FMO DATABASE

FMODB ID: YYQL2

Calculation Name: 5SAI-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-{2-[(propan-2-yl)sulfanyl]phenyl}urea

ligand 3-letter code: ZQM

PDB ID: 5SAI

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	480
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5990006.175138
FMO2-HF: Nuclear repulsion	5843436.767156
FMO2-HF: Total energy	-146569.407982
FMO2-MP2: Total energy	-146994.880298

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.541	-1.166	-0.016	-0.596	-0.764	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.034 / q_NPA : -0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	SER	0	0.052	0.020	3.807	-1.248	0.100	-0.015	-0.593	-0.740	0.002
4	A	2	LEU	0	0.046	0.031	6.502	0.171	0.171	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.744	-0.853	8.746	-0.592	-0.592	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.039	-0.021	6.159	0.146	0.146	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.034	-0.011	8.169	0.217	0.217	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.028	0.008	10.495	0.086	0.086	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.022	0.029	10.341	0.069	0.069	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.042	-0.027	8.767	0.231	0.231	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.005	-0.003	12.598	0.074	0.074	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.003	0.002	15.677	0.038	0.038	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.046	-0.022	14.410	0.063	0.063	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.846	0.916	14.263	0.303	0.303	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.050	0.053	16.813	0.037	0.037	0.000	0.000	0.000	0.000
16	A	14	HIS	1	0.810	0.915	15.467	0.126	0.126	0.000	0.000	0.000	0.000
17	A	15	PHE	0	0.028	-0.002	6.375	0.029	0.029	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.823	-0.890	11.361	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.003	0.003	7.584	0.027	0.027	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.056	-0.012	7.839	-0.195	-0.195	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.021	0.013	5.317	-0.088	-0.088	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.031	0.018	6.877	0.301	0.301	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.876	-0.899	6.211	-2.007	-2.007	0.000	0.000	0.000	0.000
24	A	22	VAL	0	0.005	0.015	10.176	0.108	0.108	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.004	-0.005	13.146	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.016	-0.006	13.863	0.035	0.035	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.048	-0.030	16.266	0.010	0.010	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.005	-0.004	15.798	0.007	0.007	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.029	-0.010	19.905	0.009	0.009	0.000	0.000	0.000	0.000
30	A	28	ASN	0	0.038	0.023	23.666	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	ASN	0	0.067	0.025	22.874	0.005	0.005	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.005	0.023	22.659	0.011	0.011	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.027	0.002	16.631	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.014	0.003	19.833	0.005	0.005	0.000	0.000	0.000	0.000
35	A	33	THR	0	-0.018	-0.016	17.319	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.874	0.920	19.503	0.190	0.190	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.009	0.006	20.915	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.886	-0.940	23.638	-0.134	-0.134	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.056	-0.023	25.295	0.012	0.012	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.017	-0.013	26.496	0.005	0.005	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.829	-0.875	22.846	-0.168	-0.168	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.006	-0.001	23.188	0.015	0.015	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.847	-0.945	22.420	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.052	-0.010	17.208	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.010	0.000	19.354	0.011	0.011	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.750	-0.847	21.337	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.067	-0.020	21.415	0.019	0.019	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.828	0.899	23.176	0.003	0.003	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.002	-0.002	21.900	0.016	0.016	0.000	0.000	0.000	0.000
50	A	48	THR	0	0.027	0.008	24.543	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.028	-0.001	18.606	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.072	0.042	17.541	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.044	0.023	18.336	0.012	0.012	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.015	-0.003	12.435	0.001	0.001	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.007	0.006	13.983	0.005	0.005	0.000	0.000	0.000	0.000
56	A	54	ALA	0	-0.003	-0.002	15.045	0.027	0.027	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.045	0.031	13.816	0.002	0.002	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.717	-0.808	9.367	0.553	0.553	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.023	-0.017	13.263	0.031	0.031	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.054	0.036	15.457	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.004	0.005	13.315	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.744	0.852	7.610	-0.858	-0.858	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.868	0.963	13.909	0.060	0.060	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.009	0.003	17.353	-0.039	-0.039	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.041	0.029	18.361	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.865	0.941	20.486	-0.130	-0.130	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.023	0.014	23.163	0.005	0.005	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.013	0.008	22.979	0.011	0.011	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.008	0.002	26.328	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.699	-0.759	28.186	0.047	0.047	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.044	0.007	27.114	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.792	0.914	29.663	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.037	-0.008	32.048	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.024	-0.011	26.106	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASN	0	0.071	0.042	29.978	0.015	0.015	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.038	-0.010	31.970	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.032	0.000	32.054	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.013	0.026	32.226	0.005	0.005	0.000	0.000	0.000	0.000
79	A	77	VAL	0	0.004	0.005	25.931	0.010	0.010	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.741	-0.794	26.176	0.148	0.148	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.028	0.009	19.420	0.008	0.008	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.034	0.030	19.949	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.018	0.016	18.796	0.047	0.047	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.037	-0.005	13.281	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.016	-0.010	15.000	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.058	0.041	15.406	0.030	0.030	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.013	0.001	18.074	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	86	TRP	0	0.001	-0.010	19.658	0.013	0.013	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.782	-0.877	22.564	0.061	0.061	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.011	-0.008	22.701	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.837	0.939	27.377	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.834	0.900	26.068	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.848	-0.860	25.893	0.014	0.014	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.039	0.005	23.381	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.011	0.009	19.827	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	ALA	0	0.013	0.020	22.198	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	95	HIS	0	-0.027	0.001	21.944	0.014	0.014	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.024	0.010	21.866	0.011	0.011	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.035	0.035	19.286	0.019	0.019	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.004	-0.009	14.471	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.015	-0.007	15.841	0.018	0.018	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.019	-0.003	11.714	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.073	-0.012	11.138	0.086	0.086	0.000	0.000	0.000	0.000
104	A	102	CYS	0	0.011	0.009	9.923	0.138	0.138	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.047	-0.035	8.320	-0.125	-0.125	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.004	-0.009	10.338	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.070	0.019	13.316	-0.061	-0.061	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.823	-0.852	11.813	0.901	0.901	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.033	0.019	14.900	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.041	-0.013	16.244	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.798	0.867	9.410	-1.127	-1.127	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.970	0.974	13.551	-0.496	-0.496	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.059	0.028	16.500	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	112	THR	0	-0.004	-0.010	19.791	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.858	-0.914	16.179	0.558	0.558	0.000	0.000	0.000	0.000
116	A	114	THR	0	0.058	0.016	20.933	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.003	0.008	20.178	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.015	0.010	20.647	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.011	0.023	23.509	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.016	-0.023	26.755	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.014	0.028	23.532	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.005	0.001	26.905	0.002	0.002	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.041	-0.014	22.008	0.006	0.006	0.000	0.000	0.000	0.000
124	A	122	PHE	0	0.023	0.010	22.417	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	123	PHE	0	0.000	-0.016	22.130	0.026	0.026	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.696	-0.838	21.829	0.101	0.101	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.024	0.001	23.044	0.008	0.008	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.724	0.831	23.685	-0.093	-0.093	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.038	-0.001	17.956	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.837	-0.897	19.767	0.116	0.116	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.009	0.005	19.878	0.032	0.032	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.010	0.004	18.324	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.021	0.015	22.827	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.881	-0.931	25.048	0.130	0.130	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.007	0.014	19.675	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.027	0.035	24.260	0.002	0.002	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.823	0.891	26.987	-0.110	-0.110	0.000	0.000	0.000	0.000
138	A	136	ASN	0	-0.063	-0.050	26.128	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.008	0.039	25.777	0.002	0.002	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.810	0.899	27.343	-0.142	-0.142	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.007	0.000	28.540	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.050	0.023	27.541	0.019	0.019	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.001	0.011	27.625	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.047	-0.017	26.583	0.012	0.012	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.009	0.021	25.963	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.030	-0.042	27.631	0.008	0.008	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.700	-0.806	28.526	0.050	0.050	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.036	0.025	31.298	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	147	SER	0	0.025	0.041	33.524	0.007	0.007	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.038	0.037	31.298	0.003	0.003	0.000	0.000	0.000	0.000
151	A	149	LYS	1	1.000	0.991	32.373	-0.085	-0.085	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.007	0.001	36.045	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.013	0.011	32.482	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	GLN	0	0.033	0.018	36.926	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	153	PRO	0	-0.002	0.020	36.777	0.005	0.005	0.000	0.000	0.000	0.000
156	A	154	SER	0	-0.002	0.019	36.722	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.025	-0.020	36.640	0.004	0.004	0.000	0.000	0.000	0.000
158	A	156	GLY	0	0.051	0.026	35.479	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.005	0.033	34.720	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.957	0.957	35.856	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	159	GLN	0	0.021	0.037	34.963	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.006	0.011	29.625	0.006	0.006	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.007	-0.002	27.404	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.006	-0.011	25.187	0.008	0.008	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.058	-0.041	22.708	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.035	0.025	25.308	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	165	VAL	0	0.009	0.011	28.074	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.032	-0.016	30.769	0.004	0.004	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.011	0.001	30.844	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.014	-0.013	33.914	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.011	-0.016	33.343	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.923	-0.955	34.172	0.005	0.005	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.014	-0.017	32.110	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.039	-0.018	27.894	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.892	0.956	30.294	-0.044	-0.044	0.000	0.000	0.000	0.000
176	A	174	THR	0	0.021	-0.004	30.130	0.003	0.003	0.000	0.000	0.000	0.000
177	A	175	GLN	0	-0.028	0.023	32.088	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.058	-0.023	28.466	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.026	0.005	32.745	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	178	TYR	0	0.025	-0.007	31.196	0.010	0.010	0.000	0.000	0.000	0.000
181	A	179	TYR	0	-0.014	-0.004	31.494	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.884	0.929	31.800	-0.098	-0.098	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.792	0.932	30.482	-0.141	-0.141	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.045	0.031	32.450	0.007	0.007	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.829	-0.907	33.621	0.111	0.111	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.021	-0.017	33.024	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.043	-0.014	34.024	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.020	-0.011	34.484	0.003	0.003	0.000	0.000	0.000	0.000
189	A	187	GLN	0	0.013	0.002	36.351	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.006	0.019	37.941	0.002	0.002	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.031	-0.019	35.080	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	PRO	0	0.008	0.011	39.691	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.852	-0.896	42.104	0.047	0.047	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.051	-0.041	40.106	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.024	-0.006	43.616	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	194	PHE	0	0.000	-0.002	37.820	0.004	0.004	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.019	-0.018	39.461	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.055	-0.027	39.867	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.040	-0.042	36.123	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.706	0.843	38.152	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	199	ASN	0	0.010	0.004	36.986	0.005	0.005	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.030	0.012	41.065	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	201	GLN	0	-0.002	-0.005	42.050	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.908	-0.946	38.876	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	PHE	0	-0.011	0.003	43.097	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.940	0.966	42.587	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	205	PRO	0	0.010	0.013	45.953	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.824	0.881	39.704	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.015	-0.046	47.474	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	GLN	0	-0.001	-0.009	50.947	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	MET	0	0.005	0.027	54.046	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.698	-0.830	48.363	0.018	0.018	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.024	-0.013	51.975	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	ASP	-1	-0.760	-0.851	54.049	0.008	0.008	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.023	-0.003	53.732	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.009	-0.014	50.334	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.959	-0.963	55.034	0.003	0.003	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.054	-0.013	57.983	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ALA	0	-0.015	-0.015	60.221	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	MET	0	-0.007	-0.013	61.325	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	ASP	-1	-0.896	-0.965	62.324	0.010	0.010	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.808	-0.895	64.054	0.007	0.007	0.000	0.000	0.000	0.000
223	A	221	PHE	0	-0.035	-0.011	56.907	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	ILE	0	-0.009	-0.021	61.532	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.925	-0.932	63.184	0.009	0.009	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.885	0.945	61.107	-0.008	-0.008	0.000	0.000	0.000	0.000
227	A	225	TYR	0	-0.088	-0.076	58.636	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.826	0.912	62.116	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.029	-0.005	58.647	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.807	-0.911	62.886	0.013	0.013	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.016	-0.005	65.806	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.016	-0.015	60.183	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ALA	0	0.019	0.020	59.988	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.057	0.014	55.599	0.001	0.001	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.836	-0.930	58.531	0.014	0.014	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.023	-0.004	59.021	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.021	-0.017	54.315	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.072	-0.036	53.187	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.033	0.001	54.426	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	GLY	0	-0.005	0.027	56.417	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.800	-0.871	57.121	0.011	0.011	0.000	0.000	0.000	0.000
242	A	240	PHE	0	0.008	0.002	54.791	0.001	0.001	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.061	-0.051	59.979	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	HIS	0	-0.017	-0.010	62.277	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.007	0.004	60.778	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.060	0.048	56.506	0.001	0.001	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.009	0.026	53.453	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	-0.009	-0.004	56.507	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	GLY	0	0.010	-0.004	55.373	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.032	0.026	51.482	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	HIS	0	0.019	0.004	49.878	0.000	0.000	0.000	0.000	0.000	0.000
252	A	250	LEU	0	0.003	0.006	48.545	0.002	0.002	0.000	0.000	0.000	0.000
253	A	251	LEU	0	-0.011	-0.002	43.029	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.005	0.001	47.166	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.045	0.026	49.567	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.018	-0.004	47.041	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	ALA	0	0.003	-0.017	47.754	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.827	0.902	49.506	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.877	0.939	52.857	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	258	PHE	0	0.010	-0.003	47.141	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.772	0.913	49.320	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.881	-0.929	53.170	0.004	0.004	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.041	-0.027	55.055	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PRO	0	-0.026	-0.009	50.790	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	PHE	0	-0.020	-0.035	47.889	0.000	0.000	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.856	-0.872	45.778	0.008	0.008	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.055	-0.030	44.462	0.001	0.001	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.887	-0.954	42.912	0.020	0.020	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.757	-0.858	38.429	0.035	0.035	0.000	0.000	0.000	0.000
270	A	268	PHE	0	0.034	0.008	39.527	0.002	0.002	0.000	0.000	0.000	0.000
271	A	269	ILE	0	-0.041	-0.013	36.834	0.003	0.003	0.000	0.000	0.000	0.000
272	A	270	PRO	0	0.011	0.024	34.607	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	MET	0	0.016	-0.005	32.976	0.004	0.004	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.687	-0.814	32.375	0.049	0.049	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.022	-0.019	34.191	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	THR	0	0.007	0.000	36.969	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	VAL	0	0.013	0.012	39.660	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.770	0.911	37.167	-0.035	-0.035	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.022	0.001	41.891	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.040	0.029	41.108	0.001	0.001	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.075	0.056	45.349	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.039	-0.005	47.688	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	THR	0	0.026	-0.009	49.761	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.787	-0.854	51.998	0.007	0.007	0.000	0.000	0.000	0.000
285	A	283	ALA	0	-0.006	-0.010	53.192	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLN	0	-0.063	-0.018	55.143	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.042	-0.059	58.277	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	GLY	0	0.021	0.025	57.376	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.024	0.003	57.708	0.001	0.001	0.000	0.000	0.000	0.000
290	A	288	SER	0	-0.012	-0.028	53.638	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.811	0.892	52.076	-0.019	-0.019	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.035	-0.010	50.223	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.019	0.009	46.909	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	CYS	0	-0.015	0.009	48.353	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	SER	0	-0.006	0.001	46.437	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.021	-0.003	45.086	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	295	ILE	0	-0.009	0.006	43.675	0.003	0.003	0.000	0.000	0.000	0.000
298	A	296	ASP	-1	-0.718	-0.841	42.236	0.021	0.021	0.000	0.000	0.000	0.000
299	A	297	LEU	0	-0.001	0.005	43.525	0.002	0.002	0.000	0.000	0.000	0.000
300	A	298	LEU	0	-0.014	-0.007	46.082	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.012	-0.010	47.629	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.764	-0.871	51.165	0.018	0.018	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.765	-0.838	46.673	0.030	0.030	0.000	0.000	0.000	0.000
304	A	302	PHE	0	-0.020	-0.011	50.286	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	VAL	0	0.002	-0.004	51.639	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.866	-0.901	51.923	0.027	0.027	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.014	0.014	48.797	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	ILE	0	-0.030	-0.009	53.453	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.833	0.903	56.392	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	308	SER	0	-0.070	-0.026	55.793	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.075	-0.037	54.686	0.002	0.002	0.000	0.000	0.000	0.000
312	A	310	ASP	-1	-0.834	-0.881	58.951	0.022	0.022	0.000	0.000	0.000	0.000
313	A	311	LEU	0	0.034	-0.002	61.011	0.001	0.001	0.000	0.000	0.000	0.000
314	A	312	SER	0	-0.071	-0.067	63.887	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.030	-0.013	63.103	0.000	0.000	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.012	0.011	63.821	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	SER	0	0.003	0.004	59.953	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	LYS	1	0.834	0.917	58.096	-0.026	-0.026	0.000	0.000	0.000	0.000
319	A	317	VAL	0	0.024	0.007	51.709	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	VAL	0	-0.026	0.003	52.575	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.773	0.860	48.114	-0.045	-0.045	0.000	0.000	0.000	0.000
322	A	320	VAL	0	0.033	0.018	47.440	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	321	THR	0	-0.008	-0.002	42.604	0.003	0.003	0.000	0.000	0.000	0.000
324	A	322	ILE	0	0.017	0.002	41.997	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.741	-0.819	37.427	0.050	0.050	0.000	0.000	0.000	0.000
326	A	324	TYR	0	-0.005	-0.028	35.387	0.006	0.006	0.000	0.000	0.000	0.000
327	A	325	THR	0	0.010	0.012	38.710	0.003	0.003	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.796	-0.877	40.520	0.045	0.045	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.019	0.001	41.864	0.001	0.001	0.000	0.000	0.000	0.000
330	A	328	SER	0	-0.017	-0.012	45.480	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	329	PHE	0	0.010	0.007	47.738	0.000	0.000	0.000	0.000	0.000	0.000
332	A	330	MET	0	-0.046	-0.012	51.325	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.022	-0.004	54.558	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	332	TRP	0	0.016	-0.009	57.254	0.000	0.000	0.000	0.000	0.000	0.000
335	A	333	CYS	0	-0.009	0.008	60.821	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	LYS	1	0.852	0.913	64.004	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.850	-0.923	67.718	0.015	0.015	0.000	0.000	0.000	0.000
338	A	336	GLY	0	0.013	0.020	67.790	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	337	HIS	1	0.817	0.935	65.908	-0.016	-0.016	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.028	0.002	59.409	0.001	0.001	0.000	0.000	0.000	0.000
341	A	339	GLU	-1	-0.917	-0.962	62.192	0.016	0.016	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.022	-0.041	57.091	0.000	0.000	0.000	0.000	0.000	0.000
343	A	341	PHE	0	0.062	0.011	53.033	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.008	0.016	51.696	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	343	PRO	0	0.032	0.018	47.065	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.908	0.949	48.985	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	345	LEU	0	-0.067	-0.021	47.740	0.002	0.002	0.000	0.000	0.000	0.000
348	A	346	GLN	-1	-0.900	-0.937	44.872	0.039	0.039	0.000	0.000	0.000	0.000
349	A	401	HOH	0	-0.025	-0.024	23.602	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	403	HOH	0	-0.048	-0.039	22.407	0.004	0.004	0.000	0.000	0.000	0.000
351	A	404	HOH	0	-0.052	-0.046	21.419	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	406	HOH	0	-0.042	-0.024	57.991	0.000	0.000	0.000	0.000	0.000	0.000
353	A	407	HOH	0	0.020	0.007	24.763	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	408	HOH	0	-0.043	-0.039	27.792	0.002	0.002	0.000	0.000	0.000	0.000
355	A	409	HOH	0	-0.026	-0.023	36.495	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	410	HOH	0	-0.020	-0.021	36.131	0.003	0.003	0.000	0.000	0.000	0.000
357	A	411	HOH	0	-0.010	-0.007	19.126	0.012	0.012	0.000	0.000	0.000	0.000
358	A	414	HOH	0	-0.006	-0.021	26.175	0.000	0.000	0.000	0.000	0.000	0.000
359	A	415	HOH	0	0.000	-0.013	23.098	0.007	0.007	0.000	0.000	0.000	0.000
360	A	418	HOH	0	-0.012	-0.008	41.059	0.002	0.002	0.000	0.000	0.000	0.000
361	A	419	HOH	0	0.009	-0.018	17.248	0.017	0.017	0.000	0.000	0.000	0.000
362	A	422	HOH	0	-0.056	-0.042	27.719	0.003	0.003	0.000	0.000	0.000	0.000
363	A	423	HOH	0	-0.018	-0.031	7.709	0.064	0.064	0.000	0.000	0.000	0.000
364	A	424	HOH	0	0.010	0.001	40.494	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	426	HOH	0	-0.042	-0.047	25.220	0.003	0.003	0.000	0.000	0.000	0.000
366	A	427	HOH	0	0.002	-0.004	54.320	0.000	0.000	0.000	0.000	0.000	0.000
367	A	429	HOH	0	-0.047	-0.059	60.093	0.000	0.000	0.000	0.000	0.000	0.000
368	A	430	HOH	0	-0.052	-0.045	12.506	0.034	0.034	0.000	0.000	0.000	0.000
369	A	431	HOH	0	-0.022	-0.022	34.051	0.003	0.003	0.000	0.000	0.000	0.000
370	A	432	HOH	0	-0.020	-0.020	18.701	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	434	HOH	0	0.041	0.010	35.736	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	436	HOH	0	-0.017	-0.016	20.029	-0.008	-0.008	0.000	0.000	0.000	0.000
373	A	438	HOH	0	-0.016	-0.037	44.276	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	439	HOH	0	-0.060	-0.060	15.422	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	440	HOH	0	-0.044	-0.038	18.183	-0.013	-0.013	0.000	0.000	0.000	0.000
376	A	443	HOH	0	-0.046	-0.043	29.356	0.001	0.001	0.000	0.000	0.000	0.000
377	A	445	HOH	0	-0.009	-0.022	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	446	HOH	0	-0.059	-0.053	34.699	-0.002	-0.002	0.000	0.000	0.000	0.000
379	A	447	HOH	0	-0.022	-0.018	37.518	0.001	0.001	0.000	0.000	0.000	0.000
380	A	450	HOH	0	0.002	-0.019	28.288	0.002	0.002	0.000	0.000	0.000	0.000
381	A	452	HOH	0	0.024	-0.002	32.820	0.003	0.003	0.000	0.000	0.000	0.000
382	A	456	HOH	0	-0.044	-0.033	7.729	0.178	0.178	0.000	0.000	0.000	0.000
383	A	460	HOH	0	0.007	-0.006	23.490	0.001	0.001	0.000	0.000	0.000	0.000
384	A	461	HOH	0	0.010	-0.003	29.953	0.000	0.000	0.000	0.000	0.000	0.000
385	A	462	HOH	0	-0.006	-0.014	38.518	0.000	0.000	0.000	0.000	0.000	0.000
386	A	464	HOH	0	-0.051	-0.038	27.720	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	465	HOH	0	-0.009	-0.015	37.938	0.000	0.000	0.000	0.000	0.000	0.000
388	A	466	HOH	0	-0.022	-0.021	18.370	-0.013	-0.013	0.000	0.000	0.000	0.000
389	A	469	HOH	0	-0.023	-0.031	34.934	0.001	0.001	0.000	0.000	0.000	0.000
390	A	470	HOH	0	-0.017	-0.025	13.236	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	471	HOH	0	0.003	-0.008	22.991	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	472	HOH	0	-0.033	-0.027	18.685	0.015	0.015	0.000	0.000	0.000	0.000
393	A	473	HOH	0	-0.016	-0.018	53.749	0.000	0.000	0.000	0.000	0.000	0.000
394	A	477	HOH	0	-0.042	-0.039	29.518	0.000	0.000	0.000	0.000	0.000	0.000
395	A	478	HOH	0	-0.004	-0.010	27.939	0.004	0.004	0.000	0.000	0.000	0.000
396	A	480	HOH	0	-0.020	-0.023	32.175	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	481	HOH	0	-0.033	-0.041	32.047	0.000	0.000	0.000	0.000	0.000	0.000
398	A	482	HOH	0	-0.023	-0.034	4.317	0.198	0.225	-0.001	-0.003	-0.024	0.000
399	A	490	HOH	0	-0.005	-0.012	40.697	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	491	HOH	0	0.010	-0.009	50.685	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	492	HOH	0	-0.040	-0.033	34.004	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	493	HOH	0	-0.006	-0.003	36.215	0.003	0.003	0.000	0.000	0.000	0.000
403	A	494	HOH	0	-0.054	-0.044	19.733	-0.010	-0.010	0.000	0.000	0.000	0.000
404	A	495	HOH	0	-0.008	-0.007	25.203	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	498	HOH	0	-0.013	-0.019	51.891	0.000	0.000	0.000	0.000	0.000	0.000
406	A	499	HOH	0	0.021	0.003	36.854	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	502	HOH	0	-0.004	0.013	30.636	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	506	HOH	0	-0.048	-0.037	23.734	0.007	0.007	0.000	0.000	0.000	0.000
409	A	510	HOH	0	0.005	-0.005	24.582	-0.007	-0.007	0.000	0.000	0.000	0.000
410	A	511	HOH	0	-0.022	-0.034	32.694	0.003	0.003	0.000	0.000	0.000	0.000
411	A	512	HOH	0	-0.013	-0.020	36.269	0.000	0.000	0.000	0.000	0.000	0.000
412	A	514	HOH	0	-0.013	-0.009	25.965	0.003	0.003	0.000	0.000	0.000	0.000
413	A	515	HOH	0	-0.014	-0.017	27.717	0.000	0.000	0.000	0.000	0.000	0.000
414	A	517	HOH	0	-0.002	-0.012	20.178	-0.005	-0.005	0.000	0.000	0.000	0.000
415	A	518	HOH	0	-0.007	-0.012	13.349	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	525	HOH	0	-0.005	-0.010	10.564	-0.070	-0.070	0.000	0.000	0.000	0.000
417	A	527	HOH	0	-0.019	-0.018	23.861	0.000	0.000	0.000	0.000	0.000	0.000
418	A	537	HOH	0	-0.062	-0.055	40.044	0.001	0.001	0.000	0.000	0.000	0.000
419	A	542	HOH	0	-0.015	-0.026	39.808	0.001	0.001	0.000	0.000	0.000	0.000
420	A	544	HOH	0	-0.026	-0.021	34.229	0.002	0.002	0.000	0.000	0.000	0.000
421	A	546	HOH	0	-0.026	-0.033	46.326	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	549	HOH	0	-0.023	-0.018	21.801	0.005	0.005	0.000	0.000	0.000	0.000
423	A	550	HOH	0	0.031	0.010	38.583	0.000	0.000	0.000	0.000	0.000	0.000
424	A	551	HOH	0	-0.024	-0.036	44.871	0.001	0.001	0.000	0.000	0.000	0.000
425	A	556	HOH	0	-0.014	-0.014	25.290	0.001	0.001	0.000	0.000	0.000	0.000
426	A	558	HOH	0	-0.007	-0.010	39.179	0.000	0.000	0.000	0.000	0.000	0.000
427	A	561	HOH	0	0.007	-0.009	30.822	0.002	0.002	0.000	0.000	0.000	0.000
428	A	562	HOH	0	-0.029	-0.032	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	571	HOH	0	-0.038	-0.038	23.636	0.004	0.004	0.000	0.000	0.000	0.000
430	A	572	HOH	0	-0.024	-0.028	39.870	0.001	0.001	0.000	0.000	0.000	0.000
431	A	573	HOH	0	-0.042	-0.037	22.614	0.005	0.005	0.000	0.000	0.000	0.000
432	A	574	HOH	0	0.002	-0.011	37.736	-0.002	-0.002	0.000	0.000	0.000	0.000
433	A	576	HOH	0	-0.051	-0.047	16.352	0.003	0.003	0.000	0.000	0.000	0.000
434	A	582	HOH	0	-0.041	-0.036	10.752	-0.035	-0.035	0.000	0.000	0.000	0.000
435	A	584	HOH	0	0.008	-0.003	17.055	-0.009	-0.009	0.000	0.000	0.000	0.000
436	A	587	HOH	0	0.024	0.018	14.106	0.064	0.064	0.000	0.000	0.000	0.000
437	A	590	HOH	0	0.033	0.018	15.311	-0.023	-0.023	0.000	0.000	0.000	0.000
438	A	592	HOH	0	-0.007	-0.005	24.961	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	595	HOH	0	0.023	0.018	27.250	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	596	HOH	0	-0.010	-0.012	35.463	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	597	HOH	0	0.042	0.026	48.434	0.001	0.001	0.000	0.000	0.000	0.000
442	A	599	HOH	0	0.000	-0.001	48.646	0.000	0.000	0.000	0.000	0.000	0.000
443	A	600	HOH	0	0.013	0.001	38.910	0.001	0.001	0.000	0.000	0.000	0.000
444	A	601	HOH	0	-0.010	-0.014	20.695	-0.011	-0.011	0.000	0.000	0.000	0.000
445	A	604	HOH	0	-0.034	-0.031	32.357	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	605	HOH	0	0.001	0.001	36.395	0.001	0.001	0.000	0.000	0.000	0.000
447	A	606	HOH	0	-0.035	-0.030	28.992	0.003	0.003	0.000	0.000	0.000	0.000
448	A	607	HOH	0	-0.016	-0.013	28.340	0.000	0.000	0.000	0.000	0.000	0.000
449	A	609	HOH	0	0.001	-0.006	38.978	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	612	HOH	0	-0.025	-0.027	23.034	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	614	HOH	0	-0.042	-0.029	8.588	0.088	0.088	0.000	0.000	0.000	0.000
452	A	616	HOH	0	0.010	0.004	21.255	0.004	0.004	0.000	0.000	0.000	0.000
453	A	619	HOH	0	-0.016	-0.026	9.585	0.066	0.066	0.000	0.000	0.000	0.000
454	A	620	HOH	0	0.008	0.000	41.617	0.001	0.001	0.000	0.000	0.000	0.000
455	A	622	HOH	0	-0.027	-0.039	29.093	-0.004	-0.004	0.000	0.000	0.000	0.000
456	A	628	HOH	0	0.027	0.024	22.975	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	631	HOH	0	-0.020	-0.024	26.498	-0.005	-0.005	0.000	0.000	0.000	0.000
458	A	634	HOH	0	-0.005	-0.005	39.851	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	638	HOH	0	-0.024	-0.028	43.768	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	643	HOH	0	-0.029	-0.026	37.808	0.000	0.000	0.000	0.000	0.000	0.000
461	A	648	HOH	0	-0.016	-0.009	55.105	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	650	HOH	0	-0.011	-0.004	30.128	-0.003	-0.003	0.000	0.000	0.000	0.000
463	A	652	HOH	0	-0.055	-0.043	46.836	0.000	0.000	0.000	0.000	0.000	0.000
464	A	655	HOH	0	0.002	0.005	28.605	0.003	0.003	0.000	0.000	0.000	0.000
465	A	656	HOH	0	-0.009	-0.009	34.907	0.002	0.002	0.000	0.000	0.000	0.000
466	A	667	HOH	0	-0.019	-0.021	41.298	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	669	HOH	0	-0.003	-0.018	42.982	0.002	0.002	0.000	0.000	0.000	0.000
468	A	681	HOH	0	-0.017	-0.028	20.408	0.007	0.007	0.000	0.000	0.000	0.000
469	A	687	HOH	0	-0.015	-0.024	11.575	0.007	0.007	0.000	0.000	0.000	0.000
470	A	692	HOH	0	0.025	0.027	19.175	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	694	HOH	0	-0.023	-0.036	25.374	0.005	0.005	0.000	0.000	0.000	0.000
472	A	695	HOH	0	-0.023	-0.021	30.793	-0.002	-0.002	0.000	0.000	0.000	0.000
473	A	696	HOH	0	-0.032	-0.026	16.812	-0.017	-0.017	0.000	0.000	0.000	0.000
474	A	699	HOH	0	-0.037	-0.029	34.669	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	712	HOH	0	-0.028	-0.018	36.863	0.002	0.002	0.000	0.000	0.000	0.000
476	A	715	HOH	0	-0.037	-0.033	42.235	-0.001	-0.001	0.000	0.000	0.000	0.000
477	A	719	HOH	0	-0.030	-0.029	16.405	0.010	0.010	0.000	0.000	0.000	0.000
478	A	724	HOH	0	-0.039	-0.022	56.671	0.000	0.000	0.000	0.000	0.000	0.000
479	A	732	HOH	0	-0.003	-0.003	23.303	0.006	0.006	0.000	0.000	0.000	0.000
480	A	742	HOH	0	-0.019	-0.023	35.862	0.001	0.001	0.000	0.000	0.000	0.000

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