FMO DATABASE

FMODB ID: PL769

Calculation Name: 3DGT-A-Xray33

Preferred Name:

Target Type:

Ligand Name: magnesium ion

ligand 3-letter code: MG

PDB ID: 3DGT

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L816

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	406
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4209829.221324
FMO2-HF: Nuclear repulsion	4095182.00644
FMO2-HF: Total energy	-114647.214883
FMO2-MP2: Total energy	-114972.083347

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:SER)

Summations of interaction energy for fragment #1(A:1: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.
-206.363	-202.727	37.756	-23.163	-18.226	-0.167

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

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 : 0.832

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	3	PRO	0	-0.026	0.010	3.578	-1.517	-0.205	0.012	-0.489	-0.835	-0.001
4	A	4	ALA	0	0.037	0.007	5.886	2.444	2.444	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.004	0.010	8.520	0.714	0.714	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.008	0.013	11.348	1.096	1.096	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.029	-0.008	14.834	-0.061	-0.061	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.008	0.011	17.463	0.426	0.426	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.018	0.003	14.888	0.423	0.423	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.005	0.003	15.043	-0.485	-0.485	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.000	-0.012	8.617	1.028	1.028	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.039	-0.010	13.094	1.193	1.193	0.000	0.000	0.000	0.000
13	A	13	PHE	0	-0.006	-0.009	11.150	0.937	0.937	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.009	-0.003	5.117	-1.042	-1.042	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.738	-0.829	8.410	-27.367	-27.367	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.489	-0.807	2.201	-93.315	-90.676	5.240	-4.414	-3.466	-0.043
17	A	17	PHE	0	0.246	0.114	4.857	-5.068	-4.989	-0.001	-0.006	-0.072	0.000
18	A	18	ASP	-1	-0.526	-0.704	4.134	-53.519	-53.185	-0.001	-0.103	-0.230	0.000
19	A	19	GLY	0	0.043	0.012	7.070	3.120	3.120	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.010	0.010	10.462	-1.128	-1.128	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.059	0.020	13.236	-0.105	-0.105	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.049	-0.016	14.407	1.252	1.252	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.080	-0.037	14.054	0.923	0.923	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.049	0.026	15.923	-0.816	-0.816	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.061	0.043	12.865	-0.927	-0.927	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.032	0.020	12.836	2.805	2.805	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.016	-0.001	15.011	-0.326	-0.326	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.003	0.017	16.859	0.768	0.768	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.058	-0.013	12.140	1.741	1.741	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.009	0.003	11.572	0.616	0.616	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.050	0.020	17.182	0.528	0.528	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.026	-0.022	19.063	-0.356	-0.356	0.000	0.000	0.000	0.000
33	A	33	ASH	0	-0.080	-0.078	21.989	0.663	0.663	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.043	-0.043	24.259	-0.160	-0.160	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.044	0.028	26.902	0.300	0.300	0.000	0.000	0.000	0.000
36	A	36	THR	0	0.040	0.022	28.881	-0.314	-0.314	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.020	-0.013	30.644	0.193	0.193	0.000	0.000	0.000	0.000
38	A	38	TYR	0	0.029	0.004	24.685	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.024	0.001	30.141	0.330	0.330	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.051	0.026	33.111	0.067	0.067	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.024	-0.009	32.733	0.079	0.079	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.012	-0.006	33.242	0.213	0.213	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.051	0.022	33.319	-0.266	-0.266	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.015	-0.011	32.270	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	45	TRP	0	0.017	0.006	27.185	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.001	0.013	29.628	-0.288	-0.288	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.022	-0.022	28.079	0.282	0.282	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.032	0.012	31.442	0.075	0.075	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.778	-0.799	26.593	-11.958	-11.958	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.026	-0.001	30.099	0.199	0.199	0.000	0.000	0.000	0.000
51	A	51	GLH	0	-0.074	-0.070	25.570	0.288	0.288	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.001	0.004	28.978	0.092	0.092	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.035	-0.001	22.708	-0.415	-0.415	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.001	-0.030	24.201	0.362	0.362	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.047	0.025	22.162	-0.487	-0.487	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.036	0.056	22.315	-0.441	-0.441	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.045	0.015	19.035	-0.181	-0.181	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.047	-0.035	19.850	-0.509	-0.509	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.015	0.018	20.733	0.279	0.279	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.037	0.020	16.225	-0.685	-0.685	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.011	0.003	15.744	0.432	0.432	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.008	0.030	10.383	-1.240	-1.240	0.000	0.000	0.000	0.000
63	A	63	ASH	0	-0.028	-0.064	8.487	1.772	1.772	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.030	-0.008	10.656	1.404	1.404	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.070	-0.026	7.540	0.884	0.884	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.124	0.083	4.508	-5.996	-5.903	-0.001	-0.005	-0.086	0.000
67	A	67	ASP	-1	-0.567	-0.812	5.185	-53.679	-53.592	-0.001	-0.003	-0.083	0.000
68	A	68	LEU	0	-0.009	0.020	7.589	3.805	3.805	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.024	-0.013	10.761	-0.677	-0.677	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.007	0.006	13.552	1.171	1.171	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.022	-0.026	16.436	-0.251	-0.251	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.026	0.026	19.143	0.621	0.621	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.831	0.896	20.595	14.312	14.312	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.952	0.976	25.386	9.836	9.836	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.739	-0.855	29.047	-9.620	-9.620	0.000	0.000	0.000	0.000
76	A	76	ALA	0	0.015	-0.007	31.475	0.119	0.119	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.057	-0.026	34.737	0.370	0.370	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.025	-0.005	34.031	0.188	0.188	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.076	-0.020	32.615	0.049	0.049	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.010	-0.016	25.468	-0.498	-0.498	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.017	-0.011	26.130	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.018	-0.034	21.781	-0.510	-0.510	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.010	-0.001	19.938	0.348	0.348	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.834	0.867	19.938	12.572	12.572	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.024	0.002	14.084	0.583	0.583	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.684	-0.758	18.119	-13.658	-13.658	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.002	0.003	15.104	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.012	-0.015	17.729	0.720	0.720	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.779	0.863	16.429	17.803	17.803	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.019	-0.016	20.183	-0.115	-0.115	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.781	-0.865	21.001	-14.629	-14.629	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.034	-0.005	16.055	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.041	0.004	20.564	0.305	0.305	0.000	0.000	0.000	0.000
94	A	94	PRO	0	-0.066	0.016	22.119	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.035	0.018	23.455	0.504	0.504	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.055	0.012	26.797	-0.200	-0.200	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.036	0.016	29.031	0.104	0.104	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.013	0.010	24.820	-0.147	-0.147	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.899	0.962	21.413	13.723	13.723	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.020	-0.015	17.778	-0.337	-0.337	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.802	0.897	14.832	19.514	19.514	0.000	0.000	0.000	0.000
102	A	102	VAL	0	-0.001	0.007	14.069	-0.954	-0.954	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.777	-0.855	9.591	-30.372	-30.372	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.035	0.027	9.098	-1.371	-1.371	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.871	0.957	3.084	61.159	61.526	0.005	-0.138	-0.234	0.000
106	A	106	LEU	0	0.014	-0.015	7.121	-2.502	-2.502	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.006	0.017	9.230	-0.363	-0.363	0.000	0.000	0.000	0.000
108	A	108	MET	0	-0.037	-0.025	11.523	0.807	0.807	0.000	0.000	0.000	0.000
109	A	109	PRO	0	-0.016	-0.001	15.100	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	110	ASN	0	-0.016	-0.022	16.258	1.422	1.422	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.022	-0.008	18.104	0.473	0.473	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.013	-0.010	21.837	0.053	0.053	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.022	0.015	24.497	0.243	0.243	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.795	-0.899	28.163	-9.644	-9.644	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.032	0.029	26.718	0.050	0.050	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.001	0.003	24.085	-0.300	-0.300	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.007	0.009	25.614	-0.222	-0.222	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.035	0.005	27.695	0.157	0.157	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.048	-0.048	20.750	-0.459	-0.459	0.000	0.000	0.000	0.000
120	A	120	TRP	0	0.010	-0.006	22.487	0.246	0.246	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.047	-0.010	17.192	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.041	0.005	18.248	0.406	0.406	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.018	-0.014	13.276	-0.891	-0.891	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.017	-0.018	16.594	0.425	0.425	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.005	0.023	18.508	-0.800	-0.800	0.000	0.000	0.000	0.000
126	A	126	LEU	0	0.019	0.019	20.682	0.593	0.593	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.033	0.016	23.890	-0.275	-0.275	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.013	-0.015	25.551	0.220	0.220	0.000	0.000	0.000	0.000
129	A	129	PRO	0	-0.014	-0.012	26.608	0.151	0.151	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.001	0.026	27.622	0.318	0.318	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.820	0.901	21.512	13.631	13.631	0.000	0.000	0.000	0.000
132	A	132	GLY	0	-0.015	0.001	28.413	0.190	0.190	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.022	0.006	31.518	0.404	0.404	0.000	0.000	0.000	0.000
134	A	134	TYR	0	0.023	0.005	28.618	0.045	0.045	0.000	0.000	0.000	0.000
135	A	135	GLN	0	0.006	0.024	32.359	0.061	0.061	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.012	0.002	32.270	0.094	0.094	0.000	0.000	0.000	0.000
137	A	137	TRP	0	0.006	0.030	28.456	0.111	0.111	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.020	0.018	31.507	0.336	0.336	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.039	0.010	31.702	-0.229	-0.229	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.024	-0.007	28.940	-0.034	-0.034	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.010	0.008	28.321	-0.270	-0.270	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.777	-0.839	24.435	-12.654	-12.654	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.024	-0.019	21.573	0.213	0.213	0.000	0.000	0.000	0.000
144	A	144	ASH	0	-0.049	-0.085	21.125	-0.511	-0.511	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.008	0.000	15.742	0.347	0.347	0.000	0.000	0.000	0.000
146	A	146	MET	0	-0.041	0.023	15.034	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.704	-0.828	17.807	-13.020	-13.020	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.036	-0.016	19.469	0.028	0.028	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.027	0.024	21.314	0.100	0.100	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.002	-0.004	24.118	-0.428	-0.428	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.038	0.028	21.503	0.232	0.232	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.061	-0.024	22.554	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.025	0.008	19.826	-1.425	-1.425	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.862	0.916	20.981	12.039	12.039	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.023	0.027	17.845	-0.312	-0.312	0.000	0.000	0.000	0.000
156	A	156	TRP	0	0.010	0.005	19.970	0.456	0.456	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.047	-0.015	20.357	-0.695	-0.695	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.009	-0.016	22.127	0.747	0.747	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.044	-0.001	24.462	-0.480	-0.480	0.000	0.000	0.000	0.000
160	A	160	HIS	1	0.816	0.881	26.755	11.673	11.673	0.000	0.000	0.000	0.000
161	A	169	CYS	0	-0.048	-0.037	29.284	-0.365	-0.365	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.047	0.023	32.080	0.198	0.198	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.027	-0.003	35.798	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.044	0.040	35.718	-0.098	-0.098	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.020	0.017	37.874	0.116	0.116	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.001	-0.010	38.288	0.188	0.188	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.041	0.022	37.695	-0.223	-0.223	0.000	0.000	0.000	0.000
168	A	168	PRO	0	-0.003	-0.004	36.512	-0.032	-0.032	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.008	0.018	33.464	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.758	-0.828	32.153	-10.396	-10.396	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.002	-0.019	32.771	0.393	0.393	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.008	-0.007	31.551	-0.318	-0.318	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.010	0.010	29.904	-0.427	-0.427	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.045	-0.028	29.468	0.187	0.187	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.018	-0.003	26.687	-0.494	-0.494	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.023	0.003	25.326	0.683	0.683	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.041	-0.023	23.665	-0.388	-0.388	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.027	-0.013	20.749	0.583	0.583	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.045	0.025	21.325	-0.489	-0.489	0.000	0.000	0.000	0.000
180	A	186	CYS	0	-0.049	-0.008	15.304	-1.372	-1.372	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.059	0.033	16.299	0.822	0.822	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.007	0.004	15.740	-0.224	-0.224	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.036	-0.016	14.156	0.730	0.730	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.052	0.012	17.143	-0.495	-0.495	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.044	0.030	14.696	-1.173	-1.173	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.050	-0.017	15.712	-0.707	-0.707	0.000	0.000	0.000	0.000
187	A	189	GLY	0	0.047	0.015	11.656	-0.273	-0.273	0.000	0.000	0.000	0.000
188	A	190	PHE	0	-0.079	-0.028	6.470	-0.227	-0.227	0.000	0.000	0.000	0.000
189	A	191	HIS	1	0.779	0.882	9.140	23.651	23.651	0.000	0.000	0.000	0.000
190	A	192	THR	0	0.001	0.014	8.828	-4.023	-4.023	0.000	0.000	0.000	0.000
191	A	193	TYR	0	0.025	0.027	10.386	2.464	2.464	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.008	-0.027	12.903	-1.477	-1.477	0.000	0.000	0.000	0.000
193	A	195	MET	0	0.007	0.034	14.921	1.502	1.502	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.801	-0.890	17.533	-16.320	-16.320	0.000	0.000	0.000	0.000
195	A	197	TRP	0	0.019	-0.008	19.689	0.435	0.435	0.000	0.000	0.000	0.000
196	A	198	ASP	-1	-0.801	-0.886	22.483	-12.729	-12.729	0.000	0.000	0.000	0.000
197	A	199	ARG	1	0.862	0.924	24.908	11.710	11.710	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.055	-0.041	26.811	0.447	0.447	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.011	0.008	28.716	0.334	0.334	0.000	0.000	0.000	0.000
200	A	202	SER	0	-0.036	0.004	31.245	-0.040	-0.040	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.020	-0.022	33.227	0.180	0.180	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.713	-0.823	29.103	-10.961	-10.961	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.002	-0.006	27.276	0.217	0.217	0.000	0.000	0.000	0.000
204	A	206	ILE	0	-0.002	0.006	22.664	-0.437	-0.437	0.000	0.000	0.000	0.000
205	A	207	ARG	1	0.812	0.881	21.086	13.803	13.803	0.000	0.000	0.000	0.000
206	A	208	PHE	0	0.040	0.013	19.599	-0.915	-0.915	0.000	0.000	0.000	0.000
207	A	209	SER	0	0.018	-0.016	16.930	0.205	0.205	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.029	0.014	14.585	-0.827	-0.827	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.805	-0.887	12.228	-23.331	-23.331	0.000	0.000	0.000	0.000
210	A	212	GLY	0	-0.001	0.001	13.814	0.568	0.568	0.000	0.000	0.000	0.000
211	A	213	VAL	0	-0.042	-0.018	15.835	1.223	1.223	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.022	-0.025	19.131	-0.230	-0.230	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.018	0.012	18.580	0.248	0.248	0.000	0.000	0.000	0.000
214	A	216	GLN	0	0.014	0.016	23.069	0.682	0.682	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.021	-0.025	23.961	-0.707	-0.707	0.000	0.000	0.000	0.000
216	A	218	VAL	0	-0.007	0.013	26.527	0.370	0.370	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.003	-0.033	28.423	-0.317	-0.317	0.000	0.000	0.000	0.000
218	A	220	ALA	0	0.033	0.012	31.104	0.221	0.221	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.017	0.021	32.995	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.011	0.001	31.766	-0.080	-0.080	0.000	0.000	0.000	0.000
221	A	223	MET	0	-0.026	0.013	31.683	0.084	0.084	0.000	0.000	0.000	0.000
222	A	224	ASP	-1	-0.827	-0.890	37.047	-8.089	-8.089	0.000	0.000	0.000	0.000
223	A	225	ALA	0	0.063	0.008	37.297	-0.227	-0.227	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.011	0.014	36.744	-0.240	-0.240	0.000	0.000	0.000	0.000
225	A	227	THR	0	0.002	-0.002	34.683	-0.205	-0.205	0.000	0.000	0.000	0.000
226	A	228	TRP	0	0.053	-0.005	28.207	-0.286	-0.286	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.035	-0.018	31.932	-0.367	-0.367	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.055	-0.036	32.591	-0.242	-0.242	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.015	0.017	29.808	-0.214	-0.214	0.000	0.000	0.000	0.000
230	A	232	THR	0	-0.036	-0.031	27.668	-0.475	-0.475	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.054	-0.020	28.090	-0.520	-0.520	0.000	0.000	0.000	0.000
232	A	234	HIS	1	0.775	0.891	26.690	11.601	11.601	0.000	0.000	0.000	0.000
233	A	235	GLY	0	0.046	0.029	24.214	-0.309	-0.309	0.000	0.000	0.000	0.000
234	A	236	PHE	0	0.003	0.006	21.437	0.503	0.503	0.000	0.000	0.000	0.000
235	A	237	PHE	0	0.009	0.007	19.948	-0.331	-0.331	0.000	0.000	0.000	0.000
236	A	238	VAL	0	-0.017	-0.012	14.389	0.105	0.105	0.000	0.000	0.000	0.000
237	A	239	ILE	0	-0.022	-0.003	17.747	0.077	0.077	0.000	0.000	0.000	0.000
238	A	240	LEU	0	-0.016	-0.003	11.940	-0.814	-0.814	0.000	0.000	0.000	0.000
239	A	241	ASN	0	0.021	0.005	16.525	0.291	0.291	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.015	-0.001	17.760	-0.526	-0.526	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.021	0.046	20.305	0.421	0.421	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.025	-0.011	23.891	-0.128	-0.128	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.041	0.011	26.479	0.451	0.451	0.000	0.000	0.000	0.000
244	A	246	GLY	0	0.035	0.015	28.450	-0.323	-0.323	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.011	-0.009	30.997	0.047	0.047	0.000	0.000	0.000	0.000
246	A	248	PHE	0	-0.019	0.004	24.990	0.214	0.214	0.000	0.000	0.000	0.000
247	A	249	PRO	0	0.001	-0.006	26.727	0.121	0.121	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.002	0.019	29.127	0.232	0.232	0.000	0.000	0.000	0.000
249	A	251	ALA	0	-0.033	-0.005	31.591	0.307	0.307	0.000	0.000	0.000	0.000
250	A	252	PHE	0	-0.063	-0.043	29.342	0.025	0.025	0.000	0.000	0.000	0.000
251	A	253	GLY	0	0.040	0.020	31.010	-0.203	-0.203	0.000	0.000	0.000	0.000
252	A	254	GLY	0	-0.016	0.015	32.316	0.234	0.234	0.000	0.000	0.000	0.000
253	A	255	GLY	0	0.036	0.028	30.721	-0.305	-0.305	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.005	-0.009	29.280	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.009	-0.024	30.927	0.357	0.357	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.004	-0.004	32.493	-0.214	-0.214	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.029	0.038	32.458	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	260	THR	0	-0.041	-0.007	27.124	-0.092	-0.092	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.822	-0.892	25.579	-11.834	-11.834	0.000	0.000	0.000	0.000
260	A	262	PRO	0	-0.015	0.015	24.776	-0.579	-0.579	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.026	-0.023	21.833	0.005	0.005	0.000	0.000	0.000	0.000
262	A	264	HIS	1	0.818	0.901	19.091	13.726	13.726	0.000	0.000	0.000	0.000
263	A	265	PRO	0	0.008	0.012	14.697	0.242	0.242	0.000	0.000	0.000	0.000
264	A	266	MET	0	0.013	0.022	12.912	-0.193	-0.193	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.007	-0.003	8.553	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	268	VAL	0	0.027	0.001	8.482	-1.366	-1.366	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.465	-0.745	1.715	-123.293	-126.770	16.240	-7.842	-4.921	-0.088
268	A	270	TYR	0	0.190	-0.037	3.399	-4.232	-3.709	0.018	-0.116	-0.424	0.000
269	A	271	VAL	0	0.036	0.076	5.809	3.427	3.427	0.000	0.000	0.000	0.000
270	A	272	GLN	0	-0.020	-0.016	7.864	-3.988	-3.988	0.000	0.000	0.000	0.000
271	A	273	VAL	0	-0.005	0.008	9.791	1.510	1.510	0.000	0.000	0.000	0.000
272	A	274	THR	0	0.005	0.000	11.944	0.059	0.059	0.000	0.000	0.000	0.000
273	A	275	SER	0	0.005	0.000	14.626	1.207	1.207	0.000	0.000	0.000	0.000
274	A	276	LEU	0	-0.007	0.003	17.962	-0.446	-0.446	0.000	0.000	0.000	0.000
275	A	277	SER	0	0.020	-0.011	20.451	0.629	0.629	0.000	0.000	0.000	0.000
276	A	278	PRO	0	-0.038	-0.015	23.597	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	0	NME	0	0.026	0.030	26.874	0.147	0.147	0.000	0.000	0.000	0.000
278	A	800	MG2	2	-0.122	1.163	3.379	139.939	141.737	-0.001	-1.019	-0.778	0.030
279	A	500	HOH	0	-0.023	-0.019	30.879	-0.165	-0.165	0.000	0.000	0.000	0.000
280	A	501	HOH	0	-0.010	-0.002	28.797	-0.192	-0.192	0.000	0.000	0.000	0.000
281	A	505	HOH	0	0.041	0.026	24.463	-0.185	-0.185	0.000	0.000	0.000	0.000
282	A	506	HOH	0	-0.021	-0.014	29.236	-0.125	-0.125	0.000	0.000	0.000	0.000
283	A	507	HOH	0	-0.023	-0.006	31.473	0.080	0.080	0.000	0.000	0.000	0.000
284	A	508	HOH	0	-0.055	-0.042	32.386	0.062	0.062	0.000	0.000	0.000	0.000
285	A	509	HOH	0	-0.007	-0.014	30.564	0.064	0.064	0.000	0.000	0.000	0.000
286	A	510	HOH	0	0.043	0.031	32.585	-0.035	-0.035	0.000	0.000	0.000	0.000
287	A	511	HOH	0	0.042	0.027	36.969	-0.105	-0.105	0.000	0.000	0.000	0.000
288	A	512	HOH	0	-0.023	-0.016	38.098	0.031	0.031	0.000	0.000	0.000	0.000
289	A	513	HOH	0	0.007	0.003	32.093	-0.086	-0.086	0.000	0.000	0.000	0.000
290	A	514	HOH	0	-0.013	-0.015	30.919	0.037	0.037	0.000	0.000	0.000	0.000
291	A	515	HOH	0	-0.040	-0.033	30.505	0.018	0.018	0.000	0.000	0.000	0.000
292	A	516	HOH	0	0.036	0.021	34.378	0.057	0.057	0.000	0.000	0.000	0.000
293	A	517	HOH	0	-0.024	-0.027	36.197	0.101	0.101	0.000	0.000	0.000	0.000
294	A	518	HOH	0	-0.012	-0.014	34.400	-0.045	-0.045	0.000	0.000	0.000	0.000
295	A	519	HOH	0	-0.040	-0.029	33.430	0.117	0.117	0.000	0.000	0.000	0.000
296	A	522	HOH	0	-0.033	-0.022	29.083	0.135	0.135	0.000	0.000	0.000	0.000
297	A	523	HOH	0	0.012	0.007	26.356	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	524	HOH	0	-0.011	-0.012	24.793	-0.011	-0.011	0.000	0.000	0.000	0.000
299	A	525	HOH	0	0.033	0.015	23.353	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	526	HOH	0	-0.032	-0.018	23.712	-0.180	-0.180	0.000	0.000	0.000	0.000
301	A	527	HOH	0	-0.026	-0.023	25.805	0.013	0.013	0.000	0.000	0.000	0.000
302	A	528	HOH	0	-0.013	0.002	25.457	0.183	0.183	0.000	0.000	0.000	0.000
303	A	529	HOH	0	-0.016	-0.010	25.735	0.142	0.142	0.000	0.000	0.000	0.000
304	A	530	HOH	0	-0.028	-0.018	22.361	0.161	0.161	0.000	0.000	0.000	0.000
305	A	531	HOH	0	-0.030	-0.048	17.458	-0.316	-0.316	0.000	0.000	0.000	0.000
306	A	532	HOH	0	-0.027	-0.014	13.680	0.208	0.208	0.000	0.000	0.000	0.000
307	A	533	HOH	0	-0.009	-0.013	14.675	0.207	0.207	0.000	0.000	0.000	0.000
308	A	534	HOH	0	0.006	0.013	18.531	-0.292	-0.292	0.000	0.000	0.000	0.000
309	A	535	HOH	0	0.033	0.021	12.096	0.144	0.144	0.000	0.000	0.000	0.000
310	A	536	HOH	0	-0.016	-0.016	12.872	0.433	0.433	0.000	0.000	0.000	0.000
311	A	537	HOH	0	0.013	-0.003	13.923	-0.506	-0.506	0.000	0.000	0.000	0.000
312	A	538	HOH	0	0.010	0.014	12.054	-0.174	-0.174	0.000	0.000	0.000	0.000
313	A	539	HOH	0	-0.009	-0.009	8.447	1.229	1.229	0.000	0.000	0.000	0.000
314	A	540	HOH	0	-0.015	-0.016	9.538	-0.407	-0.407	0.000	0.000	0.000	0.000
315	A	542	HOH	0	-0.026	-0.020	11.166	0.973	0.973	0.000	0.000	0.000	0.000
316	A	543	HOH	0	0.030	0.023	6.637	-0.607	-0.607	0.000	0.000	0.000	0.000
317	A	544	HOH	0	-0.024	-0.015	2.985	1.443	2.774	0.222	-0.845	-0.707	-0.007
318	A	545	HOH	0	0.022	0.014	1.989	-17.649	-19.080	5.136	-1.948	-1.756	-0.024
319	A	546	HOH	0	-0.012	0.001	3.852	-0.903	-0.844	0.000	-0.017	-0.042	0.000
320	A	547	HOH	0	-0.045	-0.036	3.897	-6.972	-6.791	0.001	-0.091	-0.091	-0.001
321	A	548	HOH	0	-0.005	-0.007	5.423	-1.108	-1.108	0.000	0.000	0.000	0.000
322	A	549	HOH	0	0.053	-0.025	2.425	-6.216	-3.703	0.916	-1.797	-1.631	0.016
323	A	550	HOH	0	-0.014	-0.008	1.778	-16.463	-20.246	9.862	-3.712	-2.367	-0.044
324	A	551	HOH	0	-0.013	-0.017	2.851	-1.264	-0.253	0.109	-0.618	-0.503	-0.005
325	A	552	HOH	0	0.037	0.022	6.645	-0.010	-0.010	0.000	0.000	0.000	0.000
326	A	554	HOH	0	-0.071	-0.060	9.773	0.409	0.409	0.000	0.000	0.000	0.000
327	A	555	HOH	0	0.007	0.005	10.218	-0.372	-0.372	0.000	0.000	0.000	0.000
328	A	556	HOH	0	0.017	0.006	13.358	-0.801	-0.801	0.000	0.000	0.000	0.000
329	A	557	HOH	0	-0.054	-0.038	13.616	0.311	0.311	0.000	0.000	0.000	0.000
330	A	558	HOH	0	-0.008	-0.010	11.166	0.785	0.785	0.000	0.000	0.000	0.000
331	A	559	HOH	0	0.003	0.004	10.981	0.912	0.912	0.000	0.000	0.000	0.000
332	A	560	HOH	0	0.030	0.017	12.521	0.154	0.154	0.000	0.000	0.000	0.000
333	A	562	HOH	0	0.024	0.006	15.742	0.005	0.005	0.000	0.000	0.000	0.000
334	A	563	HOH	0	-0.028	-0.021	16.642	0.174	0.174	0.000	0.000	0.000	0.000
335	A	564	HOH	0	-0.037	-0.026	19.383	0.257	0.257	0.000	0.000	0.000	0.000
336	A	565	HOH	0	-0.030	-0.021	14.841	0.450	0.450	0.000	0.000	0.000	0.000
337	A	566	HOH	0	-0.018	-0.018	20.788	0.218	0.218	0.000	0.000	0.000	0.000
338	A	568	HOH	0	-0.055	-0.051	18.117	0.383	0.383	0.000	0.000	0.000	0.000
339	A	569	HOH	0	0.005	0.000	20.480	-0.360	-0.360	0.000	0.000	0.000	0.000
340	A	570	HOH	0	-0.012	-0.014	17.804	-0.371	-0.371	0.000	0.000	0.000	0.000
341	A	571	HOH	0	0.007	0.018	17.044	0.254	0.254	0.000	0.000	0.000	0.000
342	A	572	HOH	0	-0.043	-0.030	17.715	-0.215	-0.215	0.000	0.000	0.000	0.000
343	A	573	HOH	0	-0.005	-0.007	19.729	0.016	0.016	0.000	0.000	0.000	0.000
344	A	574	HOH	0	0.019	0.013	17.495	0.461	0.461	0.000	0.000	0.000	0.000
345	A	575	HOH	0	-0.001	-0.008	15.269	0.620	0.620	0.000	0.000	0.000	0.000
346	A	576	HOH	0	0.020	0.018	13.498	0.781	0.781	0.000	0.000	0.000	0.000
347	A	577	HOH	0	0.001	0.001	15.200	0.287	0.287	0.000	0.000	0.000	0.000
348	A	578	HOH	0	0.020	0.017	22.331	0.132	0.132	0.000	0.000	0.000	0.000
349	A	579	HOH	0	-0.025	-0.024	26.472	0.098	0.098	0.000	0.000	0.000	0.000
350	A	580	HOH	0	0.028	0.022	30.894	-0.163	-0.163	0.000	0.000	0.000	0.000
351	A	581	HOH	0	-0.020	-0.007	33.427	-0.131	-0.131	0.000	0.000	0.000	0.000
352	A	582	HOH	0	-0.001	-0.005	29.392	-0.125	-0.125	0.000	0.000	0.000	0.000
353	A	583	HOH	0	-0.038	-0.030	30.462	0.150	0.150	0.000	0.000	0.000	0.000
354	A	585	HOH	0	-0.029	-0.031	32.263	0.071	0.071	0.000	0.000	0.000	0.000
355	A	587	HOH	0	0.007	0.006	31.348	0.090	0.090	0.000	0.000	0.000	0.000
356	A	589	HOH	0	-0.033	-0.023	31.534	-0.043	-0.043	0.000	0.000	0.000	0.000
357	A	590	HOH	0	-0.050	-0.033	35.455	0.112	0.112	0.000	0.000	0.000	0.000
358	A	591	HOH	0	-0.001	-0.001	25.229	0.144	0.144	0.000	0.000	0.000	0.000
359	A	592	HOH	0	0.018	0.012	24.091	-0.051	-0.051	0.000	0.000	0.000	0.000
360	A	593	HOH	0	-0.034	-0.026	20.865	0.126	0.126	0.000	0.000	0.000	0.000
361	A	594	HOH	0	0.011	-0.003	19.276	-0.211	-0.211	0.000	0.000	0.000	0.000
362	A	595	HOH	0	-0.025	-0.024	21.238	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	596	HOH	0	-0.012	-0.036	12.103	0.446	0.446	0.000	0.000	0.000	0.000
364	A	597	HOH	0	0.004	0.002	11.655	0.343	0.343	0.000	0.000	0.000	0.000
365	A	598	HOH	0	-0.010	-0.007	19.863	0.194	0.194	0.000	0.000	0.000	0.000
366	A	600	HOH	0	0.036	0.022	27.435	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	601	HOH	0	0.023	0.022	26.556	-0.043	-0.043	0.000	0.000	0.000	0.000
368	A	602	HOH	0	-0.016	-0.008	35.800	-0.119	-0.119	0.000	0.000	0.000	0.000
369	A	603	HOH	0	-0.038	-0.037	36.508	0.033	0.033	0.000	0.000	0.000	0.000
370	A	604	HOH	0	0.023	0.005	35.525	0.048	0.048	0.000	0.000	0.000	0.000
371	A	605	HOH	0	-0.003	-0.011	33.455	0.086	0.086	0.000	0.000	0.000	0.000
372	A	606	HOH	0	-0.009	-0.002	35.732	0.037	0.037	0.000	0.000	0.000	0.000
373	A	607	HOH	0	-0.043	-0.049	36.923	0.109	0.109	0.000	0.000	0.000	0.000
374	A	608	HOH	0	0.013	0.016	35.375	-0.011	-0.011	0.000	0.000	0.000	0.000
375	A	610	HOH	0	-0.002	-0.002	37.101	-0.055	-0.055	0.000	0.000	0.000	0.000
376	A	611	HOH	0	0.009	0.007	35.293	-0.069	-0.069	0.000	0.000	0.000	0.000
377	A	612	HOH	0	-0.032	-0.039	33.425	-0.130	-0.130	0.000	0.000	0.000	0.000
378	A	613	HOH	0	-0.004	-0.005	32.514	-0.028	-0.028	0.000	0.000	0.000	0.000
379	A	615	HOH	0	-0.005	-0.011	30.907	-0.086	-0.086	0.000	0.000	0.000	0.000
380	A	616	HOH	0	0.021	0.012	27.388	-0.057	-0.057	0.000	0.000	0.000	0.000
381	A	619	HOH	0	-0.026	-0.025	36.327	0.004	0.004	0.000	0.000	0.000	0.000
382	A	621	HOH	0	-0.041	-0.033	40.290	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	622	HOH	0	-0.016	-0.019	37.227	0.029	0.029	0.000	0.000	0.000	0.000
384	A	624	HOH	0	0.028	0.016	38.167	-0.103	-0.103	0.000	0.000	0.000	0.000
385	A	625	HOH	0	-0.063	-0.041	36.533	0.060	0.060	0.000	0.000	0.000	0.000
386	A	626	HOH	0	-0.016	-0.009	36.170	0.091	0.091	0.000	0.000	0.000	0.000
387	A	627	HOH	0	-0.034	-0.019	38.027	0.021	0.021	0.000	0.000	0.000	0.000
388	A	629	HOH	0	0.037	0.024	27.048	0.019	0.019	0.000	0.000	0.000	0.000
389	A	630	HOH	0	-0.006	-0.010	22.181	0.012	0.012	0.000	0.000	0.000	0.000
390	A	631	HOH	0	0.035	0.016	20.444	-0.301	-0.301	0.000	0.000	0.000	0.000
391	A	632	HOH	0	0.027	0.018	30.136	-0.095	-0.095	0.000	0.000	0.000	0.000
392	A	635	HOH	0	-0.032	-0.020	29.974	-0.022	-0.022	0.000	0.000	0.000	0.000
393	A	636	HOH	0	-0.067	-0.054	30.785	0.140	0.140	0.000	0.000	0.000	0.000
394	A	637	HOH	0	-0.011	-0.016	28.495	-0.196	-0.196	0.000	0.000	0.000	0.000
395	A	638	HOH	0	-0.025	-0.018	24.978	-0.144	-0.144	0.000	0.000	0.000	0.000
396	A	639	HOH	0	-0.063	-0.039	28.251	0.135	0.135	0.000	0.000	0.000	0.000
397	A	640	HOH	0	0.016	0.008	19.598	0.377	0.377	0.000	0.000	0.000	0.000
398	A	641	HOH	0	-0.056	-0.043	6.793	0.630	0.630	0.000	0.000	0.000	0.000
399	A	642	HOH	0	-0.028	-0.027	7.153	-0.856	-0.856	0.000	0.000	0.000	0.000
400	A	643	HOH	0	-0.008	-0.009	8.813	-0.381	-0.381	0.000	0.000	0.000	0.000
401	A	644	HOH	0	0.038	0.024	13.097	0.053	0.053	0.000	0.000	0.000	0.000
402	A	645	HOH	0	-0.008	-0.012	21.877	-0.308	-0.308	0.000	0.000	0.000	0.000
403	A	646	HOH	0	-0.024	-0.015	24.452	-0.184	-0.184	0.000	0.000	0.000	0.000
404	A	647	HOH	0	0.014	0.010	24.920	0.171	0.171	0.000	0.000	0.000	0.000
405	A	648	HOH	0	-0.031	-0.027	26.651	-0.075	-0.075	0.000	0.000	0.000	0.000
406	A	649	HOH	0	-0.037	-0.023	31.806	0.080	0.080	0.000	0.000	0.000	0.000

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