FMO DATABASE

FMODB ID: PGY51

Calculation Name: 4UAV-A-Xray29

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UAV

Chain ID: A

ChEMBL ID:

UniProt ID: Q94K71

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

Apendix: None

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	467
LigandResidueName
LigandFragmentNumber	0
LigandCharge	MG2=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3805462.367059
FMO2-HF: Nuclear repulsion	3694179.931655
FMO2-HF: Total energy	-111282.435405
FMO2-MP2: Total energy	-111598.42

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:74:THR)

Summations of interaction energy for fragment #1(A:74:THR)

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.
-5.298	-0.654	1.356	-2.535	-3.464	-0.02

Interaction energy analysis for fragmet #1(A:74:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	76	PRO	0	0.047	0.013	2.545	-5.371	-2.430	1.002	-1.709	-2.234	-0.014
4	A	77	SER	0	0.011	0.026	5.100	0.681	0.740	-0.001	-0.001	-0.057	0.000
5	A	78	ALA	0	0.006	-0.020	6.682	0.497	0.497	0.000	0.000	0.000	0.000
6	A	79	LEU	0	-0.006	0.012	9.669	-0.240	-0.240	0.000	0.000	0.000	0.000
7	A	80	LEU	0	-0.007	-0.007	11.948	0.160	0.160	0.000	0.000	0.000	0.000
8	A	81	PHE	0	0.033	0.009	15.220	-0.019	-0.019	0.000	0.000	0.000	0.000
9	A	82	ASP	-1	-0.539	-0.849	18.160	-0.298	-0.298	0.000	0.000	0.000	0.000
10	A	83	CYS	0	-0.023	-0.011	21.485	0.013	0.013	0.000	0.000	0.000	0.000
11	A	84	ASP	-1	-0.699	-0.786	24.379	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	85	GLY	0	0.162	0.011	26.480	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	86	VAL	0	-0.062	0.000	19.953	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	87	LEU	0	0.052	0.012	20.598	0.013	0.013	0.000	0.000	0.000	0.000
15	A	88	VAL	0	0.051	0.028	23.648	0.026	0.026	0.000	0.000	0.000	0.000
16	A	89	ASP	-1	-0.670	-0.800	27.327	-0.186	-0.186	0.000	0.000	0.000	0.000
17	A	90	THR	0	-0.025	-0.041	29.383	0.015	0.015	0.000	0.000	0.000	0.000
18	A	91	GLU	-1	-0.872	-0.942	31.389	-0.140	-0.140	0.000	0.000	0.000	0.000
19	A	92	LYS	1	0.847	0.923	31.872	0.132	0.132	0.000	0.000	0.000	0.000
20	A	93	ASP	-1	-0.735	-0.852	31.671	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	94	GLY	0	0.050	0.027	34.585	0.007	0.007	0.000	0.000	0.000	0.000
22	A	95	HIS	0	-0.026	-0.004	34.075	0.019	0.019	0.000	0.000	0.000	0.000
23	A	96	ARG	1	0.808	0.918	37.534	0.100	0.100	0.000	0.000	0.000	0.000
24	A	97	ILE	0	0.002	0.009	37.883	0.006	0.006	0.000	0.000	0.000	0.000
25	A	98	SER	0	0.023	0.011	39.715	0.003	0.003	0.000	0.000	0.000	0.000
26	A	99	PHE	0	0.009	-0.009	40.534	0.003	0.003	0.000	0.000	0.000	0.000
27	A	100	ASN	0	0.025	0.023	42.779	0.005	0.005	0.000	0.000	0.000	0.000
28	A	101	ASP	-1	-0.780	-0.874	42.805	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	102	THR	0	-0.009	-0.012	45.175	0.004	0.004	0.000	0.000	0.000	0.000
30	A	103	PHE	0	-0.008	-0.013	46.567	0.003	0.003	0.000	0.000	0.000	0.000
31	A	104	LYS	1	0.945	0.971	48.952	0.048	0.048	0.000	0.000	0.000	0.000
32	A	105	GLU	-1	-0.842	-0.895	49.794	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	106	ARG	1	0.837	0.921	51.364	0.064	0.064	0.000	0.000	0.000	0.000
34	A	107	ASP	-1	-0.906	-0.937	53.804	-0.042	-0.042	0.000	0.000	0.000	0.000
35	A	108	LEU	0	-0.004	-0.020	51.658	0.001	0.001	0.000	0.000	0.000	0.000
36	A	109	ASN	0	-0.057	-0.019	53.578	0.001	0.001	0.000	0.000	0.000	0.000
37	A	110	VAL	0	0.030	0.038	48.759	0.000	0.000	0.000	0.000	0.000	0.000
38	A	111	THR	0	-0.022	-0.023	45.660	0.000	0.000	0.000	0.000	0.000	0.000
39	A	112	TRP	0	-0.013	-0.011	43.289	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	113	ASP	-1	-0.751	-0.868	41.671	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	114	VAL	0	-0.007	-0.009	36.294	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	115	ASP	-1	-0.725	-0.843	38.802	-0.100	-0.100	0.000	0.000	0.000	0.000
43	A	116	LEU	0	0.010	0.026	40.269	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	117	TYR	0	-0.046	-0.056	37.014	0.000	0.000	0.000	0.000	0.000	0.000
45	A	118	GLY	0	0.073	0.032	37.683	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	119	GLU	-1	-0.888	-0.936	38.511	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	120	LEU	0	-0.035	-0.019	41.467	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	121	LEU	0	-0.074	-0.025	35.352	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.917	0.971	37.132	0.131	0.131	0.000	0.000	0.000	0.000
50	A	123	ILE	0	-0.032	0.017	40.078	0.001	0.001	0.000	0.000	0.000	0.000
51	A	124	GLY	0	0.049	0.028	41.758	0.001	0.001	0.000	0.000	0.000	0.000
52	A	125	GLY	0	0.041	0.050	40.555	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	126	GLY	0	0.013	0.000	41.499	0.005	0.005	0.000	0.000	0.000	0.000
54	A	127	LYS	1	0.909	0.935	42.899	0.107	0.107	0.000	0.000	0.000	0.000
55	A	128	GLU	-1	-0.757	-0.842	44.598	-0.105	-0.105	0.000	0.000	0.000	0.000
56	A	129	ARG	1	0.904	0.963	38.397	0.130	0.130	0.000	0.000	0.000	0.000
57	A	130	MET	0	0.001	0.009	45.688	0.005	0.005	0.000	0.000	0.000	0.000
58	A	131	THR	0	0.002	0.002	48.149	0.005	0.005	0.000	0.000	0.000	0.000
59	A	132	ALA	0	-0.028	0.003	48.152	0.004	0.004	0.000	0.000	0.000	0.000
60	A	133	TYR	0	0.055	0.022	48.193	0.004	0.004	0.000	0.000	0.000	0.000
61	A	134	PHE	0	0.046	0.009	50.150	0.003	0.003	0.000	0.000	0.000	0.000
62	A	135	ASN	0	-0.014	-0.011	53.342	0.005	0.005	0.000	0.000	0.000	0.000
63	A	136	LYS	1	0.868	0.961	50.986	0.078	0.078	0.000	0.000	0.000	0.000
64	A	137	VAL	0	-0.008	-0.016	51.794	0.002	0.002	0.000	0.000	0.000	0.000
65	A	138	GLY	0	-0.005	0.018	54.799	0.003	0.003	0.000	0.000	0.000	0.000
66	A	139	TRP	0	-0.007	-0.031	54.246	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	140	PRO	0	0.004	0.014	54.787	0.003	0.003	0.000	0.000	0.000	0.000
68	A	141	GLU	-1	-0.824	-0.910	57.605	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	142	LYS	1	0.856	0.912	57.567	0.044	0.044	0.000	0.000	0.000	0.000
70	A	143	ALA	0	-0.011	0.037	57.306	0.000	0.000	0.000	0.000	0.000	0.000
71	A	144	PRO	0	0.057	0.042	58.283	0.002	0.002	0.000	0.000	0.000	0.000
72	A	145	LYS	1	0.883	0.938	60.688	0.045	0.045	0.000	0.000	0.000	0.000
73	A	146	ASP	-1	-0.801	-0.892	62.648	-0.055	-0.055	0.000	0.000	0.000	0.000
74	A	147	GLU	-1	-0.822	-0.913	57.636	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	148	ALA	0	-0.036	-0.021	58.425	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	149	GLU	-1	-0.924	-0.966	58.251	-0.052	-0.052	0.000	0.000	0.000	0.000
77	A	150	ARG	1	0.862	0.923	56.667	0.056	0.056	0.000	0.000	0.000	0.000
78	A	151	LYS	1	0.983	1.006	52.518	0.075	0.075	0.000	0.000	0.000	0.000
79	A	152	GLU	-1	-0.891	-0.947	53.318	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	153	PHE	0	0.015	0.010	53.907	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	154	ILE	0	-0.020	-0.012	49.504	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	155	ALA	0	0.018	0.022	49.400	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	156	GLY	0	0.057	0.027	49.123	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	157	LEU	0	-0.020	-0.010	48.989	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	158	HIS	0	0.032	0.013	41.723	0.000	0.000	0.000	0.000	0.000	0.000
86	A	159	LYS	1	0.849	0.933	44.695	0.069	0.069	0.000	0.000	0.000	0.000
87	A	160	GLN	0	-0.023	-0.010	45.290	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	161	LYS	1	0.851	0.916	38.599	0.112	0.112	0.000	0.000	0.000	0.000
89	A	162	THR	0	-0.094	-0.061	40.045	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	163	GLU	-1	-0.759	-0.845	40.518	-0.080	-0.080	0.000	0.000	0.000	0.000
91	A	164	LEU	0	-0.024	-0.004	41.563	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	165	PHE	0	-0.006	0.002	33.229	0.000	0.000	0.000	0.000	0.000	0.000
93	A	166	MET	0	-0.026	-0.009	34.784	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	167	VAL	0	0.008	0.003	37.318	0.001	0.001	0.000	0.000	0.000	0.000
95	A	168	LEU	0	-0.020	-0.010	37.275	0.003	0.003	0.000	0.000	0.000	0.000
96	A	169	ILE	0	-0.029	-0.019	31.965	0.002	0.002	0.000	0.000	0.000	0.000
97	A	170	GLU	-1	-0.855	-0.927	34.093	-0.088	-0.088	0.000	0.000	0.000	0.000
98	A	171	LYS	1	0.831	0.911	36.022	0.062	0.062	0.000	0.000	0.000	0.000
99	A	172	LYS	1	0.798	0.898	31.751	0.083	0.083	0.000	0.000	0.000	0.000
100	A	173	LEU	0	-0.005	-0.005	34.353	0.005	0.005	0.000	0.000	0.000	0.000
101	A	174	LEU	0	-0.049	-0.013	31.008	0.000	0.000	0.000	0.000	0.000	0.000
102	A	175	PRO	0	-0.015	0.007	29.839	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	176	LEU	0	0.017	-0.017	24.175	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	177	ARG	1	0.769	0.885	23.746	0.236	0.236	0.000	0.000	0.000	0.000
105	A	178	PRO	0	0.045	0.008	23.383	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	179	GLY	0	0.036	0.023	19.720	-0.028	-0.028	0.000	0.000	0.000	0.000
107	A	180	VAL	0	-0.010	-0.005	18.664	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	181	ALA	0	0.017	0.010	19.280	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	182	LYS	1	0.752	0.877	15.458	0.091	0.091	0.000	0.000	0.000	0.000
110	A	183	LEU	0	0.022	0.002	12.341	0.022	0.022	0.000	0.000	0.000	0.000
111	A	184	VAL	0	0.016	0.008	14.686	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	185	ASP	-1	-0.738	-0.818	15.695	-0.086	-0.086	0.000	0.000	0.000	0.000
113	A	186	GLN	0	-0.002	-0.010	12.052	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	187	ALA	0	0.043	0.024	11.095	0.037	0.037	0.000	0.000	0.000	0.000
115	A	188	LEU	0	-0.002	0.008	11.885	0.019	0.019	0.000	0.000	0.000	0.000
116	A	189	THR	0	-0.059	-0.027	14.033	0.065	0.065	0.000	0.000	0.000	0.000
117	A	190	ASN	0	-0.032	-0.025	8.386	0.381	0.381	0.000	0.000	0.000	0.000
118	A	191	GLY	0	0.022	0.030	8.853	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	192	VAL	0	-0.001	0.032	7.093	-0.186	-0.186	0.000	0.000	0.000	0.000
120	A	193	LYS	1	0.824	0.910	9.527	0.855	0.855	0.000	0.000	0.000	0.000
121	A	194	VAL	0	0.053	0.030	12.011	-0.140	-0.140	0.000	0.000	0.000	0.000
122	A	195	ALA	0	-0.001	0.002	14.751	0.071	0.071	0.000	0.000	0.000	0.000
123	A	196	VAL	0	0.022	0.020	17.391	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	197	CYS	0	-0.002	0.013	19.024	0.008	0.008	0.000	0.000	0.000	0.000
125	A	198	SER	0	-0.021	0.003	21.524	0.006	0.006	0.000	0.000	0.000	0.000
126	A	199	THR	0	0.055	0.035	25.115	0.002	0.002	0.000	0.000	0.000	0.000
127	A	200	SER	0	-0.013	-0.008	28.387	0.023	0.023	0.000	0.000	0.000	0.000
128	A	201	ASN	0	0.015	-0.008	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	202	GLU	-1	-0.795	-0.927	28.819	-0.180	-0.180	0.000	0.000	0.000	0.000
130	A	203	LYS	1	0.941	0.991	30.221	0.113	0.113	0.000	0.000	0.000	0.000
131	A	204	ALA	0	0.031	0.008	32.014	0.005	0.005	0.000	0.000	0.000	0.000
132	A	205	VAL	0	0.028	0.008	25.424	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	206	SER	0	0.030	0.015	27.271	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	207	ALA	0	0.013	0.008	28.393	0.006	0.006	0.000	0.000	0.000	0.000
135	A	208	ILE	0	-0.011	-0.011	26.278	0.009	0.009	0.000	0.000	0.000	0.000
136	A	209	VAL	0	-0.003	0.001	23.379	0.006	0.006	0.000	0.000	0.000	0.000
137	A	210	SER	0	0.048	0.015	25.856	0.014	0.014	0.000	0.000	0.000	0.000
138	A	211	CYS	0	-0.063	0.002	28.140	0.018	0.018	0.000	0.000	0.000	0.000
139	A	212	LEU	0	-0.005	0.003	27.650	0.015	0.015	0.000	0.000	0.000	0.000
140	A	213	LEU	0	0.027	0.027	21.722	0.009	0.009	0.000	0.000	0.000	0.000
141	A	214	GLY	0	0.029	0.041	25.104	0.015	0.015	0.000	0.000	0.000	0.000
142	A	215	PRO	0	0.030	0.003	25.784	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	216	GLU	-1	-0.860	-0.900	22.889	-0.031	-0.031	0.000	0.000	0.000	0.000
144	A	217	ARG	1	0.806	0.834	20.880	0.079	0.079	0.000	0.000	0.000	0.000
145	A	218	ALA	0	-0.028	-0.014	21.356	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	219	GLU	-1	-0.913	-0.934	23.336	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	220	LYS	1	0.790	0.890	18.183	0.071	0.071	0.000	0.000	0.000	0.000
148	A	221	ILE	0	-0.010	0.017	18.282	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	222	LYS	1	0.944	0.984	18.684	0.391	0.391	0.000	0.000	0.000	0.000
150	A	223	ILE	0	0.026	0.024	20.264	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	224	PHE	0	0.022	0.037	18.871	0.013	0.013	0.000	0.000	0.000	0.000
152	A	225	ALA	0	0.027	-0.001	23.643	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	226	GLY	0	0.011	0.012	26.816	0.009	0.009	0.000	0.000	0.000	0.000
154	A	227	ASP	-1	-0.887	-0.961	29.536	-0.208	-0.208	0.000	0.000	0.000	0.000
155	A	228	VAL	0	-0.031	0.006	25.629	0.003	0.003	0.000	0.000	0.000	0.000
156	A	229	VAL	0	0.035	0.023	25.051	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	230	PRO	0	0.034	0.017	28.339	0.009	0.009	0.000	0.000	0.000	0.000
158	A	231	LYS	1	0.879	0.943	28.349	0.268	0.268	0.000	0.000	0.000	0.000
159	A	232	LYS	1	0.837	0.928	27.769	0.210	0.210	0.000	0.000	0.000	0.000
160	A	233	LYS	1	0.865	0.955	22.705	0.396	0.396	0.000	0.000	0.000	0.000
161	A	234	PRO	0	0.029	0.016	25.997	0.027	0.027	0.000	0.000	0.000	0.000
162	A	235	ASP	-1	-0.798	-0.887	25.353	-0.362	-0.362	0.000	0.000	0.000	0.000
163	A	236	PRO	0	0.045	0.026	21.288	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	237	ALA	0	-0.012	0.007	21.576	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	238	ILE	0	-0.044	-0.025	21.836	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	239	TYR	0	0.002	-0.045	17.590	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	240	ASN	0	0.021	0.013	17.713	-0.110	-0.110	0.000	0.000	0.000	0.000
168	A	241	LEU	0	0.032	0.032	18.959	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	242	ALA	0	-0.010	0.007	17.461	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	243	ALA	0	0.018	0.002	14.492	-0.022	-0.022	0.000	0.000	0.000	0.000
171	A	244	GLU	-1	-0.867	-0.924	15.500	-0.472	-0.472	0.000	0.000	0.000	0.000
172	A	245	THR	0	-0.051	-0.016	18.050	0.043	0.043	0.000	0.000	0.000	0.000
173	A	246	LEU	0	-0.076	-0.040	13.726	0.044	0.044	0.000	0.000	0.000	0.000
174	A	247	GLY	0	0.015	0.033	14.478	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	248	VAL	0	-0.086	-0.038	10.136	-0.076	-0.076	0.000	0.000	0.000	0.000
176	A	249	ASP	-1	-0.756	-0.859	9.117	-1.372	-1.372	0.000	0.000	0.000	0.000
177	A	250	PRO	0	0.082	0.037	10.009	-0.250	-0.250	0.000	0.000	0.000	0.000
178	A	251	SER	0	0.030	0.014	9.641	-0.199	-0.199	0.000	0.000	0.000	0.000
179	A	252	LYS	1	0.921	0.968	4.681	2.362	2.443	-0.001	-0.002	-0.078	0.000
180	A	253	CYS	0	-0.032	0.011	6.932	-0.228	-0.228	0.000	0.000	0.000	0.000
181	A	254	VAL	0	0.029	0.017	8.473	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	255	VAL	0	0.025	0.011	11.088	0.121	0.121	0.000	0.000	0.000	0.000
183	A	256	VAL	0	0.011	0.017	14.784	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	257	GLU	-1	-0.602	-0.797	17.114	-0.363	-0.363	0.000	0.000	0.000	0.000
185	A	258	ASP	-1	-0.434	-0.744	20.579	-0.281	-0.281	0.000	0.000	0.000	0.000
186	A	259	SER	0	-0.005	0.019	23.835	0.032	0.032	0.000	0.000	0.000	0.000
187	A	260	ALA	0	0.067	0.034	24.443	-0.036	-0.036	0.000	0.000	0.000	0.000
188	A	261	ILE	0	0.030	-0.002	25.423	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	262	GLY	0	-0.011	-0.005	23.714	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	263	LEU	0	-0.003	0.000	19.739	-0.046	-0.046	0.000	0.000	0.000	0.000
191	A	264	ALA	0	0.024	0.013	20.927	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	265	ALA	0	-0.019	0.002	22.411	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.018	0.008	17.105	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	267	LYS	1	0.826	0.909	15.287	0.787	0.787	0.000	0.000	0.000	0.000
195	A	268	ALA	0	0.010	0.014	18.876	-0.020	-0.020	0.000	0.000	0.000	0.000
196	A	269	ALA	0	-0.024	0.013	17.611	0.024	0.024	0.000	0.000	0.000	0.000
197	A	270	GLY	0	-0.010	0.005	16.090	-0.055	-0.055	0.000	0.000	0.000	0.000
198	A	271	MET	0	-0.086	-0.018	12.874	-0.142	-0.142	0.000	0.000	0.000	0.000
199	A	272	THR	0	0.005	0.020	10.512	0.136	0.136	0.000	0.000	0.000	0.000
200	A	273	CYS	0	-0.077	-0.033	12.861	0.042	0.042	0.000	0.000	0.000	0.000
201	A	274	ILE	0	0.025	0.020	11.599	0.023	0.023	0.000	0.000	0.000	0.000
202	A	275	VAL	0	0.023	0.001	15.929	0.030	0.030	0.000	0.000	0.000	0.000
203	A	276	THR	0	-0.035	-0.016	18.698	0.014	0.014	0.000	0.000	0.000	0.000
204	A	277	LYS	1	0.914	0.955	21.120	0.225	0.225	0.000	0.000	0.000	0.000
205	A	278	SER	0	0.000	-0.008	24.731	0.019	0.019	0.000	0.000	0.000	0.000
206	A	279	GLY	0	0.036	0.020	27.407	0.006	0.006	0.000	0.000	0.000	0.000
207	A	280	TYR	0	-0.095	-0.051	31.020	0.010	0.010	0.000	0.000	0.000	0.000
208	A	281	THR	0	-0.013	-0.007	26.624	0.006	0.006	0.000	0.000	0.000	0.000
209	A	282	ALA	0	0.050	0.033	27.908	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	283	ASP	-1	-0.829	-0.892	28.751	-0.174	-0.174	0.000	0.000	0.000	0.000
211	A	284	GLU	-1	-0.687	-0.807	28.097	-0.244	-0.244	0.000	0.000	0.000	0.000
212	A	285	ASP	-1	-0.763	-0.850	27.358	-0.270	-0.270	0.000	0.000	0.000	0.000
213	A	286	PHE	0	-0.018	-0.034	22.459	-0.025	-0.025	0.000	0.000	0.000	0.000
214	A	287	GLU	-1	-0.888	-0.907	22.377	-0.301	-0.301	0.000	0.000	0.000	0.000
215	A	288	ASN	0	0.063	0.053	21.192	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	289	ALA	0	-0.018	-0.004	18.634	-0.072	-0.072	0.000	0.000	0.000	0.000
217	A	290	ASP	-1	-0.766	-0.844	13.582	-0.892	-0.892	0.000	0.000	0.000	0.000
218	A	291	ALA	0	0.031	0.015	14.270	0.012	0.012	0.000	0.000	0.000	0.000
219	A	292	VAL	0	0.010	0.011	16.243	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	293	PHE	0	0.028	0.023	14.684	0.034	0.034	0.000	0.000	0.000	0.000
221	A	294	ASP	-1	-0.797	-0.876	20.294	-0.158	-0.158	0.000	0.000	0.000	0.000
222	A	295	CYS	0	-0.045	-0.023	21.475	0.010	0.010	0.000	0.000	0.000	0.000
223	A	296	ILE	0	-0.024	0.001	16.312	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	297	GLY	0	0.051	0.029	18.340	0.026	0.026	0.000	0.000	0.000	0.000
225	A	298	ASP	-1	-0.729	-0.848	19.305	-0.073	-0.073	0.000	0.000	0.000	0.000
226	A	299	PRO	0	0.022	0.042	19.103	0.002	0.002	0.000	0.000	0.000	0.000
227	A	300	PRO	0	-0.055	-0.025	21.615	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	301	GLU	-1	-0.928	-0.998	22.596	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	302	GLU	-1	-0.833	-0.899	15.896	0.053	0.053	0.000	0.000	0.000	0.000
230	A	303	ARG	1	0.800	0.898	17.917	0.125	0.125	0.000	0.000	0.000	0.000
231	A	304	PHE	0	0.035	0.019	12.417	-0.012	-0.012	0.000	0.000	0.000	0.000
232	A	305	ASP	-1	-0.738	-0.856	10.605	0.160	0.160	0.000	0.000	0.000	0.000
233	A	306	LEU	0	0.050	0.005	8.079	-0.217	-0.217	0.000	0.000	0.000	0.000
234	A	307	ALA	0	0.017	0.012	6.159	-0.524	-0.524	0.000	0.000	0.000	0.000
235	A	308	PHE	0	0.014	0.014	5.905	-0.526	-0.526	0.000	0.000	0.000	0.000
236	A	309	CYS	0	-0.030	-0.011	7.950	-0.239	-0.239	0.000	0.000	0.000	0.000
237	A	310	GLY	0	0.017	0.006	3.923	-0.574	-0.517	-0.001	-0.028	-0.028	0.000
238	A	311	SER	0	-0.045	-0.033	4.404	-0.975	-0.784	-0.001	-0.022	-0.167	0.000
239	A	312	LEU	0	-0.016	0.011	5.425	0.121	0.121	0.000	0.000	0.000	0.000
240	A	313	LEU	0	0.008	0.011	4.426	0.110	0.231	-0.001	-0.010	-0.110	0.000
241	A	314	ARG	1	0.899	0.975	5.135	0.648	0.648	0.000	0.000	0.000	0.000
242	A	315	LYS	1	0.870	0.945	7.659	1.736	1.736	0.000	0.000	0.000	0.000
243	A	316	GLN	0	0.026	0.037	11.293	0.085	0.085	0.000	0.000	0.000	0.000
244	A	317	PHE	0	0.027	0.034	12.564	0.021	0.021	0.000	0.000	0.000	0.000
245	A	318	VAL	0	-0.005	0.004	16.613	0.046	0.046	0.000	0.000	0.000	0.000
246	A	319	SER	-1	-0.815	-0.877	19.236	-0.210	-0.210	0.000	0.000	0.000	0.000
247	A	401	MG2	2	0.592	1.625	25.947	0.605	0.605	0.000	0.000	0.000	0.000
248	A	501	HOH	0	0.042	0.023	38.202	0.001	0.001	0.000	0.000	0.000	0.000
249	A	502	HOH	0	0.037	0.021	49.272	0.000	0.000	0.000	0.000	0.000	0.000
250	A	503	HOH	0	-0.044	-0.059	24.360	0.005	0.005	0.000	0.000	0.000	0.000
251	A	504	HOH	0	0.046	0.030	31.783	0.000	0.000	0.000	0.000	0.000	0.000
252	A	505	HOH	0	-0.006	0.002	47.949	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	506	HOH	0	0.019	0.013	33.840	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	507	HOH	0	0.007	-0.008	52.134	0.001	0.001	0.000	0.000	0.000	0.000
255	A	508	HOH	0	-0.071	-0.059	32.159	0.004	0.004	0.000	0.000	0.000	0.000
256	A	509	HOH	0	0.014	0.014	28.450	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	510	HOH	0	-0.048	-0.042	45.606	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	511	HOH	0	-0.045	-0.036	40.214	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	513	HOH	0	-0.048	-0.037	30.622	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	514	HOH	0	-0.066	-0.043	25.039	0.005	0.005	0.000	0.000	0.000	0.000
261	A	515	HOH	0	-0.059	-0.042	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	516	HOH	0	0.045	-0.035	27.643	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	517	HOH	0	-0.015	-0.009	6.872	-0.162	-0.162	0.000	0.000	0.000	0.000
264	A	518	HOH	0	-0.023	-0.023	48.746	0.001	0.001	0.000	0.000	0.000	0.000
265	A	519	HOH	0	0.011	0.004	53.002	0.000	0.000	0.000	0.000	0.000	0.000
266	A	520	HOH	0	-0.039	-0.029	13.792	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	521	HOH	0	-0.030	-0.027	29.444	0.003	0.003	0.000	0.000	0.000	0.000
268	A	522	HOH	0	-0.004	-0.026	25.490	0.009	0.009	0.000	0.000	0.000	0.000
269	A	523	HOH	0	-0.040	-0.029	16.294	0.000	0.000	0.000	0.000	0.000	0.000
270	A	524	HOH	0	0.009	0.002	42.727	0.000	0.000	0.000	0.000	0.000	0.000
271	A	525	HOH	0	-0.034	-0.027	30.892	0.003	0.003	0.000	0.000	0.000	0.000
272	A	526	HOH	0	0.044	-0.029	24.459	0.012	0.012	0.000	0.000	0.000	0.000
273	A	527	HOH	0	-0.056	-0.042	14.904	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	528	HOH	0	-0.082	-0.056	28.300	0.005	0.005	0.000	0.000	0.000	0.000
275	A	529	HOH	0	-0.063	-0.053	27.965	0.001	0.001	0.000	0.000	0.000	0.000
276	A	530	HOH	0	-0.028	-0.017	55.478	0.000	0.000	0.000	0.000	0.000	0.000
277	A	531	HOH	0	-0.008	-0.001	10.964	-0.085	-0.085	0.000	0.000	0.000	0.000
278	A	532	HOH	0	-0.010	-0.012	45.815	0.001	0.001	0.000	0.000	0.000	0.000
279	A	533	HOH	0	-0.003	-0.009	5.397	-0.157	-0.157	0.000	0.000	0.000	0.000
280	A	534	HOH	0	-0.036	-0.026	22.207	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	535	HOH	0	-0.044	-0.033	45.034	0.000	0.000	0.000	0.000	0.000	0.000
282	A	536	HOH	0	-0.005	-0.015	27.806	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	537	HOH	0	0.042	0.035	43.396	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	538	HOH	0	-0.026	-0.021	59.112	0.000	0.000	0.000	0.000	0.000	0.000
285	A	539	HOH	0	-0.060	-0.038	17.174	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	540	HOH	0	0.011	0.006	46.159	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	541	HOH	0	-0.005	-0.008	10.427	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	542	HOH	0	-0.026	-0.022	25.414	0.007	0.007	0.000	0.000	0.000	0.000
289	A	543	HOH	0	-0.029	-0.026	20.091	0.012	0.012	0.000	0.000	0.000	0.000
290	A	544	HOH	0	-0.022	-0.021	30.668	0.003	0.003	0.000	0.000	0.000	0.000
291	A	545	HOH	0	-0.026	-0.022	10.165	0.004	0.004	0.000	0.000	0.000	0.000
292	A	546	HOH	0	-0.017	-0.014	29.159	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	547	HOH	0	0.019	0.020	8.299	-0.058	-0.058	0.000	0.000	0.000	0.000
294	A	548	HOH	0	0.004	0.011	43.135	0.002	0.002	0.000	0.000	0.000	0.000
295	A	549	HOH	0	-0.045	-0.030	42.043	0.002	0.002	0.000	0.000	0.000	0.000
296	A	550	HOH	0	0.005	0.010	18.701	0.014	0.014	0.000	0.000	0.000	0.000
297	A	551	HOH	0	-0.022	-0.021	22.884	0.004	0.004	0.000	0.000	0.000	0.000
298	A	552	HOH	0	-0.044	-0.030	23.308	0.000	0.000	0.000	0.000	0.000	0.000
299	A	553	HOH	0	0.009	0.025	47.299	0.000	0.000	0.000	0.000	0.000	0.000
300	A	554	HOH	0	-0.029	-0.023	17.098	-0.008	-0.008	0.000	0.000	0.000	0.000
301	A	555	HOH	0	-0.027	-0.020	35.883	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	556	HOH	0	-0.051	-0.034	53.597	0.000	0.000	0.000	0.000	0.000	0.000
303	A	557	HOH	0	-0.015	-0.018	13.242	0.013	0.013	0.000	0.000	0.000	0.000
304	A	558	HOH	0	0.010	0.002	3.499	-0.554	-0.384	0.002	-0.067	-0.105	0.000
305	A	559	HOH	0	-0.016	-0.013	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	560	HOH	0	-0.015	-0.019	11.406	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	561	HOH	0	-0.020	-0.007	25.152	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	562	HOH	0	-0.031	-0.021	25.198	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	563	HOH	0	-0.042	-0.025	3.693	0.529	0.745	0.008	-0.111	-0.113	-0.001
310	A	564	HOH	0	-0.050	-0.037	56.937	0.000	0.000	0.000	0.000	0.000	0.000
311	A	565	HOH	0	-0.043	-0.031	58.271	0.000	0.000	0.000	0.000	0.000	0.000
312	A	566	HOH	0	-0.016	-0.017	22.215	0.004	0.004	0.000	0.000	0.000	0.000
313	A	567	HOH	0	-0.025	-0.014	29.757	0.000	0.000	0.000	0.000	0.000	0.000
314	A	568	HOH	0	-0.006	0.006	35.693	0.003	0.003	0.000	0.000	0.000	0.000
315	A	569	HOH	0	-0.013	-0.014	13.925	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	570	HOH	0	0.022	0.014	50.735	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	571	HOH	0	-0.061	-0.040	47.767	0.001	0.001	0.000	0.000	0.000	0.000
318	A	572	HOH	0	-0.058	-0.046	20.735	0.017	0.017	0.000	0.000	0.000	0.000
319	A	573	HOH	0	-0.053	-0.037	6.101	0.143	0.143	0.000	0.000	0.000	0.000
320	A	574	HOH	0	-0.040	-0.022	12.747	0.009	0.009	0.000	0.000	0.000	0.000
321	A	575	HOH	0	-0.012	0.000	57.275	0.000	0.000	0.000	0.000	0.000	0.000
322	A	576	HOH	0	-0.026	-0.015	10.705	0.075	0.075	0.000	0.000	0.000	0.000
323	A	577	HOH	0	0.002	-0.002	50.364	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	578	HOH	0	-0.034	-0.020	30.818	0.005	0.005	0.000	0.000	0.000	0.000
325	A	579	HOH	0	0.008	0.008	46.297	0.002	0.002	0.000	0.000	0.000	0.000
326	A	580	HOH	0	0.015	0.010	55.394	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	581	HOH	0	0.002	0.006	16.341	0.000	0.000	0.000	0.000	0.000	0.000
328	A	582	HOH	0	0.015	0.018	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	583	HOH	0	0.031	0.021	26.208	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	584	HOH	0	0.029	0.017	13.905	-0.031	-0.031	0.000	0.000	0.000	0.000
331	A	585	HOH	0	0.037	0.025	21.622	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	586	HOH	0	-0.035	-0.018	14.487	-0.030	-0.030	0.000	0.000	0.000	0.000
333	A	587	HOH	0	0.040	0.020	37.888	0.002	0.002	0.000	0.000	0.000	0.000
334	A	588	HOH	0	-0.010	-0.015	9.123	-0.088	-0.088	0.000	0.000	0.000	0.000
335	A	589	HOH	0	0.006	0.004	26.797	-0.011	-0.011	0.000	0.000	0.000	0.000
336	A	590	HOH	0	0.001	0.001	44.784	0.001	0.001	0.000	0.000	0.000	0.000
337	A	591	HOH	0	0.003	0.023	33.214	0.004	0.004	0.000	0.000	0.000	0.000
338	A	592	HOH	0	-0.027	-0.041	45.492	0.001	0.001	0.000	0.000	0.000	0.000
339	A	593	HOH	0	0.042	0.022	19.309	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	595	HOH	0	0.019	0.006	37.274	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	596	HOH	0	0.026	0.015	20.033	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	602	HOH	0	0.074	0.000	27.044	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	659	HOH	0	0.012	0.011	23.465	0.000	0.000	0.000	0.000	0.000	0.000
344	A	660	HOH	0	-0.011	-0.006	21.155	0.010	0.010	0.000	0.000	0.000	0.000
345	A	661	HOH	0	-0.001	-0.002	30.304	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	662	HOH	0	0.011	-0.002	21.700	0.005	0.005	0.000	0.000	0.000	0.000
347	A	663	HOH	0	0.020	0.008	29.782	0.007	0.007	0.000	0.000	0.000	0.000
348	A	664	HOH	0	-0.063	-0.046	47.945	0.001	0.001	0.000	0.000	0.000	0.000
349	A	665	HOH	0	-0.042	-0.031	21.727	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	666	HOH	0	-0.010	-0.019	25.124	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	668	HOH	0	0.016	0.010	10.199	-0.056	-0.056	0.000	0.000	0.000	0.000
352	A	669	HOH	0	0.014	0.000	7.808	0.048	0.048	0.000	0.000	0.000	0.000
353	A	671	HOH	0	-0.041	-0.029	51.888	0.001	0.001	0.000	0.000	0.000	0.000
354	A	672	HOH	0	-0.006	-0.007	35.217	0.001	0.001	0.000	0.000	0.000	0.000
355	A	673	HOH	0	-0.034	-0.051	31.967	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	674	HOH	0	-0.006	0.002	29.838	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	675	HOH	0	-0.033	-0.023	48.696	0.002	0.002	0.000	0.000	0.000	0.000
358	A	676	HOH	0	-0.010	-0.041	30.670	0.002	0.002	0.000	0.000	0.000	0.000
359	A	677	HOH	0	-0.010	0.003	9.605	0.147	0.147	0.000	0.000	0.000	0.000
360	A	678	HOH	0	-0.058	-0.047	46.786	0.000	0.000	0.000	0.000	0.000	0.000
361	A	679	HOH	0	-0.020	-0.019	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	680	HOH	0	0.033	0.024	60.075	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	681	HOH	0	-0.030	-0.011	16.977	0.027	0.027	0.000	0.000	0.000	0.000
364	A	682	HOH	0	0.007	0.002	53.326	0.001	0.001	0.000	0.000	0.000	0.000
365	A	683	HOH	0	-0.007	-0.015	24.774	-0.016	-0.016	0.000	0.000	0.000	0.000
366	A	684	HOH	0	-0.002	0.005	25.837	0.000	0.000	0.000	0.000	0.000	0.000
367	A	685	HOH	0	-0.021	-0.010	29.579	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	686	HOH	0	0.012	0.004	26.929	-0.006	-0.006	0.000	0.000	0.000	0.000
369	A	687	HOH	0	-0.017	-0.009	15.263	-0.036	-0.036	0.000	0.000	0.000	0.000
370	A	688	HOH	0	-0.044	-0.039	27.851	0.001	0.001	0.000	0.000	0.000	0.000
371	A	689	HOH	0	-0.023	-0.008	23.434	0.009	0.009	0.000	0.000	0.000	0.000
372	A	690	HOH	0	0.009	0.003	26.462	-0.006	-0.006	0.000	0.000	0.000	0.000
373	A	691	HOH	0	0.000	-0.006	42.433	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	692	HOH	0	0.001	-0.002	28.805	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	693	HOH	0	0.009	-0.006	25.849	0.002	0.002	0.000	0.000	0.000	0.000
376	A	694	HOH	0	0.001	0.005	27.653	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	696	HOH	0	-0.043	-0.031	23.346	0.004	0.004	0.000	0.000	0.000	0.000
378	A	697	HOH	0	0.016	0.012	26.197	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	698	HOH	0	0.012	0.005	43.403	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	699	HOH	0	-0.037	-0.019	8.766	-0.021	-0.021	0.000	0.000	0.000	0.000
381	A	700	HOH	0	-0.032	-0.024	43.079	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	702	HOH	0	-0.003	-0.006	36.607	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	703	HOH	0	0.001	-0.006	25.050	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	704	HOH	0	0.018	0.010	53.501	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	705	HOH	0	-0.006	-0.001	31.826	0.006	0.006	0.000	0.000	0.000	0.000
386	A	706	HOH	0	0.003	0.003	19.301	-0.007	-0.007	0.000	0.000	0.000	0.000
387	A	707	HOH	0	-0.027	-0.024	39.158	-0.003	-0.003	0.000	0.000	0.000	0.000
388	A	708	HOH	0	0.037	0.022	24.138	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	709	HOH	0	-0.025	-0.012	51.300	0.000	0.000	0.000	0.000	0.000	0.000
390	A	710	HOH	0	-0.042	-0.033	5.524	-0.107	-0.107	0.000	0.000	0.000	0.000
391	A	711	HOH	0	-0.019	-0.029	24.653	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	713	HOH	0	-0.002	-0.008	20.541	0.021	0.021	0.000	0.000	0.000	0.000
393	A	714	HOH	0	0.000	-0.011	52.460	0.000	0.000	0.000	0.000	0.000	0.000
394	A	715	HOH	0	-0.023	-0.020	21.058	0.013	0.013	0.000	0.000	0.000	0.000
395	A	716	HOH	0	-0.017	-0.016	2.486	0.261	1.069	0.349	-0.585	-0.572	-0.005
396	A	717	HOH	0	-0.006	-0.002	24.016	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	718	HOH	0	-0.042	-0.042	16.648	-0.010	-0.010	0.000	0.000	0.000	0.000
398	A	719	HOH	0	-0.008	-0.003	16.505	0.014	0.014	0.000	0.000	0.000	0.000
399	A	720	HOH	0	0.022	0.015	24.010	-0.007	-0.007	0.000	0.000	0.000	0.000
400	A	723	HOH	0	-0.047	-0.036	33.616	0.002	0.002	0.000	0.000	0.000	0.000
401	A	726	HOH	0	-0.041	-0.031	7.970	0.170	0.170	0.000	0.000	0.000	0.000
402	A	727	HOH	0	-0.007	-0.004	28.421	0.004	0.004	0.000	0.000	0.000	0.000
403	A	728	HOH	0	0.009	-0.004	10.282	-0.011	-0.011	0.000	0.000	0.000	0.000
404	A	730	HOH	0	-0.020	-0.020	13.688	-0.038	-0.038	0.000	0.000	0.000	0.000
405	A	731	HOH	0	-0.044	-0.037	11.840	0.066	0.066	0.000	0.000	0.000	0.000
406	A	732	HOH	0	-0.023	-0.019	14.608	0.029	0.029	0.000	0.000	0.000	0.000
407	A	734	HOH	0	0.010	0.013	42.230	-0.002	-0.002	0.000	0.000	0.000	0.000
408	A	735	HOH	0	0.028	0.027	44.437	0.001	0.001	0.000	0.000	0.000	0.000
409	A	736	HOH	0	-0.023	-0.020	43.415	0.000	0.000	0.000	0.000	0.000	0.000
410	A	742	HOH	0	0.010	0.013	55.149	0.000	0.000	0.000	0.000	0.000	0.000
411	A	744	HOH	0	-0.040	-0.018	27.909	0.005	0.005	0.000	0.000	0.000	0.000
412	A	747	HOH	0	-0.021	-0.028	20.259	0.002	0.002	0.000	0.000	0.000	0.000
413	A	749	HOH	0	-0.046	-0.044	20.332	-0.011	-0.011	0.000	0.000	0.000	0.000
414	A	751	HOH	0	0.026	0.018	19.314	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	753	HOH	0	-0.037	-0.024	35.722	0.001	0.001	0.000	0.000	0.000	0.000
416	A	754	HOH	0	-0.014	-0.018	60.766	0.000	0.000	0.000	0.000	0.000	0.000
417	A	755	HOH	0	-0.005	-0.008	9.962	0.068	0.068	0.000	0.000	0.000	0.000
418	A	756	HOH	0	-0.033	-0.022	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	757	HOH	0	-0.049	-0.030	45.748	0.000	0.000	0.000	0.000	0.000	0.000
420	A	758	HOH	0	-0.041	-0.031	37.685	0.000	0.000	0.000	0.000	0.000	0.000
421	A	760	HOH	0	-0.057	-0.041	23.507	0.004	0.004	0.000	0.000	0.000	0.000
422	A	762	HOH	0	-0.034	-0.040	6.814	-0.232	-0.232	0.000	0.000	0.000	0.000
423	A	764	HOH	0	-0.015	-0.006	13.585	0.010	0.010	0.000	0.000	0.000	0.000
424	A	765	HOH	0	-0.006	-0.017	10.267	-0.027	-0.027	0.000	0.000	0.000	0.000
425	A	766	HOH	0	-0.037	-0.031	25.987	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	767	HOH	0	-0.005	-0.002	30.214	0.004	0.004	0.000	0.000	0.000	0.000
427	A	768	HOH	0	-0.042	-0.030	32.333	0.004	0.004	0.000	0.000	0.000	0.000
428	A	769	HOH	0	0.048	0.037	23.982	-0.012	-0.012	0.000	0.000	0.000	0.000
429	A	771	HOH	0	-0.006	-0.015	15.502	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	772	HOH	0	-0.012	-0.012	34.287	0.000	0.000	0.000	0.000	0.000	0.000
431	A	773	HOH	0	0.009	0.016	7.388	-0.278	-0.278	0.000	0.000	0.000	0.000
432	A	775	HOH	0	-0.051	-0.056	44.422	0.002	0.002	0.000	0.000	0.000	0.000
433	A	776	HOH	0	-0.008	-0.012	13.415	0.023	0.023	0.000	0.000	0.000	0.000
434	A	777	HOH	0	-0.025	-0.022	13.890	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	778	HOH	0	-0.001	-0.004	44.155	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	779	HOH	0	0.011	0.010	11.354	-0.038	-0.038	0.000	0.000	0.000	0.000
437	A	780	HOH	0	-0.045	-0.039	21.529	0.009	0.009	0.000	0.000	0.000	0.000
438	A	781	HOH	0	-0.026	-0.008	57.127	0.001	0.001	0.000	0.000	0.000	0.000
439	A	782	HOH	0	-0.032	-0.025	18.898	-0.011	-0.011	0.000	0.000	0.000	0.000
440	A	786	HOH	0	-0.070	-0.071	23.621	0.008	0.008	0.000	0.000	0.000	0.000
441	A	787	HOH	0	-0.035	-0.033	56.518	0.000	0.000	0.000	0.000	0.000	0.000
442	A	791	HOH	0	-0.053	-0.036	17.058	0.008	0.008	0.000	0.000	0.000	0.000
443	A	792	HOH	0	-0.034	-0.035	46.974	0.001	0.001	0.000	0.000	0.000	0.000
444	A	793	HOH	0	-0.044	-0.034	57.481	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	794	HOH	0	-0.018	-0.020	22.717	0.008	0.008	0.000	0.000	0.000	0.000
446	A	795	HOH	0	-0.045	-0.032	40.221	0.000	0.000	0.000	0.000	0.000	0.000
447	A	797	HOH	0	-0.028	-0.017	29.463	0.005	0.005	0.000	0.000	0.000	0.000
448	A	799	HOH	0	-0.010	-0.012	27.064	0.005	0.005	0.000	0.000	0.000	0.000
449	A	802	HOH	0	-0.026	-0.021	31.360	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	804	HOH	0	-0.028	-0.021	29.197	0.005	0.005	0.000	0.000	0.000	0.000
451	A	805	HOH	0	-0.018	-0.014	26.458	0.002	0.002	0.000	0.000	0.000	0.000
452	A	806	HOH	0	-0.033	-0.031	17.465	0.014	0.014	0.000	0.000	0.000	0.000
453	A	815	HOH	0	-0.023	-0.024	16.862	0.001	0.001	0.000	0.000	0.000	0.000
454	A	822	HOH	0	-0.043	-0.032	55.054	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	831	HOH	0	-0.060	-0.045	9.146	-0.053	-0.053	0.000	0.000	0.000	0.000
456	A	832	HOH	0	-0.043	-0.025	30.005	0.003	0.003	0.000	0.000	0.000	0.000
457	A	834	HOH	0	-0.016	-0.016	58.309	0.000	0.000	0.000	0.000	0.000	0.000
458	A	835	HOH	0	-0.039	-0.026	32.073	0.003	0.003	0.000	0.000	0.000	0.000
459	A	838	HOH	0	0.031	0.023	24.803	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	844	HOH	0	-0.029	-0.020	58.666	-0.001	-0.001	0.000	0.000	0.000	0.000
461	A	850	HOH	0	0.033	0.024	50.420	-0.001	-0.001	0.000	0.000	0.000	0.000
462	A	851	HOH	0	-0.092	-0.076	23.022	0.014	0.014	0.000	0.000	0.000	0.000
463	A	861	HOH	0	-0.046	-0.043	17.676	0.008	0.008	0.000	0.000	0.000	0.000
464	A	862	HOH	0	0.028	0.020	30.727	0.004	0.004	0.000	0.000	0.000	0.000
465	A	867	HOH	0	-0.005	-0.002	31.542	0.005	0.005	0.000	0.000	0.000	0.000
466	A	868	HOH	0	-0.027	-0.020	27.742	0.005	0.005	0.000	0.000	0.000	0.000
467	A	869	HOH	0	-0.003	-0.014	30.048	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:THR)