FMO DATABASE

FMODB ID: PZN1N

Calculation Name: 3K0B-A-Xray33

Preferred Name:
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Target Type:
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Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 3K0B

Chain ID: A

ChEMBL ID:
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UniProt ID:
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Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

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	693
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-8022118.236427
FMO2-HF: Nuclear repulsion	7848521.74138
FMO2-HF: Total energy	-173596.495046
FMO2-MP2: Total energy	-174100.494504

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:-10:SER)

Summations of interaction energy for fragment #1(A:-10:SER)

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.
-26.093	-18.254	7.085	-7.04	-7.886	-0.046

Interaction energy analysis for fragmet #1(A:-10:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.016

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	-8	GLY	0	0.078	0.037	3.406	-6.278	-3.633	0.023	-1.406	-1.262	0.009
4	A	-7	ARG	1	0.886	0.935	5.106	-3.377	-3.240	-0.001	-0.010	-0.126	0.000
5	A	-6	GLU	-1	-0.903	-0.921	6.614	2.321	2.321	0.000	0.000	0.000	0.000
6	A	-5	ASN	0	0.003	-0.007	8.255	-0.447	-0.447	0.000	0.000	0.000	0.000
7	A	-4	LEU	0	0.097	0.034	11.113	0.063	0.063	0.000	0.000	0.000	0.000
8	A	-3	TYR	0	-0.031	-0.017	12.197	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	-2	PHE	0	0.005	-0.011	10.931	-0.169	-0.169	0.000	0.000	0.000	0.000
10	A	-1	GLN	0	0.014	0.036	8.919	-0.262	-0.262	0.000	0.000	0.000	0.000
11	A	0	GLY	0	0.015	0.009	12.167	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	1	MET	0	-0.068	-0.028	14.822	-0.054	-0.054	0.000	0.000	0.000	0.000
13	A	2	LYS	1	0.879	0.965	14.765	-0.359	-0.359	0.000	0.000	0.000	0.000
14	A	3	SER	0	0.003	0.010	13.133	0.083	0.083	0.000	0.000	0.000	0.000
15	A	4	PHE	0	-0.023	-0.017	12.892	-0.110	-0.110	0.000	0.000	0.000	0.000
16	A	5	GLN	0	0.035	0.016	13.867	0.069	0.069	0.000	0.000	0.000	0.000
17	A	6	LEU	0	0.025	0.021	11.011	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	7	VAL	0	-0.014	-0.013	14.871	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	8	ALA	0	0.047	0.044	13.907	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	9	THR	0	0.025	0.073	15.951	0.027	0.027	0.000	0.000	0.000	0.000
21	A	10	ALA	0	0.015	0.010	18.925	-0.044	-0.044	0.000	0.000	0.000	0.000
22	A	11	ALA	0	0.054	0.029	20.862	0.038	0.038	0.000	0.000	0.000	0.000
23	A	12	SER	0	-0.007	-0.002	23.391	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	13	GLY	0	0.015	0.004	24.421	0.003	0.003	0.000	0.000	0.000	0.000
25	A	14	LEU	0	-0.053	-0.035	20.746	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	15	GLU	-1	-0.725	-0.821	18.872	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	16	ALA	0	0.001	0.010	17.381	-0.035	-0.035	0.000	0.000	0.000	0.000
28	A	17	ILE	0	0.002	0.003	16.412	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	18	VAL	0	0.048	0.023	14.430	-0.084	-0.084	0.000	0.000	0.000	0.000
30	A	19	GLY	0	0.004	0.001	12.957	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	20	LYS	1	0.983	0.989	11.717	0.450	0.450	0.000	0.000	0.000	0.000
32	A	21	GLU	-1	-0.742	-0.844	10.361	-1.074	-1.074	0.000	0.000	0.000	0.000
33	A	22	VAL	0	0.021	0.012	8.615	-0.297	-0.297	0.000	0.000	0.000	0.000
34	A	23	ALA	0	0.041	0.016	7.001	-0.240	-0.240	0.000	0.000	0.000	0.000
35	A	24	ARG	1	0.788	0.893	6.328	1.678	1.678	0.000	0.000	0.000	0.000
36	A	25	LEU	0	-0.050	-0.008	3.732	-1.325	-0.978	0.003	-0.093	-0.257	0.000
37	A	26	GLY	0	0.028	0.020	2.465	-4.240	-1.910	2.141	-2.289	-2.182	-0.020
38	A	27	TYR	0	-0.068	-0.032	3.523	0.580	0.645	0.002	0.089	-0.156	0.000
39	A	28	ASP	-1	-0.845	-0.915	6.384	-0.246	-0.246	0.000	0.000	0.000	0.000
40	A	29	PRO	0	-0.038	-0.009	9.869	0.105	0.105	0.000	0.000	0.000	0.000
41	A	30	LYS	1	0.953	0.992	12.408	0.064	0.064	0.000	0.000	0.000	0.000
42	A	31	VAL	0	-0.020	-0.022	16.086	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	32	GLU	-1	-0.844	-0.919	18.062	-0.049	-0.049	0.000	0.000	0.000	0.000
44	A	33	ASN	0	0.006	-0.008	21.427	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	34	GLY	0	0.000	-0.020	22.651	0.018	0.018	0.000	0.000	0.000	0.000
46	A	35	LYS	1	0.792	0.908	19.530	0.149	0.149	0.000	0.000	0.000	0.000
47	A	36	VAL	0	0.036	0.025	13.707	0.011	0.011	0.000	0.000	0.000	0.000
48	A	37	TYR	0	-0.058	-0.041	15.201	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	38	PHE	0	0.006	-0.004	9.210	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	39	GLU	-1	-0.834	-0.867	11.508	0.545	0.545	0.000	0.000	0.000	0.000
51	A	40	GLY	0	0.007	0.007	9.077	0.003	0.003	0.000	0.000	0.000	0.000
52	A	41	ASP	-1	-0.673	-0.802	7.435	1.650	1.650	0.000	0.000	0.000	0.000
53	A	42	LEU	0	-0.003	-0.017	10.067	-0.204	-0.204	0.000	0.000	0.000	0.000
54	A	43	SER	0	0.089	0.019	6.046	-0.338	-0.338	0.000	0.000	0.000	0.000
55	A	44	ALA	0	-0.015	0.020	6.855	-0.439	-0.439	0.000	0.000	0.000	0.000
56	A	45	ILE	0	-0.041	-0.013	7.685	-0.256	-0.256	0.000	0.000	0.000	0.000
57	A	46	ALA	0	0.010	0.010	9.614	-0.110	-0.110	0.000	0.000	0.000	0.000
58	A	47	ARG	1	0.832	0.876	1.962	3.601	3.983	3.052	-1.350	-2.085	-0.008
59	A	48	ALA	0	-0.012	-0.004	8.184	-0.156	-0.156	0.000	0.000	0.000	0.000
60	A	49	ASN	0	-0.026	-0.021	10.238	0.005	0.005	0.000	0.000	0.000	0.000
61	A	50	LEU	0	0.021	0.027	10.434	0.027	0.027	0.000	0.000	0.000	0.000
62	A	51	TRP	0	0.029	0.004	7.646	0.011	0.011	0.000	0.000	0.000	0.000
63	A	52	LEU	0	-0.080	-0.018	10.470	0.036	0.036	0.000	0.000	0.000	0.000
64	A	53	ARG	1	0.869	0.928	12.359	1.095	1.095	0.000	0.000	0.000	0.000
65	A	54	VAL	0	0.021	0.010	15.557	0.091	0.091	0.000	0.000	0.000	0.000
66	A	55	ALA	0	-0.016	-0.002	15.644	0.066	0.066	0.000	0.000	0.000	0.000
67	A	56	ASP	-1	-0.766	-0.842	17.476	-0.276	-0.276	0.000	0.000	0.000	0.000
68	A	57	ARG	1	0.798	0.863	18.646	0.213	0.213	0.000	0.000	0.000	0.000
69	A	58	VAL	0	0.057	0.041	13.306	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	59	LYS	1	0.732	0.878	16.503	0.171	0.171	0.000	0.000	0.000	0.000
71	A	60	ILE	0	0.093	0.060	16.416	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	61	VAL	0	0.001	-0.009	18.214	-0.016	-0.016	0.000	0.000	0.000	0.000
73	A	62	VAL	0	-0.009	0.004	20.319	0.033	0.033	0.000	0.000	0.000	0.000
74	A	63	GLY	0	0.046	0.013	22.700	0.025	0.025	0.000	0.000	0.000	0.000
75	A	64	VAL	0	-0.012	0.001	23.470	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	65	PHE	0	-0.047	-0.011	26.293	0.012	0.012	0.000	0.000	0.000	0.000
77	A	66	LYS	1	0.994	0.996	29.867	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	67	ALA	0	-0.025	-0.010	33.142	0.006	0.006	0.000	0.000	0.000	0.000
79	A	68	THR	0	-0.032	-0.003	36.106	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	69	THR	0	0.056	0.026	39.457	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	70	PHE	0	0.060	0.004	39.115	0.002	0.002	0.000	0.000	0.000	0.000
82	A	71	ASP	-1	-0.859	-0.919	39.642	0.017	0.017	0.000	0.000	0.000	0.000
83	A	72	GLU	-1	-0.791	-0.879	36.926	0.025	0.025	0.000	0.000	0.000	0.000
84	A	73	LEU	0	-0.005	-0.003	33.469	0.004	0.004	0.000	0.000	0.000	0.000
85	A	74	PHE	0	-0.048	-0.011	35.026	0.003	0.003	0.000	0.000	0.000	0.000
86	A	75	GLU	-1	-0.767	-0.867	35.848	0.049	0.049	0.000	0.000	0.000	0.000
87	A	76	LYS	1	0.860	0.930	32.432	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	77	THR	0	0.027	0.001	30.756	0.005	0.005	0.000	0.000	0.000	0.000
89	A	78	LYS	1	0.799	0.908	31.070	-0.047	-0.047	0.000	0.000	0.000	0.000
90	A	79	ALA	0	-0.026	-0.015	32.040	0.007	0.007	0.000	0.000	0.000	0.000
91	A	80	LEU	0	-0.046	-0.008	26.232	0.011	0.011	0.000	0.000	0.000	0.000
92	A	81	PRO	0	0.034	0.027	24.436	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	82	TRP	0	0.018	-0.013	25.566	0.006	0.006	0.000	0.000	0.000	0.000
94	A	83	GLU	-1	-0.704	-0.828	26.280	0.110	0.110	0.000	0.000	0.000	0.000
95	A	84	ASP	-1	-0.783	-0.870	22.304	0.186	0.186	0.000	0.000	0.000	0.000
96	A	85	TYR	0	-0.041	-0.015	19.157	0.006	0.006	0.000	0.000	0.000	0.000
97	A	86	LEU	0	-0.007	0.024	23.069	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	87	PRO	0	0.049	0.044	24.871	0.008	0.008	0.000	0.000	0.000	0.000
99	A	88	LEU	0	-0.003	-0.012	27.715	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	89	ASP	-1	-0.826	-0.879	29.445	0.030	0.030	0.000	0.000	0.000	0.000
101	A	90	ALA	0	0.002	0.024	27.794	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	91	GLN	0	0.017	-0.013	28.932	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	92	PHE	0	-0.005	-0.026	28.498	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	93	PRO	0	-0.019	0.005	29.081	0.003	0.003	0.000	0.000	0.000	0.000
105	A	94	VAL	0	0.036	0.001	29.895	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	95	ALA	0	-0.034	0.014	29.771	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	96	GLY	0	0.045	-0.004	31.144	0.006	0.006	0.000	0.000	0.000	0.000
108	A	97	LYS	1	0.878	0.953	28.858	0.100	0.100	0.000	0.000	0.000	0.000
109	A	98	SER	0	0.013	-0.015	32.649	0.006	0.006	0.000	0.000	0.000	0.000
110	A	99	VAL	0	-0.022	-0.020	32.243	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	100	LYS	1	0.943	0.962	34.961	0.065	0.065	0.000	0.000	0.000	0.000
112	A	101	SER	0	0.008	0.003	35.389	0.003	0.003	0.000	0.000	0.000	0.000
113	A	102	THR	0	0.043	0.018	37.808	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	103	LEU	0	-0.012	0.005	36.793	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	104	TYR	0	0.005	0.025	38.013	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	105	SER	0	0.014	0.035	39.510	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	106	VAL	0	0.030	0.016	35.519	0.003	0.003	0.000	0.000	0.000	0.000
118	A	107	PRO	0	0.038	0.021	37.565	0.003	0.003	0.000	0.000	0.000	0.000
119	A	108	ASP	-1	-0.803	-0.891	39.665	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	109	CYS	0	-0.049	-0.030	35.187	0.005	0.005	0.000	0.000	0.000	0.000
121	A	110	GLN	0	-0.014	-0.007	34.470	0.003	0.003	0.000	0.000	0.000	0.000
122	A	111	ALA	0	-0.007	0.014	35.991	0.004	0.004	0.000	0.000	0.000	0.000
123	A	112	ILE	0	0.003	0.002	37.189	0.005	0.005	0.000	0.000	0.000	0.000
124	A	113	VAL	0	0.019	0.000	31.265	0.006	0.006	0.000	0.000	0.000	0.000
125	A	114	LYS	1	0.831	0.908	33.147	0.011	0.011	0.000	0.000	0.000	0.000
126	A	115	LYS	1	0.907	0.954	35.091	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	116	ALA	0	0.038	0.022	34.396	0.005	0.005	0.000	0.000	0.000	0.000
128	A	117	ILE	0	0.012	0.004	29.379	0.007	0.007	0.000	0.000	0.000	0.000
129	A	118	VAL	0	0.015	0.016	32.842	0.007	0.007	0.000	0.000	0.000	0.000
130	A	119	ASN	0	0.011	0.017	35.451	0.010	0.010	0.000	0.000	0.000	0.000
131	A	120	ARG	1	0.838	0.912	29.453	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	121	VAL	0	0.045	0.012	30.289	0.008	0.008	0.000	0.000	0.000	0.000
133	A	122	SER	0	-0.023	-0.021	32.918	0.003	0.003	0.000	0.000	0.000	0.000
134	A	123	GLU	-1	-0.804	-0.835	35.918	0.074	0.074	0.000	0.000	0.000	0.000
135	A	124	LYS	1	0.876	0.930	31.512	-0.101	-0.101	0.000	0.000	0.000	0.000
136	A	125	TYR	0	-0.002	-0.009	28.142	0.011	0.011	0.000	0.000	0.000	0.000
137	A	126	ARG	1	0.888	0.940	34.536	-0.098	-0.098	0.000	0.000	0.000	0.000
138	A	127	ARG	1	0.942	0.956	38.177	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	128	SER	0	0.029	0.035	36.641	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	129	GLY	0	0.028	0.007	38.769	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	130	ARG	1	0.899	0.929	33.422	-0.064	-0.064	0.000	0.000	0.000	0.000
142	A	131	LEU	0	-0.030	0.016	33.619	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	132	MET	0	-0.018	-0.009	34.791	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	133	GLU	-1	-0.807	-0.864	33.128	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	134	THR	0	-0.035	-0.033	33.212	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	135	GLY	0	0.033	0.039	29.963	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	136	ALA	0	-0.003	0.019	24.670	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	137	LEU	0	0.006	-0.007	25.963	0.006	0.006	0.000	0.000	0.000	0.000
149	A	138	PHE	0	0.018	0.011	21.916	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	139	LYS	1	0.889	0.946	24.897	0.100	0.100	0.000	0.000	0.000	0.000
151	A	140	LEU	0	0.048	0.031	24.942	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	141	GLU	-1	-0.838	-0.900	26.251	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	142	VAL	0	0.031	0.030	27.358	0.008	0.008	0.000	0.000	0.000	0.000
154	A	143	SER	0	-0.031	-0.025	27.434	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	144	ILE	0	0.014	0.007	29.359	0.006	0.006	0.000	0.000	0.000	0.000
156	A	145	LEU	0	0.023	0.006	28.669	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	146	LYS	1	0.904	0.961	31.821	0.061	0.061	0.000	0.000	0.000	0.000
158	A	147	ASP	-1	-0.734	-0.836	34.333	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	148	GLU	-1	-0.829	-0.876	27.415	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	149	VAL	0	-0.015	-0.007	29.653	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	150	THR	0	0.023	0.016	23.445	0.010	0.010	0.000	0.000	0.000	0.000
162	A	151	LEU	0	-0.027	-0.008	25.688	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	152	THR	0	0.033	0.001	21.543	0.003	0.003	0.000	0.000	0.000	0.000
164	A	153	ILE	0	0.025	0.017	20.875	0.000	0.000	0.000	0.000	0.000	0.000
165	A	154	ASP	-1	-0.776	-0.878	20.295	-0.183	-0.183	0.000	0.000	0.000	0.000
166	A	155	THR	0	0.024	-0.008	15.966	0.004	0.004	0.000	0.000	0.000	0.000
167	A	156	SER	0	0.035	0.010	17.200	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	157	GLY	0	0.051	0.030	19.007	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	158	ALA	0	-0.024	0.002	22.725	0.007	0.007	0.000	0.000	0.000	0.000
170	A	159	GLY	0	-0.011	-0.021	21.926	-0.020	-0.020	0.000	0.000	0.000	0.000
171	A	160	LEU	0	0.034	0.020	15.775	0.011	0.011	0.000	0.000	0.000	0.000
172	A	161	HIS	0	-0.052	-0.012	19.705	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	162	LYS	1	0.838	0.919	21.978	0.217	0.217	0.000	0.000	0.000	0.000
174	A	163	ARG	1	0.785	0.849	18.141	0.499	0.499	0.000	0.000	0.000	0.000
175	A	164	GLY	0	0.053	0.052	21.247	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	165	TYR	0	0.046	-0.007	21.695	0.038	0.038	0.000	0.000	0.000	0.000
177	A	166	ARG	1	0.819	0.899	25.594	0.254	0.254	0.000	0.000	0.000	0.000
178	A	167	LEU	0	-0.035	-0.006	26.248	0.018	0.018	0.000	0.000	0.000	0.000
179	A	168	ALA	0	-0.007	-0.014	29.672	0.007	0.007	0.000	0.000	0.000	0.000
180	A	169	GLN	0	0.057	0.039	31.345	0.004	0.004	0.000	0.000	0.000	0.000
181	A	170	GLY	0	-0.017	0.002	33.459	0.001	0.001	0.000	0.000	0.000	0.000
182	A	171	SER	0	-0.042	-0.041	31.071	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	172	ALA	0	-0.008	0.012	32.130	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	173	PRO	0	-0.055	-0.010	30.426	0.001	0.001	0.000	0.000	0.000	0.000
185	A	174	ILE	0	0.023	0.027	26.906	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	175	LYS	1	0.883	0.952	24.772	0.240	0.240	0.000	0.000	0.000	0.000
187	A	176	GLU	-1	-0.686	-0.821	22.148	-0.295	-0.295	0.000	0.000	0.000	0.000
188	A	177	THR	0	-0.002	0.000	19.325	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	178	MET	0	-0.054	-0.011	21.125	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	179	ALA	0	0.044	0.015	23.693	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	180	ALA	0	0.045	0.023	18.131	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	181	ALA	0	-0.034	-0.018	19.785	-0.025	-0.025	0.000	0.000	0.000	0.000
193	A	182	LEU	0	-0.033	-0.030	20.789	0.002	0.002	0.000	0.000	0.000	0.000
194	A	183	VAL	0	0.062	0.031	20.297	0.009	0.009	0.000	0.000	0.000	0.000
195	A	184	LEU	0	-0.002	0.013	15.733	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	185	LEU	0	-0.074	-0.007	19.290	0.005	0.005	0.000	0.000	0.000	0.000
197	A	186	THR	0	-0.031	0.000	22.124	0.039	0.039	0.000	0.000	0.000	0.000
198	A	187	SER	0	-0.013	-0.022	21.643	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	188	TRP	0	-0.024	0.005	20.070	-0.014	-0.014	0.000	0.000	0.000	0.000
200	A	189	HIS	0	0.067	0.046	17.852	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	190	PRO	0	0.026	0.026	18.597	0.047	0.047	0.000	0.000	0.000	0.000
202	A	191	ASP	-1	-0.810	-0.889	21.793	-0.381	-0.381	0.000	0.000	0.000	0.000
203	A	192	ARG	1	0.777	0.882	23.525	0.372	0.372	0.000	0.000	0.000	0.000
204	A	193	PRO	0	0.031	0.036	26.005	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	194	PHE	0	-0.025	-0.009	24.535	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	195	TYR	0	0.015	0.007	28.059	0.014	0.014	0.000	0.000	0.000	0.000
207	A	196	ASP	-1	-0.705	-0.864	29.387	-0.240	-0.240	0.000	0.000	0.000	0.000
208	A	197	PRO	0	0.010	0.003	31.311	0.006	0.006	0.000	0.000	0.000	0.000
209	A	198	VAL	0	0.014	0.019	34.032	0.014	0.014	0.000	0.000	0.000	0.000
210	A	199	CYS	0	-0.043	0.013	31.291	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	200	GLY	0	0.047	0.036	31.997	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	201	SER	0	-0.060	-0.067	31.877	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	202	GLY	0	0.068	0.022	29.756	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	203	THR	0	-0.032	-0.022	25.265	-0.021	-0.021	0.000	0.000	0.000	0.000
215	A	204	ILE	0	-0.026	-0.009	24.927	-0.034	-0.034	0.000	0.000	0.000	0.000
216	A	205	PRO	0	0.003	0.001	24.530	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	206	ILE	0	0.053	0.041	22.740	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	207	GLU	-1	-0.748	-0.836	19.698	-0.542	-0.542	0.000	0.000	0.000	0.000
219	A	208	ALA	0	0.021	0.009	19.668	-0.064	-0.064	0.000	0.000	0.000	0.000
220	A	209	ALA	0	0.054	0.025	20.205	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	210	LEU	0	-0.033	-0.006	17.145	-0.046	-0.046	0.000	0.000	0.000	0.000
222	A	211	ILE	0	-0.078	-0.039	15.575	-0.103	-0.103	0.000	0.000	0.000	0.000
223	A	212	GLY	0	0.001	-0.003	15.763	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	213	GLN	0	0.071	0.035	16.805	-0.024	-0.024	0.000	0.000	0.000	0.000
225	A	214	ASN	0	-0.018	0.015	9.137	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	215	ILE	0	0.034	0.021	12.292	-0.147	-0.147	0.000	0.000	0.000	0.000
227	A	216	ALA	0	-0.011	0.002	11.230	0.025	0.025	0.000	0.000	0.000	0.000
228	A	217	PRO	0	-0.033	-0.012	12.635	0.140	0.140	0.000	0.000	0.000	0.000
229	A	218	GLY	0	0.034	0.007	14.495	0.100	0.100	0.000	0.000	0.000	0.000
230	A	219	PHE	0	0.000	0.001	13.934	0.042	0.042	0.000	0.000	0.000	0.000
231	A	220	ASN	0	0.020	0.019	16.048	0.052	0.052	0.000	0.000	0.000	0.000
232	A	221	ARG	1	0.743	0.898	18.590	0.375	0.375	0.000	0.000	0.000	0.000
233	A	222	GLU	-1	-0.860	-0.901	18.950	-0.190	-0.190	0.000	0.000	0.000	0.000
234	A	223	PHE	0	-0.046	-0.033	16.070	-0.016	-0.016	0.000	0.000	0.000	0.000
235	A	224	VAL	0	-0.033	-0.013	19.227	0.027	0.027	0.000	0.000	0.000	0.000
236	A	225	SER	0	0.020	0.009	16.655	0.021	0.021	0.000	0.000	0.000	0.000
237	A	226	GLU	-1	-0.721	-0.830	16.989	-0.180	-0.180	0.000	0.000	0.000	0.000
238	A	227	THR	0	-0.036	-0.025	18.794	0.029	0.029	0.000	0.000	0.000	0.000
239	A	228	TRP	0	-0.048	-0.020	17.885	0.011	0.011	0.000	0.000	0.000	0.000
240	A	229	ASP	-1	-0.825	-0.923	20.297	0.093	0.093	0.000	0.000	0.000	0.000
241	A	230	TRP	0	-0.001	-0.010	16.331	0.020	0.020	0.000	0.000	0.000	0.000
242	A	231	MET	0	-0.061	0.024	12.474	0.051	0.051	0.000	0.000	0.000	0.000
243	A	232	PRO	0	0.022	0.024	14.968	-0.046	-0.046	0.000	0.000	0.000	0.000
244	A	233	LYS	1	1.050	1.030	15.521	0.032	0.032	0.000	0.000	0.000	0.000
245	A	234	GLN	0	0.020	0.009	13.733	-0.095	-0.095	0.000	0.000	0.000	0.000
246	A	235	VAL	0	0.024	0.029	9.957	-0.016	-0.016	0.000	0.000	0.000	0.000
247	A	236	TRP	0	0.031	0.002	10.855	-0.139	-0.139	0.000	0.000	0.000	0.000
248	A	237	ALA	0	0.018	0.022	13.015	-0.103	-0.103	0.000	0.000	0.000	0.000
249	A	238	ASP	-1	-0.794	-0.864	9.511	0.175	0.175	0.000	0.000	0.000	0.000
250	A	239	ALA	0	-0.067	-0.022	8.488	-0.200	-0.200	0.000	0.000	0.000	0.000
251	A	240	ARG	1	0.843	0.884	9.499	0.048	0.048	0.000	0.000	0.000	0.000
252	A	241	GLN	0	0.052	0.055	11.704	0.022	0.022	0.000	0.000	0.000	0.000
253	A	242	GLU	-1	-0.737	-0.834	3.914	-5.658	-5.389	0.000	-0.086	-0.183	0.000
254	A	243	ALA	0	-0.061	-0.045	8.451	-0.312	-0.312	0.000	0.000	0.000	0.000
255	A	244	GLU	-1	-0.893	-0.938	10.054	-0.480	-0.480	0.000	0.000	0.000	0.000
256	A	245	ASP	-1	-0.783	-0.888	9.164	-0.627	-0.627	0.000	0.000	0.000	0.000
257	A	246	LEU	0	-0.071	-0.025	4.760	-0.169	-0.130	-0.001	-0.001	-0.037	0.000
258	A	247	ALA	0	0.002	0.039	9.121	0.020	0.020	0.000	0.000	0.000	0.000
259	A	248	ASN	0	-0.029	-0.018	12.362	0.051	0.051	0.000	0.000	0.000	0.000
260	A	249	TYR	0	-0.020	-0.047	15.056	0.050	0.050	0.000	0.000	0.000	0.000
261	A	250	ASP	-1	-0.885	-0.932	17.688	-0.472	-0.472	0.000	0.000	0.000	0.000
262	A	251	GLN	0	-0.023	0.025	18.047	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	252	PRO	0	0.005	0.005	19.973	0.009	0.009	0.000	0.000	0.000	0.000
264	A	253	LEU	0	0.014	0.013	20.895	-0.030	-0.030	0.000	0.000	0.000	0.000
265	A	254	ASN	0	0.022	0.043	24.679	0.034	0.034	0.000	0.000	0.000	0.000
266	A	255	ILE	0	0.008	-0.006	23.419	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	256	ILE	0	0.009	0.012	28.115	0.011	0.011	0.000	0.000	0.000	0.000
268	A	257	GLY	0	0.000	-0.017	31.045	-0.010	-0.010	0.000	0.000	0.000	0.000
269	A	258	GLY	0	-0.010	0.001	32.173	0.009	0.009	0.000	0.000	0.000	0.000
270	A	259	ASP	-1	-0.734	-0.869	35.775	-0.165	-0.165	0.000	0.000	0.000	0.000
271	A	260	ILE	0	0.058	0.031	37.940	0.003	0.003	0.000	0.000	0.000	0.000
272	A	261	ASP	-1	-0.772	-0.851	39.981	-0.122	-0.122	0.000	0.000	0.000	0.000
273	A	262	ALA	0	0.063	0.018	39.730	-0.008	-0.008	0.000	0.000	0.000	0.000
274	A	263	ARG	1	0.950	0.974	39.965	0.106	0.106	0.000	0.000	0.000	0.000
275	A	264	LEU	0	0.005	0.008	36.296	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	265	ILE	0	0.022	0.015	35.204	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	266	GLU	-1	-0.859	-0.899	35.161	-0.162	-0.162	0.000	0.000	0.000	0.000
278	A	267	ILE	0	-0.018	-0.009	33.236	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	268	ALA	0	-0.009	0.016	31.345	-0.010	-0.010	0.000	0.000	0.000	0.000
280	A	269	LYS	1	0.869	0.935	30.380	0.153	0.153	0.000	0.000	0.000	0.000
281	A	270	GLN	0	0.053	0.039	30.734	-0.011	-0.011	0.000	0.000	0.000	0.000
282	A	271	ASN	0	0.040	0.016	28.093	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	272	ALA	0	0.010	0.005	26.215	-0.021	-0.021	0.000	0.000	0.000	0.000
284	A	273	VAL	0	0.003	0.016	25.870	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	274	GLU	-1	-0.877	-0.927	26.020	-0.250	-0.250	0.000	0.000	0.000	0.000
286	A	275	ALA	0	-0.050	-0.002	22.412	-0.016	-0.016	0.000	0.000	0.000	0.000
287	A	276	GLY	0	0.051	0.028	21.498	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	277	LEU	0	-0.008	0.010	20.875	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	278	GLY	0	0.082	0.044	24.067	0.013	0.013	0.000	0.000	0.000	0.000
290	A	279	ASP	-1	-0.835	-0.884	27.342	-0.214	-0.214	0.000	0.000	0.000	0.000
291	A	280	LEU	0	0.056	0.067	23.100	0.011	0.011	0.000	0.000	0.000	0.000
292	A	281	ILE	0	-0.018	0.009	24.949	0.002	0.002	0.000	0.000	0.000	0.000
293	A	282	THR	0	0.047	0.049	28.444	0.023	0.023	0.000	0.000	0.000	0.000
294	A	283	PHE	0	-0.002	0.001	28.675	0.001	0.001	0.000	0.000	0.000	0.000
295	A	284	ARG	1	0.885	0.929	33.761	0.186	0.186	0.000	0.000	0.000	0.000
296	A	285	GLN	0	-0.029	-0.015	37.362	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	286	LEU	0	-0.041	-0.024	37.248	0.003	0.003	0.000	0.000	0.000	0.000
298	A	287	GLN	0	0.074	0.046	39.990	-0.006	-0.006	0.000	0.000	0.000	0.000
299	A	288	VAL	0	0.023	0.013	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	289	ALA	0	-0.010	-0.013	41.004	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	290	ASP	-1	-0.825	-0.890	43.400	-0.112	-0.112	0.000	0.000	0.000	0.000
302	A	291	PHE	0	-0.068	-0.018	35.272	0.001	0.001	0.000	0.000	0.000	0.000
303	A	292	GLN	0	0.002	-0.006	40.627	0.005	0.005	0.000	0.000	0.000	0.000
304	A	293	THR	0	-0.001	0.008	35.593	-0.004	-0.004	0.000	0.000	0.000	0.000
305	A	294	GLU	-1	-0.813	-0.894	38.390	-0.128	-0.128	0.000	0.000	0.000	0.000
306	A	295	ASP	-1	-0.816	-0.865	33.070	-0.207	-0.207	0.000	0.000	0.000	0.000
307	A	296	GLU	-1	-0.880	-0.916	33.671	-0.156	-0.156	0.000	0.000	0.000	0.000
308	A	297	TYR	0	-0.033	-0.026	29.537	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	298	GLY	0	0.071	0.032	28.924	-0.021	-0.021	0.000	0.000	0.000	0.000
310	A	299	VAL	0	-0.072	-0.045	25.855	0.007	0.007	0.000	0.000	0.000	0.000
311	A	300	VAL	0	0.015	0.020	28.945	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	301	VAL	0	-0.032	-0.020	26.014	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	302	ALA	0	0.016	0.011	29.398	0.002	0.002	0.000	0.000	0.000	0.000
314	A	303	ASN	0	-0.068	-0.063	30.348	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	304	PRO	0	0.030	0.035	32.345	0.000	0.000	0.000	0.000	0.000	0.000
316	A	305	PRO	0	0.055	0.061	35.379	0.003	0.003	0.000	0.000	0.000	0.000
317	A	306	TYR	0	-0.152	-0.116	37.092	0.005	0.005	0.000	0.000	0.000	0.000
318	A	307	GLY	0	-0.037	-0.010	39.586	0.000	0.000	0.000	0.000	0.000	0.000
319	A	308	GLU	-1	-0.908	-0.973	42.443	-0.106	-0.106	0.000	0.000	0.000	0.000
320	A	309	ARG	1	0.899	0.964	44.452	0.098	0.098	0.000	0.000	0.000	0.000
321	A	310	LEU	0	0.058	0.037	47.467	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	311	GLU	-1	-0.964	-0.981	48.788	-0.092	-0.092	0.000	0.000	0.000	0.000
323	A	312	ASP	-1	-0.773	-0.878	44.003	-0.109	-0.109	0.000	0.000	0.000	0.000
324	A	313	GLU	-1	-0.640	-0.684	44.668	-0.107	-0.107	0.000	0.000	0.000	0.000
325	A	314	GLU	-1	-0.756	-0.837	45.748	-0.094	-0.094	0.000	0.000	0.000	0.000
326	A	315	ALA	0	0.000	0.018	45.054	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	316	VAL	0	0.024	0.010	39.934	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	317	ARG	1	0.781	0.865	42.763	0.092	0.092	0.000	0.000	0.000	0.000
329	A	318	GLN	0	-0.085	-0.066	45.078	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	319	LEU	0	0.070	0.052	38.837	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	320	TYR	0	0.019	-0.014	37.306	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	321	ARG	1	0.910	0.956	41.632	0.097	0.097	0.000	0.000	0.000	0.000
333	A	322	GLU	-1	-0.839	-0.891	43.564	-0.116	-0.116	0.000	0.000	0.000	0.000
334	A	323	MET	0	-0.008	0.004	36.272	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	324	GLY	0	-0.013	0.014	40.367	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	325	ILE	0	-0.050	-0.028	41.883	0.002	0.002	0.000	0.000	0.000	0.000
337	A	326	VAL	0	0.006	0.026	40.078	0.002	0.002	0.000	0.000	0.000	0.000
338	A	327	TYR	0	0.034	-0.031	36.614	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	328	LYS	1	0.912	0.976	39.158	0.107	0.107	0.000	0.000	0.000	0.000
340	A	329	ARG	1	0.834	0.897	41.811	0.126	0.126	0.000	0.000	0.000	0.000
341	A	330	MET	0	-0.010	0.030	35.936	0.003	0.003	0.000	0.000	0.000	0.000
342	A	331	PRO	0	0.008	0.004	36.858	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	332	THR	0	0.000	-0.001	34.004	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	333	TRP	0	-0.014	0.001	31.677	-0.020	-0.020	0.000	0.000	0.000	0.000
345	A	334	SER	0	-0.034	-0.015	29.167	0.009	0.009	0.000	0.000	0.000	0.000
346	A	335	VAL	0	-0.018	-0.011	31.294	-0.005	-0.005	0.000	0.000	0.000	0.000
347	A	336	TYR	0	-0.025	0.001	26.781	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	337	VAL	0	0.030	0.015	30.658	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	338	LEU	0	-0.039	-0.005	28.273	0.002	0.002	0.000	0.000	0.000	0.000
350	A	339	THR	0	0.017	-0.001	31.764	0.007	0.007	0.000	0.000	0.000	0.000
351	A	340	SER	0	0.040	0.010	35.127	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	341	TYR	0	-0.008	-0.020	37.353	0.006	0.006	0.000	0.000	0.000	0.000
353	A	342	GLU	-1	-0.911	-0.956	40.066	-0.108	-0.108	0.000	0.000	0.000	0.000
354	A	343	LEU	0	0.000	0.004	41.967	0.000	0.000	0.000	0.000	0.000	0.000
355	A	344	PHE	0	0.032	0.019	37.103	0.000	0.000	0.000	0.000	0.000	0.000
356	A	345	GLU	-1	-0.716	-0.815	38.397	-0.136	-0.136	0.000	0.000	0.000	0.000
357	A	346	GLU	-1	-0.889	-0.938	41.235	-0.108	-0.108	0.000	0.000	0.000	0.000
358	A	347	VAL	0	-0.038	-0.004	43.687	0.004	0.004	0.000	0.000	0.000	0.000
359	A	348	TYR	0	0.004	0.001	37.481	0.000	0.000	0.000	0.000	0.000	0.000
360	A	349	GLY	0	0.012	0.008	42.282	0.000	0.000	0.000	0.000	0.000	0.000
361	A	350	LYS	1	0.935	0.975	38.112	0.148	0.148	0.000	0.000	0.000	0.000
362	A	351	LYS	1	0.974	1.009	39.842	0.103	0.103	0.000	0.000	0.000	0.000
363	A	352	ALA	0	0.002	0.001	34.412	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	353	THR	0	0.028	0.031	32.103	0.005	0.005	0.000	0.000	0.000	0.000
365	A	354	LYS	1	0.937	0.974	26.099	0.246	0.246	0.000	0.000	0.000	0.000
366	A	355	LYS	1	0.936	0.982	32.285	0.132	0.132	0.000	0.000	0.000	0.000
367	A	356	ARG	1	0.816	0.939	23.074	0.290	0.290	0.000	0.000	0.000	0.000
368	A	357	LYS	1	0.979	1.000	30.011	0.136	0.136	0.000	0.000	0.000	0.000
369	A	358	LEU	0	-0.030	0.004	25.620	-0.013	-0.013	0.000	0.000	0.000	0.000
370	A	359	TYR	0	0.021	0.009	28.343	0.023	0.023	0.000	0.000	0.000	0.000
371	A	359	ASN	0	0.059	0.025	26.320	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	360	GLY	0	0.011	0.006	28.064	0.001	0.001	0.000	0.000	0.000	0.000
373	A	361	TYR	0	-0.068	-0.045	31.603	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	362	LEU	0	0.020	0.026	34.325	0.007	0.007	0.000	0.000	0.000	0.000
375	A	363	ARG	1	0.899	0.959	33.569	0.138	0.138	0.000	0.000	0.000	0.000
376	A	364	THR	0	0.030	0.001	30.997	0.005	0.005	0.000	0.000	0.000	0.000
377	A	365	ASP	-1	-0.857	-0.940	32.475	-0.157	-0.157	0.000	0.000	0.000	0.000
378	A	366	LEU	0	-0.012	-0.007	26.664	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	367	TYR	0	-0.040	-0.033	30.779	0.002	0.002	0.000	0.000	0.000	0.000
380	A	368	GLN	0	0.014	0.001	27.040	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	369	TYR	0	-0.007	-0.016	31.266	0.012	0.012	0.000	0.000	0.000	0.000
382	A	370	TRP	0	-0.063	-0.046	27.558	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	371	GLY	0	0.051	0.030	30.559	0.014	0.014	0.000	0.000	0.000	0.000
384	A	372	PRO	0	-0.071	-0.022	30.893	-0.006	-0.006	0.000	0.000	0.000	0.000
385	A	373	NME	0	0.054	0.030	28.311	-0.011	-0.011	0.000	0.000	0.000	0.000
386	A	601	EDO	0	0.061	0.049	26.130	-0.014	-0.014	0.000	0.000	0.000	0.000
387	A	701	GOL	0	-0.070	-0.032	21.899	0.012	0.012	0.000	0.000	0.000	0.000
388	A	360	HOH	0	-0.026	-0.012	39.589	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	382	HOH	0	0.036	0.019	37.509	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	383	HOH	0	-0.021	-0.017	17.829	-0.035	-0.035	0.000	0.000	0.000	0.000
391	A	384	HOH	0	-0.048	-0.031	23.347	0.001	0.001	0.000	0.000	0.000	0.000
392	A	385	HOH	0	-0.020	-0.028	10.905	-0.091	-0.091	0.000	0.000	0.000	0.000
393	A	387	HOH	0	-0.025	-0.030	18.706	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	388	HOH	0	-0.011	-0.007	40.438	0.001	0.001	0.000	0.000	0.000	0.000
395	A	389	HOH	0	-0.026	-0.017	16.413	0.009	0.009	0.000	0.000	0.000	0.000
396	A	390	HOH	0	-0.043	-0.038	6.951	-0.034	-0.034	0.000	0.000	0.000	0.000
397	A	391	HOH	0	-0.037	-0.027	26.012	0.009	0.009	0.000	0.000	0.000	0.000
398	A	392	HOH	0	-0.008	0.004	47.135	0.000	0.000	0.000	0.000	0.000	0.000
399	A	393	HOH	0	0.060	0.049	15.407	-0.033	-0.033	0.000	0.000	0.000	0.000
400	A	394	HOH	0	-0.031	-0.017	32.115	0.001	0.001	0.000	0.000	0.000	0.000
401	A	395	HOH	0	-0.020	-0.018	32.729	0.006	0.006	0.000	0.000	0.000	0.000
402	A	396	HOH	0	-0.018	-0.025	36.018	0.002	0.002	0.000	0.000	0.000	0.000
403	A	397	HOH	0	0.001	-0.008	24.912	0.002	0.002	0.000	0.000	0.000	0.000
404	A	399	HOH	0	-0.029	-0.012	25.496	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	400	HOH	0	-0.002	-0.005	38.166	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	403	HOH	0	0.006	-0.005	28.780	-0.005	-0.005	0.000	0.000	0.000	0.000
407	A	406	HOH	0	-0.014	-0.010	37.433	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	408	HOH	0	-0.020	-0.013	28.296	0.000	0.000	0.000	0.000	0.000	0.000
409	A	409	HOH	0	-0.073	-0.048	5.852	0.407	0.407	0.000	0.000	0.000	0.000
410	A	410	HOH	0	-0.031	-0.020	25.134	0.002	0.002	0.000	0.000	0.000	0.000
411	A	411	HOH	0	-0.011	0.005	16.776	0.002	0.002	0.000	0.000	0.000	0.000
412	A	412	HOH	0	-0.036	-0.032	45.429	0.002	0.002	0.000	0.000	0.000	0.000
413	A	413	HOH	0	-0.009	-0.010	14.711	0.030	0.030	0.000	0.000	0.000	0.000
414	A	415	HOH	0	-0.049	-0.038	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	416	HOH	0	-0.028	-0.041	27.329	-0.005	-0.005	0.000	0.000	0.000	0.000
416	A	417	HOH	0	-0.003	-0.001	26.026	-0.005	-0.005	0.000	0.000	0.000	0.000
417	A	420	HOH	0	-0.021	-0.023	24.718	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	421	HOH	0	0.009	-0.001	23.907	0.001	0.001	0.000	0.000	0.000	0.000
419	A	422	HOH	0	-0.058	-0.060	34.481	-0.005	-0.005	0.000	0.000	0.000	0.000
420	A	423	HOH	0	-0.003	0.001	27.770	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	424	HOH	0	-0.043	-0.061	22.576	0.008	0.008	0.000	0.000	0.000	0.000
422	A	427	HOH	0	0.010	-0.008	20.769	0.011	0.011	0.000	0.000	0.000	0.000
423	A	428	HOH	0	-0.037	-0.024	29.754	-0.006	-0.006	0.000	0.000	0.000	0.000
424	A	429	HOH	0	-0.029	-0.024	44.090	-0.003	-0.003	0.000	0.000	0.000	0.000
425	A	430	HOH	0	0.005	-0.003	27.496	-0.004	-0.004	0.000	0.000	0.000	0.000
426	A	431	HOH	0	-0.035	-0.032	30.054	0.004	0.004	0.000	0.000	0.000	0.000
427	A	432	HOH	0	-0.077	-0.061	41.762	0.002	0.002	0.000	0.000	0.000	0.000
428	A	433	HOH	0	-0.027	-0.011	17.868	-0.010	-0.010	0.000	0.000	0.000	0.000
429	A	434	HOH	0	-0.013	-0.011	30.586	0.006	0.006	0.000	0.000	0.000	0.000
430	A	435	HOH	0	0.041	0.023	28.428	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	436	HOH	0	0.027	0.022	22.489	0.003	0.003	0.000	0.000	0.000	0.000
432	A	437	HOH	0	-0.036	-0.045	28.714	-0.008	-0.008	0.000	0.000	0.000	0.000
433	A	439	HOH	0	-0.015	-0.023	23.527	-0.010	-0.010	0.000	0.000	0.000	0.000
434	A	440	HOH	0	0.007	-0.003	8.959	-0.061	-0.061	0.000	0.000	0.000	0.000
435	A	444	HOH	0	-0.054	-0.043	33.691	0.001	0.001	0.000	0.000	0.000	0.000
436	A	445	HOH	0	-0.008	-0.006	7.765	0.126	0.126	0.000	0.000	0.000	0.000
437	A	447	HOH	0	0.063	0.047	34.941	0.000	0.000	0.000	0.000	0.000	0.000
438	A	448	HOH	0	0.030	0.017	28.698	-0.006	-0.006	0.000	0.000	0.000	0.000
439	A	449	HOH	0	-0.054	-0.044	29.235	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	450	HOH	0	-0.027	-0.018	18.188	0.002	0.002	0.000	0.000	0.000	0.000
441	A	451	HOH	0	-0.047	-0.036	19.381	0.000	0.000	0.000	0.000	0.000	0.000
442	A	453	HOH	0	-0.018	-0.021	16.895	0.010	0.010	0.000	0.000	0.000	0.000
443	A	454	HOH	0	0.043	0.025	26.569	0.001	0.001	0.000	0.000	0.000	0.000
444	A	456	HOH	0	0.004	-0.002	25.139	0.002	0.002	0.000	0.000	0.000	0.000
445	A	457	HOH	0	0.021	0.014	18.358	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	458	HOH	0	-0.001	-0.003	11.471	0.039	0.039	0.000	0.000	0.000	0.000
447	A	461	HOH	0	0.026	0.015	42.461	0.000	0.000	0.000	0.000	0.000	0.000
448	A	462	HOH	0	-0.037	-0.027	38.740	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	463	HOH	0	-0.033	-0.023	34.662	0.002	0.002	0.000	0.000	0.000	0.000
450	A	465	HOH	0	0.046	0.026	38.572	0.000	0.000	0.000	0.000	0.000	0.000
451	A	467	HOH	0	-0.010	-0.003	23.030	0.010	0.010	0.000	0.000	0.000	0.000
452	A	469	HOH	0	-0.004	-0.012	24.387	0.000	0.000	0.000	0.000	0.000	0.000
453	A	470	HOH	0	0.040	0.036	36.473	0.003	0.003	0.000	0.000	0.000	0.000
454	A	471	HOH	0	-0.014	-0.022	28.549	0.001	0.001	0.000	0.000	0.000	0.000
455	A	473	HOH	0	-0.065	-0.056	19.586	-0.007	-0.007	0.000	0.000	0.000	0.000
456	A	474	HOH	0	-0.032	-0.031	27.719	-0.005	-0.005	0.000	0.000	0.000	0.000
457	A	475	HOH	0	-0.008	-0.003	34.553	0.002	0.002	0.000	0.000	0.000	0.000
458	A	476	HOH	0	-0.001	-0.009	12.191	-0.010	-0.010	0.000	0.000	0.000	0.000
459	A	478	HOH	0	-0.029	-0.019	9.441	0.088	0.088	0.000	0.000	0.000	0.000
460	A	479	HOH	0	-0.065	-0.040	44.398	0.002	0.002	0.000	0.000	0.000	0.000
461	A	480	HOH	0	-0.024	-0.023	43.270	0.000	0.000	0.000	0.000	0.000	0.000
462	A	481	HOH	0	0.021	0.010	18.396	0.007	0.007	0.000	0.000	0.000	0.000
463	A	482	HOH	0	0.019	0.011	50.225	0.001	0.001	0.000	0.000	0.000	0.000
464	A	483	HOH	0	0.002	-0.003	25.796	-0.006	-0.006	0.000	0.000	0.000	0.000
465	A	484	HOH	0	-0.030	-0.021	20.760	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	485	HOH	0	0.007	-0.009	39.967	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	486	HOH	0	-0.058	-0.045	19.318	0.014	0.014	0.000	0.000	0.000	0.000
468	A	487	HOH	0	-0.040	-0.027	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
469	A	488	HOH	0	0.032	0.029	30.468	-0.008	-0.008	0.000	0.000	0.000	0.000
470	A	489	HOH	0	-0.032	-0.023	41.798	0.002	0.002	0.000	0.000	0.000	0.000
471	A	490	HOH	0	-0.071	-0.058	14.740	0.016	0.016	0.000	0.000	0.000	0.000
472	A	491	HOH	0	-0.034	-0.022	44.357	0.002	0.002	0.000	0.000	0.000	0.000
473	A	492	HOH	0	-0.003	0.007	37.124	0.003	0.003	0.000	0.000	0.000	0.000
474	A	493	HOH	0	-0.003	-0.008	31.615	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	494	HOH	0	0.001	0.007	29.763	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	496	HOH	0	0.028	0.021	36.332	0.000	0.000	0.000	0.000	0.000	0.000
477	A	499	HOH	0	0.018	0.017	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	501	HOH	0	-0.001	-0.004	16.307	-0.036	-0.036	0.000	0.000	0.000	0.000
479	A	512	HOH	0	-0.002	0.003	44.172	0.000	0.000	0.000	0.000	0.000	0.000
480	A	516	HOH	0	0.006	-0.002	23.998	-0.004	-0.004	0.000	0.000	0.000	0.000
481	A	517	HOH	0	0.011	0.004	32.257	0.002	0.002	0.000	0.000	0.000	0.000
482	A	521	HOH	0	-0.039	-0.030	37.035	-0.002	-0.002	0.000	0.000	0.000	0.000
483	A	524	HOH	0	0.022	0.014	32.915	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	527	HOH	0	0.034	0.020	44.153	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	531	HOH	0	-0.112	-0.113	23.529	0.009	0.009	0.000	0.000	0.000	0.000
486	A	533	HOH	0	0.001	-0.005	34.875	-0.001	-0.001	0.000	0.000	0.000	0.000
487	A	535	HOH	0	-0.037	-0.028	26.251	0.000	0.000	0.000	0.000	0.000	0.000
488	A	541	HOH	0	-0.066	-0.045	24.124	0.005	0.005	0.000	0.000	0.000	0.000
489	A	542	HOH	0	-0.034	-0.029	22.114	0.003	0.003	0.000	0.000	0.000	0.000
490	A	543	HOH	0	0.023	0.008	20.715	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	545	HOH	0	-0.037	-0.022	8.367	-0.109	-0.109	0.000	0.000	0.000	0.000
492	A	548	HOH	0	-0.027	-0.022	8.438	-0.163	-0.163	0.000	0.000	0.000	0.000
493	A	552	HOH	0	-0.028	-0.036	37.140	-0.001	-0.001	0.000	0.000	0.000	0.000
494	A	553	HOH	0	-0.012	-0.015	27.166	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	554	HOH	0	-0.060	-0.039	38.233	-0.002	-0.002	0.000	0.000	0.000	0.000
496	A	559	HOH	0	0.011	0.016	6.663	-0.088	-0.088	0.000	0.000	0.000	0.000
497	A	563	HOH	0	-0.005	-0.003	37.364	0.001	0.001	0.000	0.000	0.000	0.000
498	A	564	HOH	0	0.044	0.012	24.443	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	567	HOH	0	0.030	0.021	36.979	-0.002	-0.002	0.000	0.000	0.000	0.000
500	A	568	HOH	0	-0.052	-0.039	35.871	0.000	0.000	0.000	0.000	0.000	0.000
501	A	570	HOH	0	-0.045	-0.059	40.636	0.001	0.001	0.000	0.000	0.000	0.000
502	A	572	HOH	0	-0.047	-0.030	47.067	0.000	0.000	0.000	0.000	0.000	0.000
503	A	574	HOH	0	0.031	0.021	32.220	0.001	0.001	0.000	0.000	0.000	0.000
504	A	575	HOH	0	-0.011	-0.017	29.511	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	576	HOH	0	-0.016	-0.010	27.742	0.002	0.002	0.000	0.000	0.000	0.000
506	A	579	HOH	0	-0.062	-0.052	35.811	0.003	0.003	0.000	0.000	0.000	0.000
507	A	580	HOH	0	-0.055	-0.054	39.741	0.002	0.002	0.000	0.000	0.000	0.000
508	A	581	HOH	0	-0.031	-0.040	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
509	A	582	HOH	0	-0.036	-0.029	23.418	-0.003	-0.003	0.000	0.000	0.000	0.000
510	A	583	HOH	0	-0.031	-0.023	30.171	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	584	HOH	0	-0.055	-0.039	48.163	0.002	0.002	0.000	0.000	0.000	0.000
512	A	585	HOH	0	-0.001	-0.025	17.446	-0.012	-0.012	0.000	0.000	0.000	0.000
513	A	586	HOH	0	-0.053	-0.035	39.690	0.000	0.000	0.000	0.000	0.000	0.000
514	A	589	HOH	0	-0.037	-0.031	41.541	-0.001	-0.001	0.000	0.000	0.000	0.000
515	A	590	HOH	0	0.017	0.016	16.837	0.021	0.021	0.000	0.000	0.000	0.000
516	A	591	HOH	0	-0.014	0.000	23.199	-0.009	-0.009	0.000	0.000	0.000	0.000
517	A	592	HOH	0	0.013	0.022	32.116	-0.004	-0.004	0.000	0.000	0.000	0.000
518	A	593	HOH	0	0.008	0.016	35.831	0.003	0.003	0.000	0.000	0.000	0.000
519	A	595	HOH	0	0.041	0.040	27.695	-0.009	-0.009	0.000	0.000	0.000	0.000
520	A	597	HOH	0	0.038	0.028	28.979	-0.002	-0.002	0.000	0.000	0.000	0.000
521	A	598	HOH	0	-0.015	-0.016	15.390	0.008	0.008	0.000	0.000	0.000	0.000
522	A	599	HOH	0	-0.085	-0.067	26.275	0.002	0.002	0.000	0.000	0.000	0.000
523	A	600	HOH	0	-0.027	-0.023	34.155	-0.002	-0.002	0.000	0.000	0.000	0.000
524	A	603	HOH	0	-0.044	-0.029	30.397	0.001	0.001	0.000	0.000	0.000	0.000
525	A	604	HOH	0	-0.065	-0.052	47.821	0.000	0.000	0.000	0.000	0.000	0.000
526	A	605	HOH	0	-0.031	-0.020	49.489	0.001	0.001	0.000	0.000	0.000	0.000
527	A	607	HOH	0	-0.024	-0.017	18.242	0.000	0.000	0.000	0.000	0.000	0.000
528	A	608	HOH	0	-0.016	-0.005	26.008	-0.002	-0.002	0.000	0.000	0.000	0.000
529	A	609	HOH	0	-0.059	-0.078	24.063	-0.009	-0.009	0.000	0.000	0.000	0.000
530	A	610	HOH	0	0.002	-0.017	46.527	0.001	0.001	0.000	0.000	0.000	0.000
531	A	611	HOH	0	-0.005	0.009	4.494	-0.539	-0.511	-0.001	-0.002	-0.026	0.000
532	A	612	HOH	0	-0.030	-0.029	37.413	-0.003	-0.003	0.000	0.000	0.000	0.000
533	A	613	HOH	0	-0.029	-0.016	45.804	0.000	0.000	0.000	0.000	0.000	0.000
534	A	614	HOH	0	-0.050	-0.082	12.631	-0.017	-0.017	0.000	0.000	0.000	0.000
535	A	616	HOH	0	0.037	0.020	23.408	-0.009	-0.009	0.000	0.000	0.000	0.000
536	A	618	HOH	0	0.005	0.002	25.100	-0.008	-0.008	0.000	0.000	0.000	0.000
537	A	620	HOH	0	0.006	0.004	39.327	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	621	HOH	0	-0.026	-0.017	39.218	0.003	0.003	0.000	0.000	0.000	0.000
539	A	622	HOH	0	-0.021	-0.010	35.953	0.000	0.000	0.000	0.000	0.000	0.000
540	A	623	HOH	0	-0.028	-0.021	45.014	0.000	0.000	0.000	0.000	0.000	0.000
541	A	624	HOH	0	0.005	0.015	48.278	0.000	0.000	0.000	0.000	0.000	0.000
542	A	625	HOH	0	-0.016	-0.024	28.261	0.002	0.002	0.000	0.000	0.000	0.000
543	A	627	HOH	0	-0.028	-0.021	48.986	0.001	0.001	0.000	0.000	0.000	0.000
544	A	628	HOH	0	-0.013	0.008	14.687	0.035	0.035	0.000	0.000	0.000	0.000
545	A	629	HOH	0	-0.036	-0.030	43.589	0.002	0.002	0.000	0.000	0.000	0.000
546	A	630	HOH	0	-0.046	-0.036	24.538	-0.005	-0.005	0.000	0.000	0.000	0.000
547	A	631	HOH	0	0.006	-0.003	24.061	0.002	0.002	0.000	0.000	0.000	0.000
548	A	634	HOH	0	0.020	0.027	23.212	-0.006	-0.006	0.000	0.000	0.000	0.000
549	A	635	HOH	0	-0.025	-0.015	40.344	-0.002	-0.002	0.000	0.000	0.000	0.000
550	A	637	HOH	0	-0.024	-0.016	28.503	0.001	0.001	0.000	0.000	0.000	0.000
551	A	638	HOH	0	-0.006	0.000	40.777	0.000	0.000	0.000	0.000	0.000	0.000
552	A	639	HOH	0	0.041	0.026	31.280	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	640	HOH	0	-0.044	-0.025	33.320	-0.003	-0.003	0.000	0.000	0.000	0.000
554	A	641	HOH	0	0.009	0.002	25.826	-0.004	-0.004	0.000	0.000	0.000	0.000
555	A	642	HOH	0	-0.003	-0.005	18.029	-0.005	-0.005	0.000	0.000	0.000	0.000
556	A	644	HOH	0	0.039	0.025	43.807	0.001	0.001	0.000	0.000	0.000	0.000
557	A	645	HOH	0	0.050	0.027	32.097	-0.003	-0.003	0.000	0.000	0.000	0.000
558	A	646	HOH	0	0.029	0.017	36.714	0.002	0.002	0.000	0.000	0.000	0.000
559	A	648	HOH	0	-0.042	-0.041	24.714	0.003	0.003	0.000	0.000	0.000	0.000
560	A	649	HOH	0	-0.079	-0.068	20.348	0.001	0.001	0.000	0.000	0.000	0.000
561	A	651	HOH	0	-0.033	-0.022	17.325	-0.008	-0.008	0.000	0.000	0.000	0.000
562	A	652	HOH	0	-0.028	-0.025	15.019	-0.057	-0.057	0.000	0.000	0.000	0.000
563	A	654	HOH	0	-0.008	-0.015	39.314	-0.003	-0.003	0.000	0.000	0.000	0.000
564	A	656	HOH	0	-0.023	-0.019	24.650	0.008	0.008	0.000	0.000	0.000	0.000
565	A	657	HOH	0	-0.041	-0.023	27.550	-0.004	-0.004	0.000	0.000	0.000	0.000
566	A	658	HOH	0	0.023	0.015	40.133	0.001	0.001	0.000	0.000	0.000	0.000
567	A	659	HOH	0	-0.006	-0.007	39.365	0.002	0.002	0.000	0.000	0.000	0.000
568	A	660	HOH	0	0.029	0.018	44.684	-0.002	-0.002	0.000	0.000	0.000	0.000
569	A	661	HOH	0	0.002	-0.007	34.125	0.002	0.002	0.000	0.000	0.000	0.000
570	A	663	HOH	0	-0.048	-0.063	35.169	-0.002	-0.002	0.000	0.000	0.000	0.000
571	A	664	HOH	0	-0.019	-0.016	8.447	0.124	0.124	0.000	0.000	0.000	0.000
572	A	666	HOH	0	0.018	0.014	19.127	0.018	0.018	0.000	0.000	0.000	0.000
573	A	667	HOH	0	0.044	0.023	33.561	-0.002	-0.002	0.000	0.000	0.000	0.000
574	A	668	HOH	0	-0.038	-0.032	32.023	-0.004	-0.004	0.000	0.000	0.000	0.000
575	A	670	HOH	0	-0.002	0.003	41.066	-0.001	-0.001	0.000	0.000	0.000	0.000
576	A	671	HOH	0	-0.010	-0.016	26.866	-0.006	-0.006	0.000	0.000	0.000	0.000
577	A	672	HOH	0	0.010	-0.001	23.506	-0.010	-0.010	0.000	0.000	0.000	0.000
578	A	673	HOH	0	-0.014	-0.008	24.778	0.008	0.008	0.000	0.000	0.000	0.000
579	A	674	HOH	0	0.027	0.012	37.094	0.001	0.001	0.000	0.000	0.000	0.000
580	A	675	HOH	0	-0.006	-0.008	18.572	-0.001	-0.001	0.000	0.000	0.000	0.000
581	A	676	HOH	0	-0.032	-0.020	22.999	0.011	0.011	0.000	0.000	0.000	0.000
582	A	677	HOH	0	0.012	0.009	41.108	-0.001	-0.001	0.000	0.000	0.000	0.000
583	A	680	HOH	0	-0.041	-0.038	41.434	-0.001	-0.001	0.000	0.000	0.000	0.000
584	A	683	HOH	0	0.002	0.016	39.937	0.002	0.002	0.000	0.000	0.000	0.000
585	A	684	HOH	0	-0.011	-0.013	41.947	0.001	0.001	0.000	0.000	0.000	0.000
586	A	685	HOH	0	-0.001	-0.005	20.048	-0.022	-0.022	0.000	0.000	0.000	0.000
587	A	688	HOH	0	-0.008	-0.024	25.593	0.006	0.006	0.000	0.000	0.000	0.000
588	A	689	HOH	0	-0.058	-0.035	13.632	0.054	0.054	0.000	0.000	0.000	0.000
589	A	690	HOH	0	-0.054	-0.045	26.251	0.003	0.003	0.000	0.000	0.000	0.000
590	A	691	HOH	0	-0.029	-0.017	21.595	0.010	0.010	0.000	0.000	0.000	0.000
591	A	694	HOH	0	0.040	0.022	36.274	-0.001	-0.001	0.000	0.000	0.000	0.000
592	A	695	HOH	0	-0.036	-0.027	6.251	0.045	0.045	0.000	0.000	0.000	0.000
593	A	697	HOH	0	0.045	0.020	36.119	-0.004	-0.004	0.000	0.000	0.000	0.000
594	A	698	HOH	0	-0.044	-0.076	48.318	0.000	0.000	0.000	0.000	0.000	0.000
595	A	707	HOH	0	-0.001	-0.002	37.686	-0.002	-0.002	0.000	0.000	0.000	0.000
596	A	712	HOH	0	-0.028	-0.021	37.512	0.002	0.002	0.000	0.000	0.000	0.000
597	A	714	HOH	0	-0.020	-0.015	19.917	0.014	0.014	0.000	0.000	0.000	0.000
598	A	715	HOH	0	0.054	0.045	33.795	-0.001	-0.001	0.000	0.000	0.000	0.000
599	A	716	HOH	0	0.015	0.005	27.108	-0.001	-0.001	0.000	0.000	0.000	0.000
600	A	717	HOH	0	-0.048	-0.035	9.912	-0.103	-0.103	0.000	0.000	0.000	0.000
601	A	718	HOH	0	-0.062	-0.054	38.146	0.000	0.000	0.000	0.000	0.000	0.000
602	A	719	HOH	0	-0.060	-0.043	38.394	0.003	0.003	0.000	0.000	0.000	0.000
603	A	720	HOH	0	-0.006	-0.004	43.154	0.001	0.001	0.000	0.000	0.000	0.000
604	A	724	HOH	0	-0.017	-0.023	34.175	0.001	0.001	0.000	0.000	0.000	0.000
605	A	725	HOH	0	-0.066	-0.053	37.250	0.002	0.002	0.000	0.000	0.000	0.000
606	A	726	HOH	0	0.020	0.005	43.411	-0.001	-0.001	0.000	0.000	0.000	0.000
607	A	727	HOH	0	-0.046	-0.035	23.290	0.006	0.006	0.000	0.000	0.000	0.000
608	A	728	HOH	0	-0.055	-0.039	37.672	0.000	0.000	0.000	0.000	0.000	0.000
609	A	730	HOH	0	-0.015	-0.027	38.300	0.003	0.003	0.000	0.000	0.000	0.000
610	A	734	HOH	0	-0.032	-0.024	24.265	-0.004	-0.004	0.000	0.000	0.000	0.000
611	A	735	HOH	0	-0.033	-0.021	45.009	-0.001	-0.001	0.000	0.000	0.000	0.000
612	A	736	HOH	0	0.023	0.028	41.117	0.003	0.003	0.000	0.000	0.000	0.000
613	A	743	HOH	0	-0.010	-0.002	43.217	-0.003	-0.003	0.000	0.000	0.000	0.000
614	A	744	HOH	0	-0.029	-0.030	43.402	0.002	0.002	0.000	0.000	0.000	0.000
615	A	745	HOH	0	0.011	0.014	47.889	-0.001	-0.001	0.000	0.000	0.000	0.000
616	A	747	HOH	0	-0.034	-0.029	10.792	0.036	0.036	0.000	0.000	0.000	0.000
617	A	749	HOH	0	-0.038	-0.040	8.410	-0.178	-0.178	0.000	0.000	0.000	0.000
618	A	752	HOH	0	-0.058	-0.043	42.600	-0.002	-0.002	0.000	0.000	0.000	0.000
619	A	753	HOH	0	-0.007	-0.001	36.249	0.003	0.003	0.000	0.000	0.000	0.000
620	A	755	HOH	0	-0.039	-0.030	28.879	-0.004	-0.004	0.000	0.000	0.000	0.000
621	A	758	HOH	0	0.016	0.013	27.499	-0.005	-0.005	0.000	0.000	0.000	0.000
622	A	760	HOH	0	-0.026	-0.012	19.508	0.015	0.015	0.000	0.000	0.000	0.000
623	A	761	HOH	0	0.007	0.002	45.057	-0.002	-0.002	0.000	0.000	0.000	0.000
624	A	762	HOH	0	0.007	0.011	31.284	0.002	0.002	0.000	0.000	0.000	0.000
625	A	763	HOH	0	0.022	0.013	22.627	-0.001	-0.001	0.000	0.000	0.000	0.000
626	A	764	HOH	0	-0.025	-0.029	23.771	0.000	0.000	0.000	0.000	0.000	0.000
627	A	765	HOH	0	-0.031	-0.020	44.254	0.000	0.000	0.000	0.000	0.000	0.000
628	A	766	HOH	0	-0.027	-0.014	30.826	0.005	0.005	0.000	0.000	0.000	0.000
629	A	767	HOH	0	-0.035	-0.034	34.851	0.002	0.002	0.000	0.000	0.000	0.000
630	A	768	HOH	0	0.029	0.023	17.452	0.019	0.019	0.000	0.000	0.000	0.000
631	A	769	HOH	0	-0.024	-0.010	37.189	0.000	0.000	0.000	0.000	0.000	0.000
632	A	770	HOH	0	0.016	0.027	30.366	-0.006	-0.006	0.000	0.000	0.000	0.000
633	A	771	HOH	0	-0.039	-0.027	33.652	-0.002	-0.002	0.000	0.000	0.000	0.000
634	A	772	HOH	0	-0.055	-0.040	41.911	0.001	0.001	0.000	0.000	0.000	0.000
635	A	773	HOH	0	-0.039	-0.028	16.242	-0.002	-0.002	0.000	0.000	0.000	0.000
636	A	777	HOH	0	-0.042	-0.027	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
637	A	778	HOH	0	-0.024	-0.012	34.582	0.000	0.000	0.000	0.000	0.000	0.000
638	A	779	HOH	0	-0.015	-0.022	7.817	0.133	0.133	0.000	0.000	0.000	0.000
639	A	780	HOH	0	-0.024	-0.022	24.547	0.003	0.003	0.000	0.000	0.000	0.000
640	A	781	HOH	0	-0.013	-0.038	34.951	0.004	0.004	0.000	0.000	0.000	0.000
641	A	782	HOH	0	-0.024	-0.014	29.274	0.003	0.003	0.000	0.000	0.000	0.000
642	A	783	HOH	0	-0.049	-0.024	12.052	0.058	0.058	0.000	0.000	0.000	0.000
643	A	784	HOH	0	-0.035	-0.022	20.356	0.021	0.021	0.000	0.000	0.000	0.000
644	A	786	HOH	0	0.019	0.026	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
645	A	788	HOH	0	-0.063	-0.047	27.794	0.002	0.002	0.000	0.000	0.000	0.000
646	A	789	HOH	0	0.051	0.035	35.608	0.001	0.001	0.000	0.000	0.000	0.000
647	A	790	HOH	0	-0.047	-0.036	38.426	-0.002	-0.002	0.000	0.000	0.000	0.000
648	A	791	HOH	0	-0.055	-0.036	42.888	0.001	0.001	0.000	0.000	0.000	0.000
649	A	793	HOH	0	-0.033	-0.016	37.231	0.000	0.000	0.000	0.000	0.000	0.000
650	A	796	HOH	0	0.017	0.001	33.059	-0.003	-0.003	0.000	0.000	0.000	0.000
651	A	797	HOH	0	-0.032	-0.021	26.828	0.001	0.001	0.000	0.000	0.000	0.000
652	A	798	HOH	0	-0.040	-0.046	32.578	0.005	0.005	0.000	0.000	0.000	0.000
653	A	800	HOH	0	-0.033	-0.026	16.559	0.020	0.020	0.000	0.000	0.000	0.000
654	A	801	HOH	0	-0.038	-0.022	35.788	-0.001	-0.001	0.000	0.000	0.000	0.000
655	A	802	HOH	0	0.005	0.046	24.316	-0.009	-0.009	0.000	0.000	0.000	0.000
656	A	803	HOH	0	-0.065	-0.075	13.034	0.014	0.014	0.000	0.000	0.000	0.000
657	A	804	HOH	0	-0.109	-0.092	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
658	A	807	HOH	0	-0.036	-0.036	32.363	0.000	0.000	0.000	0.000	0.000	0.000
659	A	808	HOH	0	-0.049	-0.024	17.064	-0.013	-0.013	0.000	0.000	0.000	0.000
660	A	809	HOH	0	-0.035	-0.028	22.011	0.013	0.013	0.000	0.000	0.000	0.000
661	A	810	HOH	0	-0.035	-0.024	30.687	-0.001	-0.001	0.000	0.000	0.000	0.000
662	A	812	HOH	0	-0.005	0.004	34.892	-0.003	-0.003	0.000	0.000	0.000	0.000
663	A	813	HOH	0	-0.067	-0.055	12.871	-0.021	-0.021	0.000	0.000	0.000	0.000
664	A	817	HOH	0	-0.024	-0.020	24.954	0.005	0.005	0.000	0.000	0.000	0.000
665	A	818	HOH	0	-0.017	-0.006	15.849	0.027	0.027	0.000	0.000	0.000	0.000
666	A	819	HOH	0	-0.049	-0.046	16.739	-0.005	-0.005	0.000	0.000	0.000	0.000
667	A	820	HOH	0	-0.032	-0.023	25.366	0.004	0.004	0.000	0.000	0.000	0.000
668	A	822	HOH	0	0.000	-0.001	26.373	-0.007	-0.007	0.000	0.000	0.000	0.000
669	A	824	HOH	0	-0.020	-0.013	40.021	0.000	0.000	0.000	0.000	0.000	0.000
670	A	828	HOH	0	-0.019	-0.016	16.903	0.001	0.001	0.000	0.000	0.000	0.000
671	A	830	HOH	0	-0.036	-0.025	20.664	0.004	0.004	0.000	0.000	0.000	0.000
672	A	833	HOH	0	-0.006	-0.017	44.499	-0.002	-0.002	0.000	0.000	0.000	0.000
673	A	840	HOH	0	-0.051	-0.058	17.721	0.011	0.011	0.000	0.000	0.000	0.000
674	A	845	HOH	0	-0.047	-0.025	16.687	0.015	0.015	0.000	0.000	0.000	0.000
675	A	848	HOH	0	0.022	0.025	26.304	-0.007	-0.007	0.000	0.000	0.000	0.000
676	A	852	HOH	0	0.002	0.000	27.751	-0.002	-0.002	0.000	0.000	0.000	0.000
677	A	853	HOH	0	-0.010	-0.007	13.309	0.020	0.020	0.000	0.000	0.000	0.000
678	A	854	HOH	0	0.034	0.021	16.911	-0.009	-0.009	0.000	0.000	0.000	0.000
679	A	855	HOH	0	-0.038	-0.026	33.483	0.005	0.005	0.000	0.000	0.000	0.000
680	A	856	HOH	0	-0.040	-0.038	24.375	0.002	0.002	0.000	0.000	0.000	0.000
681	A	859	HOH	0	-0.026	-0.018	39.769	-0.001	-0.001	0.000	0.000	0.000	0.000
682	A	862	HOH	0	-0.034	-0.025	41.046	-0.002	-0.002	0.000	0.000	0.000	0.000
683	A	863	HOH	0	-0.018	-0.019	2.186	-9.014	-7.417	1.867	-1.892	-1.572	-0.027
684	A	864	HOH	0	-0.004	-0.010	22.853	-0.006	-0.006	0.000	0.000	0.000	0.000
685	A	866	HOH	0	-0.030	-0.020	36.866	-0.003	-0.003	0.000	0.000	0.000	0.000
686	A	867	HOH	0	-0.045	-0.038	11.378	-0.009	-0.009	0.000	0.000	0.000	0.000
687	A	869	HOH	0	0.005	0.000	31.852	0.002	0.002	0.000	0.000	0.000	0.000
688	A	870	HOH	0	-0.041	-0.036	22.643	0.015	0.015	0.000	0.000	0.000	0.000
689	A	873	HOH	0	-0.021	-0.020	41.381	-0.002	-0.002	0.000	0.000	0.000	0.000
690	A	887	HOH	0	0.027	0.015	47.295	0.002	0.002	0.000	0.000	0.000	0.000
691	A	888	HOH	0	-0.017	-0.021	49.470	-0.001	-0.001	0.000	0.000	0.000	0.000
692	A	890	HOH	0	-0.042	-0.034	17.813	-0.015	-0.015	0.000	0.000	0.000	0.000
693	A	891	HOH	0	0.000	-0.003	44.240	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-10:SER)