FMO DATABASE

FMODB ID: XRQN8

Calculation Name: 3W01-A-Xray41

Preferred Name:

Target Type:

Ligand Name: triethylene glycol

ligand 3-letter code: PGE

PDB ID: 3W01

Chain ID: A

ChEMBL ID:

UniProt ID: A7X435

Base Structure: X-ray

Registration Date: 2019-02-15

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	418
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3661652.430635
FMO2-HF: Nuclear repulsion	3556480.128385
FMO2-HF: Total energy	-105172.30225
FMO2-MP2: Total energy	-105470.861084

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:-4:ALA)

Summations of interaction energy for fragment #1(A:-4: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.
-345.082	-343.192	29.092	-14.977	-16.008	-0.137

Interaction energy analysis for fragmet #1(A:-4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.780 / q_NPA : 0.894

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	-2	ALA	0	0.011	0.004	3.767	1.283	2.549	-0.010	-0.570	-0.685	0.002
4	A	-1	GLY	0	-0.001	-0.005	6.453	3.633	3.633	0.000	0.000	0.000	0.000
5	A	0	ALA	0	0.081	0.052	2.982	2.578	2.906	0.065	-0.100	-0.293	-0.001
6	A	1	MET	0	0.004	-0.006	2.567	0.662	1.006	1.979	-0.662	-1.661	-0.003
7	A	2	TYR	0	-0.053	-0.011	4.748	5.717	5.749	-0.001	-0.007	-0.025	0.000
8	A	3	ASP	-1	-0.824	-0.916	7.676	-22.968	-22.968	0.000	0.000	0.000	0.000
9	A	4	ILE	0	-0.007	-0.007	4.097	1.963	2.050	-0.001	-0.012	-0.075	0.000
10	A	5	LYS	1	0.898	0.965	7.002	32.290	32.290	0.000	0.000	0.000	0.000
11	A	6	LYS	1	1.027	1.067	9.632	21.646	21.646	0.000	0.000	0.000	0.000
12	A	7	TRP	0	-0.032	-0.007	9.495	1.168	1.168	0.000	0.000	0.000	0.000
13	A	8	ARG	1	0.823	0.916	12.913	15.390	15.390	0.000	0.000	0.000	0.000
14	A	9	HIS	0	0.000	0.011	15.823	0.003	0.003	0.000	0.000	0.000	0.000
15	A	10	ILE	0	0.055	0.041	11.651	-0.426	-0.426	0.000	0.000	0.000	0.000
16	A	11	PHE	0	-0.031	-0.014	16.106	0.773	0.773	0.000	0.000	0.000	0.000
17	A	12	LYS	1	0.847	0.918	15.331	17.690	17.690	0.000	0.000	0.000	0.000
18	A	13	LEU	0	-0.033	-0.006	18.317	0.948	0.948	0.000	0.000	0.000	0.000
19	A	14	ASP	-1	-0.725	-0.880	19.704	-13.624	-13.624	0.000	0.000	0.000	0.000
20	A	15	PRO	0	-0.039	-0.008	20.169	0.629	0.629	0.000	0.000	0.000	0.000
21	A	16	ALA	0	0.057	0.032	23.060	0.449	0.449	0.000	0.000	0.000	0.000
22	A	17	LYS	1	0.789	0.912	25.502	12.191	12.191	0.000	0.000	0.000	0.000
23	A	18	HIS	0	-0.002	-0.005	27.126	-0.344	-0.344	0.000	0.000	0.000	0.000
24	A	19	ILE	0	-0.002	-0.016	25.611	0.013	0.013	0.000	0.000	0.000	0.000
25	A	20	SER	0	0.013	0.015	28.934	-0.084	-0.084	0.000	0.000	0.000	0.000
26	A	21	ASP	-1	-0.813	-0.880	29.826	-10.078	-10.078	0.000	0.000	0.000	0.000
27	A	22	ASP	-1	-0.898	-0.934	30.135	-9.022	-9.022	0.000	0.000	0.000	0.000
28	A	23	ASP	-1	-0.787	-0.836	29.098	-9.824	-9.824	0.000	0.000	0.000	0.000
29	A	24	LEU	0	0.035	0.006	23.315	-0.313	-0.313	0.000	0.000	0.000	0.000
30	A	25	ASP	-1	-0.795	-0.865	25.560	-10.887	-10.887	0.000	0.000	0.000	0.000
31	A	26	ALA	0	0.002	0.006	26.798	-0.193	-0.193	0.000	0.000	0.000	0.000
32	A	27	ILE	0	-0.009	-0.008	22.200	-0.154	-0.154	0.000	0.000	0.000	0.000
33	A	28	CYS	0	0.000	0.012	21.882	-0.625	-0.625	0.000	0.000	0.000	0.000
34	A	29	MET	0	-0.012	0.017	22.442	-0.523	-0.523	0.000	0.000	0.000	0.000
35	A	30	SER	0	-0.066	-0.029	22.679	0.113	0.113	0.000	0.000	0.000	0.000
36	A	31	GLN	0	0.040	0.047	22.254	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	32	THR	0	0.035	0.034	18.368	-0.666	-0.666	0.000	0.000	0.000	0.000
38	A	33	ASP	-1	-0.687	-0.816	14.333	-16.629	-16.629	0.000	0.000	0.000	0.000
39	A	34	ALA	0	0.031	0.025	12.857	-0.809	-0.809	0.000	0.000	0.000	0.000
40	A	35	ILE	0	-0.002	0.008	14.902	0.861	0.861	0.000	0.000	0.000	0.000
41	A	36	MET	0	0.010	0.002	11.141	-0.678	-0.678	0.000	0.000	0.000	0.000
42	A	37	ILE	0	-0.029	-0.009	14.909	1.243	1.243	0.000	0.000	0.000	0.000
43	A	38	GLY	0	0.066	0.013	15.361	-1.334	-1.334	0.000	0.000	0.000	0.000
44	A	39	GLY	0	0.056	0.040	17.117	1.049	1.049	0.000	0.000	0.000	0.000
45	A	40	THR	0	-0.058	-0.006	19.225	-0.432	-0.432	0.000	0.000	0.000	0.000
46	A	41	ASP	-1	-0.871	-0.910	21.644	-12.017	-12.017	0.000	0.000	0.000	0.000
47	A	42	ASP	-1	-0.803	-0.913	24.328	-11.242	-11.242	0.000	0.000	0.000	0.000
48	A	43	VAL	0	0.003	0.038	18.966	0.094	0.094	0.000	0.000	0.000	0.000
49	A	44	THR	0	0.003	-0.018	22.425	-0.265	-0.265	0.000	0.000	0.000	0.000
50	A	45	GLU	-1	-0.865	-0.937	22.163	-13.504	-13.504	0.000	0.000	0.000	0.000
51	A	46	ASP	-1	-0.909	-0.968	23.236	-11.369	-11.369	0.000	0.000	0.000	0.000
52	A	47	ASN	0	-0.049	-0.027	23.508	-0.485	-0.485	0.000	0.000	0.000	0.000
53	A	48	VAL	0	0.055	0.021	18.393	-0.051	-0.051	0.000	0.000	0.000	0.000
54	A	49	ILE	0	0.031	0.029	21.387	-0.221	-0.221	0.000	0.000	0.000	0.000
55	A	50	HIS	0	-0.027	-0.013	22.799	0.191	0.191	0.000	0.000	0.000	0.000
56	A	51	LEU	0	-0.014	-0.005	21.071	0.235	0.235	0.000	0.000	0.000	0.000
57	A	52	MET	0	0.014	0.016	16.107	0.232	0.232	0.000	0.000	0.000	0.000
58	A	53	SER	0	-0.095	-0.045	20.848	0.180	0.180	0.000	0.000	0.000	0.000
59	A	54	LYS	1	0.827	0.904	23.646	11.319	11.319	0.000	0.000	0.000	0.000
60	A	55	ILE	0	0.029	0.006	19.181	0.312	0.312	0.000	0.000	0.000	0.000
61	A	56	ARG	1	0.836	0.918	14.525	18.078	18.078	0.000	0.000	0.000	0.000
62	A	57	ARG	1	0.860	0.961	21.355	10.769	10.769	0.000	0.000	0.000	0.000
63	A	58	TYR	0	-0.102	-0.089	21.423	0.461	0.461	0.000	0.000	0.000	0.000
64	A	59	PRO	0	0.004	0.018	19.971	-0.593	-0.593	0.000	0.000	0.000	0.000
65	A	60	LEU	0	-0.002	0.042	17.243	-0.630	-0.630	0.000	0.000	0.000	0.000
66	A	61	PRO	0	0.021	0.012	11.914	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	62	LEU	0	-0.015	0.013	13.711	0.700	0.700	0.000	0.000	0.000	0.000
68	A	63	VAL	0	-0.031	-0.017	9.798	-1.425	-1.425	0.000	0.000	0.000	0.000
69	A	64	LEU	0	0.010	0.018	11.338	1.811	1.811	0.000	0.000	0.000	0.000
70	A	65	GLU	-1	-0.760	-0.847	10.868	-24.324	-24.324	0.000	0.000	0.000	0.000
71	A	66	ILE	0	-0.040	-0.023	10.345	1.837	1.837	0.000	0.000	0.000	0.000
72	A	67	SER	0	0.039	0.020	13.494	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	68	ASN	0	-0.086	-0.035	16.826	0.357	0.357	0.000	0.000	0.000	0.000
74	A	69	ILE	0	-0.008	0.019	16.545	-0.849	-0.849	0.000	0.000	0.000	0.000
75	A	70	GLU	-1	-0.798	-0.917	18.160	-14.734	-14.734	0.000	0.000	0.000	0.000
76	A	71	SER	0	0.018	0.043	18.649	-0.182	-0.182	0.000	0.000	0.000	0.000
77	A	72	VAL	0	-0.027	0.000	13.881	-0.745	-0.745	0.000	0.000	0.000	0.000
78	A	73	MET	0	0.001	0.013	15.370	1.184	1.184	0.000	0.000	0.000	0.000
79	A	74	PRO	0	0.025	0.019	14.320	-1.310	-1.310	0.000	0.000	0.000	0.000
80	A	75	GLY	0	0.055	0.030	14.263	1.139	1.139	0.000	0.000	0.000	0.000
81	A	76	PHE	0	0.022	0.024	12.051	0.859	0.859	0.000	0.000	0.000	0.000
82	A	77	ASP	-1	-0.713	-0.827	10.781	-21.877	-21.877	0.000	0.000	0.000	0.000
83	A	78	PHE	0	0.033	0.022	5.511	-2.870	-2.870	0.000	0.000	0.000	0.000
84	A	79	TYR	0	-0.031	-0.030	6.828	4.284	4.284	0.000	0.000	0.000	0.000
85	A	80	PHE	0	-0.003	0.000	6.355	-6.859	-6.859	0.000	0.000	0.000	0.000
86	A	81	VAL	0	0.007	-0.007	7.289	3.559	3.559	0.000	0.000	0.000	0.000
87	A	82	PRO	0	0.040	0.026	9.023	-1.972	-1.972	0.000	0.000	0.000	0.000
88	A	83	THR	0	-0.023	-0.005	11.006	1.157	1.157	0.000	0.000	0.000	0.000
89	A	84	VAL	0	-0.035	-0.032	12.851	0.104	0.104	0.000	0.000	0.000	0.000
90	A	85	LEU	0	0.013	0.012	13.972	0.860	0.860	0.000	0.000	0.000	0.000
91	A	86	ASN	0	0.050	0.021	17.329	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	87	SER	0	-0.015	-0.022	19.769	1.008	1.008	0.000	0.000	0.000	0.000
93	A	88	THR	0	0.007	0.016	21.435	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	89	ASP	-1	-0.775	-0.843	22.590	-12.910	-12.910	0.000	0.000	0.000	0.000
95	A	90	VAL	0	0.079	0.027	19.084	-0.613	-0.613	0.000	0.000	0.000	0.000
96	A	91	ALA	0	0.002	0.015	18.570	-0.959	-0.959	0.000	0.000	0.000	0.000
97	A	92	PHE	0	0.036	-0.004	17.296	-0.926	-0.926	0.000	0.000	0.000	0.000
98	A	93	HIS	0	-0.031	0.049	15.609	-1.792	-1.792	0.000	0.000	0.000	0.000
99	A	94	ASN	0	0.053	0.016	13.895	-0.908	-0.908	0.000	0.000	0.000	0.000
100	A	95	GLY	0	0.034	0.032	14.928	-0.183	-0.183	0.000	0.000	0.000	0.000
101	A	96	THR	0	0.063	0.014	16.634	0.589	0.589	0.000	0.000	0.000	0.000
102	A	97	LEU	0	0.000	0.020	9.623	0.028	0.028	0.000	0.000	0.000	0.000
103	A	98	LEU	0	-0.014	-0.010	13.631	-0.642	-0.642	0.000	0.000	0.000	0.000
104	A	99	GLU	-1	-0.877	-0.942	15.558	-15.020	-15.020	0.000	0.000	0.000	0.000
105	A	100	ALA	0	0.037	0.002	13.575	0.396	0.396	0.000	0.000	0.000	0.000
106	A	101	LEU	0	-0.020	-0.011	9.790	-0.373	-0.373	0.000	0.000	0.000	0.000
107	A	102	LYS	1	0.889	0.956	13.814	15.261	15.261	0.000	0.000	0.000	0.000
108	A	103	THR	0	-0.019	0.001	17.352	0.858	0.858	0.000	0.000	0.000	0.000
109	A	104	TYR	0	0.018	-0.008	13.933	0.763	0.763	0.000	0.000	0.000	0.000
110	A	105	GLY	0	-0.008	0.004	12.217	-0.928	-0.928	0.000	0.000	0.000	0.000
111	A	106	HIS	0	-0.086	-0.052	12.627	-1.382	-1.382	0.000	0.000	0.000	0.000
112	A	107	SER	0	0.009	-0.025	13.984	0.645	0.645	0.000	0.000	0.000	0.000
113	A	108	ILE	0	-0.082	0.040	7.865	0.018	0.018	0.000	0.000	0.000	0.000
114	A	109	ASP	-1	-0.696	-0.808	6.992	-38.676	-38.676	0.000	0.000	0.000	0.000
115	A	110	PHE	0	-0.008	-0.040	4.036	-3.066	-2.910	-0.001	-0.023	-0.132	0.000
116	A	111	GLU	-1	-0.950	-0.979	2.791	-71.756	-68.867	0.525	-1.648	-1.766	-0.019
117	A	112	GLU	-1	-0.715	-0.768	2.512	-44.727	-42.462	1.608	-2.243	-1.630	-0.026
118	A	113	VAL	0	-0.027	-0.005	3.183	6.061	6.654	0.017	-0.249	-0.362	-0.001
119	A	114	ILE	0	-0.011	-0.013	2.128	-37.704	-35.809	6.150	-3.449	-4.596	-0.042
120	A	115	PHE	0	-0.044	-0.023	3.281	11.470	11.406	0.026	0.226	-0.189	-0.001
121	A	116	GLH	0	-0.007	-0.039	5.916	-0.509	-0.509	0.000	0.000	0.000	0.000
122	A	117	GLY	0	0.018	-0.003	8.446	1.852	1.852	0.000	0.000	0.000	0.000
123	A	118	TYR	0	-0.141	-0.118	11.643	0.830	0.830	0.000	0.000	0.000	0.000
124	A	119	VAL	0	0.052	0.029	14.196	0.583	0.583	0.000	0.000	0.000	0.000
125	A	120	VAL	0	-0.048	-0.023	17.837	0.217	0.217	0.000	0.000	0.000	0.000
126	A	121	CYS	0	0.020	0.007	20.383	0.457	0.457	0.000	0.000	0.000	0.000
127	A	122	ASN	0	-0.009	0.015	23.259	0.837	0.837	0.000	0.000	0.000	0.000
128	A	123	ALA	0	0.050	0.019	25.877	-0.227	-0.227	0.000	0.000	0.000	0.000
129	A	124	ASP	-1	-0.859	-0.878	28.214	-9.683	-9.683	0.000	0.000	0.000	0.000
130	A	125	SER	0	0.007	0.015	24.889	-0.114	-0.114	0.000	0.000	0.000	0.000
131	A	126	LYS	1	0.876	0.932	25.354	11.588	11.588	0.000	0.000	0.000	0.000
132	A	127	VAL	0	0.073	0.028	19.186	-0.030	-0.030	0.000	0.000	0.000	0.000
133	A	128	ALA	0	0.028	0.046	22.420	-0.387	-0.387	0.000	0.000	0.000	0.000
134	A	129	LYS	1	0.840	0.916	24.242	10.331	10.331	0.000	0.000	0.000	0.000
135	A	130	HIS	0	0.082	0.062	20.835	0.647	0.647	0.000	0.000	0.000	0.000
136	A	131	THR	0	0.000	0.003	19.035	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	132	LYS	1	0.841	0.936	21.986	11.797	11.797	0.000	0.000	0.000	0.000
138	A	133	ALA	0	0.009	0.015	22.066	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	134	ASN	0	0.011	0.012	23.676	0.882	0.882	0.000	0.000	0.000	0.000
140	A	135	THR	0	0.019	0.012	24.430	-0.280	-0.280	0.000	0.000	0.000	0.000
141	A	136	ASP	-1	-0.948	-0.948	26.220	-9.873	-9.873	0.000	0.000	0.000	0.000
142	A	137	LEU	0	-0.018	-0.003	22.778	-0.127	-0.127	0.000	0.000	0.000	0.000
143	A	138	THR	0	-0.011	-0.019	26.924	0.035	0.035	0.000	0.000	0.000	0.000
144	A	139	THR	0	-0.002	-0.033	25.985	-0.416	-0.416	0.000	0.000	0.000	0.000
145	A	140	GLU	-1	-0.914	-0.946	25.150	-11.035	-11.035	0.000	0.000	0.000	0.000
146	A	141	ASP	-1	-0.780	-0.859	24.332	-12.163	-12.163	0.000	0.000	0.000	0.000
147	A	142	LEU	0	-0.028	-0.027	20.754	-0.803	-0.803	0.000	0.000	0.000	0.000
148	A	143	GLU	-1	-0.793	-0.885	20.473	-12.954	-12.954	0.000	0.000	0.000	0.000
149	A	144	ALA	0	-0.002	0.010	20.727	-0.649	-0.649	0.000	0.000	0.000	0.000
150	A	145	TYR	0	-0.046	-0.034	17.881	-0.562	-0.562	0.000	0.000	0.000	0.000
151	A	146	ALA	0	0.042	0.013	16.342	-1.312	-1.312	0.000	0.000	0.000	0.000
152	A	147	GLN	0	-0.030	-0.003	15.962	-0.859	-0.859	0.000	0.000	0.000	0.000
153	A	148	MET	0	-0.011	0.012	15.923	-0.996	-0.996	0.000	0.000	0.000	0.000
154	A	149	VAL	0	0.001	-0.014	11.279	-1.375	-1.375	0.000	0.000	0.000	0.000
155	A	150	ASN	0	0.047	0.029	11.878	-2.994	-2.994	0.000	0.000	0.000	0.000
156	A	151	HIS	0	0.017	0.008	12.796	-1.825	-1.825	0.000	0.000	0.000	0.000
157	A	152	MET	0	-0.105	-0.049	14.675	0.517	0.517	0.000	0.000	0.000	0.000
158	A	153	TYR	0	0.016	0.030	10.556	-0.576	-0.576	0.000	0.000	0.000	0.000
159	A	154	ARG	1	0.901	0.979	9.446	19.531	19.531	0.000	0.000	0.000	0.000
160	A	155	LEU	0	-0.027	0.006	7.051	-4.390	-4.390	0.000	0.000	0.000	0.000
161	A	156	PRO	0	0.025	0.037	2.968	3.244	3.728	0.121	-0.122	-0.483	0.000
162	A	157	VAL	0	0.044	0.031	5.442	3.294	3.294	0.000	0.000	0.000	0.000
163	A	158	MET	0	0.012	0.030	8.098	-0.237	-0.237	0.000	0.000	0.000	0.000
164	A	159	TYR	0	-0.025	-0.035	11.660	0.602	0.602	0.000	0.000	0.000	0.000
165	A	160	ILE	0	0.011	0.008	13.431	0.654	0.654	0.000	0.000	0.000	0.000
166	A	161	GLU	-1	-0.740	-0.847	17.234	-15.514	-15.514	0.000	0.000	0.000	0.000
167	A	162	TYR	0	0.043	0.034	18.862	0.737	0.737	0.000	0.000	0.000	0.000
168	A	163	SER	0	-0.035	-0.012	21.113	0.782	0.782	0.000	0.000	0.000	0.000
169	A	164	GLY	0	-0.025	-0.019	22.814	0.287	0.287	0.000	0.000	0.000	0.000
170	A	165	ILE	0	-0.035	0.023	25.797	0.573	0.573	0.000	0.000	0.000	0.000
171	A	166	TYR	0	-0.051	-0.042	25.184	-0.622	-0.622	0.000	0.000	0.000	0.000
172	A	167	GLY	0	0.070	0.016	24.575	0.427	0.427	0.000	0.000	0.000	0.000
173	A	168	ASP	-1	-0.837	-0.880	25.628	-10.444	-10.444	0.000	0.000	0.000	0.000
174	A	169	VAL	0	0.081	0.011	25.293	-0.497	-0.497	0.000	0.000	0.000	0.000
175	A	170	SER	0	-0.044	-0.032	25.393	-0.275	-0.275	0.000	0.000	0.000	0.000
176	A	171	LYS	1	0.924	0.966	24.096	10.932	10.932	0.000	0.000	0.000	0.000
177	A	172	VAL	0	-0.023	-0.003	19.697	-0.569	-0.569	0.000	0.000	0.000	0.000
178	A	173	GLN	0	0.013	0.011	20.974	-0.664	-0.664	0.000	0.000	0.000	0.000
179	A	174	ALA	0	0.033	0.027	22.415	-0.301	-0.301	0.000	0.000	0.000	0.000
180	A	175	VAL	0	-0.024	-0.016	17.384	-0.352	-0.352	0.000	0.000	0.000	0.000
181	A	176	SER	0	0.013	-0.011	17.752	-0.550	-0.550	0.000	0.000	0.000	0.000
182	A	177	GLU	-1	-0.812	-0.846	18.566	-12.363	-12.363	0.000	0.000	0.000	0.000
183	A	178	HIS	0	-0.042	-0.007	18.635	-0.331	-0.331	0.000	0.000	0.000	0.000
184	A	179	LEU	0	-0.090	-0.033	13.486	-0.914	-0.914	0.000	0.000	0.000	0.000
185	A	180	THR	0	0.012	0.012	13.946	0.404	0.404	0.000	0.000	0.000	0.000
186	A	181	GLU	-1	-0.772	-0.833	8.466	-28.212	-28.212	0.000	0.000	0.000	0.000
187	A	182	THR	0	-0.021	0.000	8.647	-1.898	-1.898	0.000	0.000	0.000	0.000
188	A	183	GLN	0	0.022	0.018	8.325	2.727	2.727	0.000	0.000	0.000	0.000
189	A	184	LEU	0	-0.011	-0.008	10.297	-0.553	-0.553	0.000	0.000	0.000	0.000
190	A	185	PHE	0	-0.002	-0.004	8.807	0.494	0.494	0.000	0.000	0.000	0.000
191	A	186	TYR	0	0.027	-0.020	13.549	0.632	0.632	0.000	0.000	0.000	0.000
192	A	187	GLY	0	0.039	0.021	17.116	0.011	0.011	0.000	0.000	0.000	0.000
193	A	188	GLY	0	0.007	0.004	18.831	0.216	0.216	0.000	0.000	0.000	0.000
194	A	189	GLY	0	0.044	0.038	22.537	0.225	0.225	0.000	0.000	0.000	0.000
195	A	190	ILE	0	0.008	0.035	21.264	0.608	0.608	0.000	0.000	0.000	0.000
196	A	191	SER	0	-0.053	-0.040	25.185	0.069	0.069	0.000	0.000	0.000	0.000
197	A	192	SER	0	0.019	-0.003	27.678	0.404	0.404	0.000	0.000	0.000	0.000
198	A	193	GLU	-1	-0.819	-0.870	27.372	-10.224	-10.224	0.000	0.000	0.000	0.000
199	A	194	GLN	0	0.012	-0.006	27.563	-0.307	-0.307	0.000	0.000	0.000	0.000
200	A	195	GLN	0	0.040	0.029	26.574	-0.234	-0.234	0.000	0.000	0.000	0.000
201	A	196	ALA	0	0.020	0.017	23.503	-0.350	-0.350	0.000	0.000	0.000	0.000
202	A	197	THR	0	-0.020	-0.023	23.205	-0.580	-0.580	0.000	0.000	0.000	0.000
203	A	198	GLU	-1	-0.837	-0.890	24.710	-10.716	-10.716	0.000	0.000	0.000	0.000
204	A	199	MET	0	0.030	0.015	21.326	-0.323	-0.323	0.000	0.000	0.000	0.000
205	A	200	ALA	0	-0.012	0.005	19.801	-0.600	-0.600	0.000	0.000	0.000	0.000
206	A	201	ALA	0	0.004	0.020	20.411	-0.326	-0.326	0.000	0.000	0.000	0.000
207	A	202	ILE	0	-0.078	-0.015	20.225	0.013	0.013	0.000	0.000	0.000	0.000
208	A	203	ALA	0	0.006	-0.004	16.546	-0.592	-0.592	0.000	0.000	0.000	0.000
209	A	204	ASP	-1	-0.725	-0.822	13.110	-19.293	-19.293	0.000	0.000	0.000	0.000
210	A	205	THR	0	-0.038	-0.023	12.545	-0.242	-0.242	0.000	0.000	0.000	0.000
211	A	206	ILE	0	-0.057	-0.018	14.829	0.019	0.019	0.000	0.000	0.000	0.000
212	A	207	ILE	0	0.025	0.020	13.368	-0.183	-0.183	0.000	0.000	0.000	0.000
213	A	208	VAL	0	-0.036	-0.026	17.376	0.970	0.970	0.000	0.000	0.000	0.000
214	A	209	GLY	0	0.119	0.054	20.600	-0.271	-0.271	0.000	0.000	0.000	0.000
215	A	210	ASP	-1	-0.807	-0.846	22.009	-11.630	-11.630	0.000	0.000	0.000	0.000
216	A	211	ILE	0	-0.013	-0.013	25.283	0.450	0.450	0.000	0.000	0.000	0.000
217	A	212	ILE	0	0.026	0.029	22.122	0.503	0.503	0.000	0.000	0.000	0.000
218	A	213	TYR	0	-0.022	-0.006	23.996	0.259	0.259	0.000	0.000	0.000	0.000
219	A	214	LYS	1	0.841	0.930	29.054	10.731	10.731	0.000	0.000	0.000	0.000
220	A	215	ASP	-1	-0.743	-0.887	30.568	-8.628	-8.628	0.000	0.000	0.000	0.000
221	A	216	ILE	0	0.039	0.040	28.177	-0.218	-0.218	0.000	0.000	0.000	0.000
222	A	217	LYS	1	0.888	0.934	29.526	8.380	8.380	0.000	0.000	0.000	0.000
223	A	218	LYS	1	0.816	0.899	30.558	8.792	8.792	0.000	0.000	0.000	0.000
224	A	219	ALA	0	0.042	0.022	25.798	-0.209	-0.209	0.000	0.000	0.000	0.000
225	A	220	LEU	0	0.023	0.031	25.719	-0.328	-0.328	0.000	0.000	0.000	0.000
226	A	221	LYS	1	0.828	0.926	26.856	9.155	9.155	0.000	0.000	0.000	0.000
227	A	222	THR	0	-0.042	-0.030	23.884	-0.210	-0.210	0.000	0.000	0.000	0.000
228	A	223	VAL	0	0.067	0.046	22.110	-0.278	-0.278	0.000	0.000	0.000	0.000
229	A	224	LYS	1	0.842	0.935	23.427	9.965	9.965	0.000	0.000	0.000	0.000
230	A	225	ILE	0	0.108	0.048	19.555	0.373	0.373	0.000	0.000	0.000	0.000
231	A	226	NME	0	-0.014	0.045	24.187	-0.026	-0.026	0.000	0.000	0.000	0.000
232	A	301	HOH	0	0.014	0.002	2.313	-4.166	-2.893	0.666	-0.975	-0.964	-0.009
233	A	303	HOH	0	-0.039	-0.025	6.413	-2.334	-2.334	0.000	0.000	0.000	0.000
234	A	308	HOH	0	-0.059	-0.052	6.605	-1.293	-1.293	0.000	0.000	0.000	0.000
235	A	309	HOH	0	-0.034	-0.029	10.278	-0.635	-0.635	0.000	0.000	0.000	0.000
236	A	310	HOH	0	-0.003	-0.008	20.783	-0.178	-0.178	0.000	0.000	0.000	0.000
237	A	311	HOH	0	-0.012	-0.016	16.067	-0.101	-0.101	0.000	0.000	0.000	0.000
238	A	313	HOH	0	-0.038	-0.027	7.566	-0.164	-0.164	0.000	0.000	0.000	0.000
239	A	317	HOH	0	-0.042	-0.027	27.346	0.065	0.065	0.000	0.000	0.000	0.000
240	A	318	HOH	0	0.051	0.028	26.095	-0.106	-0.106	0.000	0.000	0.000	0.000
241	A	320	HOH	0	-0.014	-0.020	31.648	0.001	0.001	0.000	0.000	0.000	0.000
242	A	321	HOH	0	0.008	0.006	31.783	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	322	HOH	0	0.044	0.032	34.365	-0.099	-0.099	0.000	0.000	0.000	0.000
244	A	325	HOH	0	-0.024	-0.014	28.913	0.101	0.101	0.000	0.000	0.000	0.000
245	A	326	HOH	0	-0.035	-0.025	29.157	0.082	0.082	0.000	0.000	0.000	0.000
246	A	328	HOH	0	-0.042	-0.037	21.813	0.133	0.133	0.000	0.000	0.000	0.000
247	A	329	HOH	0	-0.019	-0.024	23.702	-0.164	-0.164	0.000	0.000	0.000	0.000
248	A	332	HOH	0	-0.014	0.004	18.604	-0.151	-0.151	0.000	0.000	0.000	0.000
249	A	334	HOH	0	-0.020	-0.017	25.578	0.048	0.048	0.000	0.000	0.000	0.000
250	A	335	HOH	0	-0.034	-0.030	25.602	0.167	0.167	0.000	0.000	0.000	0.000
251	A	336	HOH	0	0.017	0.015	29.552	-0.135	-0.135	0.000	0.000	0.000	0.000
252	A	338	HOH	0	-0.058	-0.044	26.609	0.182	0.182	0.000	0.000	0.000	0.000
253	A	340	HOH	0	0.006	0.002	27.944	-0.057	-0.057	0.000	0.000	0.000	0.000
254	A	341	HOH	0	0.029	0.016	30.049	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	342	HOH	0	0.042	0.034	29.661	0.111	0.111	0.000	0.000	0.000	0.000
256	A	343	HOH	0	-0.066	-0.059	28.732	0.073	0.073	0.000	0.000	0.000	0.000
257	A	350	HOH	0	-0.047	-0.050	8.951	0.910	0.910	0.000	0.000	0.000	0.000
258	A	351	HOH	0	-0.140	-0.154	8.566	-0.881	-0.881	0.000	0.000	0.000	0.000
259	A	352	HOH	0	-0.050	-0.035	14.808	0.517	0.517	0.000	0.000	0.000	0.000
260	A	354	HOH	0	-0.008	0.007	10.197	0.394	0.394	0.000	0.000	0.000	0.000
261	A	355	HOH	0	0.026	0.007	11.372	-0.039	-0.039	0.000	0.000	0.000	0.000
262	A	356	HOH	0	-0.023	-0.024	11.350	0.559	0.559	0.000	0.000	0.000	0.000
263	A	358	HOH	0	-0.013	-0.011	15.819	-0.369	-0.369	0.000	0.000	0.000	0.000
264	A	359	HOH	0	-0.075	-0.057	15.159	0.121	0.121	0.000	0.000	0.000	0.000
265	A	362	HOH	0	-0.055	-0.037	11.991	0.590	0.590	0.000	0.000	0.000	0.000
266	A	365	HOH	0	-0.028	-0.024	15.531	0.296	0.296	0.000	0.000	0.000	0.000
267	A	366	HOH	0	-0.104	-0.052	13.332	0.111	0.111	0.000	0.000	0.000	0.000
268	A	367	HOH	0	-0.018	-0.020	10.332	-0.881	-0.881	0.000	0.000	0.000	0.000
269	A	370	HOH	0	-0.042	-0.046	13.678	0.386	0.386	0.000	0.000	0.000	0.000
270	A	371	HOH	0	-0.072	-0.076	16.732	0.134	0.134	0.000	0.000	0.000	0.000
271	A	373	HOH	0	-0.027	-0.009	12.847	0.486	0.486	0.000	0.000	0.000	0.000
272	A	375	HOH	0	-0.052	-0.045	23.411	0.138	0.138	0.000	0.000	0.000	0.000
273	A	377	HOH	0	-0.041	-0.029	25.605	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	378	HOH	0	-0.011	-0.019	23.442	0.125	0.125	0.000	0.000	0.000	0.000
275	A	380	HOH	0	-0.037	-0.020	25.073	-0.085	-0.085	0.000	0.000	0.000	0.000
276	A	381	HOH	0	-0.016	-0.010	26.504	0.102	0.102	0.000	0.000	0.000	0.000
277	A	383	HOH	0	-0.025	-0.036	14.538	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	384	HOH	0	-0.016	-0.029	15.514	-0.072	-0.072	0.000	0.000	0.000	0.000
279	A	385	HOH	0	-0.012	-0.008	12.410	0.081	0.081	0.000	0.000	0.000	0.000
280	A	386	HOH	0	-0.022	-0.017	14.111	0.081	0.081	0.000	0.000	0.000	0.000
281	A	387	HOH	0	-0.052	-0.039	19.440	0.169	0.169	0.000	0.000	0.000	0.000
282	A	389	HOH	0	-0.030	-0.024	18.227	0.245	0.245	0.000	0.000	0.000	0.000
283	A	390	HOH	0	-0.057	-0.058	23.686	0.061	0.061	0.000	0.000	0.000	0.000
284	A	392	HOH	0	0.004	0.017	19.325	-0.224	-0.224	0.000	0.000	0.000	0.000
285	A	395	HOH	0	-0.069	-0.048	23.518	0.262	0.262	0.000	0.000	0.000	0.000
286	A	397	HOH	0	-0.036	-0.041	19.865	0.063	0.063	0.000	0.000	0.000	0.000
287	A	399	HOH	0	0.018	0.012	8.932	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	400	HOH	0	-0.053	-0.046	9.693	1.083	1.083	0.000	0.000	0.000	0.000
289	A	401	HOH	0	0.017	0.010	10.783	0.251	0.251	0.000	0.000	0.000	0.000
290	A	404	HOH	0	0.001	-0.004	6.120	-1.378	-1.378	0.000	0.000	0.000	0.000
291	A	406	HOH	0	-0.018	-0.007	16.388	-0.050	-0.050	0.000	0.000	0.000	0.000
292	A	407	HOH	0	0.002	0.000	7.477	-1.598	-1.598	0.000	0.000	0.000	0.000
293	A	409	HOH	0	-0.058	-0.037	10.799	0.459	0.459	0.000	0.000	0.000	0.000
294	A	411	HOH	0	-0.037	-0.038	26.227	0.125	0.125	0.000	0.000	0.000	0.000
295	A	413	HOH	0	0.003	0.027	24.840	0.118	0.118	0.000	0.000	0.000	0.000
296	A	414	HOH	0	0.001	0.003	24.268	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	415	HOH	0	-0.009	-0.010	23.515	-0.113	-0.113	0.000	0.000	0.000	0.000
298	A	416	HOH	0	-0.113	-0.094	15.234	0.160	0.160	0.000	0.000	0.000	0.000
299	A	417	HOH	0	-0.017	-0.001	18.273	-0.245	-0.245	0.000	0.000	0.000	0.000
300	A	419	HOH	0	-0.027	-0.021	18.951	-0.226	-0.226	0.000	0.000	0.000	0.000
301	A	420	HOH	0	0.000	-0.021	19.813	-0.089	-0.089	0.000	0.000	0.000	0.000
302	A	421	HOH	0	-0.036	-0.032	20.895	0.318	0.318	0.000	0.000	0.000	0.000
303	A	422	HOH	0	-0.012	-0.027	23.187	0.236	0.236	0.000	0.000	0.000	0.000
304	A	423	HOH	0	0.045	0.036	23.907	0.023	0.023	0.000	0.000	0.000	0.000
305	A	424	HOH	0	0.002	-0.008	21.114	0.144	0.144	0.000	0.000	0.000	0.000
306	A	425	HOH	0	0.005	0.001	25.203	-0.114	-0.114	0.000	0.000	0.000	0.000
307	A	428	HOH	0	-0.009	-0.024	28.664	0.075	0.075	0.000	0.000	0.000	0.000
308	A	429	HOH	0	0.003	0.004	29.879	-0.091	-0.091	0.000	0.000	0.000	0.000
309	A	430	HOH	0	-0.034	-0.022	28.581	-0.056	-0.056	0.000	0.000	0.000	0.000
310	A	432	HOH	0	-0.053	-0.036	26.198	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	433	HOH	0	0.036	0.022	28.902	-0.099	-0.099	0.000	0.000	0.000	0.000
312	A	434	HOH	0	-0.023	-0.041	32.121	-0.094	-0.094	0.000	0.000	0.000	0.000
313	A	435	HOH	0	-0.058	-0.053	29.576	0.011	0.011	0.000	0.000	0.000	0.000
314	A	436	HOH	0	-0.031	-0.043	29.537	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	439	HOH	0	-0.055	-0.048	24.559	0.093	0.093	0.000	0.000	0.000	0.000
316	A	440	HOH	0	-0.035	-0.032	23.735	0.059	0.059	0.000	0.000	0.000	0.000
317	A	441	HOH	0	-0.011	-0.011	34.067	0.084	0.084	0.000	0.000	0.000	0.000
318	A	443	HOH	0	-0.018	-0.015	34.916	0.010	0.010	0.000	0.000	0.000	0.000
319	A	444	HOH	0	0.014	0.020	34.234	0.048	0.048	0.000	0.000	0.000	0.000
320	A	447	HOH	0	-0.049	-0.044	33.092	0.072	0.072	0.000	0.000	0.000	0.000
321	A	448	HOH	0	-0.067	-0.064	30.517	0.142	0.142	0.000	0.000	0.000	0.000
322	A	449	HOH	0	0.024	0.016	31.622	-0.060	-0.060	0.000	0.000	0.000	0.000
323	A	450	HOH	0	-0.007	-0.010	31.363	0.005	0.005	0.000	0.000	0.000	0.000
324	A	452	HOH	0	-0.039	-0.033	31.608	0.080	0.080	0.000	0.000	0.000	0.000
325	A	454	HOH	0	-0.034	-0.030	32.493	0.020	0.020	0.000	0.000	0.000	0.000
326	A	460	HOH	0	-0.066	-0.074	17.964	0.322	0.322	0.000	0.000	0.000	0.000
327	A	461	HOH	0	0.047	0.091	18.082	0.236	0.236	0.000	0.000	0.000	0.000
328	A	462	HOH	0	-0.035	-0.045	27.828	0.029	0.029	0.000	0.000	0.000	0.000
329	A	465	HOH	0	-0.027	-0.022	18.267	0.144	0.144	0.000	0.000	0.000	0.000
330	A	466	HOH	0	-0.012	-0.019	17.758	-0.107	-0.107	0.000	0.000	0.000	0.000
331	A	467	HOH	0	-0.042	-0.039	18.023	0.091	0.091	0.000	0.000	0.000	0.000
332	A	468	HOH	0	-0.033	-0.032	14.843	0.305	0.305	0.000	0.000	0.000	0.000
333	A	469	HOH	0	-0.028	-0.018	31.276	0.130	0.130	0.000	0.000	0.000	0.000
334	A	472	HOH	0	-0.014	-0.013	22.696	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	474	HOH	0	0.012	-0.017	21.905	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	475	HOH	0	-0.031	-0.046	28.301	-0.170	-0.170	0.000	0.000	0.000	0.000
337	A	479	HOH	0	0.020	0.013	27.275	0.052	0.052	0.000	0.000	0.000	0.000
338	A	480	HOH	0	-0.025	-0.046	25.618	-0.047	-0.047	0.000	0.000	0.000	0.000
339	A	481	HOH	0	0.001	0.011	28.825	-0.163	-0.163	0.000	0.000	0.000	0.000
340	A	482	HOH	0	-0.060	-0.073	33.406	-0.057	-0.057	0.000	0.000	0.000	0.000
341	A	483	HOH	0	0.023	0.013	34.451	-0.060	-0.060	0.000	0.000	0.000	0.000
342	A	484	HOH	0	-0.002	0.004	29.717	0.079	0.079	0.000	0.000	0.000	0.000
343	A	487	HOH	0	-0.052	-0.050	24.800	0.152	0.152	0.000	0.000	0.000	0.000
344	A	489	HOH	0	0.027	0.007	25.264	0.097	0.097	0.000	0.000	0.000	0.000
345	A	490	HOH	0	-0.046	-0.029	27.347	0.172	0.172	0.000	0.000	0.000	0.000
346	A	492	HOH	0	0.035	0.072	18.383	0.219	0.219	0.000	0.000	0.000	0.000
347	A	498	HOH	0	0.031	0.037	20.562	0.299	0.299	0.000	0.000	0.000	0.000
348	A	500	HOH	0	-0.046	-0.043	16.094	0.056	0.056	0.000	0.000	0.000	0.000
349	A	501	HOH	0	0.014	0.011	19.417	0.169	0.169	0.000	0.000	0.000	0.000
350	A	503	HOH	0	-0.007	-0.008	26.643	-0.101	-0.101	0.000	0.000	0.000	0.000
351	A	504	HOH	0	-0.047	-0.033	23.551	0.144	0.144	0.000	0.000	0.000	0.000
352	A	505	HOH	0	-0.038	-0.020	19.116	0.096	0.096	0.000	0.000	0.000	0.000
353	A	509	HOH	0	-0.045	-0.040	17.504	0.271	0.271	0.000	0.000	0.000	0.000
354	A	513	HOH	0	-0.068	-0.042	19.413	-0.096	-0.096	0.000	0.000	0.000	0.000
355	A	514	HOH	0	-0.040	-0.042	21.907	-0.101	-0.101	0.000	0.000	0.000	0.000
356	A	515	HOH	0	0.017	0.000	21.702	-0.072	-0.072	0.000	0.000	0.000	0.000
357	A	516	HOH	0	-0.011	0.004	6.659	-1.410	-1.410	0.000	0.000	0.000	0.000
358	A	517	HOH	0	0.030	0.014	27.785	-0.020	-0.020	0.000	0.000	0.000	0.000
359	A	518	HOH	0	0.070	0.047	22.903	0.006	0.006	0.000	0.000	0.000	0.000
360	A	520	HOH	0	-0.064	-0.046	29.814	0.054	0.054	0.000	0.000	0.000	0.000
361	A	521	HOH	0	-0.002	0.008	15.985	0.503	0.503	0.000	0.000	0.000	0.000
362	A	522	HOH	0	-0.052	-0.033	30.519	0.026	0.026	0.000	0.000	0.000	0.000
363	A	523	HOH	0	-0.023	-0.018	25.599	0.129	0.129	0.000	0.000	0.000	0.000
364	A	524	HOH	0	0.033	0.023	26.676	-0.134	-0.134	0.000	0.000	0.000	0.000
365	A	525	HOH	0	-0.041	-0.022	30.298	0.087	0.087	0.000	0.000	0.000	0.000
366	A	528	HOH	0	0.029	0.018	35.182	-0.088	-0.088	0.000	0.000	0.000	0.000
367	A	530	HOH	0	-0.031	-0.022	29.710	0.101	0.101	0.000	0.000	0.000	0.000
368	A	532	HOH	0	-0.060	-0.041	15.671	0.354	0.354	0.000	0.000	0.000	0.000
369	A	533	HOH	0	-0.001	-0.007	32.676	0.021	0.021	0.000	0.000	0.000	0.000
370	A	535	HOH	0	0.018	0.017	1.751	-17.504	-28.219	16.980	-4.095	-2.170	-0.026
371	A	538	HOH	0	-0.017	-0.020	20.485	0.045	0.045	0.000	0.000	0.000	0.000
372	A	539	HOH	0	0.018	0.014	19.938	-0.356	-0.356	0.000	0.000	0.000	0.000
373	A	543	HOH	0	0.012	0.008	19.060	0.138	0.138	0.000	0.000	0.000	0.000
374	A	548	HOH	0	-0.049	-0.042	22.132	-0.257	-0.257	0.000	0.000	0.000	0.000
375	A	550	HOH	0	-0.057	-0.058	24.557	0.088	0.088	0.000	0.000	0.000	0.000
376	A	552	HOH	0	-0.034	-0.042	27.381	0.133	0.133	0.000	0.000	0.000	0.000
377	A	555	HOH	0	-0.010	-0.013	31.824	0.096	0.096	0.000	0.000	0.000	0.000
378	A	556	HOH	0	0.025	0.016	33.514	0.010	0.010	0.000	0.000	0.000	0.000
379	A	557	HOH	0	-0.032	-0.018	35.124	0.021	0.021	0.000	0.000	0.000	0.000
380	A	563	HOH	0	0.019	0.014	22.837	0.115	0.115	0.000	0.000	0.000	0.000
381	A	565	HOH	0	-0.116	-0.112	20.037	0.124	0.124	0.000	0.000	0.000	0.000
382	A	566	HOH	0	-0.079	-0.101	19.868	0.170	0.170	0.000	0.000	0.000	0.000
383	A	570	HOH	0	-0.047	-0.029	24.517	0.126	0.126	0.000	0.000	0.000	0.000
384	A	571	HOH	0	-0.034	-0.025	16.035	-0.348	-0.348	0.000	0.000	0.000	0.000
385	A	572	HOH	0	-0.075	-0.074	6.573	-0.643	-0.643	0.000	0.000	0.000	0.000
386	A	573	HOH	0	-0.054	-0.044	13.720	-0.366	-0.366	0.000	0.000	0.000	0.000
387	A	575	HOH	0	-0.012	-0.014	26.159	0.082	0.082	0.000	0.000	0.000	0.000
388	A	580	HOH	0	-0.012	0.002	30.161	0.009	0.009	0.000	0.000	0.000	0.000
389	A	581	HOH	0	-0.029	-0.016	28.706	-0.045	-0.045	0.000	0.000	0.000	0.000
390	A	584	HOH	0	-0.052	-0.047	28.257	0.026	0.026	0.000	0.000	0.000	0.000
391	A	587	HOH	0	-0.022	-0.035	28.119	0.186	0.186	0.000	0.000	0.000	0.000
392	A	588	HOH	0	0.005	0.023	26.429	0.194	0.194	0.000	0.000	0.000	0.000
393	A	589	HOH	0	-0.045	-0.039	27.589	0.081	0.081	0.000	0.000	0.000	0.000
394	A	590	HOH	0	0.032	0.020	26.985	0.014	0.014	0.000	0.000	0.000	0.000
395	A	591	HOH	0	-0.042	-0.035	25.540	0.111	0.111	0.000	0.000	0.000	0.000
396	A	594	HOH	0	0.021	-0.034	16.291	-0.089	-0.089	0.000	0.000	0.000	0.000
397	A	595	HOH	0	-0.012	0.030	23.780	-0.073	-0.073	0.000	0.000	0.000	0.000
398	A	596	HOH	0	-0.039	-0.018	27.220	0.078	0.078	0.000	0.000	0.000	0.000
399	A	597	HOH	0	0.008	0.013	30.493	-0.082	-0.082	0.000	0.000	0.000	0.000
400	A	599	HOH	0	0.003	0.039	28.479	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	601	HOH	0	-0.033	-0.022	29.642	-0.061	-0.061	0.000	0.000	0.000	0.000
402	A	603	HOH	0	-0.035	-0.050	17.297	-0.234	-0.234	0.000	0.000	0.000	0.000
403	A	605	HOH	0	0.031	0.016	18.473	-0.123	-0.123	0.000	0.000	0.000	0.000
404	A	606	HOH	0	-0.067	-0.039	11.456	0.601	0.601	0.000	0.000	0.000	0.000
405	A	607	HOH	0	0.026	-0.002	26.694	0.069	0.069	0.000	0.000	0.000	0.000
406	A	617	HOH	0	-0.022	-0.033	22.716	0.118	0.118	0.000	0.000	0.000	0.000
407	A	623	HOH	0	-0.117	-0.097	12.396	0.233	0.233	0.000	0.000	0.000	0.000
408	A	624	HOH	0	-0.019	-0.024	7.858	0.539	0.539	0.000	0.000	0.000	0.000
409	A	625	HOH	0	0.004	0.016	22.108	-0.287	-0.287	0.000	0.000	0.000	0.000
410	A	626	HOH	0	-0.061	-0.077	25.032	-0.081	-0.081	0.000	0.000	0.000	0.000
411	A	628	HOH	0	-0.032	-0.019	27.057	0.095	0.095	0.000	0.000	0.000	0.000
412	A	629	HOH	0	0.057	0.027	13.656	0.284	0.284	0.000	0.000	0.000	0.000
413	A	630	HOH	0	0.040	0.037	37.720	-0.100	-0.100	0.000	0.000	0.000	0.000
414	B	1003	HOH	0	0.012	0.013	2.378	-6.860	-5.803	0.968	-1.048	-0.977	-0.011
415	B	1005	HOH	0	-0.038	-0.034	8.482	1.180	1.180	0.000	0.000	0.000	0.000
416	B	1018	HOH	0	0.015	0.018	20.916	0.027	0.027	0.000	0.000	0.000	0.000
417	B	1137	HOH	0	-0.020	-0.013	14.683	0.369	0.369	0.000	0.000	0.000	0.000
418	B	1250	HOH	0	-0.001	0.004	15.963	-0.030	-0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ALA)