FMO DATABASE

FMODB ID: P98Q2

Calculation Name: 1GCU-A-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GCU

Chain ID: A

ChEMBL ID:

UniProt ID: P46844

Base Structure: X-ray

Registration Date: 2018-06-04

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	460
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5047912.306116
FMO2-HF: Nuclear repulsion	4919164.398173
FMO2-HF: Total energy	-128747.907943
FMO2-MP2: Total energy	-129120.692037

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:MET)

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

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.
-141.182	-139.507	32.167	-16.167	-17.679	-0.154

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.736 / q_NPA : 0.853

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	ALA	0	-0.010	-0.010	3.775	1.190	3.037	-0.027	-0.808	-1.013	-0.002
4	A	4	GLU	-1	-0.924	-0.923	6.071	-21.629	-21.629	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.007	-0.011	7.340	-2.745	-2.745	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.880	0.949	4.951	37.635	37.635	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.955	0.949	8.690	25.104	25.104	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.863	0.958	10.303	23.205	23.205	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.031	0.023	9.391	-2.288	-2.288	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.027	0.007	8.475	0.819	0.819	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.015	-0.012	9.500	0.797	0.797	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.018	0.019	12.019	-0.570	-0.570	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.005	-0.002	13.640	0.974	0.974	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.008	0.010	17.013	-0.116	-0.116	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.021	0.003	19.271	0.739	0.739	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.002	-0.013	21.442	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.012	0.001	24.166	0.364	0.364	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.946	0.936	27.118	9.110	9.110	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.034	0.023	26.387	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.104	0.034	23.005	-0.266	-0.266	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.016	-0.007	22.844	-0.523	-0.523	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.028	0.009	24.955	-0.097	-0.097	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.794	0.878	20.875	12.463	12.463	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.046	0.030	18.698	-0.418	-0.418	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.810	0.894	21.270	10.793	10.793	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.719	-0.863	23.216	-11.984	-11.984	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.021	0.012	16.469	-0.061	-0.061	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.831	0.930	19.352	13.326	13.326	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.894	-0.925	21.295	-11.641	-11.641	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.049	0.006	21.668	-0.597	-0.597	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.968	0.978	21.159	11.137	11.137	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.039	-0.005	20.488	-0.653	-0.653	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.011	0.010	17.511	-0.882	-0.882	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.054	-0.032	16.457	-1.138	-1.138	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.006	-0.005	15.532	-0.615	-0.615	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.010	0.025	13.646	-1.147	-1.147	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.049	0.045	9.175	0.567	0.567	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.029	0.022	12.031	-1.152	-1.152	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.032	-0.002	7.870	-1.205	-1.205	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.049	0.003	11.079	-0.525	-0.525	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.039	-0.008	13.610	0.751	0.751	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.034	0.025	16.038	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.014	-0.019	18.554	0.849	0.849	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.989	0.993	22.330	11.326	11.326	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.893	0.956	25.296	11.740	11.740	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.875	-0.940	23.295	-13.992	-13.992	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.052	-0.052	22.445	0.521	0.521	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.074	0.069	20.742	0.163	0.163	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.035	-0.039	17.969	-1.101	-1.101	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.079	-0.021	18.791	1.021	1.021	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.780	-0.848	18.245	-15.551	-15.551	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.896	-0.963	16.076	-16.269	-16.269	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.055	0.015	13.347	-1.220	-1.220	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.959	0.966	13.966	18.838	18.838	0.000	0.000	0.000	0.000
55	A	55	GLN	0	0.017	0.020	14.981	-0.613	-0.613	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.026	-0.009	12.168	-0.439	-0.439	0.000	0.000	0.000	0.000
57	A	57	SER	0	0.069	0.039	15.561	0.948	0.948	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.029	0.015	15.293	-0.954	-0.954	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.841	-0.884	15.161	-16.412	-16.412	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.837	-0.868	12.010	-22.841	-22.841	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.011	-0.020	10.813	-2.336	-2.336	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.049	-0.019	10.722	-1.322	-1.322	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.970	0.987	10.029	18.881	18.881	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.015	0.025	6.589	-3.638	-3.638	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.015	-0.002	2.808	1.584	2.297	1.034	-0.344	-1.403	0.001
66	A	66	GLU	-1	-0.747	-0.836	1.660	-129.237	-134.411	25.996	-10.729	-10.093	-0.120
67	A	67	ILE	0	-0.060	-0.006	4.113	2.551	2.227	0.028	0.413	-0.118	0.000
68	A	68	ASP	-1	-0.795	-0.872	5.987	-31.572	-31.572	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.016	0.001	8.214	1.952	1.952	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.006	0.007	11.932	-0.734	-0.734	0.000	0.000	0.000	0.000
71	A	71	TYR	0	-0.048	-0.028	14.626	0.633	0.633	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.012	-0.016	17.923	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.014	-0.011	20.622	0.402	0.402	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.049	-0.021	23.616	0.301	0.301	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.827	-0.890	25.187	-9.595	-9.595	0.000	0.000	0.000	0.000
76	A	76	SER	0	0.078	-0.009	27.732	-0.319	-0.319	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.017	0.037	28.735	-0.262	-0.262	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.051	-0.020	25.630	-0.219	-0.219	0.000	0.000	0.000	0.000
79	A	79	HIS	1	0.801	0.896	24.196	10.688	10.688	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.724	-0.827	23.356	-10.539	-10.539	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.855	-0.895	23.325	-12.845	-12.845	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.017	-0.004	19.811	-0.373	-0.373	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.012	-0.001	18.820	-0.789	-0.789	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.784	0.858	18.615	10.735	10.735	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.002	-0.007	17.732	-1.178	-1.178	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.048	-0.002	13.029	-0.802	-0.802	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.020	0.023	13.704	-0.932	-0.932	0.000	0.000	0.000	0.000
88	A	88	GLN	0	0.003	-0.005	14.774	-0.652	-0.652	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.040	-0.011	11.603	-0.402	-0.402	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.004	0.004	10.311	-1.597	-1.597	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.747	0.874	8.112	24.840	24.840	0.000	0.000	0.000	0.000
92	A	92	HIS	0	0.032	0.017	11.133	2.031	2.031	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.045	-0.030	13.733	-0.545	-0.545	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.019	0.037	16.702	0.581	0.581	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.026	-0.020	19.413	-0.327	-0.327	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.723	-0.841	22.318	-11.838	-11.838	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.101	0.005	25.685	0.288	0.288	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.006	-0.012	28.602	0.040	0.040	0.000	0.000	0.000	0.000
99	A	99	MET	0	0.036	-0.001	24.597	-0.143	-0.143	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.032	-0.020	26.238	-0.217	-0.217	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.034	-0.011	28.867	0.194	0.194	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.042	0.016	31.452	0.337	0.337	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.055	0.034	31.354	-0.283	-0.283	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.054	0.024	31.616	-0.181	-0.181	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.038	0.024	28.381	-0.204	-0.204	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.007	0.003	27.240	-0.389	-0.389	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.006	0.007	26.925	-0.198	-0.198	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.701	-0.804	25.027	-11.044	-11.044	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.005	0.000	22.214	-0.445	-0.445	0.000	0.000	0.000	0.000
110	A	110	TRP	0	0.044	-0.003	22.262	-0.478	-0.478	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.930	-0.948	23.183	-10.022	-10.022	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.002	0.004	18.904	-0.323	-0.323	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.005	-0.014	18.371	-0.597	-0.597	0.000	0.000	0.000	0.000
114	A	114	ALA	0	0.006	0.005	18.341	-0.512	-0.512	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.022	-0.006	19.345	-0.630	-0.630	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.837	0.929	13.958	16.073	16.073	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.029	0.035	14.509	-0.965	-0.965	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.796	0.916	9.780	18.762	18.762	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.067	0.039	15.372	0.988	0.988	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.007	0.009	17.045	-0.537	-0.537	0.000	0.000	0.000	0.000
121	A	121	HIS	0	-0.011	-0.007	19.803	0.399	0.399	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.655	-0.766	21.944	-10.139	-10.139	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.776	-0.895	24.635	-10.165	-10.165	0.000	0.000	0.000	0.000
124	A	124	HIS	1	0.745	0.822	26.076	9.867	9.867	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.010	-0.001	28.470	0.207	0.207	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.826	-0.911	30.821	-8.880	-8.880	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.032	-0.012	32.211	0.280	0.280	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.004	0.010	28.708	0.036	0.036	0.000	0.000	0.000	0.000
129	A	129	MET	0	-0.102	-0.024	33.414	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.775	-0.865	36.443	-8.219	-8.219	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.763	-0.830	39.091	-7.473	-7.473	0.000	0.000	0.000	0.000
132	A	132	PHE	0	0.014	0.006	37.363	0.152	0.152	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.774	-0.897	37.124	-7.821	-7.821	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.004	0.001	39.916	0.103	0.103	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.023	0.001	42.732	0.145	0.145	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.844	0.915	38.706	7.721	7.721	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.899	0.968	39.566	7.500	7.500	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.870	-0.927	44.789	-6.058	-6.058	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.041	-0.021	44.881	0.147	0.147	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.017	-0.003	44.721	0.061	0.061	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.018	-0.017	47.308	0.105	0.105	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.835	0.944	49.935	6.096	6.096	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.801	-0.894	50.551	-5.965	-5.965	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.049	-0.033	48.963	0.104	0.104	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.007	0.006	51.890	0.037	0.037	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.944	0.966	53.248	5.424	5.424	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.025	0.011	50.526	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.023	0.015	49.584	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.004	0.002	42.277	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.866	0.915	46.520	6.046	6.046	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.043	-0.024	40.539	-0.107	-0.107	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.014	0.009	44.717	0.044	0.044	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.041	-0.034	41.966	-0.125	-0.125	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.037	0.045	41.798	0.100	0.100	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.013	-0.006	42.573	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.059	-0.032	36.327	-0.167	-0.167	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.845	-0.922	37.581	-8.138	-8.138	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.830	-0.886	37.352	-7.626	-7.626	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.986	-0.996	36.736	-8.302	-8.302	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.777	0.889	32.805	8.722	8.722	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.067	-0.047	31.854	-0.359	-0.359	0.000	0.000	0.000	0.000
162	A	162	GLY	0	0.059	0.036	34.247	-0.074	-0.074	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.061	0.021	35.779	0.146	0.146	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.060	0.013	38.118	-0.170	-0.170	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.026	0.010	39.522	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.036	0.012	33.662	-0.123	-0.123	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.016	0.027	34.800	-0.133	-0.133	0.000	0.000	0.000	0.000
168	A	168	GLY	0	-0.022	-0.009	35.803	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.026	0.029	33.107	0.144	0.144	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.004	0.003	34.417	0.087	0.087	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.770	0.865	35.801	7.835	7.835	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.027	0.030	38.106	0.115	0.115	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.020	-0.012	33.544	0.010	0.010	0.000	0.000	0.000	0.000
174	A	174	TRP	0	-0.022	-0.027	36.824	0.128	0.128	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.002	0.005	39.091	0.083	0.083	0.000	0.000	0.000	0.000
176	A	176	VAL	0	0.043	0.030	37.624	0.083	0.083	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.070	-0.005	36.618	0.051	0.051	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.032	-0.008	38.438	0.056	0.056	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.010	0.000	41.900	0.123	0.123	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.059	0.051	41.152	0.159	0.159	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.824	-0.887	37.996	-7.606	-7.606	0.000	0.000	0.000	0.000
182	A	182	LEU	0	0.001	0.011	41.579	0.194	0.194	0.000	0.000	0.000	0.000
183	A	183	SER	0	0.023	0.023	43.485	-0.152	-0.152	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.016	-0.012	43.900	0.051	0.051	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.063	-0.013	46.419	0.083	0.083	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.030	-0.032	49.494	0.087	0.087	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.022	0.008	46.930	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.003	0.012	48.897	0.101	0.101	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.016	-0.013	45.827	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.877	-0.920	49.266	-5.624	-5.624	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.920	-0.990	47.385	-6.588	-6.588	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.922	0.984	50.849	5.577	5.577	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.993	0.973	46.790	6.476	6.476	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.937	-0.950	51.189	-5.734	-5.734	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.917	-0.942	53.175	-5.685	-5.685	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.025	-0.010	46.757	-0.254	-0.254	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.012	-0.037	48.343	-0.120	-0.120	0.000	0.000	0.000	0.000
198	A	198	MET	0	-0.001	0.021	43.597	0.042	0.042	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.979	0.988	48.055	5.802	5.802	0.000	0.000	0.000	0.000
200	A	200	MET	0	0.017	0.033	42.264	0.051	0.051	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.034	-0.021	47.260	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.002	-0.005	44.459	0.047	0.047	0.000	0.000	0.000	0.000
203	A	203	GLN	0	-0.005	0.003	47.753	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.018	-0.009	43.934	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.832	-0.922	47.791	-5.656	-5.656	0.000	0.000	0.000	0.000
206	A	206	THR	0	-0.013	-0.003	46.769	-0.119	-0.119	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.007	-0.022	45.372	0.160	0.160	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.108	-0.054	48.270	0.130	0.130	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.895	0.948	51.018	5.788	5.788	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.042	0.055	51.381	0.100	0.100	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.040	-0.028	50.879	-0.100	-0.100	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.010	0.005	45.752	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	213	SER	0	-0.029	-0.018	49.511	0.046	0.046	0.000	0.000	0.000	0.000
214	A	214	TRP	0	-0.058	-0.033	39.728	-0.034	-0.034	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.015	-0.003	46.478	0.043	0.043	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.746	-0.822	41.623	-7.520	-7.520	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.821	-0.904	44.907	-6.028	-6.028	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.811	0.877	40.097	7.424	7.424	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.079	0.035	46.038	0.118	0.118	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.035	-0.026	47.399	-0.098	-0.098	0.000	0.000	0.000	0.000
221	A	221	GLY	0	0.013	0.017	48.448	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.037	0.004	47.924	0.086	0.086	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.954	0.997	47.407	6.177	6.177	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.946	0.959	37.584	7.945	7.945	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.042	-0.026	44.711	0.122	0.122	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.914	0.977	39.041	7.457	7.457	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.032	-0.008	45.523	0.091	0.091	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.019	-0.004	45.848	-0.082	-0.082	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.036	-0.006	48.698	0.095	0.095	0.000	0.000	0.000	0.000
230	A	230	PHE	0	0.010	-0.001	45.422	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	231	GLN	0	0.022	0.002	51.528	0.073	0.073	0.000	0.000	0.000	0.000
232	A	232	PHE	0	0.043	-0.001	49.453	-0.069	-0.069	0.000	0.000	0.000	0.000
233	A	233	THR	0	-0.019	0.002	54.953	0.070	0.070	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.060	-0.055	56.041	0.080	0.080	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.045	0.026	56.677	-0.058	-0.058	0.000	0.000	0.000	0.000
236	A	236	SER	0	-0.040	-0.021	55.179	-0.052	-0.052	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.029	-0.001	49.044	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.870	-0.933	51.643	-5.930	-5.930	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.925	-0.932	51.052	-5.906	-5.906	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.032	0.011	44.865	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.026	0.017	44.851	0.032	0.032	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.004	0.005	45.544	-0.185	-0.185	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.011	0.000	40.351	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.024	0.024	41.201	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.000	-0.017	34.855	-0.139	-0.139	0.000	0.000	0.000	0.000
246	A	246	ASN	0	0.037	0.018	34.032	-0.171	-0.171	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.851	0.910	31.872	8.725	8.725	0.000	0.000	0.000	0.000
248	A	248	ASN	0	0.061	0.030	29.443	-0.607	-0.607	0.000	0.000	0.000	0.000
249	A	249	ILE	0	-0.028	-0.007	29.246	-0.168	-0.168	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.037	0.012	25.625	0.050	0.050	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.012	0.020	23.696	-0.342	-0.342	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.937	0.989	24.910	9.470	9.470	0.000	0.000	0.000	0.000
253	A	253	ASP	-1	-0.705	-0.840	24.030	-11.927	-11.927	0.000	0.000	0.000	0.000
254	A	254	GLN	0	0.004	0.001	19.816	-0.697	-0.697	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.854	-0.901	21.008	-12.645	-12.645	0.000	0.000	0.000	0.000
256	A	256	ILE	0	0.040	0.031	22.408	-0.225	-0.225	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.034	0.006	15.659	-0.200	-0.200	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.009	-0.008	17.234	-0.519	-0.519	0.000	0.000	0.000	0.000
259	A	259	GLN	0	-0.016	-0.018	18.317	-0.303	-0.303	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.780	0.881	19.583	11.718	11.718	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.048	-0.013	13.530	-0.277	-0.277	0.000	0.000	0.000	0.000
262	A	262	LEU	0	-0.096	-0.037	15.216	-0.761	-0.761	0.000	0.000	0.000	0.000
263	A	263	ASP	-1	-0.915	-0.953	17.210	-12.945	-12.945	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.088	-0.055	19.416	0.559	0.559	0.000	0.000	0.000	0.000
265	A	265	VAL	0	-0.012	0.011	22.485	0.401	0.401	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.047	0.026	24.388	-0.134	-0.134	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.068	0.022	26.339	-0.051	-0.051	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.907	-0.948	27.252	-8.343	-8.343	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.785	-0.896	28.290	-9.283	-9.283	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.049	-0.009	22.705	0.060	0.060	0.000	0.000	0.000	0.000
271	A	271	ALA	0	0.006	-0.002	26.764	0.037	0.037	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.054	0.031	29.368	0.176	0.176	0.000	0.000	0.000	0.000
273	A	273	GLU	-1	-0.704	-0.812	26.603	-10.502	-10.502	0.000	0.000	0.000	0.000
274	A	274	LYS	1	0.915	0.967	26.193	9.879	9.879	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.924	0.982	28.930	7.932	7.932	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.875	0.933	30.457	9.301	9.301	0.000	0.000	0.000	0.000
277	A	277	ILE	0	-0.084	-0.028	27.277	0.145	0.145	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.025	-0.012	29.967	0.015	0.015	0.000	0.000	0.000	0.000
279	A	279	HIS	0	0.025	0.034	32.502	0.245	0.245	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.002	0.006	34.311	0.234	0.234	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.003	-0.005	29.767	0.141	0.141	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.026	0.013	34.438	0.082	0.082	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.010	0.010	37.018	0.180	0.180	0.000	0.000	0.000	0.000
284	A	284	ALA	0	-0.024	-0.012	36.546	0.169	0.169	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.017	-0.015	36.679	0.077	0.077	0.000	0.000	0.000	0.000
286	A	286	ASP	-1	-0.737	-0.834	38.569	-7.022	-7.022	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.023	-0.012	41.433	0.188	0.188	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.003	0.010	38.890	0.007	0.007	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.919	0.978	40.082	7.380	7.380	0.000	0.000	0.000	0.000
290	A	290	LEU	0	0.002	0.008	44.330	0.164	0.164	0.000	0.000	0.000	0.000
291	A	291	CYS	0	-0.075	-0.019	45.664	0.154	0.154	0.000	0.000	0.000	0.000
292	A	292	HIS	1	0.870	0.955	46.814	6.144	6.144	0.000	0.000	0.000	0.000
293	A	0	NME	0	0.051	0.036	46.512	0.130	0.130	0.000	0.000	0.000	0.000
294	A	296	HOH	0	0.027	0.010	37.931	0.052	0.052	0.000	0.000	0.000	0.000
295	A	298	HOH	0	-0.024	-0.033	41.792	0.054	0.054	0.000	0.000	0.000	0.000
296	A	299	HOH	0	-0.055	-0.045	43.059	-0.052	-0.052	0.000	0.000	0.000	0.000
297	A	300	HOH	0	-0.001	-0.010	32.471	-0.035	-0.035	0.000	0.000	0.000	0.000
298	A	301	HOH	0	-0.023	-0.022	44.731	0.064	0.064	0.000	0.000	0.000	0.000
299	A	302	HOH	0	0.060	0.045	44.837	-0.021	-0.021	0.000	0.000	0.000	0.000
300	A	303	HOH	0	-0.023	-0.020	22.750	0.057	0.057	0.000	0.000	0.000	0.000
301	A	304	HOH	0	-0.003	-0.016	20.579	0.276	0.276	0.000	0.000	0.000	0.000
302	A	305	HOH	0	0.008	0.006	30.751	0.088	0.088	0.000	0.000	0.000	0.000
303	A	306	HOH	0	-0.033	-0.020	9.082	0.719	0.719	0.000	0.000	0.000	0.000
304	A	307	HOH	0	-0.039	-0.035	25.097	-0.162	-0.162	0.000	0.000	0.000	0.000
305	A	308	HOH	0	-0.017	-0.012	42.535	-0.049	-0.049	0.000	0.000	0.000	0.000
306	A	309	HOH	0	-0.032	-0.025	38.243	0.008	0.008	0.000	0.000	0.000	0.000
307	A	310	HOH	0	-0.033	-0.029	27.188	0.103	0.103	0.000	0.000	0.000	0.000
308	A	311	HOH	0	-0.011	-0.008	24.925	-0.158	-0.158	0.000	0.000	0.000	0.000
309	A	312	HOH	0	-0.016	-0.014	38.213	-0.085	-0.085	0.000	0.000	0.000	0.000
310	A	313	HOH	0	-0.002	-0.006	22.405	-0.025	-0.025	0.000	0.000	0.000	0.000
311	A	314	HOH	0	0.030	0.004	29.529	-0.024	-0.024	0.000	0.000	0.000	0.000
312	A	315	HOH	0	0.017	0.020	39.600	0.002	0.002	0.000	0.000	0.000	0.000
313	A	316	HOH	0	-0.011	-0.003	28.269	-0.166	-0.166	0.000	0.000	0.000	0.000
314	A	317	HOH	0	-0.049	-0.039	34.678	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	318	HOH	0	-0.018	-0.014	50.895	-0.053	-0.053	0.000	0.000	0.000	0.000
316	A	319	HOH	0	-0.057	-0.036	34.817	-0.066	-0.066	0.000	0.000	0.000	0.000
317	A	320	HOH	0	-0.014	-0.024	38.825	0.061	0.061	0.000	0.000	0.000	0.000
318	A	321	HOH	0	-0.001	-0.013	27.280	-0.164	-0.164	0.000	0.000	0.000	0.000
319	A	322	HOH	0	0.010	0.003	18.911	0.242	0.242	0.000	0.000	0.000	0.000
320	A	323	HOH	0	-0.038	-0.023	29.341	0.073	0.073	0.000	0.000	0.000	0.000
321	A	324	HOH	0	0.036	0.027	38.625	-0.039	-0.039	0.000	0.000	0.000	0.000
322	A	325	HOH	0	-0.010	-0.017	2.473	-8.499	-7.096	1.349	-1.436	-1.316	-0.010
323	A	326	HOH	0	-0.020	-0.009	27.909	-0.087	-0.087	0.000	0.000	0.000	0.000
324	A	327	HOH	0	-0.002	-0.005	50.694	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	328	HOH	0	-0.038	-0.031	30.981	-0.034	-0.034	0.000	0.000	0.000	0.000
326	A	329	HOH	0	-0.005	-0.017	49.810	0.020	0.020	0.000	0.000	0.000	0.000
327	A	330	HOH	0	-0.010	-0.011	21.617	0.138	0.138	0.000	0.000	0.000	0.000
328	A	331	HOH	0	0.003	0.007	24.102	0.133	0.133	0.000	0.000	0.000	0.000
329	A	333	HOH	0	-0.025	-0.020	44.923	0.019	0.019	0.000	0.000	0.000	0.000
330	A	334	HOH	0	-0.060	-0.038	4.216	2.723	2.877	-0.001	-0.075	-0.079	0.000
331	A	336	HOH	0	0.013	0.003	38.426	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	337	HOH	0	-0.078	-0.089	19.283	-0.350	-0.350	0.000	0.000	0.000	0.000
333	A	338	HOH	0	0.048	0.031	36.048	-0.068	-0.068	0.000	0.000	0.000	0.000
334	A	339	HOH	0	-0.020	-0.019	19.520	0.010	0.010	0.000	0.000	0.000	0.000
335	A	340	HOH	0	-0.024	-0.017	8.737	0.158	0.158	0.000	0.000	0.000	0.000
336	A	342	HOH	0	-0.048	-0.027	12.899	0.379	0.379	0.000	0.000	0.000	0.000
337	A	343	HOH	0	-0.004	-0.003	24.509	-0.105	-0.105	0.000	0.000	0.000	0.000
338	A	344	HOH	0	-0.015	-0.007	35.746	-0.010	-0.010	0.000	0.000	0.000	0.000
339	A	345	HOH	0	0.009	-0.010	41.661	-0.007	-0.007	0.000	0.000	0.000	0.000
340	A	346	HOH	0	-0.025	-0.023	26.861	-0.093	-0.093	0.000	0.000	0.000	0.000
341	A	347	HOH	0	-0.062	-0.048	19.117	0.079	0.079	0.000	0.000	0.000	0.000
342	A	349	HOH	0	-0.002	-0.008	37.544	-0.062	-0.062	0.000	0.000	0.000	0.000
343	A	351	HOH	0	0.010	-0.004	36.365	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	352	HOH	0	-0.030	-0.024	25.879	0.032	0.032	0.000	0.000	0.000	0.000
345	A	353	HOH	0	-0.040	-0.030	39.198	0.008	0.008	0.000	0.000	0.000	0.000
346	A	354	HOH	0	0.014	0.016	15.643	-0.607	-0.607	0.000	0.000	0.000	0.000
347	A	355	HOH	0	-0.019	-0.026	43.191	0.031	0.031	0.000	0.000	0.000	0.000
348	A	356	HOH	0	0.035	0.020	31.050	-0.111	-0.111	0.000	0.000	0.000	0.000
349	A	357	HOH	0	-0.044	-0.034	34.058	0.048	0.048	0.000	0.000	0.000	0.000
350	A	358	HOH	0	-0.057	-0.053	27.061	0.109	0.109	0.000	0.000	0.000	0.000
351	A	359	HOH	0	-0.053	-0.044	40.285	-0.016	-0.016	0.000	0.000	0.000	0.000
352	A	360	HOH	0	-0.021	-0.020	19.480	0.101	0.101	0.000	0.000	0.000	0.000
353	A	361	HOH	0	0.050	0.052	55.116	-0.031	-0.031	0.000	0.000	0.000	0.000
354	A	362	HOH	0	-0.030	-0.025	32.928	-0.132	-0.132	0.000	0.000	0.000	0.000
355	A	363	HOH	0	-0.013	-0.021	43.478	-0.041	-0.041	0.000	0.000	0.000	0.000
356	A	366	HOH	0	-0.043	-0.027	16.242	-0.200	-0.200	0.000	0.000	0.000	0.000
357	A	367	HOH	0	0.007	0.001	26.947	-0.178	-0.178	0.000	0.000	0.000	0.000
358	A	370	HOH	0	-0.037	-0.033	12.002	-0.477	-0.477	0.000	0.000	0.000	0.000
359	A	373	HOH	0	0.018	0.007	43.298	-0.058	-0.058	0.000	0.000	0.000	0.000
360	A	374	HOH	0	-0.036	-0.035	5.950	-2.266	-2.266	0.000	0.000	0.000	0.000
361	A	375	HOH	0	-0.013	-0.010	18.531	0.119	0.119	0.000	0.000	0.000	0.000
362	A	376	HOH	0	0.020	0.013	48.896	0.004	0.004	0.000	0.000	0.000	0.000
363	A	377	HOH	0	-0.010	0.002	49.468	-0.026	-0.026	0.000	0.000	0.000	0.000
364	A	378	HOH	0	-0.009	0.002	46.076	-0.072	-0.072	0.000	0.000	0.000	0.000
365	A	380	HOH	0	-0.048	-0.032	27.165	0.087	0.087	0.000	0.000	0.000	0.000
366	A	382	HOH	0	-0.067	-0.075	30.080	0.046	0.046	0.000	0.000	0.000	0.000
367	A	385	HOH	0	-0.048	-0.040	25.004	-0.109	-0.109	0.000	0.000	0.000	0.000
368	A	388	HOH	0	0.026	0.017	42.121	-0.008	-0.008	0.000	0.000	0.000	0.000
369	A	389	HOH	0	-0.057	-0.034	24.367	-0.069	-0.069	0.000	0.000	0.000	0.000
370	A	390	HOH	0	0.053	0.040	42.680	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	392	HOH	0	-0.057	-0.063	8.287	-1.556	-1.556	0.000	0.000	0.000	0.000
372	A	393	HOH	0	0.031	0.026	25.456	-0.038	-0.038	0.000	0.000	0.000	0.000
373	A	395	HOH	0	-0.058	-0.051	39.756	0.082	0.082	0.000	0.000	0.000	0.000
374	A	397	HOH	0	0.030	0.025	50.162	0.019	0.019	0.000	0.000	0.000	0.000
375	A	400	HOH	0	-0.031	-0.019	32.433	0.037	0.037	0.000	0.000	0.000	0.000
376	A	401	HOH	0	-0.014	-0.022	22.516	0.133	0.133	0.000	0.000	0.000	0.000
377	A	402	HOH	0	0.011	0.017	21.280	-0.134	-0.134	0.000	0.000	0.000	0.000
378	A	406	HOH	0	-0.001	-0.004	2.829	-0.883	-0.185	1.687	-1.025	-1.360	-0.009
379	A	408	HOH	0	-0.006	-0.013	37.901	0.010	0.010	0.000	0.000	0.000	0.000
380	A	409	HOH	0	0.034	0.022	49.919	-0.065	-0.065	0.000	0.000	0.000	0.000
381	A	410	HOH	0	-0.018	-0.008	6.383	-1.062	-1.062	0.000	0.000	0.000	0.000
382	A	411	HOH	0	-0.008	-0.008	52.000	0.037	0.037	0.000	0.000	0.000	0.000
383	A	412	HOH	0	-0.015	-0.011	48.222	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	415	HOH	0	0.013	0.024	33.017	0.007	0.007	0.000	0.000	0.000	0.000
385	A	416	HOH	0	-0.027	-0.014	23.689	0.027	0.027	0.000	0.000	0.000	0.000
386	A	417	HOH	0	0.055	0.028	26.089	-0.017	-0.017	0.000	0.000	0.000	0.000
387	A	418	HOH	0	-0.036	-0.024	40.982	0.054	0.054	0.000	0.000	0.000	0.000
388	A	420	HOH	0	-0.053	-0.079	14.373	0.287	0.287	0.000	0.000	0.000	0.000
389	A	422	HOH	0	-0.028	-0.017	8.898	-1.263	-1.263	0.000	0.000	0.000	0.000
390	A	423	HOH	0	0.012	0.006	46.496	0.061	0.061	0.000	0.000	0.000	0.000
391	A	424	HOH	0	0.012	0.004	3.685	1.773	1.929	0.004	-0.041	-0.120	0.000
392	A	425	HOH	0	0.009	0.015	51.306	-0.020	-0.020	0.000	0.000	0.000	0.000
393	A	426	HOH	0	-0.011	-0.006	18.220	-0.261	-0.261	0.000	0.000	0.000	0.000
394	A	427	HOH	0	-0.040	-0.025	51.127	0.000	0.000	0.000	0.000	0.000	0.000
395	A	428	HOH	0	-0.051	-0.074	42.003	-0.039	-0.039	0.000	0.000	0.000	0.000
396	A	430	HOH	0	-0.009	-0.011	15.385	-0.161	-0.161	0.000	0.000	0.000	0.000
397	A	431	HOH	0	-0.049	-0.043	30.690	-0.123	-0.123	0.000	0.000	0.000	0.000
398	A	432	HOH	0	-0.041	-0.026	52.474	0.051	0.051	0.000	0.000	0.000	0.000
399	A	439	HOH	0	-0.030	-0.018	46.851	-0.064	-0.064	0.000	0.000	0.000	0.000
400	A	441	HOH	0	0.022	0.017	21.461	-0.117	-0.117	0.000	0.000	0.000	0.000
401	A	442	HOH	0	-0.053	-0.088	42.271	-0.036	-0.036	0.000	0.000	0.000	0.000
402	A	444	HOH	0	-0.037	-0.025	23.224	0.118	0.118	0.000	0.000	0.000	0.000
403	A	453	HOH	0	-0.033	-0.040	50.161	-0.037	-0.037	0.000	0.000	0.000	0.000
404	A	454	HOH	0	-0.012	-0.027	36.737	-0.090	-0.090	0.000	0.000	0.000	0.000
405	A	455	HOH	0	-0.050	-0.043	30.452	0.130	0.130	0.000	0.000	0.000	0.000
406	A	459	HOH	0	-0.002	-0.008	39.083	-0.027	-0.027	0.000	0.000	0.000	0.000
407	A	460	HOH	0	-0.031	-0.015	16.714	0.194	0.194	0.000	0.000	0.000	0.000
408	A	461	HOH	0	-0.014	-0.017	53.927	-0.037	-0.037	0.000	0.000	0.000	0.000
409	A	463	HOH	0	-0.025	-0.014	19.605	-0.340	-0.340	0.000	0.000	0.000	0.000
410	A	464	HOH	0	0.034	0.032	25.684	-0.108	-0.108	0.000	0.000	0.000	0.000
411	A	465	HOH	0	-0.030	-0.019	42.478	-0.050	-0.050	0.000	0.000	0.000	0.000
412	A	466	HOH	0	-0.016	-0.019	27.593	0.187	0.187	0.000	0.000	0.000	0.000
413	A	467	HOH	0	0.004	0.006	41.588	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	470	HOH	0	-0.061	-0.048	23.643	-0.179	-0.179	0.000	0.000	0.000	0.000
415	A	471	HOH	0	-0.045	-0.076	18.819	-0.228	-0.228	0.000	0.000	0.000	0.000
416	A	472	HOH	0	-0.020	-0.035	16.970	-0.391	-0.391	0.000	0.000	0.000	0.000
417	A	473	HOH	0	0.036	0.027	47.205	0.007	0.007	0.000	0.000	0.000	0.000
418	A	478	HOH	0	0.018	-0.004	21.849	-0.231	-0.231	0.000	0.000	0.000	0.000
419	A	479	HOH	0	-0.048	-0.029	48.938	0.052	0.052	0.000	0.000	0.000	0.000
420	A	481	HOH	0	0.033	0.019	9.589	0.326	0.326	0.000	0.000	0.000	0.000
421	A	484	HOH	0	-0.040	-0.007	27.908	0.046	0.046	0.000	0.000	0.000	0.000
422	A	487	HOH	0	-0.031	-0.017	12.778	-0.127	-0.127	0.000	0.000	0.000	0.000
423	A	488	HOH	0	0.009	0.023	53.108	-0.026	-0.026	0.000	0.000	0.000	0.000
424	A	490	HOH	0	-0.011	-0.010	24.006	-0.215	-0.215	0.000	0.000	0.000	0.000
425	A	491	HOH	0	-0.010	-0.009	11.510	0.279	0.279	0.000	0.000	0.000	0.000
426	A	493	HOH	0	-0.026	-0.028	52.188	-0.016	-0.016	0.000	0.000	0.000	0.000
427	A	497	HOH	0	-0.015	-0.016	2.562	4.476	5.429	0.144	-0.525	-0.572	-0.001
428	A	500	HOH	0	-0.029	-0.013	9.505	-0.577	-0.577	0.000	0.000	0.000	0.000
429	A	501	HOH	0	-0.029	-0.022	29.377	-0.112	-0.112	0.000	0.000	0.000	0.000
430	A	502	HOH	0	0.006	-0.002	49.097	0.058	0.058	0.000	0.000	0.000	0.000
431	A	504	HOH	0	-0.054	-0.047	43.787	0.063	0.063	0.000	0.000	0.000	0.000
432	A	505	HOH	0	-0.037	-0.040	51.153	0.046	0.046	0.000	0.000	0.000	0.000
433	A	513	HOH	0	-0.014	-0.009	41.750	0.016	0.016	0.000	0.000	0.000	0.000
434	A	514	HOH	0	0.041	0.036	52.553	-0.009	-0.009	0.000	0.000	0.000	0.000
435	A	517	HOH	0	-0.013	-0.021	52.393	0.022	0.022	0.000	0.000	0.000	0.000
436	A	521	HOH	0	-0.026	-0.014	11.910	0.306	0.306	0.000	0.000	0.000	0.000
437	A	522	HOH	0	-0.018	-0.031	29.136	-0.015	-0.015	0.000	0.000	0.000	0.000
438	A	524	HOH	0	-0.012	-0.018	2.580	-0.781	0.468	1.953	-1.597	-1.605	-0.013
439	A	531	HOH	0	-0.007	-0.001	55.121	0.024	0.024	0.000	0.000	0.000	0.000
440	A	534	HOH	0	0.019	0.011	40.273	-0.050	-0.050	0.000	0.000	0.000	0.000
441	A	535	HOH	0	0.018	0.012	49.940	-0.045	-0.045	0.000	0.000	0.000	0.000
442	A	541	HOH	0	-0.045	-0.023	50.077	0.023	0.023	0.000	0.000	0.000	0.000
443	A	542	HOH	0	0.054	0.028	39.947	0.016	0.016	0.000	0.000	0.000	0.000
444	A	546	HOH	0	-0.028	-0.014	29.188	0.150	0.150	0.000	0.000	0.000	0.000
445	A	550	HOH	0	0.009	0.007	6.527	0.912	0.912	0.000	0.000	0.000	0.000
446	A	554	HOH	0	-0.033	-0.033	47.006	0.025	0.025	0.000	0.000	0.000	0.000
447	A	556	HOH	0	-0.001	-0.006	29.669	-0.071	-0.071	0.000	0.000	0.000	0.000
448	A	559	HOH	0	-0.014	-0.015	46.018	0.057	0.057	0.000	0.000	0.000	0.000
449	A	562	HOH	0	-0.042	-0.032	34.737	0.079	0.079	0.000	0.000	0.000	0.000
450	A	564	HOH	0	-0.022	-0.019	41.569	0.010	0.010	0.000	0.000	0.000	0.000
451	A	567	HOH	0	-0.021	-0.013	50.185	-0.036	-0.036	0.000	0.000	0.000	0.000
452	A	570	HOH	0	0.014	0.011	11.749	0.917	0.917	0.000	0.000	0.000	0.000
453	A	572	HOH	0	0.048	0.038	31.292	0.006	0.006	0.000	0.000	0.000	0.000
454	A	575	HOH	0	-0.023	-0.027	35.113	0.090	0.090	0.000	0.000	0.000	0.000
455	A	578	HOH	0	-0.041	-0.033	46.632	-0.029	-0.029	0.000	0.000	0.000	0.000
456	A	581	HOH	0	-0.013	-0.004	16.053	0.262	0.262	0.000	0.000	0.000	0.000
457	A	582	HOH	0	-0.035	-0.024	47.307	-0.041	-0.041	0.000	0.000	0.000	0.000
458	A	583	HOH	0	-0.016	-0.021	45.313	0.021	0.021	0.000	0.000	0.000	0.000
459	A	584	HOH	0	-0.008	-0.004	54.412	0.016	0.016	0.000	0.000	0.000	0.000
460	A	589	HOH	0	-0.046	-0.046	38.826	-0.047	-0.047	0.000	0.000	0.000	0.000

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