FMO DATABASE

FMODB ID: X169Z

Calculation Name: 2O6Y-A-Xray32

Preferred Name:

Target Type:

Ligand Name: {2-[(1s)-1-aminoethyl]-4-methylidene-5-oxo-4,5-dihydro-1h-imidazol-1-yl}acetic acid

ligand 3-letter code: MDO

PDB ID: 2O6Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q3IWB0

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	840
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-11082477.286658
FMO2-HF: Nuclear repulsion	10867801.032116
FMO2-HF: Total energy	-214676.254542
FMO2-MP2: Total energy	-215296.406257

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:6:ACE)

Summations of interaction energy for fragment #1(A:6:ACE)

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.
2.778	3.711	0	-0.465	-0.468	0

Interaction energy analysis for fragmet #1(A:6:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.053 / q_NPA : 0.014

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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	8	LYS	1	0.884	0.941	3.733	2.157	3.090	-0.465	-0.468
4	A	9	PRO	0	0.034	0.024	5.334	0.369	0.369	0.000	0.000
5	A	10	ALA	0	-0.015	-0.005	8.214	0.006	0.006	0.000	0.000
6	A	11	VAL	0	-0.014	0.005	11.749	0.057	0.057	0.000	0.000
7	A	12	GLU	-1	-0.974	-1.008	15.019	-0.236	-0.236	0.000	0.000
8	A	13	LEU	0	-0.023	-0.014	18.041	0.024	0.024	0.000	0.000
9	A	14	ASP	-1	-0.776	-0.890	21.098	-0.122	-0.122	0.000	0.000
10	A	15	ARG	1	0.881	0.928	24.461	0.094	0.094	0.000	0.000
11	A	16	HIS	0	0.018	0.013	24.962	-0.001	-0.001	0.000	0.000
12	A	17	ILE	0	-0.014	0.012	18.544	-0.016	-0.016	0.000	0.000
13	A	18	ASP	-1	-0.818	-0.898	19.520	-0.093	-0.093	0.000	0.000
14	A	19	LEU	0	0.010	-0.019	20.674	-0.011	-0.011	0.000	0.000
15	A	20	ASP	-1	-0.834	-0.908	16.984	-0.042	-0.042	0.000	0.000
16	A	21	GLN	0	-0.018	-0.021	15.845	-0.002	-0.002	0.000	0.000
17	A	22	ALA	0	0.013	0.001	16.321	-0.027	-0.027	0.000	0.000
18	A	23	HIS	0	0.020	-0.006	15.654	-0.003	-0.003	0.000	0.000
19	A	24	ALA	0	-0.010	0.019	12.340	0.001	0.001	0.000	0.000
20	A	25	VAL	0	-0.008	0.003	12.925	-0.034	-0.034	0.000	0.000
21	A	26	ALA	0	0.008	0.008	14.888	-0.008	-0.008	0.000	0.000
22	A	27	SER	0	-0.047	-0.022	13.810	0.007	0.007	0.000	0.000
23	A	28	GLY	0	0.053	0.027	12.217	0.030	0.030	0.000	0.000
24	A	29	GLY	0	-0.024	-0.002	9.015	-0.079	-0.079	0.000	0.000
25	A	30	ALA	0	-0.016	-0.011	8.424	-0.149	-0.149	0.000	0.000
26	A	31	ARG	1	0.953	0.984	9.855	0.752	0.752	0.000	0.000
27	A	32	ILE	0	0.019	0.014	12.204	0.034	0.034	0.000	0.000
28	A	33	VAL	0	-0.005	0.010	15.757	-0.006	-0.006	0.000	0.000
29	A	34	LEU	0	-0.027	0.004	17.788	0.020	0.020	0.000	0.000
30	A	35	ALA	0	0.073	0.032	21.514	-0.006	-0.006	0.000	0.000
31	A	36	PRO	0	0.011	-0.004	22.560	0.014	0.014	0.000	0.000
32	A	37	PRO	0	0.055	0.034	25.269	0.008	0.008	0.000	0.000
33	A	38	ALA	0	0.072	0.040	25.113	0.011	0.011	0.000	0.000
34	A	39	ARG	1	0.917	0.969	25.478	0.155	0.155	0.000	0.000
35	A	40	ASP	-1	-0.859	-0.909	27.462	-0.106	-0.106	0.000	0.000
36	A	41	ARG	1	0.813	0.925	27.474	0.117	0.117	0.000	0.000
37	A	42	CYS	0	-0.016	0.005	28.806	0.007	0.007	0.000	0.000
38	A	43	ARG	1	0.992	1.011	28.521	0.123	0.123	0.000	0.000
39	A	44	ALA	0	0.030	0.025	33.011	0.006	0.006	0.000	0.000
40	A	45	SER	0	0.004	-0.002	34.357	0.005	0.005	0.000	0.000
41	A	46	GLU	-1	-0.829	-0.882	33.173	-0.086	-0.086	0.000	0.000
42	A	47	ALA	0	-0.036	-0.013	35.981	0.005	0.005	0.000	0.000
43	A	48	ARG	1	0.903	0.948	37.156	0.068	0.068	0.000	0.000
44	A	49	LEU	0	0.025	0.028	37.745	0.004	0.004	0.000	0.000
45	A	50	GLY	0	0.028	0.014	40.271	0.003	0.003	0.000	0.000
46	A	51	ALA	0	-0.017	-0.015	41.947	0.003	0.003	0.000	0.000
47	A	52	VAL	0	0.031	0.019	43.709	0.003	0.003	0.000	0.000
48	A	53	ILE	0	-0.013	0.003	41.708	0.003	0.003	0.000	0.000
49	A	54	ARG	1	0.855	0.921	43.363	0.053	0.053	0.000	0.000
50	A	55	GLU	-1	-0.817	-0.891	47.905	-0.040	-0.040	0.000	0.000
51	A	56	ALA	0	-0.019	0.007	49.424	0.002	0.002	0.000	0.000
52	A	57	ARG	1	0.865	0.935	48.071	0.040	0.040	0.000	0.000
53	A	58	HIS	0	0.014	0.007	49.204	-0.002	-0.002	0.000	0.000
54	A	59	VAL	0	0.018	-0.003	44.062	0.000	0.000	0.000	0.000
55	A	60	TYR	0	0.034	0.011	42.773	0.001	0.001	0.000	0.000
56	A	61	GLY	0	0.019	-0.003	43.176	-0.002	-0.002	0.000	0.000
57	A	62	LEU	0	-0.059	-0.016	41.467	-0.002	-0.002	0.000	0.000
58	A	63	THR	0	0.056	0.028	45.167	0.000	0.000	0.000	0.000
59	A	64	THR	0	-0.040	-0.004	47.837	0.002	0.002	0.000	0.000
60	A	65	GLY	0	0.010	0.023	47.568	-0.001	-0.001	0.000	0.000
61	A	66	PHE	0	0.024	-0.013	42.785	-0.001	-0.001	0.000	0.000
62	A	67	GLY	0	0.069	0.034	46.376	0.002	0.002	0.000	0.000
63	A	68	PRO	0	0.035	0.009	47.870	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.037	-0.013	49.697	0.001	0.001	0.000	0.000
65	A	70	ALA	0	0.025	0.029	49.184	0.000	0.000	0.000	0.000
66	A	71	ASN	0	0.049	0.032	50.822	-0.001	-0.001	0.000	0.000
67	A	72	ARG	1	0.866	0.936	53.031	0.024	0.024	0.000	0.000
68	A	73	LEU	0	0.033	0.016	52.337	-0.001	-0.001	0.000	0.000
69	A	74	ILE	0	-0.050	-0.026	49.159	0.001	0.001	0.000	0.000
70	A	75	SER	0	0.007	-0.023	51.338	-0.001	-0.001	0.000	0.000
71	A	76	GLY	0	0.116	0.047	48.806	-0.001	-0.001	0.000	0.000
72	A	77	GLU	-1	-0.878	-0.910	48.032	-0.034	-0.034	0.000	0.000
73	A	78	ASN	0	-0.049	-0.036	48.737	0.000	0.000	0.000	0.000
74	A	79	VAL	0	0.027	0.021	43.237	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.927	0.974	41.148	0.051	0.051	0.000	0.000
76	A	81	THR	0	0.046	0.009	42.556	-0.002	-0.002	0.000	0.000
77	A	82	LEU	0	-0.029	0.010	44.521	0.000	0.000	0.000	0.000
78	A	83	GLN	0	0.056	0.015	39.527	-0.002	-0.002	0.000	0.000
79	A	84	ALA	0	0.029	0.034	39.796	-0.001	-0.001	0.000	0.000
80	A	85	ASN	0	0.014	-0.030	40.630	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.034	0.009	39.462	0.002	0.002	0.000	0.000
82	A	87	VAL	0	0.010	-0.002	35.716	0.001	0.001	0.000	0.000
83	A	88	HIS	0	-0.005	0.002	38.417	-0.001	-0.001	0.000	0.000
84	A	89	HIS	0	-0.040	-0.008	40.634	0.002	0.002	0.000	0.000
85	A	90	LEU	0	0.028	0.016	38.266	0.002	0.002	0.000	0.000
86	A	91	ALA	0	0.003	0.024	36.982	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.062	-0.043	38.078	0.002	0.002	0.000	0.000
88	A	93	GLY	0	0.024	0.002	36.317	0.002	0.002	0.000	0.000
89	A	94	VAL	0	-0.027	-0.003	37.085	0.001	0.001	0.000	0.000
90	A	95	GLY	0	-0.001	-0.020	35.730	-0.001	-0.001	0.000	0.000
91	A	96	PRO	0	0.012	0.024	31.067	-0.003	-0.003	0.000	0.000
92	A	97	VAL	0	0.070	0.039	27.093	-0.001	-0.001	0.000	0.000
93	A	98	LEU	0	-0.016	0.015	26.396	0.005	0.005	0.000	0.000
94	A	99	ASP	-1	-0.779	-0.873	22.722	-0.029	-0.029	0.000	0.000
95	A	100	TRP	0	0.018	-0.014	13.717	-0.008	-0.008	0.000	0.000
96	A	101	THR	0	0.010	-0.007	17.753	-0.013	-0.013	0.000	0.000
97	A	102	THR	0	-0.006	-0.021	19.621	-0.012	-0.012	0.000	0.000
98	A	103	ALA	0	-0.043	-0.015	22.994	-0.005	-0.005	0.000	0.000
99	A	104	ARG	1	0.792	0.879	14.772	0.194	0.194	0.000	0.000
100	A	105	ALA	0	0.009	0.015	20.938	-0.012	-0.012	0.000	0.000
101	A	106	MET	0	-0.057	-0.011	22.075	0.002	0.002	0.000	0.000
102	A	107	VAL	0	-0.006	-0.011	22.201	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.015	0.003	19.028	-0.004	-0.004	0.000	0.000
104	A	109	ALA	0	0.013	0.015	22.476	-0.001	-0.001	0.000	0.000
105	A	110	ARG	1	0.801	0.883	25.638	0.076	0.076	0.000	0.000
106	A	111	LEU	0	0.000	-0.002	21.443	0.001	0.001	0.000	0.000
107	A	112	VAL	0	0.020	0.008	23.205	-0.002	-0.002	0.000	0.000
108	A	113	SER	0	-0.007	0.016	25.635	0.005	0.005	0.000	0.000
109	A	114	ILE	0	0.000	0.005	28.065	0.003	0.003	0.000	0.000
110	A	115	ALA	0	0.020	0.012	25.631	0.002	0.002	0.000	0.000
111	A	116	GLN	0	-0.077	-0.044	27.595	0.003	0.003	0.000	0.000
112	A	117	GLY	0	-0.042	-0.011	30.658	0.005	0.005	0.000	0.000
113	A	118	ALA	0	0.019	0.001	32.741	0.005	0.005	0.000	0.000
114	A	119	SER	0	0.027	0.009	32.889	0.003	0.003	0.000	0.000
115	A	120	GLY	0	0.016	0.020	34.977	0.003	0.003	0.000	0.000
116	A	121	ALA	0	-0.022	-0.010	30.900	0.001	0.001	0.000	0.000
117	A	122	SER	0	0.025	0.013	32.246	-0.005	-0.005	0.000	0.000
118	A	123	GLU	-1	-0.903	-0.966	28.587	-0.128	-0.128	0.000	0.000
119	A	124	GLY	0	0.004	0.009	27.434	-0.012	-0.012	0.000	0.000
120	A	125	THR	0	-0.001	-0.029	27.285	-0.007	-0.007	0.000	0.000
121	A	126	ILE	0	0.006	0.002	24.603	-0.005	-0.005	0.000	0.000
122	A	127	ALA	0	-0.007	-0.004	23.314	-0.013	-0.013	0.000	0.000
123	A	128	ARG	1	0.814	0.918	22.516	0.126	0.126	0.000	0.000
124	A	129	LEU	0	0.003	0.005	22.865	-0.004	-0.004	0.000	0.000
125	A	130	ILE	0	-0.007	-0.002	18.509	-0.011	-0.011	0.000	0.000
126	A	131	ASP	-1	-0.816	-0.894	18.199	-0.243	-0.243	0.000	0.000
127	A	132	LEU	0	-0.001	0.022	17.889	-0.017	-0.017	0.000	0.000
128	A	133	LEU	0	0.031	0.028	17.114	-0.008	-0.008	0.000	0.000
129	A	134	ASN	0	-0.039	0.004	13.814	-0.069	-0.069	0.000	0.000
130	A	135	SER	0	-0.021	-0.003	13.257	-0.046	-0.046	0.000	0.000
131	A	136	GLU	-1	-0.882	-0.960	10.917	-0.302	-0.302	0.000	0.000
132	A	137	LEU	0	-0.016	0.001	14.555	0.041	0.041	0.000	0.000
133	A	138	ALA	0	0.032	0.027	18.291	-0.016	-0.016	0.000	0.000
134	A	139	PRO	0	0.001	0.019	20.966	0.009	0.009	0.000	0.000
135	A	140	ALA	0	0.047	0.024	24.687	0.005	0.005	0.000	0.000
136	A	141	VAL	0	-0.014	-0.024	26.939	0.001	0.001	0.000	0.000
137	A	142	PRO	0	-0.011	0.022	29.549	0.003	0.003	0.000	0.000
138	A	143	SER	0	0.030	0.006	31.110	-0.002	-0.002	0.000	0.000
139	A	144	ARG	1	0.887	0.940	32.516	0.010	0.010	0.000	0.000
140	A	145	GLY	0	0.094	0.036	36.268	-0.001	-0.001	0.000	0.000
141	A	146	THR	0	-0.040	0.008	35.010	0.000	0.000	0.000	0.000
142	A	147	VAL	0	0.053	0.028	38.300	0.002	0.002	0.000	0.000
143	A	148	GLY	0	-0.031	-0.031	37.135	0.001	0.001	0.000	0.000
144	A	149	MDO	0	0.160	0.111	37.111	-0.008	-0.008	0.000	0.000
145	A	152	ASP	-1	-0.979	-0.955	32.844	-0.035	-0.035	0.000	0.000
146	A	153	LEU	0	0.056	-0.008	34.126	-0.003	-0.003	0.000	0.000
147	A	154	THR	0	0.017	0.020	35.676	-0.001	-0.001	0.000	0.000
148	A	155	PRO	0	-0.012	-0.006	31.047	-0.001	-0.001	0.000	0.000
149	A	156	LEU	0	0.043	0.016	29.529	-0.004	-0.004	0.000	0.000
150	A	157	ALA	0	0.008	0.018	31.878	-0.004	-0.004	0.000	0.000
151	A	158	HIS	0	0.038	0.008	31.783	0.001	0.001	0.000	0.000
152	A	159	MET	0	0.020	0.029	26.726	-0.004	-0.004	0.000	0.000
153	A	160	VAL	0	-0.005	0.000	28.846	-0.006	-0.006	0.000	0.000
154	A	161	LEU	0	0.008	0.005	30.967	-0.002	-0.002	0.000	0.000
155	A	162	CYS	0	-0.066	-0.006	27.072	0.001	0.001	0.000	0.000
156	A	163	LEU	0	-0.001	0.012	24.412	-0.004	-0.004	0.000	0.000
157	A	164	GLN	0	0.005	0.009	27.567	-0.002	-0.002	0.000	0.000
158	A	165	GLY	0	0.014	0.014	28.913	0.002	0.002	0.000	0.000
159	A	166	ARG	1	0.810	0.900	29.846	0.052	0.052	0.000	0.000
160	A	167	GLY	0	0.022	0.001	30.497	0.005	0.005	0.000	0.000
161	A	168	ASP	-1	-0.760	-0.865	27.831	-0.040	-0.040	0.000	0.000
162	A	169	PHE	0	-0.016	-0.012	22.580	-0.007	-0.007	0.000	0.000
163	A	170	LEU	0	-0.043	-0.025	22.196	0.010	0.010	0.000	0.000
164	A	171	ASP	-1	-0.758	-0.864	18.070	-0.033	-0.033	0.000	0.000
165	A	172	ARG	1	0.915	0.933	9.247	0.118	0.118	0.000	0.000
166	A	173	ASP	-1	-0.885	-0.920	16.987	0.052	0.052	0.000	0.000
167	A	174	GLY	0	-0.068	-0.025	19.559	0.005	0.005	0.000	0.000
168	A	175	THR	0	-0.046	-0.020	21.294	-0.004	-0.004	0.000	0.000
169	A	176	ARG	1	0.866	0.916	23.136	0.018	0.018	0.000	0.000
170	A	177	LEU	0	-0.044	-0.010	21.084	0.003	0.003	0.000	0.000
171	A	178	ASP	-1	-0.774	-0.882	25.737	-0.048	-0.048	0.000	0.000
172	A	179	GLY	0	0.027	-0.005	27.041	-0.006	-0.006	0.000	0.000
173	A	180	ALA	0	-0.009	-0.010	27.123	-0.008	-0.008	0.000	0.000
174	A	181	GLU	-1	-0.716	-0.851	23.119	-0.069	-0.069	0.000	0.000
175	A	182	GLY	0	-0.016	0.001	22.792	-0.008	-0.008	0.000	0.000
176	A	183	LEU	0	-0.018	-0.011	22.123	-0.015	-0.015	0.000	0.000
177	A	184	ARG	1	0.857	0.940	20.923	0.063	0.063	0.000	0.000
178	A	185	ARG	1	0.830	0.916	18.256	0.043	0.043	0.000	0.000
179	A	186	GLY	0	0.003	-0.002	17.841	-0.017	-0.017	0.000	0.000
180	A	187	ARG	1	0.880	0.949	16.259	0.174	0.174	0.000	0.000
181	A	188	LEU	0	-0.032	-0.001	19.352	-0.016	-0.016	0.000	0.000
182	A	189	GLN	0	0.028	0.009	22.406	0.015	0.015	0.000	0.000
183	A	190	PRO	0	0.005	0.015	25.819	-0.002	-0.002	0.000	0.000
184	A	191	LEU	0	-0.002	-0.009	28.660	-0.002	-0.002	0.000	0.000
185	A	192	ASP	-1	-0.854	-0.896	29.782	-0.065	-0.065	0.000	0.000
186	A	193	LEU	0	0.027	0.022	32.832	-0.003	-0.003	0.000	0.000
187	A	194	SER	0	-0.032	-0.026	35.265	0.005	0.005	0.000	0.000
188	A	195	HIS	0	0.012	-0.007	34.862	0.006	0.006	0.000	0.000
189	A	196	ARG	1	0.876	0.955	37.877	0.049	0.049	0.000	0.000
190	A	197	ASP	-1	-0.666	-0.805	33.404	-0.078	-0.078	0.000	0.000
191	A	198	ALA	0	0.038	0.021	34.842	-0.003	-0.003	0.000	0.000
192	A	199	LEU	0	0.017	0.009	35.332	-0.001	-0.001	0.000	0.000
193	A	200	ALA	0	-0.033	0.016	32.766	0.000	0.000	0.000	0.000
194	A	201	LEU	0	-0.025	-0.011	29.090	-0.005	-0.005	0.000	0.000
195	A	202	VAL	0	-0.025	-0.006	31.954	0.001	0.001	0.000	0.000
196	A	203	ASN	0	-0.013	-0.048	33.813	0.006	0.006	0.000	0.000
197	A	204	GLY	0	0.033	0.031	33.436	-0.004	-0.004	0.000	0.000
198	A	205	THR	0	-0.016	-0.014	32.768	0.001	0.001	0.000	0.000
199	A	206	SER	0	0.030	0.009	28.323	0.001	0.001	0.000	0.000
200	A	207	ALA	0	0.021	0.006	28.133	-0.003	-0.003	0.000	0.000
201	A	208	MET	0	-0.073	0.000	28.924	0.002	0.002	0.000	0.000
202	A	209	THR	0	0.015	0.015	26.743	0.004	0.004	0.000	0.000
203	A	210	GLY	0	0.015	0.005	24.872	-0.002	-0.002	0.000	0.000
204	A	211	ILE	0	-0.037	-0.032	24.731	0.002	0.002	0.000	0.000
205	A	212	ALA	0	0.033	0.014	26.447	0.005	0.005	0.000	0.000
206	A	213	LEU	0	0.001	0.006	21.050	0.004	0.004	0.000	0.000
207	A	214	VAL	0	0.002	0.000	21.128	0.002	0.002	0.000	0.000
208	A	215	ASN	0	0.024	-0.009	22.936	0.012	0.012	0.000	0.000
209	A	216	ALA	0	-0.006	-0.001	24.310	0.007	0.007	0.000	0.000
210	A	217	HIS	0	-0.092	-0.024	17.099	0.002	0.002	0.000	0.000
211	A	218	ALA	0	0.023	0.022	21.724	0.011	0.011	0.000	0.000
212	A	219	CYS	0	-0.007	-0.011	23.115	0.009	0.009	0.000	0.000
213	A	220	ARG	1	0.854	0.942	17.613	0.001	0.001	0.000	0.000
214	A	221	HIS	0	0.072	0.067	17.584	0.013	0.013	0.000	0.000
215	A	222	LEU	0	0.014	0.017	22.614	0.006	0.006	0.000	0.000
216	A	223	GLY	0	0.018	0.012	25.979	0.001	0.001	0.000	0.000
217	A	224	ASN	0	-0.038	-0.033	22.045	-0.004	-0.004	0.000	0.000
218	A	225	TRP	0	0.029	0.000	21.923	0.001	0.001	0.000	0.000
219	A	226	ALA	0	0.010	0.020	26.744	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.004	-0.004	28.747	-0.001	-0.001	0.000	0.000
221	A	228	ALA	0	-0.001	0.000	26.851	0.000	0.000	0.000	0.000
222	A	229	LEU	0	0.020	0.002	28.877	0.001	0.001	0.000	0.000
223	A	230	THR	0	-0.019	-0.009	31.322	-0.003	-0.003	0.000	0.000
224	A	231	ALA	0	-0.019	-0.015	31.682	-0.002	-0.002	0.000	0.000
225	A	232	LEU	0	0.042	0.021	30.456	-0.001	-0.001	0.000	0.000
226	A	233	LEU	0	0.024	0.005	33.550	-0.001	-0.001	0.000	0.000
227	A	234	ALA	0	-0.019	-0.010	36.630	-0.002	-0.002	0.000	0.000
228	A	235	GLU	-1	-0.728	-0.815	33.336	0.056	0.056	0.000	0.000
229	A	236	CYS	0	-0.004	0.029	36.171	0.001	0.001	0.000	0.000
230	A	237	LEU	0	-0.051	-0.013	39.108	-0.002	-0.002	0.000	0.000
231	A	238	ARG	1	0.840	0.919	41.673	-0.033	-0.033	0.000	0.000
232	A	239	GLY	0	-0.017	-0.005	41.278	-0.002	-0.002	0.000	0.000
233	A	240	ARG	1	0.848	0.917	42.211	-0.022	-0.022	0.000	0.000
234	A	241	THR	0	0.085	0.032	39.250	0.000	0.000	0.000	0.000
235	A	242	GLU	-1	-0.752	-0.837	41.367	0.018	0.018	0.000	0.000
236	A	243	ALA	0	-0.004	0.014	42.743	-0.002	-0.002	0.000	0.000
237	A	244	TRP	0	-0.021	-0.015	36.134	-0.001	-0.001	0.000	0.000
238	A	245	ALA	0	0.018	0.023	39.043	0.001	0.001	0.000	0.000
239	A	246	ALA	0	0.009	-0.015	38.975	-0.001	-0.001	0.000	0.000
240	A	247	ALA	0	0.064	0.031	40.417	-0.002	-0.002	0.000	0.000
241	A	248	LEU	0	0.004	0.002	43.080	-0.002	-0.002	0.000	0.000
242	A	249	SER	0	0.017	0.022	39.356	-0.001	-0.001	0.000	0.000
243	A	250	ASP	-1	-0.857	-0.915	41.388	0.007	0.007	0.000	0.000
244	A	251	LEU	0	0.009	0.021	43.232	-0.002	-0.002	0.000	0.000
245	A	252	ARG	1	0.845	0.933	43.086	-0.007	-0.007	0.000	0.000
246	A	253	PRO	0	0.067	0.051	41.327	0.001	0.001	0.000	0.000
247	A	254	HIS	0	0.018	0.038	39.241	-0.002	-0.002	0.000	0.000
248	A	255	PRO	0	0.042	0.013	35.016	0.002	0.002	0.000	0.000
249	A	256	GLY	0	0.086	0.048	33.666	0.002	0.002	0.000	0.000
250	A	257	GLN	0	0.025	0.007	34.491	0.002	0.002	0.000	0.000
251	A	258	LYS	1	0.966	0.994	35.738	-0.002	-0.002	0.000	0.000
252	A	259	ASP	-1	-0.789	-0.885	29.886	0.019	0.019	0.000	0.000
253	A	260	ALA	0	0.022	0.014	32.180	0.004	0.004	0.000	0.000
254	A	261	ALA	0	-0.014	-0.006	33.434	0.004	0.004	0.000	0.000
255	A	262	ALA	0	0.007	0.003	32.594	0.003	0.003	0.000	0.000
256	A	263	ARG	1	0.836	0.915	26.568	-0.023	-0.023	0.000	0.000
257	A	264	LEU	0	0.035	0.022	30.699	0.005	0.005	0.000	0.000
258	A	265	ARG	1	0.836	0.911	33.164	-0.020	-0.020	0.000	0.000
259	A	266	ALA	0	-0.001	0.009	29.300	0.002	0.002	0.000	0.000
260	A	267	ARG	1	0.834	0.912	24.647	-0.071	-0.071	0.000	0.000
261	A	268	VAL	0	0.001	0.013	30.447	0.004	0.004	0.000	0.000
262	A	269	ASP	-1	-0.902	-0.934	31.742	0.046	0.046	0.000	0.000
263	A	270	GLY	0	0.059	0.023	32.620	0.005	0.005	0.000	0.000
264	A	271	SER	0	-0.072	-0.045	34.774	0.000	0.000	0.000	0.000
265	A	272	ALA	0	-0.015	-0.013	36.316	-0.003	-0.003	0.000	0.000
266	A	273	ARG	1	0.832	0.914	38.190	-0.049	-0.049	0.000	0.000
267	A	274	VAL	0	0.006	0.014	37.892	-0.002	-0.002	0.000	0.000
268	A	275	VAL	0	0.008	0.016	40.809	0.000	0.000	0.000	0.000
269	A	276	ARG	1	0.823	0.887	36.803	-0.040	-0.040	0.000	0.000
270	A	277	HIS	0	0.031	0.031	43.940	-0.001	-0.001	0.000	0.000
271	A	278	VAL	0	0.024	0.020	47.119	0.000	0.000	0.000	0.000
272	A	279	ILE	0	-0.035	-0.019	49.062	0.000	0.000	0.000	0.000
273	A	280	ALA	0	0.016	-0.001	52.063	0.000	0.000	0.000	0.000
274	A	281	GLU	-1	-0.907	-0.931	51.197	0.016	0.016	0.000	0.000
275	A	282	ARG	1	0.764	0.904	54.316	-0.017	-0.017	0.000	0.000
276	A	283	ARG	1	0.927	0.959	56.558	-0.013	-0.013	0.000	0.000
277	A	284	LEU	0	-0.017	-0.006	59.100	0.000	0.000	0.000	0.000
278	A	285	ASP	-1	-0.854	-0.926	62.345	0.013	0.013	0.000	0.000
279	A	286	ALA	0	-0.036	-0.038	65.787	0.000	0.000	0.000	0.000
280	A	287	GLY	0	-0.056	-0.027	67.373	0.000	0.000	0.000	0.000
281	A	288	ASP	-1	-0.823	-0.904	62.168	0.016	0.016	0.000	0.000
282	A	289	ILE	0	-0.097	-0.037	63.308	0.000	0.000	0.000	0.000
283	A	290	GLY	0	0.038	0.007	64.034	0.000	0.000	0.000	0.000
284	A	291	THR	0	-0.077	-0.032	60.419	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.861	-0.922	56.934	0.018	0.018	0.000	0.000
286	A	293	PRO	0	-0.014	-0.019	54.824	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.843	-0.926	50.022	0.026	0.026	0.000	0.000
288	A	295	ALA	0	0.015	0.023	52.136	-0.001	-0.001	0.000	0.000
289	A	296	GLY	0	0.045	0.016	51.546	0.001	0.001	0.000	0.000
290	A	297	GLN	0	0.012	-0.009	48.586	0.000	0.000	0.000	0.000
291	A	298	ASP	-1	-0.737	-0.829	43.950	0.026	0.026	0.000	0.000
292	A	299	ALA	0	0.026	0.010	45.454	-0.002	-0.002	0.000	0.000
293	A	300	TYR	0	0.058	-0.004	44.611	0.001	0.001	0.000	0.000
294	A	301	SER	0	-0.018	0.010	40.596	-0.001	-0.001	0.000	0.000
295	A	302	LEU	0	0.023	0.016	38.697	0.002	0.002	0.000	0.000
296	A	303	ARG	1	0.881	0.933	40.572	-0.016	-0.016	0.000	0.000
297	A	304	CYS	0	-0.047	-0.029	42.428	-0.001	-0.001	0.000	0.000
298	A	305	ALA	0	0.050	0.039	36.838	-0.001	-0.001	0.000	0.000
299	A	306	PRO	0	0.019	0.009	36.937	-0.001	-0.001	0.000	0.000
300	A	307	GLN	0	0.008	-0.004	37.743	-0.001	-0.001	0.000	0.000
301	A	308	VAL	0	-0.006	0.006	37.814	-0.002	-0.002	0.000	0.000
302	A	309	LEU	0	0.020	0.001	32.844	-0.001	-0.001	0.000	0.000
303	A	310	GLY	0	0.033	0.020	34.434	-0.002	-0.002	0.000	0.000
304	A	311	ALA	0	-0.024	-0.005	35.884	-0.002	-0.002	0.000	0.000
305	A	312	GLY	0	0.024	0.012	34.618	-0.002	-0.002	0.000	0.000
306	A	313	PHE	0	-0.014	-0.009	29.984	-0.002	-0.002	0.000	0.000
307	A	314	ASP	-1	-0.712	-0.854	32.179	-0.004	-0.004	0.000	0.000
308	A	315	THR	0	-0.072	-0.009	34.586	-0.004	-0.004	0.000	0.000
309	A	316	LEU	0	-0.031	-0.008	26.890	-0.002	-0.002	0.000	0.000
310	A	317	ALA	0	0.020	0.024	30.261	-0.004	-0.004	0.000	0.000
311	A	318	TRP	0	0.007	0.000	31.315	-0.004	-0.004	0.000	0.000
312	A	319	HIS	0	0.023	0.009	28.056	-0.003	-0.003	0.000	0.000
313	A	320	ASP	-1	-0.720	-0.858	26.669	-0.026	-0.026	0.000	0.000
314	A	321	ARG	1	0.853	0.939	28.844	0.014	0.014	0.000	0.000
315	A	322	VAL	0	0.005	0.007	31.174	-0.004	-0.004	0.000	0.000
316	A	323	LEU	0	0.020	0.018	26.466	-0.003	-0.003	0.000	0.000
317	A	324	THR	0	0.003	0.003	26.525	-0.008	-0.008	0.000	0.000
318	A	325	ILE	0	-0.030	0.001	28.084	-0.006	-0.006	0.000	0.000
319	A	326	GLU	-1	-0.763	-0.862	30.647	-0.050	-0.050	0.000	0.000
320	A	327	LEU	0	-0.034	-0.019	23.074	-0.004	-0.004	0.000	0.000
321	A	328	ASN	0	-0.033	-0.012	25.386	-0.016	-0.016	0.000	0.000
322	A	329	ALA	0	0.024	0.033	28.283	0.000	0.000	0.000	0.000
323	A	330	VAL	0	-0.005	0.006	31.035	-0.004	-0.004	0.000	0.000
324	A	331	THR	0	-0.020	-0.010	32.570	0.004	0.004	0.000	0.000
325	A	332	ASP	-1	-0.718	-0.831	33.791	-0.067	-0.067	0.000	0.000
326	A	333	ASN	0	0.055	0.059	36.524	0.002	0.002	0.000	0.000
327	A	334	PRO	0	0.011	0.011	40.183	0.000	0.000	0.000	0.000
328	A	335	VAL	0	0.020	0.009	37.767	-0.003	-0.003	0.000	0.000
329	A	336	PHE	0	0.007	-0.003	38.165	0.004	0.004	0.000	0.000
330	A	337	PRO	0	0.009	0.020	39.024	-0.004	-0.004	0.000	0.000
331	A	338	PRO	0	0.051	0.028	36.355	0.001	0.001	0.000	0.000
332	A	339	ASP	-1	-0.820	-0.883	38.914	-0.047	-0.047	0.000	0.000
333	A	340	GLY	0	-0.027	-0.004	41.899	0.002	0.002	0.000	0.000
334	A	341	SER	0	-0.035	-0.009	44.139	0.003	0.003	0.000	0.000
335	A	342	VAL	0	0.009	0.008	45.770	0.002	0.002	0.000	0.000
336	A	343	PRO	0	0.034	0.022	45.273	-0.002	-0.002	0.000	0.000
337	A	344	ALA	0	0.042	0.008	43.687	-0.003	-0.003	0.000	0.000
338	A	345	LEU	0	-0.035	0.018	42.817	0.003	0.003	0.000	0.000
339	A	346	HIS	0	0.023	0.000	43.630	-0.002	-0.002	0.000	0.000
340	A	347	GLY	0	0.002	-0.021	44.078	0.002	0.002	0.000	0.000
341	A	348	GLY	0	0.036	0.006	42.824	0.000	0.000	0.000	0.000
342	A	349	ASN	0	-0.047	-0.033	37.866	0.003	0.003	0.000	0.000
343	A	350	PHE	0	0.044	0.023	37.228	-0.002	-0.002	0.000	0.000
344	A	351	MET	0	-0.056	-0.009	38.135	0.001	0.001	0.000	0.000
345	A	352	GLY	0	0.042	0.003	36.793	0.000	0.000	0.000	0.000
346	A	353	GLN	0	0.026	-0.018	37.466	0.003	0.003	0.000	0.000
347	A	354	HIS	0	0.022	0.018	35.791	0.003	0.003	0.000	0.000
348	A	355	VAL	0	0.026	0.014	31.918	0.002	0.002	0.000	0.000
349	A	356	ALA	0	0.019	0.016	34.467	0.002	0.002	0.000	0.000
350	A	357	LEU	0	0.030	0.016	37.287	0.003	0.003	0.000	0.000
351	A	358	THR	0	-0.018	-0.006	33.826	0.002	0.002	0.000	0.000
352	A	359	SER	0	0.025	0.015	32.904	0.002	0.002	0.000	0.000
353	A	360	ASP	-1	-0.726	-0.836	34.289	-0.010	-0.010	0.000	0.000
354	A	361	ALA	0	-0.011	0.004	36.880	0.003	0.003	0.000	0.000
355	A	362	LEU	0	0.026	0.004	29.590	0.003	0.003	0.000	0.000
356	A	363	ALA	0	0.067	0.034	34.308	0.003	0.003	0.000	0.000
357	A	364	THR	0	0.026	-0.005	35.400	0.003	0.003	0.000	0.000
358	A	365	ALA	0	-0.026	-0.004	34.849	0.002	0.002	0.000	0.000
359	A	366	VAL	0	0.037	0.014	31.315	0.003	0.003	0.000	0.000
360	A	367	THR	0	0.008	0.004	34.079	0.003	0.003	0.000	0.000
361	A	368	VAL	0	-0.026	-0.005	37.219	0.002	0.002	0.000	0.000
362	A	369	LEU	0	0.000	-0.008	32.360	0.002	0.002	0.000	0.000
363	A	370	ALA	0	0.053	0.041	34.433	0.003	0.003	0.000	0.000
364	A	371	GLY	0	0.016	0.007	35.481	0.002	0.002	0.000	0.000
365	A	372	LEU	0	-0.057	-0.023	35.912	0.001	0.001	0.000	0.000
366	A	373	ALA	0	0.032	0.013	34.031	0.001	0.001	0.000	0.000
367	A	374	GLU	-1	-0.705	-0.808	36.062	0.024	0.024	0.000	0.000
368	A	375	ARG	1	0.823	0.876	38.562	-0.020	-0.020	0.000	0.000
369	A	376	GLN	0	-0.028	-0.015	35.796	0.002	0.002	0.000	0.000
370	A	377	ILE	0	0.027	0.027	35.237	0.001	0.001	0.000	0.000
371	A	378	ALA	0	-0.012	0.011	38.980	0.000	0.000	0.000	0.000
372	A	379	ARG	1	0.904	0.955	42.292	-0.025	-0.025	0.000	0.000
373	A	380	LEU	0	0.001	-0.003	37.313	0.000	0.000	0.000	0.000
374	A	381	THR	0	0.006	-0.017	40.223	0.000	0.000	0.000	0.000
375	A	382	ASP	-1	-0.712	-0.816	42.795	0.023	0.023	0.000	0.000
376	A	383	GLU	-1	-0.808	-0.895	46.444	0.026	0.026	0.000	0.000
377	A	384	ARG	1	0.938	0.972	48.433	-0.021	-0.021	0.000	0.000
378	A	385	LEU	0	-0.072	-0.034	46.934	-0.001	-0.001	0.000	0.000
379	A	386	ASN	0	-0.030	-0.004	43.775	-0.001	-0.001	0.000	0.000
380	A	387	ARG	1	0.883	0.926	45.196	-0.025	-0.025	0.000	0.000
381	A	388	GLY	0	0.038	0.026	47.007	0.001	0.001	0.000	0.000
382	A	389	LEU	0	-0.028	0.011	41.283	0.001	0.001	0.000	0.000
383	A	390	PRO	0	0.046	0.022	43.273	-0.002	-0.002	0.000	0.000
384	A	391	PRO	0	0.044	0.044	44.686	0.001	0.001	0.000	0.000
385	A	392	PHE	0	0.023	-0.022	42.821	0.001	0.001	0.000	0.000
386	A	393	LEU	0	-0.063	-0.025	38.188	0.002	0.002	0.000	0.000
387	A	394	HIS	0	0.008	0.021	40.513	0.002	0.002	0.000	0.000
388	A	395	ARG	1	0.913	0.985	37.364	-0.057	-0.057	0.000	0.000
389	A	396	GLY	0	0.057	0.026	42.828	-0.001	-0.001	0.000	0.000
390	A	397	PRO	0	-0.014	-0.021	45.490	-0.001	-0.001	0.000	0.000
391	A	398	ALA	0	0.115	0.049	48.368	0.000	0.000	0.000	0.000
392	A	399	GLY	0	-0.001	0.029	49.141	-0.001	-0.001	0.000	0.000
393	A	400	LEU	0	-0.019	-0.021	49.178	0.000	0.000	0.000	0.000
394	A	401	ASN	0	-0.027	-0.007	44.300	0.003	0.003	0.000	0.000
395	A	402	SER	0	-0.009	-0.041	44.698	-0.002	-0.002	0.000	0.000
396	A	403	GLY	0	-0.007	-0.007	40.987	0.000	0.000	0.000	0.000
397	A	404	PHE	0	-0.017	-0.018	34.623	0.000	0.000	0.000	0.000
398	A	405	MET	0	0.012	0.022	39.817	-0.001	-0.001	0.000	0.000
399	A	406	GLY	0	0.040	0.020	41.590	-0.002	-0.002	0.000	0.000
400	A	407	ALA	0	0.039	0.003	36.462	-0.001	-0.001	0.000	0.000
401	A	408	GLN	0	-0.016	-0.001	38.228	-0.001	-0.001	0.000	0.000
402	A	409	VAL	0	0.006	0.008	40.303	-0.002	-0.002	0.000	0.000
403	A	410	THR	0	-0.021	-0.018	36.541	-0.001	-0.001	0.000	0.000
404	A	411	ALA	0	0.028	0.014	36.975	-0.001	-0.001	0.000	0.000
405	A	412	THR	0	-0.049	-0.038	37.918	-0.002	-0.002	0.000	0.000
406	A	413	ALA	0	-0.013	-0.003	40.392	-0.002	-0.002	0.000	0.000
407	A	414	LEU	0	0.031	0.023	34.125	-0.002	-0.002	0.000	0.000
408	A	415	LEU	0	-0.005	-0.001	37.924	-0.002	-0.002	0.000	0.000
409	A	416	ALA	0	-0.019	-0.017	39.113	-0.002	-0.002	0.000	0.000
410	A	417	GLU	-1	-0.828	-0.897	38.405	0.010	0.010	0.000	0.000
411	A	418	MET	0	-0.050	0.001	34.528	-0.001	-0.001	0.000	0.000
412	A	419	ARG	1	0.874	0.925	38.722	-0.014	-0.014	0.000	0.000
413	A	420	ALA	0	-0.015	0.025	42.001	-0.001	-0.001	0.000	0.000
414	A	421	THR	0	-0.006	-0.003	39.075	-0.002	-0.002	0.000	0.000
415	A	422	GLY	0	0.039	0.028	40.944	0.001	0.001	0.000	0.000
416	A	423	PRO	0	-0.025	-0.009	40.440	-0.001	-0.001	0.000	0.000
417	A	424	ALA	0	-0.001	0.000	39.185	0.000	0.000	0.000	0.000
418	A	425	SER	0	0.003	-0.025	40.145	-0.001	-0.001	0.000	0.000
419	A	426	ILE	0	-0.043	-0.010	42.316	-0.001	-0.001	0.000	0.000
420	A	427	HIS	0	-0.029	0.001	43.993	0.000	0.000	0.000	0.000
421	A	428	SER	0	0.011	0.017	45.959	-0.001	-0.001	0.000	0.000
422	A	429	ILE	0	-0.015	-0.004	46.806	0.001	0.001	0.000	0.000
423	A	430	SER	0	0.009	0.016	48.314	-0.002	-0.002	0.000	0.000
424	A	431	THR	0	0.027	-0.005	46.120	0.001	0.001	0.000	0.000
425	A	432	ASN	0	-0.024	-0.024	47.360	-0.001	-0.001	0.000	0.000
426	A	433	ALA	0	0.011	-0.006	49.373	0.000	0.000	0.000	0.000
427	A	434	ALA	0	0.040	0.014	52.348	0.000	0.000	0.000	0.000
428	A	435	ASN	0	-0.006	0.033	48.271	0.000	0.000	0.000	0.000
429	A	436	GLN	0	-0.067	-0.036	43.138	0.000	0.000	0.000	0.000
430	A	437	ASP	-1	-0.823	-0.910	48.191	-0.019	-0.019	0.000	0.000
431	A	438	VAL	0	0.013	0.021	46.870	0.001	0.001	0.000	0.000
432	A	439	VAL	0	-0.057	-0.037	43.105	-0.002	-0.002	0.000	0.000
433	A	440	SER	0	0.059	0.004	39.122	0.002	0.002	0.000	0.000
434	A	441	LEU	0	-0.038	-0.004	39.709	0.001	0.001	0.000	0.000
435	A	442	GLY	0	0.051	0.014	36.340	0.001	0.001	0.000	0.000
436	A	443	THR	0	-0.038	-0.053	32.654	0.001	0.001	0.000	0.000
437	A	444	ILE	0	-0.028	-0.010	33.843	0.001	0.001	0.000	0.000
438	A	445	ALA	0	0.044	0.027	35.739	0.002	0.002	0.000	0.000
439	A	446	ALA	0	0.051	0.025	30.586	0.003	0.003	0.000	0.000
440	A	447	ARG	1	0.864	0.916	31.247	0.020	0.020	0.000	0.000
441	A	448	LEU	0	0.013	0.014	32.398	0.003	0.003	0.000	0.000
442	A	449	CYS	0	-0.006	0.007	31.725	0.005	0.005	0.000	0.000
443	A	450	ARG	1	0.862	0.932	23.983	0.005	0.005	0.000	0.000
444	A	451	GLU	-1	-0.858	-0.931	29.721	0.007	0.007	0.000	0.000
445	A	452	LYS	1	0.718	0.845	32.087	0.004	0.004	0.000	0.000
446	A	453	ILE	0	-0.011	-0.013	26.661	0.004	0.004	0.000	0.000
447	A	454	ASP	-1	-0.742	-0.845	27.101	0.017	0.017	0.000	0.000
448	A	455	ARG	1	0.796	0.878	29.123	-0.012	-0.012	0.000	0.000
449	A	456	TRP	0	-0.019	-0.025	29.372	0.003	0.003	0.000	0.000
450	A	457	ALA	0	0.021	0.013	26.426	0.004	0.004	0.000	0.000
451	A	458	GLU	-1	-0.740	-0.850	28.380	0.035	0.035	0.000	0.000
452	A	459	ILE	0	-0.036	-0.015	30.532	0.003	0.003	0.000	0.000
453	A	460	LEU	0	-0.031	-0.025	28.180	0.002	0.002	0.000	0.000
454	A	461	ALA	0	0.052	0.027	27.951	0.005	0.005	0.000	0.000
455	A	462	ILE	0	-0.012	-0.004	29.311	0.004	0.004	0.000	0.000
456	A	463	LEU	0	-0.030	-0.014	32.481	0.001	0.001	0.000	0.000
457	A	464	ALA	0	0.020	0.006	28.355	0.001	0.001	0.000	0.000
458	A	465	LEU	0	0.011	0.011	28.972	0.003	0.003	0.000	0.000
459	A	466	CYS	0	-0.047	-0.009	31.691	-0.001	-0.001	0.000	0.000
460	A	467	LEU	0	0.008	-0.010	32.448	-0.001	-0.001	0.000	0.000
461	A	468	ALA	0	0.013	0.026	30.307	0.000	0.000	0.000	0.000
462	A	469	GLN	0	-0.023	-0.010	32.270	0.005	0.005	0.000	0.000
463	A	470	ALA	0	-0.013	-0.016	35.521	-0.002	-0.002	0.000	0.000
464	A	471	ALA	0	0.031	0.005	33.921	-0.002	-0.002	0.000	0.000
465	A	472	GLU	-1	-0.786	-0.850	32.913	0.075	0.075	0.000	0.000
466	A	473	LEU	0	-0.058	-0.018	36.603	-0.002	-0.002	0.000	0.000
467	A	474	ARG	1	0.759	0.880	39.491	-0.040	-0.040	0.000	0.000
468	A	475	CYS	0	-0.112	-0.056	37.242	-0.003	-0.003	0.000	0.000
469	A	476	GLY	0	0.087	0.061	38.727	0.001	0.001	0.000	0.000
470	A	477	SER	0	0.024	0.003	35.079	0.001	0.001	0.000	0.000
471	A	478	GLY	0	0.054	0.019	33.903	0.006	0.006	0.000	0.000
472	A	479	LEU	0	-0.061	-0.034	30.969	0.002	0.002	0.000	0.000
473	A	480	ASP	-1	-0.871	-0.933	35.022	0.060	0.060	0.000	0.000
474	A	481	GLY	0	-0.011	-0.029	37.112	-0.003	-0.003	0.000	0.000
475	A	482	VAL	0	-0.025	-0.007	32.165	-0.003	-0.003	0.000	0.000
476	A	483	SER	0	-0.061	-0.047	31.785	0.004	0.004	0.000	0.000
477	A	484	PRO	0	0.048	0.027	28.503	0.004	0.004	0.000	0.000
478	A	485	ALA	0	0.027	0.029	26.519	0.009	0.009	0.000	0.000
479	A	486	GLY	0	0.046	0.013	27.019	0.006	0.006	0.000	0.000
480	A	487	LYS	1	0.869	0.941	28.886	-0.073	-0.073	0.000	0.000
481	A	488	LYS	1	0.872	0.941	19.415	-0.156	-0.156	0.000	0.000
482	A	489	LEU	0	0.000	0.015	24.213	0.011	0.011	0.000	0.000
483	A	490	VAL	0	0.033	0.007	25.488	0.004	0.004	0.000	0.000
484	A	491	GLN	0	0.010	0.002	25.284	-0.006	-0.006	0.000	0.000
485	A	492	ALA	0	0.004	0.013	21.426	0.008	0.008	0.000	0.000
486	A	493	LEU	0	-0.027	-0.007	22.811	0.006	0.006	0.000	0.000
487	A	494	ARG	1	0.776	0.868	25.126	-0.082	-0.082	0.000	0.000
488	A	495	GLU	-1	-0.935	-0.941	20.883	0.172	0.172	0.000	0.000
489	A	496	GLN	0	-0.020	-0.009	20.827	0.019	0.019	0.000	0.000
490	A	497	PHE	0	-0.044	-0.021	23.902	-0.010	-0.010	0.000	0.000
491	A	498	PRO	0	0.059	0.043	27.704	-0.002	-0.002	0.000	0.000
492	A	499	PRO	0	0.031	0.029	30.685	-0.005	-0.005	0.000	0.000
493	A	500	LEU	0	-0.023	0.022	33.785	0.000	0.000	0.000	0.000
494	A	501	GLU	-1	-0.914	-0.975	36.614	0.061	0.061	0.000	0.000
495	A	502	THR	0	-0.025	-0.004	39.108	-0.004	-0.004	0.000	0.000
496	A	503	ASP	-1	-0.697	-0.819	39.296	0.042	0.042	0.000	0.000
497	A	504	ARG	1	0.786	0.857	31.861	-0.069	-0.069	0.000	0.000
498	A	505	PRO	0	0.003	0.001	35.744	-0.001	-0.001	0.000	0.000
499	A	506	LEU	0	0.029	0.029	33.691	0.004	0.004	0.000	0.000
500	A	507	GLY	0	0.012	0.013	32.576	0.002	0.002	0.000	0.000
501	A	508	GLN	0	0.046	0.019	29.282	0.002	0.002	0.000	0.000
502	A	509	GLU	-1	-0.745	-0.846	28.161	0.077	0.077	0.000	0.000
503	A	510	ILE	0	-0.016	-0.002	27.940	0.004	0.004	0.000	0.000
504	A	511	ALA	0	0.048	0.032	28.083	0.001	0.001	0.000	0.000
505	A	512	ALA	0	0.020	0.012	24.053	0.000	0.000	0.000	0.000
506	A	513	LEU	0	0.008	0.006	23.409	0.007	0.007	0.000	0.000
507	A	514	ALA	0	0.027	0.014	24.022	0.003	0.003	0.000	0.000
508	A	515	THR	0	-0.038	-0.011	20.247	-0.007	-0.007	0.000	0.000
509	A	516	HIS	0	-0.024	-0.001	17.647	-0.017	-0.017	0.000	0.000
510	A	517	LEU	0	-0.010	-0.012	20.047	0.001	0.001	0.000	0.000
511	A	518	LEU	0	0.018	0.012	22.023	-0.006	-0.006	0.000	0.000
512	A	519	GLN	0	-0.063	-0.011	16.514	0.004	0.004	0.000	0.000
513	A	520	GLN	0	0.036	0.025	14.712	0.017	0.017	0.000	0.000
514	A	521	SER	0	0.041	0.024	18.046	-0.016	-0.016	0.000	0.000
515	A	522	PRO	0	-0.052	-0.010	19.620	0.018	0.018	0.000	0.000
516	A	523	VAL	-1	-0.823	-0.902	17.707	0.145	0.145	0.000	0.000
517	A	1024	HOH	0	-0.028	-0.019	49.819	0.000	0.000	0.000	0.000
518	A	1033	HOH	0	-0.016	-0.016	46.096	0.000	0.000	0.000	0.000
519	A	1040	HOH	0	-0.055	-0.040	38.869	-0.001	-0.001	0.000	0.000
520	A	1050	HOH	0	-0.002	-0.009	33.235	0.000	0.000	0.000	0.000
521	A	1082	HOH	0	0.005	-0.009	37.160	0.001	0.001	0.000	0.000
522	A	1083	HOH	0	0.021	0.009	40.038	0.000	0.000	0.000	0.000
523	A	1120	HOH	0	-0.044	-0.032	39.553	0.001	0.001	0.000	0.000
524	A	1127	HOH	0	0.015	0.013	50.832	0.000	0.000	0.000	0.000
525	A	1131	HOH	0	-0.002	-0.006	52.524	0.000	0.000	0.000	0.000
526	A	1138	HOH	0	0.021	0.017	34.900	0.001	0.001	0.000	0.000
527	A	1139	HOH	0	-0.016	-0.016	37.122	0.000	0.000	0.000	0.000
528	A	1141	HOH	0	-0.034	-0.021	40.298	0.000	0.000	0.000	0.000
529	A	1156	HOH	0	-0.016	-0.016	30.343	0.001	0.001	0.000	0.000
530	A	1157	HOH	0	-0.018	-0.018	43.611	-0.001	-0.001	0.000	0.000
531	A	1159	HOH	0	0.011	0.007	54.776	0.000	0.000	0.000	0.000
532	A	1160	HOH	0	-0.043	-0.027	44.183	0.000	0.000	0.000	0.000
533	A	1163	HOH	0	-0.026	-0.016	35.926	0.001	0.001	0.000	0.000
534	A	1175	HOH	0	0.005	-0.005	43.900	0.000	0.000	0.000	0.000
535	A	1206	HOH	0	-0.034	-0.025	39.646	0.001	0.001	0.000	0.000
536	A	1213	HOH	0	-0.019	-0.026	31.572	0.003	0.003	0.000	0.000
537	A	1238	HOH	0	0.014	0.015	29.693	-0.001	-0.001	0.000	0.000
538	A	1245	HOH	0	-0.015	-0.013	40.248	0.001	0.001	0.000	0.000
539	A	1247	HOH	0	0.010	-0.004	25.462	0.001	0.001	0.000	0.000
540	A	1259	HOH	0	0.031	0.033	41.285	0.001	0.001	0.000	0.000
541	A	1284	HOH	0	0.020	0.006	38.654	0.000	0.000	0.000	0.000
542	A	1289	HOH	0	-0.015	-0.016	37.735	0.001	0.001	0.000	0.000
543	A	1323	HOH	0	-0.033	-0.026	42.802	-0.001	-0.001	0.000	0.000
544	A	1324	HOH	0	-0.006	-0.019	36.838	0.000	0.000	0.000	0.000
545	A	1339	HOH	0	0.012	0.006	39.288	0.001	0.001	0.000	0.000
546	A	1343	HOH	0	-0.030	-0.024	41.865	-0.001	-0.001	0.000	0.000
547	A	1344	HOH	0	-0.060	-0.038	46.171	0.000	0.000	0.000	0.000
548	A	1359	HOH	0	-0.024	-0.017	33.221	-0.001	-0.001	0.000	0.000
549	A	1364	HOH	0	-0.027	-0.019	32.250	0.000	0.000	0.000	0.000
550	A	1366	HOH	0	-0.007	-0.005	28.844	0.000	0.000	0.000	0.000
551	A	1402	HOH	0	-0.008	-0.006	47.660	0.000	0.000	0.000	0.000
552	A	1406	HOH	0	-0.036	-0.029	24.895	0.001	0.001	0.000	0.000
553	A	1407	HOH	0	-0.046	-0.033	31.499	0.001	0.001	0.000	0.000
554	A	1414	HOH	0	0.026	0.014	38.004	0.000	0.000	0.000	0.000
555	A	1416	HOH	0	-0.014	-0.035	39.697	-0.001	-0.001	0.000	0.000
556	A	1432	HOH	0	-0.034	-0.041	44.007	0.000	0.000	0.000	0.000
557	A	1444	HOH	0	-0.016	-0.016	43.019	-0.001	-0.001	0.000	0.000
558	A	1474	HOH	0	-0.002	-0.008	34.629	0.002	0.002	0.000	0.000
559	A	1477	HOH	0	0.003	-0.006	23.022	-0.005	-0.005	0.000	0.000
560	A	1478	HOH	0	0.012	0.003	29.717	0.000	0.000	0.000	0.000
561	A	1479	HOH	0	-0.004	-0.026	32.089	0.001	0.001	0.000	0.000
562	A	1481	HOH	0	-0.033	-0.022	44.455	-0.001	-0.001	0.000	0.000
563	A	1482	HOH	0	-0.012	-0.003	45.042	0.000	0.000	0.000	0.000
564	A	1492	HOH	0	-0.040	-0.022	53.349	0.000	0.000	0.000	0.000
565	A	1499	HOH	0	-0.002	-0.013	35.591	0.000	0.000	0.000	0.000
566	A	1500	HOH	0	-0.046	-0.030	27.967	0.001	0.001	0.000	0.000
567	A	1512	HOH	0	-0.003	-0.001	41.000	0.000	0.000	0.000	0.000
568	A	1513	HOH	0	-0.038	-0.022	48.342	0.000	0.000	0.000	0.000
569	A	1517	HOH	0	-0.016	-0.014	25.903	-0.002	-0.002	0.000	0.000
570	A	1527	HOH	0	-0.045	-0.045	35.625	-0.001	-0.001	0.000	0.000
571	A	1528	HOH	0	-0.028	-0.025	31.001	0.000	0.000	0.000	0.000
572	A	1556	HOH	0	0.006	-0.006	33.785	-0.001	-0.001	0.000	0.000
573	A	1569	HOH	0	-0.023	-0.024	36.363	0.001	0.001	0.000	0.000
574	A	1589	HOH	0	-0.046	-0.039	39.067	0.000	0.000	0.000	0.000
575	A	1591	HOH	0	-0.022	-0.021	49.716	0.000	0.000	0.000	0.000
576	A	1600	HOH	0	0.019	0.017	40.712	0.001	0.001	0.000	0.000
577	A	1608	HOH	0	-0.040	-0.031	44.809	0.000	0.000	0.000	0.000
578	A	1615	HOH	0	-0.015	-0.025	39.803	0.000	0.000	0.000	0.000
579	A	1617	HOH	0	0.041	0.016	24.480	-0.004	-0.004	0.000	0.000
580	A	1632	HOH	0	-0.054	-0.043	48.993	-0.001	-0.001	0.000	0.000
581	A	1633	HOH	0	-0.006	-0.008	47.141	0.000	0.000	0.000	0.000
582	A	1641	HOH	0	-0.023	-0.006	39.325	-0.001	-0.001	0.000	0.000
583	A	1644	HOH	0	-0.004	-0.012	35.818	-0.001	-0.001	0.000	0.000
584	A	1653	HOH	0	-0.049	-0.043	25.189	-0.001	-0.001	0.000	0.000
585	A	1671	HOH	0	0.003	0.011	35.744	0.001	0.001	0.000	0.000
586	A	1677	HOH	0	-0.021	-0.026	20.822	-0.005	-0.005	0.000	0.000
587	A	1680	HOH	0	-0.033	-0.030	27.893	0.003	0.003	0.000	0.000
588	A	1682	HOH	0	-0.021	-0.017	25.493	-0.004	-0.004	0.000	0.000
589	A	1686	HOH	0	0.014	0.021	35.588	-0.001	-0.001	0.000	0.000
590	A	1687	HOH	0	-0.019	-0.017	44.200	0.000	0.000	0.000	0.000
591	A	1711	HOH	0	-0.024	-0.011	37.085	0.001	0.001	0.000	0.000
592	A	1723	HOH	0	-0.005	-0.014	35.269	-0.001	-0.001	0.000	0.000
593	A	1728	HOH	0	-0.016	-0.020	32.721	0.002	0.002	0.000	0.000
594	A	1732	HOH	0	-0.043	-0.030	50.331	0.000	0.000	0.000	0.000
595	A	1735	HOH	0	0.000	0.000	38.360	0.001	0.001	0.000	0.000
596	A	1738	HOH	0	-0.008	-0.020	42.653	-0.001	-0.001	0.000	0.000
597	A	1741	HOH	0	-0.040	-0.024	34.672	0.002	0.002	0.000	0.000
598	A	1742	HOH	0	-0.013	-0.025	30.282	0.003	0.003	0.000	0.000
599	A	1744	HOH	0	-0.029	-0.019	30.809	-0.002	-0.002	0.000	0.000
600	A	1751	HOH	0	-0.029	-0.026	34.000	0.002	0.002	0.000	0.000
601	A	1755	HOH	0	-0.026	-0.031	12.463	-0.023	-0.023	0.000	0.000
602	A	1764	HOH	0	0.041	0.026	37.042	0.000	0.000	0.000	0.000
603	A	1777	HOH	0	-0.030	-0.022	43.601	0.001	0.001	0.000	0.000
604	A	1778	HOH	0	0.038	0.025	38.320	0.000	0.000	0.000	0.000
605	A	1781	HOH	0	-0.006	-0.001	50.141	-0.001	-0.001	0.000	0.000
606	A	1791	HOH	0	-0.023	-0.023	42.881	0.000	0.000	0.000	0.000
607	A	1793	HOH	0	0.055	0.037	40.048	-0.001	-0.001	0.000	0.000
608	A	1805	HOH	0	-0.039	-0.047	44.769	0.001	0.001	0.000	0.000
609	A	1816	HOH	0	0.008	-0.006	31.941	-0.003	-0.003	0.000	0.000
610	A	1836	HOH	0	-0.007	0.002	29.395	0.002	0.002	0.000	0.000
611	A	1840	HOH	0	0.046	0.024	21.756	-0.003	-0.003	0.000	0.000
612	A	1844	HOH	0	-0.032	-0.030	33.938	0.001	0.001	0.000	0.000
613	A	1852	HOH	0	-0.055	-0.042	48.579	-0.001	-0.001	0.000	0.000
614	A	1863	HOH	0	-0.020	-0.029	40.008	0.000	0.000	0.000	0.000
615	A	1865	HOH	0	-0.042	-0.028	25.280	-0.003	-0.003	0.000	0.000
616	A	1880	HOH	0	-0.012	-0.021	31.349	0.000	0.000	0.000	0.000
617	A	1884	HOH	0	-0.051	-0.035	44.344	0.000	0.000	0.000	0.000
618	A	1913	HOH	0	-0.003	-0.008	24.532	0.001	0.001	0.000	0.000
619	A	1926	HOH	0	0.030	0.015	23.031	-0.004	-0.004	0.000	0.000
620	A	1933	HOH	0	0.034	0.021	15.334	0.005	0.005	0.000	0.000
621	A	1961	HOH	0	-0.040	-0.029	38.965	0.001	0.001	0.000	0.000
622	A	1965	HOH	0	0.013	0.008	44.977	0.000	0.000	0.000	0.000
623	A	1975	HOH	0	-0.015	-0.017	42.607	0.000	0.000	0.000	0.000
624	A	1991	HOH	0	-0.059	-0.047	45.832	0.001	0.001	0.000	0.000
625	A	2002	HOH	0	-0.008	-0.004	44.184	0.000	0.000	0.000	0.000
626	A	2004	HOH	0	0.010	0.001	41.541	0.001	0.001	0.000	0.000
627	A	2024	HOH	0	-0.040	-0.031	29.180	0.002	0.002	0.000	0.000
628	A	2025	HOH	0	-0.007	-0.001	22.418	0.007	0.007	0.000	0.000
629	A	2031	HOH	0	-0.042	-0.031	48.149	0.000	0.000	0.000	0.000
630	A	2039	HOH	0	-0.025	-0.015	31.166	-0.002	-0.002	0.000	0.000
631	A	2046	HOH	0	-0.031	-0.025	26.337	-0.003	-0.003	0.000	0.000
632	A	2053	HOH	0	0.016	0.011	14.168	-0.009	-0.009	0.000	0.000
633	A	2063	HOH	0	0.032	0.021	38.272	-0.001	-0.001	0.000	0.000
634	A	2073	HOH	0	-0.034	-0.025	33.863	0.000	0.000	0.000	0.000
635	A	2105	HOH	0	-0.039	-0.022	45.571	0.000	0.000	0.000	0.000
636	A	2110	HOH	0	0.024	0.017	40.064	-0.001	-0.001	0.000	0.000
637	A	2120	HOH	0	0.004	0.008	24.894	0.002	0.002	0.000	0.000
638	A	2125	HOH	0	-0.003	-0.013	19.814	-0.001	-0.001	0.000	0.000
639	A	2159	HOH	0	-0.015	-0.012	38.554	-0.001	-0.001	0.000	0.000
640	A	2160	HOH	0	-0.026	-0.025	38.627	0.001	0.001	0.000	0.000
641	A	2189	HOH	0	-0.043	-0.048	31.044	0.001	0.001	0.000	0.000
642	A	2193	HOH	0	-0.044	-0.041	43.688	0.000	0.000	0.000	0.000
643	A	2206	HOH	0	0.027	0.006	29.647	-0.002	-0.002	0.000	0.000
644	A	2213	HOH	0	-0.012	-0.015	27.966	0.003	0.003	0.000	0.000
645	A	2215	HOH	0	0.002	-0.004	17.358	-0.013	-0.013	0.000	0.000
646	A	2217	HOH	0	-0.037	-0.031	25.510	-0.005	-0.005	0.000	0.000
647	A	2221	HOH	0	0.006	0.007	46.647	-0.001	-0.001	0.000	0.000
648	A	2222	HOH	0	-0.010	-0.016	33.244	-0.001	-0.001	0.000	0.000
649	A	2236	HOH	0	0.017	0.006	42.477	0.000	0.000	0.000	0.000
650	A	2248	HOH	0	-0.037	-0.019	38.705	0.000	0.000	0.000	0.000
651	A	2252	HOH	0	-0.022	-0.012	25.506	0.000	0.000	0.000	0.000
652	A	2274	HOH	0	-0.030	-0.025	34.355	0.000	0.000	0.000	0.000
653	A	2279	HOH	0	-0.039	-0.034	39.663	0.001	0.001	0.000	0.000
654	A	2280	HOH	0	-0.049	-0.034	47.374	0.000	0.000	0.000	0.000
655	A	2285	HOH	0	-0.028	-0.035	31.698	0.000	0.000	0.000	0.000
656	A	2290	HOH	0	-0.014	-0.027	31.207	-0.002	-0.002	0.000	0.000
657	A	2308	HOH	0	-0.011	-0.017	51.748	0.000	0.000	0.000	0.000
658	A	2311	HOH	0	-0.005	-0.011	43.552	0.001	0.001	0.000	0.000
659	A	2313	HOH	0	-0.009	-0.012	30.202	-0.001	-0.001	0.000	0.000
660	A	2321	HOH	0	-0.014	-0.006	47.222	0.000	0.000	0.000	0.000
661	A	2359	HOH	0	-0.013	-0.013	16.609	-0.016	-0.016	0.000	0.000
662	A	2361	HOH	0	0.011	0.012	44.620	0.000	0.000	0.000	0.000
663	A	2381	HOH	0	0.016	0.010	40.840	-0.001	-0.001	0.000	0.000
664	A	2387	HOH	0	0.017	0.011	21.062	0.000	0.000	0.000	0.000
665	A	2395	HOH	0	0.014	0.002	30.699	-0.002	-0.002	0.000	0.000
666	A	2399	HOH	0	-0.001	-0.012	21.338	0.003	0.003	0.000	0.000
667	A	2418	HOH	0	0.002	0.013	25.387	0.003	0.003	0.000	0.000
668	A	2423	HOH	0	0.018	0.019	14.415	0.016	0.016	0.000	0.000
669	A	2445	HOH	0	-0.003	-0.005	37.121	0.002	0.002	0.000	0.000
670	A	2447	HOH	0	0.013	0.008	42.366	0.000	0.000	0.000	0.000
671	A	2451	HOH	0	-0.024	-0.025	15.800	-0.006	-0.006	0.000	0.000
672	A	2452	HOH	0	-0.028	-0.025	39.397	0.001	0.001	0.000	0.000
673	A	2466	HOH	0	-0.028	-0.018	29.614	0.001	0.001	0.000	0.000
674	A	2474	HOH	0	0.001	0.004	23.644	-0.003	-0.003	0.000	0.000
675	A	2507	HOH	0	-0.038	-0.028	36.453	0.000	0.000	0.000	0.000
676	A	2546	HOH	0	-0.006	-0.017	31.144	-0.001	-0.001	0.000	0.000
677	A	2553	HOH	0	-0.040	-0.029	41.092	0.000	0.000	0.000	0.000
678	A	2560	HOH	0	-0.039	-0.024	43.384	0.001	0.001	0.000	0.000
679	A	2562	HOH	0	-0.053	-0.043	28.510	0.001	0.001	0.000	0.000
680	A	2579	HOH	0	-0.001	0.006	30.947	0.001	0.001	0.000	0.000
681	A	2586	HOH	0	0.019	0.000	19.185	0.001	0.001	0.000	0.000
682	A	2601	HOH	0	-0.035	-0.026	32.189	-0.001	-0.001	0.000	0.000
683	A	2604	HOH	0	-0.058	-0.036	39.583	-0.001	-0.001	0.000	0.000
684	A	2612	HOH	0	-0.062	-0.042	31.790	0.002	0.002	0.000	0.000
685	A	2613	HOH	0	0.008	-0.008	29.078	0.000	0.000	0.000	0.000
686	A	2614	HOH	0	0.003	0.008	26.550	-0.003	-0.003	0.000	0.000
687	A	2617	HOH	0	0.027	0.018	49.818	0.000	0.000	0.000	0.000
688	A	2628	HOH	0	-0.003	0.000	40.498	0.001	0.001	0.000	0.000
689	A	2632	HOH	0	-0.029	-0.025	22.005	0.000	0.000	0.000	0.000
690	A	2654	HOH	0	-0.053	-0.051	39.333	0.001	0.001	0.000	0.000
691	A	2662	HOH	0	-0.008	-0.009	32.943	0.000	0.000	0.000	0.000
692	A	2666	HOH	0	-0.022	-0.018	20.378	-0.005	-0.005	0.000	0.000
693	A	2670	HOH	0	0.034	0.021	40.182	0.000	0.000	0.000	0.000
694	A	2675	HOH	0	-0.036	-0.028	29.830	-0.002	-0.002	0.000	0.000
695	A	2679	HOH	0	0.043	0.026	48.168	0.000	0.000	0.000	0.000
696	A	2709	HOH	0	0.062	0.035	24.273	0.004	0.004	0.000	0.000
697	A	2720	HOH	0	-0.005	-0.006	45.342	0.000	0.000	0.000	0.000
698	A	2724	HOH	0	-0.031	-0.022	35.272	0.001	0.001	0.000	0.000
699	A	2726	HOH	0	0.005	0.001	32.578	-0.001	-0.001	0.000	0.000
700	A	2727	HOH	0	-0.001	0.000	15.542	-0.005	-0.005	0.000	0.000
701	A	2737	HOH	0	-0.044	-0.033	45.919	0.000	0.000	0.000	0.000
702	A	2742	HOH	0	-0.034	-0.022	33.332	0.001	0.001	0.000	0.000
703	A	2753	HOH	0	0.028	0.020	42.907	-0.001	-0.001	0.000	0.000
704	A	2756	HOH	0	-0.035	-0.025	26.316	0.002	0.002	0.000	0.000
705	A	2760	HOH	0	-0.039	-0.024	39.314	-0.001	-0.001	0.000	0.000
706	A	2786	HOH	0	-0.022	-0.016	39.040	0.001	0.001	0.000	0.000
707	A	2788	HOH	0	-0.026	-0.040	35.825	-0.001	-0.001	0.000	0.000
708	A	2829	HOH	0	-0.001	-0.002	27.171	0.000	0.000	0.000	0.000
709	A	2841	HOH	0	0.014	0.015	15.274	0.005	0.005	0.000	0.000
710	A	2843	HOH	0	-0.030	-0.021	32.382	-0.001	-0.001	0.000	0.000
711	A	2847	HOH	0	-0.030	-0.031	37.626	0.000	0.000	0.000	0.000
712	A	2864	HOH	0	0.047	0.027	52.179	0.000	0.000	0.000	0.000
713	A	2873	HOH	0	-0.030	-0.018	25.538	-0.005	-0.005	0.000	0.000
714	A	2884	HOH	0	0.051	0.035	53.431	-0.001	-0.001	0.000	0.000
715	A	2889	HOH	0	0.001	0.006	50.117	0.000	0.000	0.000	0.000
716	A	2896	HOH	0	0.059	0.034	19.921	-0.007	-0.007	0.000	0.000
717	A	2905	HOH	0	-0.032	-0.019	20.421	0.003	0.003	0.000	0.000
718	A	2906	HOH	0	-0.013	-0.012	40.668	-0.001	-0.001	0.000	0.000
719	A	2907	HOH	0	0.028	0.031	47.730	-0.001	-0.001	0.000	0.000
720	A	2927	HOH	0	0.032	0.019	50.305	0.000	0.000	0.000	0.000
721	A	2933	HOH	0	0.002	0.005	36.486	0.000	0.000	0.000	0.000
722	A	2934	HOH	0	-0.028	-0.021	50.187	0.000	0.000	0.000	0.000
723	A	2941	HOH	0	-0.021	-0.013	50.680	0.000	0.000	0.000	0.000
724	A	2945	HOH	0	-0.022	-0.024	36.974	0.000	0.000	0.000	0.000
725	A	2953	HOH	0	-0.039	-0.033	27.059	0.002	0.002	0.000	0.000
726	A	2964	HOH	0	-0.037	-0.025	54.966	0.000	0.000	0.000	0.000
727	A	2986	HOH	0	-0.019	-0.005	38.035	0.001	0.001	0.000	0.000
728	A	3014	HOH	0	0.027	0.019	35.785	-0.001	-0.001	0.000	0.000
729	A	3067	HOH	0	-0.034	-0.022	53.223	0.000	0.000	0.000	0.000
730	A	3072	HOH	0	0.015	0.008	16.162	-0.009	-0.009	0.000	0.000
731	A	3085	HOH	0	-0.044	-0.037	15.888	-0.007	-0.007	0.000	0.000
732	A	3090	HOH	0	-0.028	-0.020	32.908	0.000	0.000	0.000	0.000
733	A	3112	HOH	0	-0.028	-0.024	47.630	0.000	0.000	0.000	0.000
734	A	3125	HOH	0	-0.050	-0.035	46.908	-0.001	-0.001	0.000	0.000
735	A	3128	HOH	0	-0.023	-0.027	49.571	0.000	0.000	0.000	0.000
736	A	3134	HOH	0	0.018	-0.005	35.562	0.001	0.001	0.000	0.000
737	A	3135	HOH	0	-0.004	-0.008	41.645	0.000	0.000	0.000	0.000
738	A	3140	HOH	0	0.026	0.022	51.991	0.000	0.000	0.000	0.000
739	A	3153	HOH	0	-0.025	-0.011	40.168	0.000	0.000	0.000	0.000
740	A	3157	HOH	0	0.001	-0.003	30.814	0.000	0.000	0.000	0.000
741	A	3336	HOH	0	0.016	0.015	22.234	0.001	0.001	0.000	0.000
742	A	3416	HOH	0	0.045	0.023	40.658	0.000	0.000	0.000	0.000
743	A	3423	HOH	0	-0.008	-0.005	53.686	0.000	0.000	0.000	0.000
744	A	3467	HOH	0	-0.047	-0.025	34.707	0.001	0.001	0.000	0.000
745	A	3508	HOH	0	-0.004	-0.004	19.004	-0.003	-0.003	0.000	0.000
746	A	3509	HOH	0	0.021	0.019	31.459	-0.002	-0.002	0.000	0.000
747	A	3551	HOH	0	-0.009	-0.010	29.220	-0.001	-0.001	0.000	0.000
748	A	3563	HOH	0	-0.056	-0.034	52.622	0.000	0.000	0.000	0.000
749	A	3600	HOH	0	-0.019	-0.018	37.833	0.000	0.000	0.000	0.000
750	A	3607	HOH	0	0.001	-0.001	14.296	0.005	0.005	0.000	0.000
751	A	3623	HOH	0	-0.043	-0.033	52.358	0.000	0.000	0.000	0.000
752	A	3633	HOH	0	-0.029	-0.016	47.752	0.000	0.000	0.000	0.000
753	A	3639	HOH	0	0.029	0.025	16.139	-0.005	-0.005	0.000	0.000
754	A	3642	HOH	0	-0.020	-0.020	52.372	0.000	0.000	0.000	0.000
755	A	3664	HOH	0	0.058	0.034	16.676	-0.009	-0.009	0.000	0.000
756	A	3697	HOH	0	0.009	-0.005	45.991	-0.001	-0.001	0.000	0.000
757	A	3710	HOH	0	0.021	0.020	47.133	0.000	0.000	0.000	0.000
758	A	3715	HOH	0	0.034	0.021	44.206	0.001	0.001	0.000	0.000
759	A	3727	HOH	0	-0.033	-0.032	44.824	0.000	0.000	0.000	0.000
760	A	3758	HOH	0	-0.038	-0.027	29.704	0.002	0.002	0.000	0.000
761	A	3759	HOH	0	-0.007	-0.005	20.010	0.005	0.005	0.000	0.000
762	A	3769	HOH	0	-0.046	-0.028	39.431	0.000	0.000	0.000	0.000
763	A	3774	HOH	0	-0.020	-0.012	44.117	-0.001	-0.001	0.000	0.000
764	A	3781	HOH	0	-0.036	-0.023	11.806	-0.013	-0.013	0.000	0.000
765	A	3783	HOH	0	-0.049	-0.036	25.706	-0.001	-0.001	0.000	0.000
766	A	3854	HOH	0	-0.049	-0.041	16.844	-0.013	-0.013	0.000	0.000
767	A	3881	HOH	0	-0.031	-0.027	43.765	-0.001	-0.001	0.000	0.000
768	A	3884	HOH	0	0.007	0.010	30.605	-0.001	-0.001	0.000	0.000
769	A	3919	HOH	0	0.014	0.012	14.948	0.011	0.011	0.000	0.000
770	A	3931	HOH	0	-0.046	-0.034	6.255	-0.047	-0.047	0.000	0.000
771	A	3935	HOH	0	-0.060	-0.039	27.631	-0.001	-0.001	0.000	0.000
772	A	3939	HOH	0	-0.007	-0.018	28.448	-0.004	-0.004	0.000	0.000
773	A	3960	HOH	0	-0.040	-0.029	49.115	0.000	0.000	0.000	0.000
774	A	3980	HOH	0	0.024	0.014	41.237	0.001	0.001	0.000	0.000
775	A	3981	HOH	0	-0.021	-0.020	11.864	0.009	0.009	0.000	0.000
776	A	3982	HOH	0	-0.003	0.001	40.698	0.001	0.001	0.000	0.000
777	A	4027	HOH	0	0.041	0.026	36.209	0.000	0.000	0.000	0.000
778	A	4037	HOH	0	-0.035	-0.028	27.168	0.001	0.001	0.000	0.000
779	A	4081	HOH	0	-0.049	-0.031	31.318	0.000	0.000	0.000	0.000
780	A	4095	HOH	0	-0.057	-0.033	11.604	-0.009	-0.009	0.000	0.000
781	A	4135	HOH	0	-0.029	-0.023	42.343	-0.001	-0.001	0.000	0.000
782	A	4141	HOH	0	-0.002	0.016	38.147	-0.001	-0.001	0.000	0.000
783	A	4176	HOH	0	0.004	0.006	46.100	0.000	0.000	0.000	0.000
784	A	4185	HOH	0	-0.018	-0.016	38.644	0.001	0.001	0.000	0.000
785	A	4192	HOH	0	0.009	0.012	44.809	-0.001	-0.001	0.000	0.000
786	A	4206	HOH	0	-0.033	-0.034	30.088	0.002	0.002	0.000	0.000
787	A	4223	HOH	0	-0.044	-0.025	27.366	0.002	0.002	0.000	0.000
788	A	4235	HOH	0	-0.035	-0.024	27.088	-0.001	-0.001	0.000	0.000
789	A	4288	HOH	0	-0.053	-0.038	28.084	0.003	0.003	0.000	0.000
790	A	4301	HOH	0	-0.016	0.001	44.300	0.000	0.000	0.000	0.000
791	A	4307	HOH	0	-0.039	-0.028	54.623	0.000	0.000	0.000	0.000
792	A	4324	HOH	0	-0.017	-0.023	51.860	0.000	0.000	0.000	0.000
793	A	4357	HOH	0	-0.035	-0.024	42.487	0.000	0.000	0.000	0.000
794	A	4364	HOH	0	-0.008	-0.003	30.660	0.000	0.000	0.000	0.000
795	A	4394	HOH	0	0.035	0.025	35.783	0.001	0.001	0.000	0.000
796	A	4434	HOH	0	0.030	0.024	37.496	-0.001	-0.001	0.000	0.000
797	A	4454	HOH	0	-0.029	-0.020	34.499	0.002	0.002	0.000	0.000
798	A	4455	HOH	0	-0.006	-0.001	36.673	0.002	0.002	0.000	0.000
799	A	4463	HOH	0	-0.030	-0.006	48.061	0.001	0.001	0.000	0.000
800	A	4489	HOH	0	-0.020	-0.033	19.376	0.002	0.002	0.000	0.000
801	A	4497	HOH	0	-0.038	-0.023	48.440	0.000	0.000	0.000	0.000
802	A	4532	HOH	0	0.010	0.006	13.145	0.006	0.006	0.000	0.000
803	A	4550	HOH	0	-0.056	-0.040	45.965	0.000	0.000	0.000	0.000
804	A	4554	HOH	0	-0.041	-0.038	48.958	0.000	0.000	0.000	0.000
805	A	4560	HOH	0	-0.067	-0.045	19.663	0.001	0.001	0.000	0.000
806	A	4563	HOH	0	-0.005	-0.009	40.046	-0.001	-0.001	0.000	0.000
807	A	4584	HOH	0	-0.027	-0.014	55.370	0.000	0.000	0.000	0.000
808	A	4599	HOH	0	-0.034	-0.040	48.516	0.000	0.000	0.000	0.000
809	A	4607	HOH	0	-0.041	-0.029	52.548	0.000	0.000	0.000	0.000
810	A	4618	HOH	0	0.015	0.014	38.540	0.001	0.001	0.000	0.000
811	A	4638	HOH	0	-0.012	-0.014	22.916	0.005	0.005	0.000	0.000
812	A	4673	HOH	0	-0.035	-0.020	48.637	-0.001	-0.001	0.000	0.000
813	A	4675	HOH	0	-0.039	-0.027	28.088	0.000	0.000	0.000	0.000
814	A	4683	HOH	0	0.009	0.001	30.370	-0.002	-0.002	0.000	0.000
815	A	4697	HOH	0	-0.010	-0.012	27.850	0.001	0.001	0.000	0.000
816	A	4715	HOH	0	-0.047	-0.026	30.977	0.002	0.002	0.000	0.000
817	A	4746	HOH	0	-0.042	-0.027	32.833	0.001	0.001	0.000	0.000
818	A	4749	HOH	0	0.004	0.002	44.303	0.000	0.000	0.000	0.000
819	A	4751	HOH	0	-0.005	-0.011	32.802	0.001	0.001	0.000	0.000
820	A	4755	HOH	0	-0.058	-0.038	51.824	0.000	0.000	0.000	0.000
821	A	4787	HOH	0	-0.017	-0.011	34.071	0.001	0.001	0.000	0.000
822	A	4792	HOH	0	-0.009	-0.014	15.355	0.012	0.012	0.000	0.000
823	A	4814	HOH	0	-0.016	-0.018	25.927	0.004	0.004	0.000	0.000
824	B	1057	HOH	0	-0.008	-0.010	39.510	-0.001	-0.001	0.000	0.000
825	B	1078	HOH	0	0.026	0.016	46.919	0.000	0.000	0.000	0.000
826	B	1599	HOH	0	0.030	0.028	47.902	0.000	0.000	0.000	0.000
827	B	1658	HOH	0	0.038	0.029	47.265	0.000	0.000	0.000	0.000
828	B	1802	HOH	0	0.002	0.021	48.057	0.000	0.000	0.000	0.000
829	B	1847	HOH	0	0.030	0.030	45.636	-0.001	-0.001	0.000	0.000
830	B	2480	HOH	0	-0.031	-0.016	55.775	0.000	0.000	0.000	0.000
831	B	3908	HOH	0	0.026	0.017	47.630	0.000	0.000	0.000	0.000
832	B	4279	HOH	0	0.006	0.011	41.791	0.000	0.000	0.000	0.000
833	C	1021	HOH	0	-0.027	-0.021	48.956	0.000	0.000	0.000	0.000
834	D	1019	HOH	0	0.026	0.016	44.638	-0.001	-0.001	0.000	0.000
835	D	1041	HOH	0	-0.024	-0.013	54.392	0.000	0.000	0.000	0.000
836	D	1514	HOH	0	-0.011	-0.011	50.300	0.000	0.000	0.000	0.000
837	D	1598	HOH	0	-0.005	-0.003	41.355	0.000	0.000	0.000	0.000
838	D	2298	HOH	0	-0.009	-0.009	54.445	0.000	0.000	0.000	0.000
839	D	2973	HOH	0	0.015	0.009	47.205	-0.001	-0.001	0.000	0.000
840	D	4239	HOH	0	-0.035	-0.025	50.297	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ACE)