	15.709	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.017	0.015	11.700	0.080	0.080	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.016	-0.005	13.270	-0.062	-0.062	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.026	0.023	12.798	0.188	0.188	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.019	0.026	13.776	-0.103	-0.103	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.051	0.026	14.603	0.152	0.152	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.016	0.001	16.937	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.043	-0.029	17.689	0.130	0.130	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.017	0.004	19.812	-0.070	-0.070	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.007	0.002	15.932	0.074	0.074	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	-0.001	17.275	-0.061	-0.061	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.912	0.963	18.935	-0.329	-0.329	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.004	0.007	16.269	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.047	-0.036	19.633	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.001	0.000	20.560	-0.040	-0.040	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.034	-0.010	15.982	0.023	0.023	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.018	0.003	16.858	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	82	MET	0	-0.008	0.015	11.179	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	GLN	0	0.029	0.025	13.938	0.031	0.031	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.054	-0.032	12.846	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	85	CYS	0	-0.002	0.007	7.588	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.010	0.018	8.252	-0.140	-0.140	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.032	-0.024	9.999	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.843	0.923	12.318	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.002	-0.016	12.284	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.898	0.963	16.261	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.011	-0.012	17.988	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.807	-0.895	20.754	0.366	0.366	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.049	-0.016	22.934	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.023	-0.005	22.462	0.029	0.029	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.000	-0.016	19.515	-0.033	-0.033	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.012	0.018	22.328	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.840	0.925	21.148	-0.733	-0.733	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.038	0.027	22.155	0.057	0.057	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.029	0.004	21.748	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.871	0.912	24.649	-0.331	-0.331	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.080	-0.052	21.180	0.040	0.040	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.936	0.967	22.774	-0.374	-0.374	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.008	-0.003	18.166	0.072	0.072	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.008	0.004	20.714	-0.054	-0.054	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.822	0.880	14.452	-0.101	-0.101	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.060	-0.023	16.335	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.053	0.014	19.550	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.030	0.016	18.930	0.055	0.055	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.015	0.013	19.034	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.038	-0.013	20.271	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	111	THR	0	-0.007	-0.028	17.781	0.052	0.052	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.026	-0.004	12.071	-0.037	-0.037	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.028	0.025	15.571	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.011	0.011	9.127	0.039	0.039	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.003	0.013	12.574	-0.139	-0.139	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.060	0.050	8.247	0.265	0.265	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.050	-0.003	9.047	-0.646	-0.646	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.075	0.037	6.150	0.993	0.993	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.004	-0.006	7.576	-0.305	-0.305	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.037	0.011	9.210	-0.442	-0.442	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	-0.009	11.189	-0.362	-0.362	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.003	-0.032	11.943	0.266	0.266	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.072	-0.032	11.054	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.026	0.004	12.621	-0.242	-0.242	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.028	-0.018	12.789	0.210	0.210	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.020	0.004	7.196	-0.187	-0.187	0.000	0.000	0.000	0.000
127	A	127	GLN	0	-0.011	-0.005	13.902	0.184	0.184	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.008	0.014	11.716	0.028	0.028	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.048	0.011	14.196	-0.071	-0.071	0.000	0.000	0.000	0.000
130	A	130	MET	0	-0.001	0.035	13.263	0.060	0.060	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.776	0.862	13.509	-0.365	-0.365	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.034	0.009	16.134	0.016	0.016	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.063	0.001	14.878	0.069	0.069	0.000	0.000	0.000	0.000
134	A	134	PHE	0	0.003	-0.022	14.358	-0.053	-0.053	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.003	-0.002	10.679	0.064	0.064	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.009	-0.013	8.398	-0.143	-0.143	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.865	0.924	8.650	0.079	0.079	0.000	0.000	0.000	0.000
138	A	138	GLY	0	0.013	0.019	7.118	-0.128	-0.128	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.032	-0.024	6.241	-0.607	-0.607	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.009	-0.014	2.283	-0.148	0.819	1.440	-0.780	-1.627	0.005
141	A	141	LEU	0	0.053	0.033	2.620	-7.913	-5.719	1.431	-1.282	-2.344	-0.012
142	A	142	ASN	0	0.025	0.013	2.261	-0.403	4.684	4.466	-3.332	-6.221	0.008
143	A	143	GLY	0	0.045	0.017	2.105	-7.121	-6.639	1.606	-0.003	-2.086	0.006
144	A	144	SER	0	0.002	-0.004	3.147	-4.342	-2.982	0.205	-0.363	-1.202	0.003
146	A	146	GLY	0	0.047	0.009	3.884	-0.339	0.442	-0.007	-0.180	-0.593	0.000
147	A	147	SER	0	-0.053	-0.037	6.933	-0.674	-0.674	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.020	-0.014	9.084	0.102	0.102	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.025	-0.033	12.159	0.031	0.031	0.000	0.000	0.000	0.000
150	A	150	PHE	0	-0.025	-0.032	13.838	-0.135	-0.135	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.030	0.001	17.644	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.040	-0.011	20.936	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.923	-0.956	24.016	0.288	0.288	0.000	0.000	0.000	0.000
154	A	154	TYR	0	0.083	0.036	27.605	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.795	-0.871	28.323	0.374	0.374	0.000	0.000	0.000	0.000
156	A	156	CYS	0	-0.005	0.025	25.848	0.012	0.012	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.013	-0.010	20.104	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.005	-0.002	22.124	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	159	PHE	0	0.047	0.016	16.302	0.043	0.043	0.000	0.000	0.000	0.000
160	A	160	CYS	0	0.003	0.012	15.777	-0.077	-0.077	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.034	0.012	7.093	-0.527	-0.527	0.000	0.000	0.000	0.000
162	A	162	MET	0	0.021	0.036	8.595	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.015	-0.009	1.886	-16.782	-21.888	13.630	-4.021	-4.503	0.041
164	A	164	HIS	0	-0.043	-0.027	3.936	-1.532	-1.154	0.000	-0.047	-0.331	0.000
165	A	165	MET	0	-0.023	-0.016	2.299	-11.904	-7.350	6.393	-3.360	-7.587	0.006
166	A	166	GLU	-1	-0.851	-0.907	1.855	-20.337	-19.084	12.429	-4.113	-9.569	0.010
167	A	167	LEU	0	-0.003	0.002	2.495	-6.796	-4.181	2.122	-1.713	-3.024	-0.023
168	A	168	PRO	0	0.010	-0.005	3.914	-0.857	-0.478	0.000	-0.028	-0.351	0.000
169	A	169	THR	0	-0.008	0.000	4.911	0.064	0.093	-0.001	-0.005	-0.023	0.000
170	A	170	GLY	0	0.000	0.010	6.364	0.149	0.149	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.034	-0.002	6.731	0.042	0.042	0.000	0.000	0.000	0.000
172	A	172	HIS	0	-0.042	-0.032	3.234	0.607	1.753	0.077	-0.327	-0.896	0.000
173	A	173	ALA	0	0.028	0.006	6.456	-1.253	-1.253	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.032	-0.004	6.691	1.114	1.114	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.045	-0.018	8.356	-0.389	-0.389	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.736	-0.849	10.822	0.494	0.494	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.007	-0.007	13.178	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.825	-0.840	15.454	0.151	0.151	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.021	0.024	11.641	-0.095	-0.095	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.005	-0.004	11.229	-0.167	-0.167	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.064	0.019	4.636	0.054	0.150	-0.001	-0.003	-0.092	0.000
182	A	182	TYR	0	-0.078	-0.021	10.881	-0.121	-0.121	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.041	0.014	11.901	0.052	0.052	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.042	-0.018	12.523	-0.026	-0.026	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.012	0.006	7.439	-0.124	-0.124	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.053	0.024	6.249	0.106	0.106	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.676	-0.796	2.577	-3.068	-2.403	0.559	-0.203	-1.021	0.002
188	A	188	ARG	1	0.848	0.906	2.869	-0.364	1.055	0.923	-0.393	-1.948	-0.009
189	A	189	GLN	0	0.018	0.011	2.383	-3.380	-0.318	3.305	-1.311	-5.057	-0.006
190	A	190	THR	0	-0.029	-0.025	3.392	0.631	0.656	0.074	0.291	-0.390	0.000
191	A	191	ALA	0	0.003	-0.004	5.810	-0.141	-0.141	0.000	0.000	0.000	0.000
192	A	192	GLN	0	0.003	0.011	5.036	0.661	0.661	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.012	0.007	8.252	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	ALA	0	0.018	0.011	11.079	0.075	0.075	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.024	0.012	12.464	-0.065	-0.065	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.029	0.001	16.121	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.777	-0.847	15.103	0.175	0.175	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.005	-0.019	18.315	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.032	-0.013	20.432	0.032	0.032	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.011	0.002	18.852	-0.015	-0.015	0.000	0.000	0.000	0.000
201	A	201	THR	0	0.032	-0.026	23.222	0.013	0.013	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.016	0.002	26.052	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.018	-0.029	21.327	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.017	0.033	24.708	0.008	0.008	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.004	0.004	26.492	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.025	27.263	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	207	TRP	0	0.005	0.006	25.399	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	0.002	27.727	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.010	-0.042	30.912	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.015	0.006	29.004	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	211	ALA	0	0.007	0.007	30.588	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.007	0.017	32.020	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.006	0.010	33.430	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.081	-0.057	31.674	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.022	-0.001	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.777	-0.843	32.204	0.083	0.083	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.871	0.905	34.964	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	218	TRP	0	-0.036	-0.007	32.509	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.005	-0.009	33.338	-0.007	-0.007	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.011	36.651	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	221	ASN	0	0.017	0.020	39.106	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.943	0.966	41.668	-0.015	-0.015	0.000	0.000	0.000	0.000
223	A	223	PHE	0	-0.040	-0.012	41.443	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	224	THR	0	0.063	0.001	41.717	0.004	0.004	0.000	0.000	0.000	0.000
225	A	225	THR	0	-0.037	-0.037	38.118	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	226	THR	0	0.049	0.032	40.884	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.066	0.030	35.566	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.009	36.920	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.799	-0.869	38.265	-0.023	-0.023	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.038	0.015	31.193	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.015	-0.010	33.213	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	LEU	0	-0.041	-0.005	33.550	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.001	0.002	33.406	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.018	0.004	30.065	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	MET	0	0.023	0.014	29.414	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.897	0.973	29.330	0.071	0.071	0.000	0.000	0.000	0.000
237	A	237	TYR	0	-0.002	-0.002	28.464	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.032	-0.007	24.100	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	TYR	0	0.002	-0.008	24.470	0.024	0.024	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.868	-0.899	23.772	0.029	0.029	0.000	0.000	0.000	0.000
241	A	241	PRO	0	-0.020	-0.001	26.582	0.005	0.005	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.004	0.008	29.861	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.032	-0.004	31.404	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.002	-0.028	33.729	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.837	-0.913	32.402	0.073	0.073	0.000	0.000	0.000	0.000
246	A	246	HIS	0	0.007	0.008	27.546	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	VAL	0	-0.016	-0.008	31.989	0.009	0.009	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.832	-0.908	35.357	0.077	0.077	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.056	-0.031	29.666	0.009	0.009	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.043	-0.017	30.359	0.013	0.013	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.033	33.722	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.031	-0.021	34.226	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.027	0.020	30.785	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.030	-0.011	35.498	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.019	-0.015	38.288	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	GLN	0	-0.045	-0.018	36.215	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	THR	0	-0.061	-0.058	36.494	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.008	0.018	39.701	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.032	0.001	38.431	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	260	ALA	0	0.056	0.051	39.376	0.008	0.008	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.039	0.010	35.072	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.002	-0.005	36.724	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.752	-0.832	39.036	0.030	0.030	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.013	0.027	33.906	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	265	CYS	0	-0.056	-0.028	34.461	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	266	ALA	0	0.008	0.014	35.490	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.008	-0.022	35.982	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	268	LEU	0	-0.020	-0.003	29.286	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.863	0.916	32.949	0.007	0.007	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-0.861	-0.940	35.032	-0.024	-0.024	0.000	0.000	0.000	0.000
271	A	271	LEU	0	0.019	0.020	31.397	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.041	0.000	28.685	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	GLN	0	-0.088	-0.044	31.818	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	274	ASN	0	-0.093	-0.045	35.041	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.003	0.009	31.407	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.022	-0.012	28.013	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	ASN	0	-0.056	-0.033	32.284	0.012	0.012	0.000	0.000	0.000	0.000
278	A	278	GLY	0	0.022	0.013	31.913	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.865	0.951	32.824	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.020	-0.001	28.531	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	281	ILE	0	-0.031	0.002	29.007	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.024	-0.016	27.563	0.008	0.008	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.027	-0.006	26.690	0.015	0.015	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.021	-0.038	22.848	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	285	ALA	0	0.010	-0.008	24.900	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.043	-0.009	20.257	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	287	LEU	0	0.006	-0.002	24.832	0.020	0.020	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.757	-0.815	20.418	0.167	0.167	0.000	0.000	0.000	0.000
289	A	289	ASP	-1	-0.744	-0.800	19.579	0.173	0.173	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.793	-0.885	15.101	0.501	0.501	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.031	-0.007	19.543	0.053	0.053	0.000	0.000	0.000	0.000
292	A	292	THR	0	-0.007	-0.004	22.192	-0.042	-0.042	0.000	0.000	0.000	0.000
293	A	293	PRO	0	0.040	-0.006	24.584	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	PHE	0	0.026	0.012	26.320	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.669	-0.753	22.186	0.401	0.401	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.005	0.008	25.545	0.005	0.005	0.000	0.000	0.000	0.000
297	A	297	VAL	0	0.051	0.028	28.273	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.905	0.975	23.496	-0.381	-0.381	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.016	-0.010	24.483	-0.016	-0.016	0.000	0.000	0.000	0.000
300	A	300	CYS	0	-0.084	-0.047	28.533	-0.009	-0.009	0.000	0.000	0.000	0.000
301	A	301	SER	0	-0.083	-0.057	32.020	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	302	GLY	0	-0.029	0.003	31.195	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	303	VAL	0	-0.043	-0.027	29.672	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	THR	-1	-0.885	-0.920	29.355	0.356	0.356	0.000	0.000	0.000	0.000
306	A	501	HOH	0	-0.024	-0.038	18.355	0.025	0.025	0.000	0.000	0.000	0.000
307	A	502	HOH	0	0.032	0.020	32.591	0.000	0.000	0.000	0.000	0.000	0.000
308	A	503	HOH	0	-0.053	-0.040	11.395	-0.004	-0.004	0.000	0.000	0.000	0.000
309	A	504	HOH	0	-0.008	-0.027	12.057	0.023	0.023	0.000	0.000	0.000	0.000
310	A	505	HOH	0	-0.025	-0.035	20.305	0.013	0.013	0.000	0.000	0.000	0.000
311	A	506	HOH	0	-0.063	-0.057	21.792	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	507	HOH	0	-0.001	0.000	39.867	0.002	0.002	0.000	0.000	0.000	0.000
313	A	508	HOH	0	0.021	0.006	17.160	0.016	0.016	0.000	0.000	0.000	0.000
314	A	509	HOH	0	-0.008	-0.002	20.467	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	510	HOH	0	-0.008	0.000	18.290	-0.029	-0.029	0.000	0.000	0.000	0.000
316	A	511	HOH	0	-0.037	-0.036	22.037	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	513	HOH	0	-0.016	-0.016	40.292	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	514	HOH	0	-0.038	-0.030	21.891	0.013	0.013	0.000	0.000	0.000	0.000
319	A	515	HOH	0	0.019	0.008	16.838	0.024	0.024	0.000	0.000	0.000	0.000
320	A	516	HOH	0	-0.028	-0.014	37.593	0.002	0.002	0.000	0.000	0.000	0.000
321	A	517	HOH	0	-0.014	-0.013	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	519	HOH	0	-0.031	-0.052	23.561	0.014	0.014	0.000	0.000	0.000	0.000
323	A	521	HOH	0	-0.021	-0.026	22.784	0.004	0.004	0.000	0.000	0.000	0.000
324	A	522	HOH	0	-0.024	-0.015	12.241	0.100	0.100	0.000	0.000	0.000	0.000
325	A	523	HOH	0	-0.042	-0.036	25.858	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	524	HOH	0	-0.026	-0.035	27.567	0.010	0.010	0.000	0.000	0.000	0.000
327	A	525	HOH	0	-0.004	-0.016	17.529	0.002	0.002	0.000	0.000	0.000	0.000
328	A	526	HOH	0	-0.019	-0.027	10.657	0.147	0.147	0.000	0.000	0.000	0.000
329	A	527	HOH	0	0.008	-0.011	18.076	0.024	0.024	0.000	0.000	0.000	0.000
330	A	528	HOH	0	-0.062	-0.052	33.339	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	529	HOH	0	-0.018	-0.019	20.164	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	530	HOH	0	-0.049	-0.033	19.802	0.009	0.009	0.000	0.000	0.000	0.000
333	A	532	HOH	0	-0.036	-0.033	21.035	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	536	HOH	0	0.033	0.016	18.737	-0.039	-0.039	0.000	0.000	0.000	0.000
335	A	537	HOH	0	-0.048	-0.038	43.255	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	540	HOH	0	-0.014	-0.025	25.384	0.008	0.008	0.000	0.000	0.000	0.000
337	A	541	HOH	0	-0.038	-0.043	9.871	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	542	HOH	0	-0.029	-0.019	20.676	0.001	0.001	0.000	0.000	0.000	0.000
339	A	543	HOH	0	-0.036	-0.041	12.955	0.028	0.028	0.000	0.000	0.000	0.000
340	A	545	HOH	0	0.006	0.008	12.390	-0.024	-0.024	0.000	0.000	0.000	0.000
341	A	546	HOH	0	-0.027	-0.024	18.704	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	550	HOH	0	0.013	-0.003	23.465	0.006	0.006	0.000	0.000	0.000	0.000
343	A	552	HOH	0	0.007	0.002	41.661	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	553	HOH	0	-0.027	-0.028	19.967	0.009	0.009	0.000	0.000	0.000	0.000
345	A	555	HOH	0	0.007	-0.008	20.157	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	558	HOH	0	-0.023	-0.026	18.148	0.032	0.032	0.000	0.000	0.000	0.000
347	A	561	HOH	0	0.004	0.005	23.864	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	562	HOH	0	-0.010	-0.005	43.152	0.002	0.002	0.000	0.000	0.000	0.000
349	A	564	HOH	0	-0.027	-0.032	43.389	0.002	0.002	0.000	0.000	0.000	0.000
350	A	565	HOH	0	-0.014	-0.015	21.071	-0.017	-0.017	0.000	0.000	0.000	0.000
351	A	567	HOH	0	-0.014	-0.009	24.097	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	568	HOH	0	-0.038	-0.041	31.326	0.000	0.000	0.000	0.000	0.000	0.000
353	A	573	HOH	0	-0.019	-0.011	10.269	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	576	HOH	0	0.029	-0.003	19.213	0.014	0.014	0.000	0.000	0.000	0.000
355	A	582	HOH	0	-0.028	-0.029	5.216	0.057	0.057	0.000	0.000	0.000	0.000
356	A	583	HOH	0	-0.053	-0.047	25.652	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	587	HOH	0	0.021	0.013	16.626	0.011	0.011	0.000	0.000	0.000	0.000
358	A	588	HOH	0	0.010	0.007	20.141	-0.017	-0.017	0.000	0.000	0.000	0.000
359	A	589	HOH	0	0.017	0.009	12.309	-0.052	-0.052	0.000	0.000	0.000	0.000
360	A	591	HOH	0	0.031	0.012	41.321	0.003	0.003	0.000	0.000	0.000	0.000
361	A	595	HOH	0	0.004	-0.008	26.212	0.003	0.003	0.000	0.000	0.000	0.000
362	A	596	HOH	0	0.027	0.013	14.621	-0.008	-0.008	0.000	0.000	0.000	0.000
363	A	597	HOH	0	0.005	-0.007	22.484	0.011	0.011	0.000	0.000	0.000	0.000
364	A	605	HOH	0	-0.036	-0.047	20.553	0.003	0.003	0.000	0.000	0.000	0.000
365	A	607	HOH	0	0.002	-0.002	41.302	0.001	0.001	0.000	0.000	0.000	0.000
366	A	610	HOH	0	-0.005	-0.017	40.572	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	611	HOH	0	-0.058	-0.045	27.796	0.013	0.013	0.000	0.000	0.000	0.000
368	A	612	HOH	0	0.001	-0.019	10.287	0.049	0.049	0.000	0.000	0.000	0.000
369	A	613	HOH	0	-0.028	-0.028	22.990	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	614	HOH	0	-0.021	-0.018	27.198	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	616	HOH	0	-0.043	-0.036	14.760	-0.034	-0.034	0.000	0.000	0.000	0.000
372	A	619	HOH	0	-0.033	-0.031	8.432	0.107	0.107	0.000	0.000	0.000	0.000
373	A	620	HOH	0	0.004	-0.010	9.965	-0.079	-0.079	0.000	0.000	0.000	0.000
374	A	626	HOH	0	-0.028	-0.023	17.765	0.003	0.003	0.000	0.000	0.000	0.000
375	A	631	HOH	0	0.001	-0.001	25.613	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	634	HOH	0	0.031	0.014	21.945	0.016	0.016	0.000	0.000	0.000	0.000
377	A	636	HOH	0	-0.014	-0.019	18.431	-0.021	-0.021	0.000	0.000	0.000	0.000
378	A	638	HOH	0	-0.028	-0.023	43.723	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	642	HOH	0	0.015	0.005	40.241	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	644	HOH	0	0.003	0.001	20.012	-0.002	-0.002	0.000	0.000	0.000	0.000
381	A	648	HOH	0	-0.020	-0.023	23.415	-0.015	-0.015	0.000	0.000	0.000	0.000
382	A	649	HOH	0	-0.038	-0.027	19.968	-0.015	-0.015	0.000	0.000	0.000	0.000
383	A	650	HOH	0	-0.038	-0.025	26.373	0.003	0.003	0.000	0.000	0.000	0.000
384	A	651	HOH	0	-0.034	-0.031	26.220	-0.011	-0.011	0.000	0.000	0.000	0.000
385	A	652	HOH	0	-0.018	-0.007	24.826	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	653	HOH	0	-0.021	-0.022	19.795	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	654	HOH	0	-0.053	-0.047	28.272	0.005	0.005	0.000	0.000	0.000	0.000
388	A	657	HOH	0	-0.001	-0.003	23.025	0.013	0.013	0.000	0.000	0.000	0.000
389	A	659	HOH	0	-0.015	-0.012	11.834	-0.076	-0.076	0.000	0.000	0.000	0.000
390	A	661	HOH	0	-0.021	-0.024	29.263	0.001	0.001	0.000	0.000	0.000	0.000
391	A	662	HOH	0	0.014	0.020	21.483	-0.012	-0.012	0.000	0.000	0.000	0.000
392	A	663	HOH	0	-0.030	-0.027	25.825	0.001	0.001	0.000	0.000	0.000	0.000
393	A	665	HOH	0	0.027	0.023	40.952	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #305(A:405:UHS )