FMO DATABASE

FMODB ID: PK2G3

Calculation Name: 4CFI-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CFI

Chain ID: A

ChEMBL ID:

UniProt ID: P70944

Base Structure: X-ray

Registration Date: 2018-09-06

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	452
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3283680.913308
FMO2-HF: Nuclear repulsion	3177799.585548
FMO2-HF: Total energy	-105881.327761
FMO2-MP2: Total energy	-106185.434807

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:69:ASP)

Summations of interaction energy for fragment #1(A:69:ASP)

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.
-38.051	-77.43	77.781	-29.817	-8.588	0.071

Interaction energy analysis for fragmet #1(A:69:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.905 / q_NPA : -0.901

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	71	VAL	0	0.050	0.024	3.852	-7.295	-5.577	-0.007	-0.704	-1.007	0.002
4	A	72	SER	0	0.008	0.001	3.652	-10.217	-9.090	0.025	-0.633	-0.520	0.003
5	A	73	ILE	0	-0.005	0.006	2.753	-10.105	-8.236	0.976	-1.065	-1.780	0.011
6	A	74	LEU	0	0.016	0.003	5.782	-5.764	-5.764	0.000	0.000	0.000	0.000
7	A	75	GLN	0	0.019	0.023	8.103	-3.275	-3.275	0.000	0.000	0.000	0.000
8	A	76	THR	0	-0.002	-0.002	7.745	-3.338	-3.338	0.000	0.000	0.000	0.000
9	A	77	ALA	0	0.043	0.018	10.028	-2.574	-2.574	0.000	0.000	0.000	0.000
10	A	78	SER	0	0.019	-0.002	12.047	-2.336	-2.336	0.000	0.000	0.000	0.000
11	A	79	SER	0	-0.043	-0.021	13.266	-2.180	-2.180	0.000	0.000	0.000	0.000
12	A	80	GLY	0	0.061	0.027	14.484	-1.395	-1.395	0.000	0.000	0.000	0.000
13	A	81	LEU	0	-0.003	-0.009	16.177	-1.424	-1.424	0.000	0.000	0.000	0.000
14	A	82	THR	0	0.029	0.019	17.874	-1.135	-1.135	0.000	0.000	0.000	0.000
15	A	83	SER	0	-0.011	0.001	19.153	-0.933	-0.933	0.000	0.000	0.000	0.000
16	A	84	LEU	0	0.021	0.020	20.494	-0.832	-0.832	0.000	0.000	0.000	0.000
17	A	85	THR	0	0.013	0.013	22.179	-0.757	-0.757	0.000	0.000	0.000	0.000
18	A	86	ASN	0	-0.005	0.008	23.185	-1.110	-1.110	0.000	0.000	0.000	0.000
19	A	87	SER	0	0.057	0.020	25.344	-0.375	-0.375	0.000	0.000	0.000	0.000
20	A	88	LEU	0	-0.019	-0.007	25.205	-0.501	-0.501	0.000	0.000	0.000	0.000
21	A	89	GLN	0	-0.023	-0.030	27.726	-0.475	-0.475	0.000	0.000	0.000	0.000
22	A	90	ARG	1	0.935	0.971	29.803	-9.894	-9.894	0.000	0.000	0.000	0.000
23	A	91	ILE	0	0.020	0.004	30.240	-0.369	-0.369	0.000	0.000	0.000	0.000
24	A	92	ARG	1	0.821	0.889	31.327	-10.171	-10.171	0.000	0.000	0.000	0.000
25	A	93	GLN	0	-0.027	-0.016	33.051	-0.556	-0.556	0.000	0.000	0.000	0.000
26	A	94	LEU	0	-0.009	-0.003	34.627	-0.286	-0.286	0.000	0.000	0.000	0.000
27	A	95	ALA	0	0.048	0.018	37.168	-0.255	-0.255	0.000	0.000	0.000	0.000
28	A	96	VAL	0	-0.009	-0.016	38.623	-0.229	-0.229	0.000	0.000	0.000	0.000
29	A	97	GLN	0	-0.033	-0.015	40.437	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	98	ALA	0	-0.038	-0.020	41.756	-0.208	-0.208	0.000	0.000	0.000	0.000
31	A	99	SER	0	-0.013	-0.002	43.226	-0.139	-0.139	0.000	0.000	0.000	0.000
32	A	100	ASN	0	0.011	0.012	44.201	-0.117	-0.117	0.000	0.000	0.000	0.000
33	A	101	GLY	0	0.008	0.006	47.158	-0.150	-0.150	0.000	0.000	0.000	0.000
34	A	102	PRO	0	-0.036	-0.006	49.457	0.106	0.106	0.000	0.000	0.000	0.000
35	A	103	LEU	0	-0.001	0.010	45.525	0.013	0.013	0.000	0.000	0.000	0.000
36	A	104	SER	0	0.003	-0.012	50.120	-0.039	-0.039	0.000	0.000	0.000	0.000
37	A	105	ALA	0	0.052	0.013	49.352	0.135	0.135	0.000	0.000	0.000	0.000
38	A	106	SER	0	0.006	-0.003	48.148	0.101	0.101	0.000	0.000	0.000	0.000
39	A	107	ASP	-1	-0.814	-0.878	46.474	6.792	6.792	0.000	0.000	0.000	0.000
40	A	108	ALA	0	-0.027	-0.003	44.801	0.207	0.207	0.000	0.000	0.000	0.000
41	A	109	SER	0	-0.024	-0.011	43.531	0.262	0.262	0.000	0.000	0.000	0.000
42	A	110	ALA	0	0.037	0.024	42.226	0.210	0.210	0.000	0.000	0.000	0.000
43	A	111	LEU	0	0.031	0.009	40.400	0.269	0.269	0.000	0.000	0.000	0.000
44	A	112	GLN	0	0.038	0.016	37.368	0.245	0.245	0.000	0.000	0.000	0.000
45	A	113	GLN	0	-0.029	-0.015	37.743	0.142	0.142	0.000	0.000	0.000	0.000
46	A	114	GLU	-1	-0.826	-0.894	35.890	9.020	9.020	0.000	0.000	0.000	0.000
47	A	115	VAL	0	0.043	0.019	34.105	0.412	0.412	0.000	0.000	0.000	0.000
48	A	116	ALA	0	0.029	0.025	33.014	0.392	0.392	0.000	0.000	0.000	0.000
49	A	117	GLN	0	0.030	0.016	32.142	0.324	0.324	0.000	0.000	0.000	0.000
50	A	118	GLN	0	0.002	-0.005	29.077	0.843	0.843	0.000	0.000	0.000	0.000
51	A	119	ILE	0	-0.010	0.007	28.200	0.553	0.553	0.000	0.000	0.000	0.000
52	A	120	SER	0	-0.033	-0.004	27.893	0.385	0.385	0.000	0.000	0.000	0.000
53	A	121	GLU	-1	-0.727	-0.812	23.718	13.540	13.540	0.000	0.000	0.000	0.000
54	A	122	VAL	0	-0.030	-0.014	23.831	0.685	0.685	0.000	0.000	0.000	0.000
55	A	123	ASN	0	0.020	-0.014	22.990	1.084	1.084	0.000	0.000	0.000	0.000
56	A	124	ARG	1	0.826	0.903	19.616	-13.945	-13.945	0.000	0.000	0.000	0.000
57	A	125	ILE	0	0.002	0.003	18.397	0.861	0.861	0.000	0.000	0.000	0.000
58	A	126	ALA	0	-0.002	0.014	18.207	1.178	1.178	0.000	0.000	0.000	0.000
59	A	127	SER	0	-0.015	-0.005	18.129	0.847	0.847	0.000	0.000	0.000	0.000
60	A	128	GLN	0	0.036	0.030	17.615	0.934	0.934	0.000	0.000	0.000	0.000
61	A	129	THR	0	-0.013	0.001	12.958	0.722	0.722	0.000	0.000	0.000	0.000
62	A	130	ASN	0	-0.053	-0.035	11.615	2.182	2.182	0.000	0.000	0.000	0.000
63	A	131	TYR	0	0.062	0.026	3.096	-2.196	-1.359	0.033	-0.252	-0.619	0.000
64	A	132	ASN	0	-0.024	-0.015	5.699	-1.730	-1.730	0.000	0.000	0.000	0.000
65	A	133	GLY	0	0.000	0.000	9.170	-0.589	-0.589	0.000	0.000	0.000	0.000
66	A	134	LYS	1	0.888	0.947	8.867	-30.417	-30.417	0.000	0.000	0.000	0.000
67	A	135	ASN	0	-0.010	-0.015	10.546	2.121	2.121	0.000	0.000	0.000	0.000
68	A	136	ILE	0	-0.007	-0.003	8.555	1.309	1.309	0.000	0.000	0.000	0.000
69	A	137	LEU	0	-0.015	-0.002	11.916	-0.368	-0.368	0.000	0.000	0.000	0.000
70	A	138	ASP	-1	-0.745	-0.836	15.457	17.708	17.708	0.000	0.000	0.000	0.000
71	A	139	GLY	0	-0.014	-0.005	16.219	-1.100	-1.100	0.000	0.000	0.000	0.000
72	A	140	SER	0	-0.107	-0.078	15.002	0.658	0.658	0.000	0.000	0.000	0.000
73	A	141	ALA	0	0.001	-0.001	10.083	0.576	0.576	0.000	0.000	0.000	0.000
74	A	142	GLY	0	-0.005	0.010	11.403	1.434	1.434	0.000	0.000	0.000	0.000
75	A	143	THR	0	-0.009	-0.015	12.204	-0.147	-0.147	0.000	0.000	0.000	0.000
76	A	144	LEU	0	-0.016	0.007	6.198	1.393	1.393	0.000	0.000	0.000	0.000
77	A	145	SER	0	0.010	-0.009	7.349	-4.259	-4.259	0.000	0.000	0.000	0.000
78	A	146	PHE	0	-0.012	0.007	2.705	-1.918	1.203	1.035	-1.784	-2.372	0.021
79	A	147	GLN	0	0.014	0.006	6.160	-5.188	-5.188	0.000	0.000	0.000	0.000
80	A	148	VAL	0	-0.008	0.006	7.227	2.010	2.010	0.000	0.000	0.000	0.000
81	A	149	GLY	0	0.035	0.017	9.613	-2.517	-2.517	0.000	0.000	0.000	0.000
82	A	150	ALA	0	-0.008	-0.017	12.023	1.394	1.394	0.000	0.000	0.000	0.000
83	A	151	ASN	0	-0.017	0.006	14.774	-0.852	-0.852	0.000	0.000	0.000	0.000
84	A	152	VAL	0	0.022	0.016	15.116	1.352	1.352	0.000	0.000	0.000	0.000
85	A	153	GLY	0	0.017	-0.010	14.655	-0.927	-0.927	0.000	0.000	0.000	0.000
86	A	154	GLN	0	-0.052	-0.023	13.438	-0.301	-0.301	0.000	0.000	0.000	0.000
87	A	155	THR	0	-0.037	-0.019	10.165	1.655	1.655	0.000	0.000	0.000	0.000
88	A	156	VAL	0	-0.005	0.004	9.039	-2.667	-2.667	0.000	0.000	0.000	0.000
89	A	157	SER	0	-0.004	-0.008	9.196	2.826	2.826	0.000	0.000	0.000	0.000
90	A	158	VAL	0	-0.022	-0.024	9.200	-1.682	-1.682	0.000	0.000	0.000	0.000
91	A	159	ASP	-1	-0.861	-0.903	11.589	20.096	20.096	0.000	0.000	0.000	0.000
92	A	160	LEU	0	-0.014	-0.004	9.826	-0.626	-0.626	0.000	0.000	0.000	0.000
93	A	161	THR	0	-0.014	-0.022	13.895	-0.558	-0.558	0.000	0.000	0.000	0.000
94	A	162	GLN	0	-0.054	-0.013	16.829	-1.170	-1.170	0.000	0.000	0.000	0.000
95	A	163	SER	0	-0.027	-0.011	18.188	0.356	0.356	0.000	0.000	0.000	0.000
96	A	164	MET	0	0.004	-0.001	18.598	-0.936	-0.936	0.000	0.000	0.000	0.000
97	A	165	SER	0	0.007	0.007	20.972	-0.686	-0.686	0.000	0.000	0.000	0.000
98	A	166	ALA	0	0.070	0.029	23.302	-0.235	-0.235	0.000	0.000	0.000	0.000
99	A	167	ALA	0	-0.029	-0.015	26.871	-0.366	-0.366	0.000	0.000	0.000	0.000
100	A	168	LYS	1	0.872	0.937	23.997	-12.838	-12.838	0.000	0.000	0.000	0.000
101	A	169	ILE	0	0.032	0.030	23.542	0.225	0.225	0.000	0.000	0.000	0.000
102	A	170	GLY	0	0.043	0.026	26.634	-0.352	-0.352	0.000	0.000	0.000	0.000
103	A	171	GLY	0	-0.087	-0.027	29.942	0.105	0.105	0.000	0.000	0.000	0.000
104	A	172	GLY	0	-0.011	-0.005	32.690	0.096	0.096	0.000	0.000	0.000	0.000
105	A	173	MET	0	-0.007	0.013	33.502	-0.365	-0.365	0.000	0.000	0.000	0.000
106	A	174	VAL	0	-0.006	0.015	35.220	0.261	0.261	0.000	0.000	0.000	0.000
107	A	175	GLN	0	0.014	0.006	34.900	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	176	THR	0	0.017	-0.006	36.701	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	177	GLY	0	0.009	0.017	39.543	0.125	0.125	0.000	0.000	0.000	0.000
110	A	178	GLN	0	0.028	0.021	39.216	-0.140	-0.140	0.000	0.000	0.000	0.000
111	A	179	THR	0	0.007	-0.004	42.489	-0.142	-0.142	0.000	0.000	0.000	0.000
112	A	180	LEU	0	-0.036	-0.016	42.348	0.077	0.077	0.000	0.000	0.000	0.000
113	A	181	GLY	0	0.026	0.001	45.787	0.001	0.001	0.000	0.000	0.000	0.000
114	A	182	THR	0	-0.027	-0.013	49.376	0.049	0.049	0.000	0.000	0.000	0.000
115	A	183	ILE	0	-0.006	0.020	52.946	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	184	LYS	1	0.868	0.943	55.798	-5.183	-5.183	0.000	0.000	0.000	0.000
117	A	185	VAL	0	-0.023	-0.019	58.807	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	186	ALA	0	0.031	0.020	61.597	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	187	ILE	0	-0.012	0.025	60.695	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	188	ASP	-1	-0.710	-0.841	65.125	4.873	4.873	0.000	0.000	0.000	0.000
121	A	189	SER	0	-0.014	-0.011	63.987	0.079	0.079	0.000	0.000	0.000	0.000
122	A	190	SER	0	0.006	-0.009	63.411	0.083	0.083	0.000	0.000	0.000	0.000
123	A	191	GLY	0	0.010	0.010	62.534	0.048	0.048	0.000	0.000	0.000	0.000
124	A	192	ALA	0	-0.018	0.018	63.280	0.026	0.026	0.000	0.000	0.000	0.000
125	A	193	ALA	0	0.035	0.013	66.618	0.019	0.019	0.000	0.000	0.000	0.000
126	A	194	TRP	0	-0.024	0.007	67.687	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	195	SER	0	0.039	0.022	69.514	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	196	SER	0	0.021	0.005	73.234	0.022	0.022	0.000	0.000	0.000	0.000
129	A	197	GLY	0	0.016	0.015	75.889	-0.047	-0.047	0.000	0.000	0.000	0.000
130	A	198	SER	0	-0.040	-0.007	71.340	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	199	THR	0	0.006	-0.014	72.553	-0.037	-0.037	0.000	0.000	0.000	0.000
132	A	200	GLY	0	0.003	0.004	70.166	0.070	0.070	0.000	0.000	0.000	0.000
133	A	201	GLN	0	-0.013	-0.005	63.125	-0.078	-0.078	0.000	0.000	0.000	0.000
134	A	202	GLU	-1	-0.764	-0.867	65.940	4.893	4.893	0.000	0.000	0.000	0.000
135	A	203	THR	0	-0.014	0.001	60.054	0.072	0.072	0.000	0.000	0.000	0.000
136	A	204	THR	0	-0.015	-0.024	62.131	0.011	0.011	0.000	0.000	0.000	0.000
137	A	205	GLN	0	0.021	0.020	57.134	0.112	0.112	0.000	0.000	0.000	0.000
138	A	206	ILE	0	0.003	0.009	53.810	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	207	ASN	0	-0.021	0.018	50.956	0.065	0.065	0.000	0.000	0.000	0.000
140	A	208	VAL	0	0.025	0.010	47.762	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	209	VAL	0	0.000	0.008	45.077	0.119	0.119	0.000	0.000	0.000	0.000
142	A	210	SER	0	0.012	-0.001	40.572	-0.092	-0.092	0.000	0.000	0.000	0.000
143	A	211	ASP	-1	-0.676	-0.823	42.176	7.672	7.672	0.000	0.000	0.000	0.000
144	A	212	GLY	0	0.010	0.017	38.044	0.100	0.100	0.000	0.000	0.000	0.000
145	A	213	LYS	1	0.818	0.912	37.128	-8.179	-8.179	0.000	0.000	0.000	0.000
146	A	214	GLY	0	0.068	0.036	39.286	-0.049	-0.049	0.000	0.000	0.000	0.000
147	A	215	GLY	0	0.010	0.006	40.788	-0.163	-0.163	0.000	0.000	0.000	0.000
148	A	216	PHE	0	-0.007	-0.004	44.017	0.114	0.114	0.000	0.000	0.000	0.000
149	A	217	THR	0	-0.007	0.018	46.697	-0.114	-0.114	0.000	0.000	0.000	0.000
150	A	218	PHE	0	0.039	0.003	48.846	0.033	0.033	0.000	0.000	0.000	0.000
151	A	219	THR	0	-0.021	-0.009	51.350	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	220	ASP	-1	-0.711	-0.838	53.941	5.602	5.602	0.000	0.000	0.000	0.000
153	A	221	GLN	0	0.039	0.014	56.101	0.152	0.152	0.000	0.000	0.000	0.000
154	A	222	ASN	0	-0.056	-0.029	57.861	0.016	0.016	0.000	0.000	0.000	0.000
155	A	223	ASN	0	0.007	0.025	53.058	0.099	0.099	0.000	0.000	0.000	0.000
156	A	224	GLN	0	0.014	0.025	54.086	0.090	0.090	0.000	0.000	0.000	0.000
157	A	225	ALA	0	0.042	0.022	53.594	0.004	0.004	0.000	0.000	0.000	0.000
158	A	226	LEU	0	0.023	0.025	55.033	-0.130	-0.130	0.000	0.000	0.000	0.000
159	A	227	SER	0	0.025	0.023	56.631	0.098	0.098	0.000	0.000	0.000	0.000
160	A	228	SER	0	0.053	0.000	56.514	0.007	0.007	0.000	0.000	0.000	0.000
161	A	229	THR	0	-0.028	-0.017	57.572	0.017	0.017	0.000	0.000	0.000	0.000
162	A	230	ALA	0	0.059	0.030	59.703	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	231	VAL	0	-0.016	-0.008	53.378	0.020	0.020	0.000	0.000	0.000	0.000
164	A	232	THR	0	-0.013	0.008	56.526	0.060	0.060	0.000	0.000	0.000	0.000
165	A	233	ALA	0	-0.024	-0.002	57.605	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	234	VAL	0	-0.040	0.008	57.175	-0.075	-0.075	0.000	0.000	0.000	0.000
167	A	235	PHE	0	0.012	0.001	53.425	0.016	0.016	0.000	0.000	0.000	0.000
168	A	236	GLY	0	0.044	0.045	54.323	0.106	0.106	0.000	0.000	0.000	0.000
169	A	237	SER	0	0.054	0.006	54.245	0.032	0.032	0.000	0.000	0.000	0.000
170	A	238	SER	0	-0.060	-0.005	49.179	0.101	0.101	0.000	0.000	0.000	0.000
171	A	239	THR	0	0.021	0.020	49.130	0.056	0.056	0.000	0.000	0.000	0.000
172	A	240	ALA	0	-0.006	0.017	46.436	0.128	0.128	0.000	0.000	0.000	0.000
173	A	241	GLY	0	0.017	0.018	42.545	0.004	0.004	0.000	0.000	0.000	0.000
174	A	242	THR	0	-0.008	0.009	41.675	0.008	0.008	0.000	0.000	0.000	0.000
175	A	243	GLY	0	0.041	0.040	37.984	0.135	0.135	0.000	0.000	0.000	0.000
176	A	244	THR	0	-0.037	-0.044	33.788	0.002	0.002	0.000	0.000	0.000	0.000
177	A	245	ALA	0	0.035	0.002	29.606	0.029	0.029	0.000	0.000	0.000	0.000
178	A	246	ALA	0	0.002	0.002	29.416	0.204	0.204	0.000	0.000	0.000	0.000
179	A	247	SER	0	-0.012	0.006	30.400	0.101	0.101	0.000	0.000	0.000	0.000
180	A	248	PRO	0	0.012	0.030	32.269	-0.356	-0.356	0.000	0.000	0.000	0.000
181	A	249	SER	0	-0.033	-0.033	35.252	-0.091	-0.091	0.000	0.000	0.000	0.000
182	A	250	PHE	0	0.019	0.005	36.223	0.072	0.072	0.000	0.000	0.000	0.000
183	A	251	GLN	0	0.008	0.018	41.673	0.070	0.070	0.000	0.000	0.000	0.000
184	A	252	THR	0	0.019	-0.001	45.219	0.102	0.102	0.000	0.000	0.000	0.000
185	A	253	LEU	0	-0.037	0.003	47.875	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	254	ALA	0	0.025	0.003	50.135	-0.024	-0.024	0.000	0.000	0.000	0.000
187	A	255	LEU	0	0.022	0.020	53.762	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	256	SER	0	0.025	0.010	56.653	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	257	THR	0	0.082	0.034	60.149	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	258	SER	0	0.000	-0.005	63.024	-0.071	-0.071	0.000	0.000	0.000	0.000
191	A	259	ALA	0	0.027	0.024	60.427	-0.054	-0.054	0.000	0.000	0.000	0.000
192	A	260	THR	0	0.029	-0.014	60.683	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	261	SER	0	0.022	0.023	63.723	-0.025	-0.025	0.000	0.000	0.000	0.000
194	A	262	ALA	0	-0.020	-0.007	67.014	-0.074	-0.074	0.000	0.000	0.000	0.000
195	A	263	LEU	0	-0.073	-0.013	63.371	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	264	SER	0	-0.017	-0.009	66.642	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	265	ALA	0	0.069	0.014	65.978	0.074	0.074	0.000	0.000	0.000	0.000
198	A	266	THR	0	0.023	0.008	63.207	0.093	0.093	0.000	0.000	0.000	0.000
199	A	267	ASP	-1	-0.748	-0.854	62.298	5.230	5.230	0.000	0.000	0.000	0.000
200	A	268	GLN	0	-0.059	-0.013	61.232	0.142	0.142	0.000	0.000	0.000	0.000
201	A	269	ALA	0	0.044	0.023	60.313	0.106	0.106	0.000	0.000	0.000	0.000
202	A	270	ASN	0	-0.010	-0.018	57.992	0.148	0.148	0.000	0.000	0.000	0.000
203	A	271	ALA	0	0.007	0.014	56.461	0.129	0.129	0.000	0.000	0.000	0.000
204	A	272	THR	0	-0.020	-0.001	55.573	0.122	0.122	0.000	0.000	0.000	0.000
205	A	273	ALA	0	0.030	0.016	53.973	0.128	0.128	0.000	0.000	0.000	0.000
206	A	274	MET	0	-0.005	0.020	51.311	0.216	0.216	0.000	0.000	0.000	0.000
207	A	275	VAL	0	0.008	0.003	50.816	0.168	0.168	0.000	0.000	0.000	0.000
208	A	276	ALA	0	-0.005	0.005	49.910	0.154	0.154	0.000	0.000	0.000	0.000
209	A	277	GLN	0	0.024	0.025	47.103	0.107	0.107	0.000	0.000	0.000	0.000
210	A	278	ILE	0	-0.001	0.000	46.184	0.215	0.215	0.000	0.000	0.000	0.000
211	A	279	ASN	0	0.016	0.004	45.263	0.331	0.331	0.000	0.000	0.000	0.000
212	A	280	ALA	0	0.017	0.014	43.745	0.181	0.181	0.000	0.000	0.000	0.000
213	A	281	VAL	0	-0.019	-0.025	41.478	0.254	0.254	0.000	0.000	0.000	0.000
214	A	282	ASN	0	-0.011	0.011	40.503	0.353	0.353	0.000	0.000	0.000	0.000
215	A	283	LYS	1	0.840	0.944	35.876	-8.744	-8.744	0.000	0.000	0.000	0.000
216	A	284	PRO	0	0.031	0.033	35.760	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	285	GLN	0	0.074	0.033	35.663	0.293	0.293	0.000	0.000	0.000	0.000
218	A	286	THR	0	0.036	0.023	30.085	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	287	VAL	0	0.046	0.008	28.558	-0.263	-0.263	0.000	0.000	0.000	0.000
220	A	288	SER	0	-0.049	-0.023	29.800	-0.282	-0.282	0.000	0.000	0.000	0.000
221	A	289	ASN	0	-0.011	0.002	31.339	-0.263	-0.263	0.000	0.000	0.000	0.000
222	A	290	LEU	0	-0.039	0.003	33.092	-0.283	-0.283	0.000	0.000	0.000	0.000
223	A	291	ASP	-1	-0.803	-0.886	36.138	7.861	7.861	0.000	0.000	0.000	0.000
224	A	292	ILE	0	-0.017	-0.017	38.105	-0.129	-0.129	0.000	0.000	0.000	0.000
225	A	293	SER	0	-0.035	-0.033	40.919	-0.224	-0.224	0.000	0.000	0.000	0.000
226	A	294	THR	0	0.010	0.013	44.066	-0.221	-0.221	0.000	0.000	0.000	0.000
227	A	295	GLN	0	0.074	0.009	44.477	0.201	0.201	0.000	0.000	0.000	0.000
228	A	296	THR	0	-0.030	-0.003	44.282	0.083	0.083	0.000	0.000	0.000	0.000
229	A	297	GLY	0	0.031	0.031	41.729	0.158	0.158	0.000	0.000	0.000	0.000
230	A	298	ALA	0	0.039	0.012	40.210	0.279	0.279	0.000	0.000	0.000	0.000
231	A	299	TYR	0	0.042	0.016	39.942	0.133	0.133	0.000	0.000	0.000	0.000
232	A	300	GLN	0	-0.016	-0.002	38.855	0.139	0.139	0.000	0.000	0.000	0.000
233	A	301	ALA	0	0.022	0.008	36.122	0.280	0.280	0.000	0.000	0.000	0.000
234	A	302	MET	0	-0.042	0.004	35.203	0.286	0.286	0.000	0.000	0.000	0.000
235	A	303	VAL	0	0.024	0.031	35.373	0.243	0.243	0.000	0.000	0.000	0.000
236	A	304	SER	0	-0.038	-0.027	32.842	0.453	0.453	0.000	0.000	0.000	0.000
237	A	305	ILE	0	0.023	0.003	30.364	0.474	0.474	0.000	0.000	0.000	0.000
238	A	306	ASP	-1	-0.793	-0.857	30.274	9.787	9.787	0.000	0.000	0.000	0.000
239	A	307	ASN	0	-0.026	-0.017	30.396	0.362	0.362	0.000	0.000	0.000	0.000
240	A	308	ALA	0	0.031	0.010	27.086	0.477	0.477	0.000	0.000	0.000	0.000
241	A	309	LEU	0	-0.006	-0.012	25.800	0.637	0.637	0.000	0.000	0.000	0.000
242	A	310	ALA	0	0.001	0.019	25.604	0.465	0.465	0.000	0.000	0.000	0.000
243	A	311	THR	0	-0.009	0.018	22.748	0.380	0.380	0.000	0.000	0.000	0.000
244	A	312	VAL	0	0.046	0.025	20.597	0.770	0.770	0.000	0.000	0.000	0.000
245	A	313	ASN	0	0.023	0.019	20.775	1.092	1.092	0.000	0.000	0.000	0.000
246	A	314	ASN	0	-0.017	0.003	21.590	0.879	0.879	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.049	0.025	15.732	0.441	0.441	0.000	0.000	0.000	0.000
248	A	316	GLN	0	0.040	0.023	16.795	2.032	2.032	0.000	0.000	0.000	0.000
249	A	317	ALA	0	-0.028	0.003	16.995	0.705	0.705	0.000	0.000	0.000	0.000
250	A	318	THR	0	-0.055	-0.028	16.934	0.662	0.662	0.000	0.000	0.000	0.000
251	A	319	LEU	0	0.030	0.008	11.883	1.254	1.254	0.000	0.000	0.000	0.000
252	A	320	GLY	0	0.033	0.020	12.954	1.324	1.324	0.000	0.000	0.000	0.000
253	A	321	ALA	0	-0.029	-0.022	14.966	0.140	0.140	0.000	0.000	0.000	0.000
254	A	322	ALA	0	-0.020	-0.014	10.928	0.052	0.052	0.000	0.000	0.000	0.000
255	A	323	GLN	0	0.000	-0.006	10.110	1.100	1.100	0.000	0.000	0.000	0.000
256	A	324	ASN	0	-0.088	-0.042	11.280	0.035	0.035	0.000	0.000	0.000	0.000
257	A	325	ARG	1	0.937	0.974	12.472	-20.395	-20.395	0.000	0.000	0.000	0.000
258	A	326	PHE	-1	-0.950	-0.961	5.066	26.391	26.391	0.000	0.000	0.000	0.000
259	A	2001	HOH	0	-0.003	-0.076	1.445	-7.494	-55.588	75.720	-25.368	-2.258	0.034
260	A	2004	HOH	0	-0.032	-0.031	13.026	-0.262	-0.262	0.000	0.000	0.000	0.000
261	A	2005	HOH	0	-0.034	-0.031	9.274	-1.195	-1.195	0.000	0.000	0.000	0.000
262	A	2006	HOH	0	-0.034	-0.021	16.166	0.096	0.096	0.000	0.000	0.000	0.000
263	A	2007	HOH	0	-0.011	-0.008	17.900	-0.379	-0.379	0.000	0.000	0.000	0.000
264	A	2008	HOH	0	0.054	0.043	13.490	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	2009	HOH	0	-0.023	-0.020	21.097	0.294	0.294	0.000	0.000	0.000	0.000
266	A	2010	HOH	0	-0.028	-0.017	24.124	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	2012	HOH	0	-0.037	-0.023	29.162	-0.166	-0.166	0.000	0.000	0.000	0.000
268	A	2013	HOH	0	-0.031	-0.021	27.476	-0.144	-0.144	0.000	0.000	0.000	0.000
269	A	2014	HOH	0	0.023	0.018	26.059	-0.163	-0.163	0.000	0.000	0.000	0.000
270	A	2015	HOH	0	0.035	0.024	29.600	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	2016	HOH	0	0.036	0.026	36.387	0.105	0.105	0.000	0.000	0.000	0.000
272	A	2017	HOH	0	-0.047	-0.024	33.620	0.128	0.128	0.000	0.000	0.000	0.000
273	A	2018	HOH	0	0.016	0.019	34.836	0.048	0.048	0.000	0.000	0.000	0.000
274	A	2019	HOH	0	0.011	0.003	30.423	0.034	0.034	0.000	0.000	0.000	0.000
275	A	2022	HOH	0	-0.022	-0.014	39.199	-0.082	-0.082	0.000	0.000	0.000	0.000
276	A	2025	HOH	0	-0.040	-0.026	47.951	-0.040	-0.040	0.000	0.000	0.000	0.000
277	A	2026	HOH	0	-0.036	-0.025	44.551	-0.056	-0.056	0.000	0.000	0.000	0.000
278	A	2031	HOH	0	-0.031	-0.044	49.943	-0.011	-0.011	0.000	0.000	0.000	0.000
279	A	2032	HOH	0	0.033	0.033	51.022	-0.033	-0.033	0.000	0.000	0.000	0.000
280	A	2033	HOH	0	-0.027	-0.019	47.473	-0.021	-0.021	0.000	0.000	0.000	0.000
281	A	2035	HOH	0	-0.069	-0.050	39.585	-0.072	-0.072	0.000	0.000	0.000	0.000
282	A	2036	HOH	0	0.037	0.023	37.364	0.014	0.014	0.000	0.000	0.000	0.000
283	A	2037	HOH	0	0.002	0.001	36.907	0.011	0.011	0.000	0.000	0.000	0.000
284	A	2038	HOH	0	-0.036	-0.019	38.466	0.031	0.031	0.000	0.000	0.000	0.000
285	A	2039	HOH	0	-0.015	-0.014	32.601	0.103	0.103	0.000	0.000	0.000	0.000
286	A	2040	HOH	0	-0.007	-0.004	29.540	0.086	0.086	0.000	0.000	0.000	0.000
287	A	2041	HOH	0	-0.024	-0.017	35.170	0.015	0.015	0.000	0.000	0.000	0.000
288	A	2051	HOH	0	-0.037	-0.028	26.409	0.094	0.094	0.000	0.000	0.000	0.000
289	A	2052	HOH	0	0.020	0.018	29.731	0.154	0.154	0.000	0.000	0.000	0.000
290	A	2053	HOH	0	-0.016	-0.018	30.551	0.097	0.097	0.000	0.000	0.000	0.000
291	A	2054	HOH	0	-0.049	-0.040	26.339	0.009	0.009	0.000	0.000	0.000	0.000
292	A	2056	HOH	0	-0.069	-0.052	23.664	0.073	0.073	0.000	0.000	0.000	0.000
293	A	2061	HOH	0	0.024	0.009	29.803	0.152	0.152	0.000	0.000	0.000	0.000
294	A	2062	HOH	0	-0.004	-0.003	26.570	0.062	0.062	0.000	0.000	0.000	0.000
295	A	2063	HOH	0	-0.029	-0.019	17.130	-0.508	-0.508	0.000	0.000	0.000	0.000
296	A	2066	HOH	0	-0.008	-0.006	15.239	0.448	0.448	0.000	0.000	0.000	0.000
297	A	2067	HOH	0	0.010	0.013	15.818	0.000	0.000	0.000	0.000	0.000	0.000
298	A	2068	HOH	0	-0.038	-0.022	19.171	0.034	0.034	0.000	0.000	0.000	0.000
299	A	2076	HOH	0	-0.014	-0.016	15.527	-0.503	-0.503	0.000	0.000	0.000	0.000
300	A	2079	HOH	0	0.019	0.015	12.665	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	2088	HOH	0	-0.042	-0.032	19.070	-0.171	-0.171	0.000	0.000	0.000	0.000
302	A	2089	HOH	0	-0.037	-0.037	13.585	-0.142	-0.142	0.000	0.000	0.000	0.000
303	A	2097	HOH	0	0.032	0.023	4.331	-3.839	-3.796	-0.001	-0.011	-0.032	0.000
304	A	2098	HOH	0	-0.004	-0.002	12.420	-0.786	-0.786	0.000	0.000	0.000	0.000
305	A	2100	HOH	0	-0.034	-0.025	13.385	-0.568	-0.568	0.000	0.000	0.000	0.000
306	A	2103	HOH	0	0.029	0.024	16.030	0.405	0.405	0.000	0.000	0.000	0.000
307	A	2107	HOH	0	-0.044	-0.051	21.021	0.320	0.320	0.000	0.000	0.000	0.000
308	A	2108	HOH	0	-0.029	-0.019	25.139	-0.027	-0.027	0.000	0.000	0.000	0.000
309	A	2109	HOH	0	-0.010	-0.009	25.846	-0.161	-0.161	0.000	0.000	0.000	0.000
310	A	2110	HOH	0	0.003	-0.009	26.841	-0.111	-0.111	0.000	0.000	0.000	0.000
311	A	2112	HOH	0	0.033	0.018	32.424	-0.137	-0.137	0.000	0.000	0.000	0.000
312	A	2113	HOH	0	-0.013	-0.012	36.279	-0.030	-0.030	0.000	0.000	0.000	0.000
313	A	2114	HOH	0	0.014	0.004	32.261	-0.144	-0.144	0.000	0.000	0.000	0.000
314	A	2115	HOH	0	-0.004	-0.002	33.104	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	2116	HOH	0	-0.010	-0.009	39.502	0.092	0.092	0.000	0.000	0.000	0.000
316	A	2117	HOH	0	-0.016	-0.021	39.240	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	2118	HOH	0	-0.012	-0.013	34.722	-0.084	-0.084	0.000	0.000	0.000	0.000
318	A	2119	HOH	0	-0.012	0.000	36.997	0.125	0.125	0.000	0.000	0.000	0.000
319	A	2120	HOH	0	-0.015	-0.015	36.495	-0.047	-0.047	0.000	0.000	0.000	0.000
320	A	2121	HOH	0	-0.006	-0.003	35.605	-0.119	-0.119	0.000	0.000	0.000	0.000
321	A	2122	HOH	0	-0.012	0.001	41.477	0.030	0.030	0.000	0.000	0.000	0.000
322	A	2123	HOH	0	-0.025	-0.021	41.844	-0.065	-0.065	0.000	0.000	0.000	0.000
323	A	2124	HOH	0	-0.036	-0.022	43.509	-0.070	-0.070	0.000	0.000	0.000	0.000
324	A	2125	HOH	0	-0.005	0.001	44.611	-0.032	-0.032	0.000	0.000	0.000	0.000
325	A	2126	HOH	0	0.001	0.004	48.759	-0.033	-0.033	0.000	0.000	0.000	0.000
326	A	2127	HOH	0	-0.012	-0.025	50.616	-0.055	-0.055	0.000	0.000	0.000	0.000
327	A	2128	HOH	0	0.001	-0.004	49.882	0.021	0.021	0.000	0.000	0.000	0.000
328	A	2129	HOH	0	-0.040	-0.034	55.291	-0.052	-0.052	0.000	0.000	0.000	0.000
329	A	2130	HOH	0	0.022	0.009	57.286	0.032	0.032	0.000	0.000	0.000	0.000
330	A	2131	HOH	0	0.001	-0.011	60.237	0.019	0.019	0.000	0.000	0.000	0.000
331	A	2132	HOH	0	-0.062	-0.070	63.412	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	2133	HOH	0	-0.016	0.011	65.019	0.008	0.008	0.000	0.000	0.000	0.000
333	A	2134	HOH	0	-0.020	-0.012	65.920	-0.015	-0.015	0.000	0.000	0.000	0.000
334	A	2135	HOH	0	-0.034	-0.030	61.727	0.033	0.033	0.000	0.000	0.000	0.000
335	A	2136	HOH	0	-0.012	-0.015	64.493	0.039	0.039	0.000	0.000	0.000	0.000
336	A	2137	HOH	0	-0.021	-0.009	69.927	-0.034	-0.034	0.000	0.000	0.000	0.000
337	A	2138	HOH	0	-0.049	-0.036	69.238	0.006	0.006	0.000	0.000	0.000	0.000
338	A	2139	HOH	0	-0.005	-0.013	67.923	0.023	0.023	0.000	0.000	0.000	0.000
339	A	2140	HOH	0	0.000	-0.001	63.740	0.033	0.033	0.000	0.000	0.000	0.000
340	A	2142	HOH	0	0.028	0.027	67.595	0.019	0.019	0.000	0.000	0.000	0.000
341	A	2143	HOH	0	0.001	0.003	67.494	0.006	0.006	0.000	0.000	0.000	0.000
342	A	2144	HOH	0	-0.035	-0.027	64.751	0.002	0.002	0.000	0.000	0.000	0.000
343	A	2145	HOH	0	-0.019	-0.020	66.455	0.006	0.006	0.000	0.000	0.000	0.000
344	A	2146	HOH	0	-0.014	-0.016	62.164	0.002	0.002	0.000	0.000	0.000	0.000
345	A	2147	HOH	0	0.012	0.008	67.608	0.007	0.007	0.000	0.000	0.000	0.000
346	A	2148	HOH	0	-0.038	-0.027	70.471	-0.007	-0.007	0.000	0.000	0.000	0.000
347	A	2149	HOH	0	-0.033	-0.033	70.603	-0.032	-0.032	0.000	0.000	0.000	0.000
348	A	2150	HOH	0	0.009	0.004	71.243	-0.009	-0.009	0.000	0.000	0.000	0.000
349	A	2151	HOH	0	-0.044	-0.023	74.306	-0.007	-0.007	0.000	0.000	0.000	0.000
350	A	2153	HOH	0	-0.015	-0.002	74.965	0.018	0.018	0.000	0.000	0.000	0.000
351	A	2156	HOH	0	-0.030	-0.034	61.238	-0.040	-0.040	0.000	0.000	0.000	0.000
352	A	2159	HOH	0	0.024	0.011	68.972	0.035	0.035	0.000	0.000	0.000	0.000
353	A	2160	HOH	0	-0.008	-0.011	65.588	0.014	0.014	0.000	0.000	0.000	0.000
354	A	2161	HOH	0	-0.008	-0.007	69.729	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	2162	HOH	0	-0.011	-0.008	68.788	-0.019	-0.019	0.000	0.000	0.000	0.000
356	A	2163	HOH	0	0.007	0.012	64.001	0.014	0.014	0.000	0.000	0.000	0.000
357	A	2164	HOH	0	-0.027	-0.048	54.795	-0.006	-0.006	0.000	0.000	0.000	0.000
358	A	2165	HOH	0	-0.008	-0.002	44.465	-0.083	-0.083	0.000	0.000	0.000	0.000
359	A	2166	HOH	0	-0.002	-0.004	40.778	0.034	0.034	0.000	0.000	0.000	0.000
360	A	2167	HOH	0	-0.057	-0.049	45.586	-0.026	-0.026	0.000	0.000	0.000	0.000
361	A	2168	HOH	0	-0.049	-0.032	43.590	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	2169	HOH	0	-0.019	-0.017	34.575	0.005	0.005	0.000	0.000	0.000	0.000
363	A	2170	HOH	0	-0.011	-0.012	35.049	0.027	0.027	0.000	0.000	0.000	0.000
364	A	2171	HOH	0	0.013	0.004	41.172	-0.016	-0.016	0.000	0.000	0.000	0.000
365	A	2173	HOH	0	-0.011	-0.016	42.207	0.081	0.081	0.000	0.000	0.000	0.000
366	A	2174	HOH	0	0.001	0.008	49.300	-0.048	-0.048	0.000	0.000	0.000	0.000
367	A	2175	HOH	0	0.005	-0.006	48.227	-0.071	-0.071	0.000	0.000	0.000	0.000
368	A	2176	HOH	0	0.009	0.005	51.469	0.035	0.035	0.000	0.000	0.000	0.000
369	A	2177	HOH	0	-0.023	-0.021	50.571	-0.007	-0.007	0.000	0.000	0.000	0.000
370	A	2178	HOH	0	-0.006	-0.007	50.591	-0.007	-0.007	0.000	0.000	0.000	0.000
371	A	2179	HOH	0	-0.063	-0.042	58.734	-0.037	-0.037	0.000	0.000	0.000	0.000
372	A	2180	HOH	0	0.015	0.019	64.018	0.043	0.043	0.000	0.000	0.000	0.000
373	A	2181	HOH	0	-0.034	-0.020	51.242	0.008	0.008	0.000	0.000	0.000	0.000
374	A	2182	HOH	0	-0.047	-0.033	53.230	0.030	0.030	0.000	0.000	0.000	0.000
375	A	2183	HOH	0	-0.044	-0.028	58.665	-0.044	-0.044	0.000	0.000	0.000	0.000
376	A	2184	HOH	0	-0.034	-0.027	58.396	0.004	0.004	0.000	0.000	0.000	0.000
377	A	2185	HOH	0	0.032	0.021	54.350	0.004	0.004	0.000	0.000	0.000	0.000
378	A	2186	HOH	0	-0.037	-0.022	58.012	0.003	0.003	0.000	0.000	0.000	0.000
379	A	2187	HOH	0	-0.012	-0.012	54.058	0.045	0.045	0.000	0.000	0.000	0.000
380	A	2188	HOH	0	0.027	0.021	58.273	-0.016	-0.016	0.000	0.000	0.000	0.000
381	A	2189	HOH	0	0.024	0.022	60.351	-0.021	-0.021	0.000	0.000	0.000	0.000
382	A	2191	HOH	0	-0.022	-0.017	58.114	0.004	0.004	0.000	0.000	0.000	0.000
383	A	2192	HOH	0	-0.022	-0.016	61.547	0.017	0.017	0.000	0.000	0.000	0.000
384	A	2193	HOH	0	-0.027	-0.034	56.120	0.017	0.017	0.000	0.000	0.000	0.000
385	A	2194	HOH	0	-0.028	-0.020	62.622	-0.010	-0.010	0.000	0.000	0.000	0.000
386	A	2195	HOH	0	-0.015	-0.018	51.381	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	2196	HOH	0	-0.041	-0.034	52.307	-0.011	-0.011	0.000	0.000	0.000	0.000
388	A	2197	HOH	0	-0.029	-0.037	52.235	0.004	0.004	0.000	0.000	0.000	0.000
389	A	2198	HOH	0	0.031	0.027	58.337	0.049	0.049	0.000	0.000	0.000	0.000
390	A	2199	HOH	0	0.025	0.006	50.021	0.070	0.070	0.000	0.000	0.000	0.000
391	A	2201	HOH	0	0.004	0.003	52.308	-0.028	-0.028	0.000	0.000	0.000	0.000
392	A	2204	HOH	0	-0.005	-0.016	49.501	-0.016	-0.016	0.000	0.000	0.000	0.000
393	A	2205	HOH	0	0.013	0.005	48.452	0.057	0.057	0.000	0.000	0.000	0.000
394	A	2206	HOH	0	-0.029	-0.023	51.044	0.037	0.037	0.000	0.000	0.000	0.000
395	A	2207	HOH	0	-0.047	-0.035	46.934	-0.011	-0.011	0.000	0.000	0.000	0.000
396	A	2208	HOH	0	-0.026	-0.023	43.761	0.033	0.033	0.000	0.000	0.000	0.000
397	A	2209	HOH	0	-0.041	-0.027	39.190	-0.027	-0.027	0.000	0.000	0.000	0.000
398	A	2210	HOH	0	-0.006	-0.007	37.023	-0.060	-0.060	0.000	0.000	0.000	0.000
399	A	2211	HOH	0	-0.002	-0.001	39.532	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	2212	HOH	0	-0.056	-0.041	43.620	-0.038	-0.038	0.000	0.000	0.000	0.000
401	A	2213	HOH	0	0.011	0.007	33.364	0.006	0.006	0.000	0.000	0.000	0.000
402	A	2214	HOH	0	0.029	0.018	32.159	-0.019	-0.019	0.000	0.000	0.000	0.000
403	A	2216	HOH	0	-0.003	0.000	30.212	-0.147	-0.147	0.000	0.000	0.000	0.000
404	A	2217	HOH	0	-0.002	0.000	32.503	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	2218	HOH	0	-0.031	-0.022	35.471	0.098	0.098	0.000	0.000	0.000	0.000
406	A	2219	HOH	0	0.034	0.017	41.092	0.076	0.076	0.000	0.000	0.000	0.000
407	A	2220	HOH	0	0.002	0.014	45.460	-0.068	-0.068	0.000	0.000	0.000	0.000
408	A	2221	HOH	0	-0.009	-0.004	44.520	0.055	0.055	0.000	0.000	0.000	0.000
409	A	2222	HOH	0	-0.050	-0.035	45.110	0.028	0.028	0.000	0.000	0.000	0.000
410	A	2223	HOH	0	0.032	0.027	50.916	0.020	0.020	0.000	0.000	0.000	0.000
411	A	2224	HOH	0	-0.022	-0.017	48.325	-0.062	-0.062	0.000	0.000	0.000	0.000
412	A	2225	HOH	0	-0.018	-0.021	52.383	-0.058	-0.058	0.000	0.000	0.000	0.000
413	A	2226	HOH	0	0.014	0.010	54.725	-0.015	-0.015	0.000	0.000	0.000	0.000
414	A	2227	HOH	0	-0.029	-0.018	59.368	-0.041	-0.041	0.000	0.000	0.000	0.000
415	A	2228	HOH	0	0.015	0.012	60.216	-0.033	-0.033	0.000	0.000	0.000	0.000
416	A	2229	HOH	0	-0.039	-0.024	63.987	-0.017	-0.017	0.000	0.000	0.000	0.000
417	A	2230	HOH	0	-0.023	-0.023	66.193	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	2231	HOH	0	-0.003	-0.005	68.154	0.016	0.016	0.000	0.000	0.000	0.000
419	A	2232	HOH	0	-0.047	-0.031	60.795	0.031	0.031	0.000	0.000	0.000	0.000
420	A	2233	HOH	0	-0.027	-0.017	69.152	0.025	0.025	0.000	0.000	0.000	0.000
421	A	2234	HOH	0	0.005	0.002	70.221	0.030	0.030	0.000	0.000	0.000	0.000
422	A	2235	HOH	0	-0.010	-0.012	66.616	-0.022	-0.022	0.000	0.000	0.000	0.000
423	A	2236	HOH	0	0.034	0.022	70.405	0.029	0.029	0.000	0.000	0.000	0.000
424	A	2237	HOH	0	-0.028	-0.023	64.341	0.002	0.002	0.000	0.000	0.000	0.000
425	A	2238	HOH	0	0.037	0.025	68.300	0.034	0.034	0.000	0.000	0.000	0.000
426	A	2239	HOH	0	-0.023	-0.015	60.667	0.031	0.031	0.000	0.000	0.000	0.000
427	A	2240	HOH	0	-0.036	-0.024	57.668	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2241	HOH	0	-0.029	-0.019	53.738	0.019	0.019	0.000	0.000	0.000	0.000
429	A	2243	HOH	0	-0.060	-0.043	50.375	-0.045	-0.045	0.000	0.000	0.000	0.000
430	A	2245	HOH	0	-0.043	-0.032	47.569	-0.008	-0.008	0.000	0.000	0.000	0.000
431	A	2246	HOH	0	0.013	-0.004	48.101	-0.047	-0.047	0.000	0.000	0.000	0.000
432	A	2247	HOH	0	-0.011	-0.016	50.262	0.006	0.006	0.000	0.000	0.000	0.000
433	A	2248	HOH	0	0.049	0.038	48.607	-0.013	-0.013	0.000	0.000	0.000	0.000
434	A	2249	HOH	0	-0.020	-0.013	38.456	0.092	0.092	0.000	0.000	0.000	0.000
435	A	2250	HOH	0	-0.015	-0.015	41.031	-0.017	-0.017	0.000	0.000	0.000	0.000
436	A	2252	HOH	0	-0.021	-0.014	38.780	0.012	0.012	0.000	0.000	0.000	0.000
437	A	2256	HOH	0	-0.058	-0.042	34.792	-0.039	-0.039	0.000	0.000	0.000	0.000
438	A	2257	HOH	0	0.006	-0.003	32.446	0.142	0.142	0.000	0.000	0.000	0.000
439	A	2258	HOH	0	-0.018	-0.017	31.645	0.018	0.018	0.000	0.000	0.000	0.000
440	A	2259	HOH	0	0.000	0.012	42.467	-0.068	-0.068	0.000	0.000	0.000	0.000
441	A	2260	HOH	0	-0.029	-0.027	47.901	-0.065	-0.065	0.000	0.000	0.000	0.000
442	A	2261	HOH	0	-0.044	-0.043	44.988	-0.072	-0.072	0.000	0.000	0.000	0.000
443	A	2264	HOH	0	0.032	0.022	49.337	0.035	0.035	0.000	0.000	0.000	0.000
444	A	2266	HOH	0	-0.005	0.000	42.834	-0.086	-0.086	0.000	0.000	0.000	0.000
445	A	2267	HOH	0	-0.016	-0.010	30.381	0.065	0.065	0.000	0.000	0.000	0.000
446	A	2268	HOH	0	-0.025	-0.015	28.346	-0.118	-0.118	0.000	0.000	0.000	0.000
447	A	2269	HOH	0	-0.008	0.009	21.547	-0.097	-0.097	0.000	0.000	0.000	0.000
448	A	2270	HOH	0	-0.022	-0.025	25.087	-0.189	-0.189	0.000	0.000	0.000	0.000
449	A	2271	HOH	0	-0.025	-0.015	21.432	-0.212	-0.212	0.000	0.000	0.000	0.000
450	A	2272	HOH	0	0.012	-0.008	21.916	0.215	0.215	0.000	0.000	0.000	0.000
451	A	2275	HOH	0	-0.033	-0.017	18.622	0.017	0.017	0.000	0.000	0.000	0.000
452	A	2276	HOH	0	-0.030	-0.017	14.748	-0.539	-0.539	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:69:ASP)