FMO DATABASE

FMODB ID: PK2K3

Calculation Name: 1INL-A-Xray30

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1INL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZC2

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	471
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5155200.965366
FMO2-HF: Nuclear repulsion	5024611.540247
FMO2-HF: Total energy	-130589.425119
FMO2-MP2: Total energy	-130964.312325

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:ACE)

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

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.
-0.406	0.328	-0.01	-0.361	-0.362	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.004

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].
3	A	3	THR	0	0.021	0.019	3.868	1.148	1.882	-0.010	-0.361	-0.362
4	A	4	LEU	0	0.075	0.016	7.170	-0.037	-0.037	0.000	0.000	0.000
5	A	5	LYS	1	1.027	1.021	10.033	0.396	0.396	0.000	0.000	0.000
6	A	6	GLU	-1	-0.887	-0.931	6.915	-1.954	-1.954	0.000	0.000	0.000
7	A	7	LEU	0	-0.028	-0.020	5.676	0.010	0.010	0.000	0.000	0.000
8	A	8	GLU	-1	-0.837	-0.902	9.961	-0.162	-0.162	0.000	0.000	0.000
9	A	9	ARG	1	0.856	0.932	11.258	0.445	0.445	0.000	0.000	0.000
10	A	10	GLU	-1	-0.879	-0.936	16.559	-0.192	-0.192	0.000	0.000	0.000
11	A	11	LEU	0	0.002	0.015	19.765	0.005	0.005	0.000	0.000	0.000
12	A	12	GLN	0	-0.038	0.000	21.268	0.021	0.021	0.000	0.000	0.000
13	A	13	PRO	0	0.090	0.059	23.815	0.006	0.006	0.000	0.000	0.000
14	A	14	ARG	1	0.886	0.948	23.312	0.045	0.045	0.000	0.000	0.000
15	A	15	GLN	0	0.015	-0.009	27.587	-0.001	-0.001	0.000	0.000	0.000
16	A	16	HIS	0	0.019	0.011	23.969	0.006	0.006	0.000	0.000	0.000
17	A	17	LEU	0	-0.015	0.013	25.168	0.004	0.004	0.000	0.000	0.000
18	A	18	TRP	0	0.004	-0.025	29.640	-0.005	-0.005	0.000	0.000	0.000
19	A	19	TYR	0	0.028	0.016	33.190	0.002	0.002	0.000	0.000	0.000
20	A	20	PHE	0	-0.011	-0.027	35.484	0.000	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.742	-0.839	39.059	-0.023	-0.023	0.000	0.000	0.000
22	A	22	TYR	0	-0.031	-0.033	41.846	0.001	0.001	0.000	0.000	0.000
23	A	23	TYR	0	0.022	0.037	45.311	0.000	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.042	-0.018	48.531	0.001	0.001	0.000	0.000	0.000
25	A	25	GLY	0	-0.019	0.003	51.562	0.000	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.049	-0.028	48.228	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.025	0.017	49.255	0.001	0.001	0.000	0.000	0.000
28	A	28	VAL	0	-0.050	-0.018	48.671	0.000	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.053	0.022	45.208	0.000	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.042	0.007	41.592	0.000	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.016	-0.002	37.716	0.000	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.001	0.009	35.763	-0.003	-0.003	0.000	0.000	0.000
33	A	33	LYS	1	0.855	0.940	30.388	0.041	0.041	0.000	0.000	0.000
34	A	34	MET	0	0.004	0.015	29.592	-0.003	-0.003	0.000	0.000	0.000
35	A	35	ASN	0	-0.066	-0.056	24.717	0.004	0.004	0.000	0.000	0.000
36	A	36	ARG	1	0.891	0.944	20.876	0.121	0.121	0.000	0.000	0.000
37	A	37	VAL	0	0.030	0.013	25.629	0.003	0.003	0.000	0.000	0.000
38	A	38	ILE	0	-0.062	-0.019	25.820	-0.006	-0.006	0.000	0.000	0.000
39	A	39	TYR	0	0.036	0.009	27.134	-0.003	-0.003	0.000	0.000	0.000
40	A	40	SER	0	0.017	0.025	29.413	0.002	0.002	0.000	0.000	0.000
41	A	41	GLY	0	-0.008	0.006	30.898	-0.001	-0.001	0.000	0.000	0.000
42	A	42	GLN	0	-0.003	0.008	33.562	0.001	0.001	0.000	0.000	0.000
43	A	43	SER	0	-0.030	-0.031	36.673	0.001	0.001	0.000	0.000	0.000
44	A	44	ASP	-1	-0.918	-0.966	39.473	-0.012	-0.012	0.000	0.000	0.000
45	A	45	ILE	0	-0.042	-0.012	42.604	0.001	0.001	0.000	0.000	0.000
46	A	46	GLN	0	0.019	0.000	41.142	0.002	0.002	0.000	0.000	0.000
47	A	47	ARG	1	0.820	0.898	32.201	0.020	0.020	0.000	0.000	0.000
48	A	48	ILE	0	-0.005	0.008	34.929	-0.001	-0.001	0.000	0.000	0.000
49	A	49	ASP	-1	-0.792	-0.871	33.062	-0.029	-0.029	0.000	0.000	0.000
50	A	50	ILE	0	0.029	0.024	31.735	-0.001	-0.001	0.000	0.000	0.000
51	A	51	PHE	0	-0.019	-0.019	29.853	-0.004	-0.004	0.000	0.000	0.000
52	A	52	GLU	-1	-0.775	-0.863	27.160	-0.092	-0.092	0.000	0.000	0.000
53	A	53	ASN	0	0.013	-0.005	30.143	0.001	0.001	0.000	0.000	0.000
54	A	54	PRO	0	-0.053	-0.046	29.978	-0.002	-0.002	0.000	0.000	0.000
55	A	55	ASP	-1	-0.847	-0.907	32.077	-0.047	-0.047	0.000	0.000	0.000
56	A	56	LEU	0	-0.003	-0.026	35.781	0.000	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.040	0.042	32.980	0.000	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.017	-0.021	31.204	0.001	0.001	0.000	0.000	0.000
59	A	59	VAL	0	0.002	0.007	33.542	0.003	0.003	0.000	0.000	0.000
60	A	60	PHE	0	-0.018	-0.016	34.683	-0.002	-0.002	0.000	0.000	0.000
61	A	61	ALA	0	0.036	0.015	36.879	0.002	0.002	0.000	0.000	0.000
62	A	62	LEU	0	0.022	0.008	38.103	-0.001	-0.001	0.000	0.000	0.000
63	A	63	ASP	-1	-0.764	-0.873	40.026	-0.016	-0.016	0.000	0.000	0.000
64	A	64	GLY	0	-0.033	-0.018	39.297	0.002	0.002	0.000	0.000	0.000
65	A	65	ILE	0	0.033	0.032	40.290	0.001	0.001	0.000	0.000	0.000
66	A	66	THR	0	-0.054	-0.038	39.971	-0.002	-0.002	0.000	0.000	0.000
67	A	67	MET	0	0.005	0.032	40.843	0.001	0.001	0.000	0.000	0.000
68	A	68	THR	0	0.027	0.013	39.514	0.000	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.035	-0.033	38.155	-0.002	-0.002	0.000	0.000	0.000
70	A	70	GLU	-1	-0.803	-0.911	34.085	-0.066	-0.066	0.000	0.000	0.000
71	A	71	LYS	1	0.942	0.977	38.065	0.045	0.045	0.000	0.000	0.000
72	A	72	ASP	-1	-0.719	-0.812	39.907	-0.034	-0.034	0.000	0.000	0.000
73	A	73	GLU	-1	-0.674	-0.793	41.152	-0.039	-0.039	0.000	0.000	0.000
74	A	74	PHE	0	-0.034	-0.020	43.831	0.002	0.002	0.000	0.000	0.000
75	A	75	MET	0	-0.025	-0.004	45.893	0.002	0.002	0.000	0.000	0.000
76	A	76	TYR	0	0.031	0.010	47.236	0.002	0.002	0.000	0.000	0.000
77	A	77	HIS	1	0.804	0.887	43.868	0.034	0.034	0.000	0.000	0.000
78	A	78	GLU	-1	-0.754	-0.860	48.925	-0.032	-0.032	0.000	0.000	0.000
79	A	79	MET	0	-0.024	0.007	51.254	0.001	0.001	0.000	0.000	0.000
80	A	80	LEU	0	0.004	0.026	51.231	0.001	0.001	0.000	0.000	0.000
81	A	81	ALA	0	0.012	0.001	52.159	0.001	0.001	0.000	0.000	0.000
82	A	82	HIS	0	0.002	-0.007	51.294	0.002	0.002	0.000	0.000	0.000
83	A	83	VAL	0	0.013	0.033	56.032	0.001	0.001	0.000	0.000	0.000
84	A	84	PRO	0	-0.013	-0.009	57.404	0.001	0.001	0.000	0.000	0.000
85	A	85	MET	0	-0.023	0.002	55.643	0.001	0.001	0.000	0.000	0.000
86	A	86	PHE	0	0.036	0.014	56.502	0.000	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.060	0.016	60.993	0.001	0.001	0.000	0.000	0.000
88	A	88	HIS	0	0.003	0.013	62.581	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.039	0.009	64.126	-0.001	-0.001	0.000	0.000	0.000
90	A	90	ASN	0	-0.016	0.002	63.646	-0.001	-0.001	0.000	0.000	0.000
91	A	91	PRO	0	0.011	0.037	59.562	0.000	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.945	0.999	59.751	0.018	0.018	0.000	0.000	0.000
93	A	93	LYS	1	0.897	0.957	58.232	0.018	0.018	0.000	0.000	0.000
94	A	94	VAL	0	0.019	0.001	55.019	0.001	0.001	0.000	0.000	0.000
95	A	95	LEU	0	-0.009	0.009	54.143	-0.001	-0.001	0.000	0.000	0.000
96	A	96	ILE	0	-0.006	0.003	50.160	0.000	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.009	-0.006	51.831	0.000	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.004	0.002	48.775	0.000	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.031	0.016	46.405	-0.001	-0.001	0.000	0.000	0.000
100	A	100	GLY	0	0.037	0.012	43.505	-0.001	-0.001	0.000	0.000	0.000
101	A	101	ASP	-1	-0.758	-0.893	40.725	-0.036	-0.036	0.000	0.000	0.000
102	A	102	GLY	0	0.027	0.008	41.286	-0.003	-0.003	0.000	0.000	0.000
103	A	103	GLY	0	0.045	0.012	43.959	0.000	0.000	0.000	0.000	0.000
104	A	104	THR	0	-0.017	-0.047	45.002	0.000	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.005	0.006	45.573	0.001	0.001	0.000	0.000	0.000
106	A	106	ARG	1	0.766	0.868	42.409	0.041	0.041	0.000	0.000	0.000
107	A	107	GLU	-1	-0.723	-0.848	46.852	-0.035	-0.035	0.000	0.000	0.000
108	A	108	VAL	0	0.041	0.010	49.813	0.001	0.001	0.000	0.000	0.000
109	A	109	LEU	0	-0.022	-0.009	47.394	0.001	0.001	0.000	0.000	0.000
110	A	110	LYS	1	0.785	0.899	47.480	0.036	0.036	0.000	0.000	0.000
111	A	111	HIS	1	0.781	0.863	51.731	0.027	0.027	0.000	0.000	0.000
112	A	112	ASP	-1	-0.781	-0.895	54.748	-0.030	-0.030	0.000	0.000	0.000
113	A	113	SER	0	-0.094	-0.039	56.473	0.000	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.018	0.006	54.099	0.001	0.001	0.000	0.000	0.000
115	A	115	GLU	-1	-0.901	-0.951	55.936	-0.023	-0.023	0.000	0.000	0.000
116	A	116	LYS	1	0.878	0.934	52.278	0.026	0.026	0.000	0.000	0.000
117	A	117	ALA	0	0.006	0.010	51.538	0.001	0.001	0.000	0.000	0.000
118	A	118	ILE	0	0.000	-0.002	51.358	-0.001	-0.001	0.000	0.000	0.000
119	A	119	LEU	0	-0.014	0.005	45.438	0.000	0.000	0.000	0.000	0.000
120	A	120	CYS	0	-0.027	-0.012	48.866	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.739	-0.856	44.167	-0.025	-0.025	0.000	0.000	0.000
122	A	122	VAL	0	0.009	0.006	46.920	0.000	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.715	-0.838	41.764	-0.023	-0.023	0.000	0.000	0.000
124	A	124	GLY	0	0.058	0.019	42.119	-0.002	-0.002	0.000	0.000	0.000
125	A	125	LEU	0	-0.003	-0.008	35.023	-0.003	-0.003	0.000	0.000	0.000
126	A	126	VAL	0	0.005	0.018	37.606	-0.003	-0.003	0.000	0.000	0.000
127	A	127	ILE	0	-0.005	0.017	38.941	-0.003	-0.003	0.000	0.000	0.000
128	A	128	GLU	-1	-0.863	-0.937	35.663	-0.044	-0.044	0.000	0.000	0.000
129	A	129	ALA	0	-0.004	0.002	34.112	-0.005	-0.005	0.000	0.000	0.000
130	A	130	ALA	0	0.048	0.022	34.564	-0.005	-0.005	0.000	0.000	0.000
131	A	131	ARG	1	0.917	0.984	36.055	0.040	0.040	0.000	0.000	0.000
132	A	132	LYS	1	0.901	0.962	27.079	0.067	0.067	0.000	0.000	0.000
133	A	133	TYR	0	-0.046	-0.056	27.590	-0.010	-0.010	0.000	0.000	0.000
134	A	134	LEU	0	-0.015	0.020	32.358	-0.003	-0.003	0.000	0.000	0.000
135	A	135	LYS	1	0.962	0.981	30.590	0.081	0.081	0.000	0.000	0.000
136	A	136	GLN	0	-0.055	0.001	36.142	-0.002	-0.002	0.000	0.000	0.000
137	A	137	THR	0	0.028	0.005	38.308	0.001	0.001	0.000	0.000	0.000
138	A	138	SER	0	0.031	0.023	37.387	0.002	0.002	0.000	0.000	0.000
139	A	139	CYS	0	-0.014	0.000	39.791	0.001	0.001	0.000	0.000	0.000
140	A	140	GLY	0	0.030	0.009	40.773	0.000	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.066	-0.046	39.983	0.002	0.002	0.000	0.000	0.000
142	A	142	ASP	-1	-0.930	-0.952	39.457	-0.050	-0.050	0.000	0.000	0.000
143	A	143	ASP	-1	-0.833	-0.898	42.860	-0.034	-0.034	0.000	0.000	0.000
144	A	144	PRO	0	0.010	-0.004	46.467	0.001	0.001	0.000	0.000	0.000
145	A	145	ARG	1	0.744	0.863	48.839	0.033	0.033	0.000	0.000	0.000
146	A	146	ALA	0	-0.022	-0.002	47.141	0.002	0.002	0.000	0.000	0.000
147	A	147	GLU	-1	-0.911	-0.955	48.556	-0.024	-0.024	0.000	0.000	0.000
148	A	148	ILE	0	0.006	0.006	43.298	0.001	0.001	0.000	0.000	0.000
149	A	149	VAL	0	-0.049	-0.021	47.320	0.000	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.006	-0.002	43.929	0.000	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.021	-0.023	47.640	0.001	0.001	0.000	0.000	0.000
152	A	152	ASN	0	0.047	0.027	50.646	-0.001	-0.001	0.000	0.000	0.000
153	A	153	GLY	0	0.099	0.028	52.618	0.000	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.016	-0.002	54.328	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.888	-0.950	56.161	-0.012	-0.012	0.000	0.000	0.000
156	A	156	TYR	0	0.011	0.013	54.769	0.000	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.033	0.007	56.915	0.000	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.899	0.955	59.307	0.012	0.012	0.000	0.000	0.000
159	A	159	LYS	1	0.843	0.942	57.122	0.016	0.016	0.000	0.000	0.000
160	A	160	PHE	0	-0.029	0.000	57.552	0.000	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.854	0.920	63.097	0.013	0.013	0.000	0.000	0.000
162	A	162	ASN	0	0.006	0.022	66.456	0.000	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.888	-0.952	61.520	-0.017	-0.017	0.000	0.000	0.000
164	A	164	PHE	0	-0.018	-0.016	57.524	-0.001	-0.001	0.000	0.000	0.000
165	A	165	ASP	-1	-0.721	-0.849	61.387	-0.018	-0.018	0.000	0.000	0.000
166	A	166	VAL	0	0.012	-0.004	58.195	0.000	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.019	-0.002	57.848	0.000	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.011	-0.003	53.459	0.000	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.038	-0.024	54.360	0.000	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.743	-0.839	48.404	-0.027	-0.027	0.000	0.000	0.000
171	A	171	SER	0	0.095	0.028	49.493	0.000	0.000	0.000	0.000	0.000
172	A	172	NME	0	-0.014	0.043	50.956	0.001	0.001	0.000	0.000	0.000
173	A	181	ACE	0	0.068	-0.036	54.122	0.000	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.061	-0.024	52.459	0.000	0.000	0.000	0.000	0.000
175	A	183	PHE	0	0.080	0.032	54.462	0.000	0.000	0.000	0.000	0.000
176	A	184	THR	0	-0.036	0.002	59.312	0.000	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.892	-0.956	62.634	-0.010	-0.010	0.000	0.000	0.000
178	A	186	GLU	-1	-0.963	-0.982	64.667	-0.010	-0.010	0.000	0.000	0.000
179	A	187	PHE	0	0.017	0.023	57.399	0.000	0.000	0.000	0.000	0.000
180	A	188	TYR	0	0.036	-0.011	59.129	0.000	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.012	0.005	63.750	0.000	0.000	0.000	0.000	0.000
182	A	190	ALA	0	0.010	0.010	62.791	0.000	0.000	0.000	0.000	0.000
183	A	191	CYS	0	-0.033	-0.004	60.628	-0.001	-0.001	0.000	0.000	0.000
184	A	192	TYR	0	0.011	0.001	62.949	0.000	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.761	-0.900	66.416	-0.012	-0.012	0.000	0.000	0.000
186	A	194	ALA	0	-0.012	0.013	62.341	0.000	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.042	0.002	62.259	-0.001	-0.001	0.000	0.000	0.000
188	A	196	LYS	1	0.845	0.935	64.593	0.017	0.017	0.000	0.000	0.000
189	A	197	GLU	-1	-0.961	-0.987	67.682	-0.014	-0.014	0.000	0.000	0.000
190	A	198	ASP	-1	-0.747	-0.866	68.998	-0.016	-0.016	0.000	0.000	0.000
191	A	199	GLY	0	-0.030	-0.002	65.497	-0.001	-0.001	0.000	0.000	0.000
192	A	200	VAL	0	-0.068	-0.043	61.737	0.000	0.000	0.000	0.000	0.000
193	A	201	PHE	0	-0.001	-0.021	60.184	0.000	0.000	0.000	0.000	0.000
194	A	202	SER	0	-0.012	-0.008	56.572	0.000	0.000	0.000	0.000	0.000
195	A	203	ALA	0	0.026	0.024	56.262	0.000	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.790	-0.889	50.486	-0.022	-0.022	0.000	0.000	0.000
197	A	205	THR	0	-0.076	-0.064	54.806	0.001	0.001	0.000	0.000	0.000
198	A	206	GLU	-1	-0.829	-0.926	52.455	-0.015	-0.015	0.000	0.000	0.000
199	A	207	ASP	-1	-0.694	-0.827	52.859	-0.016	-0.016	0.000	0.000	0.000
200	A	208	PRO	0	-0.065	-0.020	55.035	0.001	0.001	0.000	0.000	0.000
201	A	209	PHE	0	-0.101	-0.069	54.287	0.001	0.001	0.000	0.000	0.000
202	A	210	TYR	0	0.024	0.023	51.359	0.001	0.001	0.000	0.000	0.000
203	A	211	ASP	-1	-0.744	-0.833	52.646	-0.014	-0.014	0.000	0.000	0.000
204	A	212	ILE	0	-0.001	0.001	55.917	0.000	0.000	0.000	0.000	0.000
205	A	213	GLY	0	-0.010	-0.007	59.304	0.000	0.000	0.000	0.000	0.000
206	A	214	TRP	0	0.075	0.029	56.006	0.001	0.001	0.000	0.000	0.000
207	A	215	PHE	0	0.025	0.030	58.562	0.000	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.871	0.940	59.819	0.010	0.010	0.000	0.000	0.000
209	A	217	LEU	0	-0.052	-0.027	61.002	0.000	0.000	0.000	0.000	0.000
210	A	218	ALA	0	0.060	0.032	59.649	0.000	0.000	0.000	0.000	0.000
211	A	219	TYR	0	0.047	0.015	61.786	0.000	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.795	0.906	64.308	0.011	0.011	0.000	0.000	0.000
213	A	221	ARG	1	0.879	0.914	61.929	0.011	0.011	0.000	0.000	0.000
214	A	222	ILE	0	0.040	0.031	60.941	0.000	0.000	0.000	0.000	0.000
215	A	223	SER	0	-0.053	-0.041	65.516	0.000	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.852	0.922	68.753	0.010	0.010	0.000	0.000	0.000
217	A	225	VAL	0	-0.036	0.018	67.305	0.000	0.000	0.000	0.000	0.000
218	A	226	PHE	0	0.011	0.006	64.528	0.000	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.018	0.018	69.441	0.000	0.000	0.000	0.000	0.000
220	A	228	ILE	0	-0.034	0.004	68.200	0.000	0.000	0.000	0.000	0.000
221	A	229	THR	0	0.044	0.017	65.491	-0.001	-0.001	0.000	0.000	0.000
222	A	230	ARG	1	0.771	0.882	65.605	0.015	0.015	0.000	0.000	0.000
223	A	231	VAL	0	0.040	0.026	61.054	-0.001	-0.001	0.000	0.000	0.000
224	A	232	TYR	0	-0.020	-0.031	56.843	0.001	0.001	0.000	0.000	0.000
225	A	233	LEU	0	-0.012	-0.029	57.809	0.000	0.000	0.000	0.000	0.000
226	A	234	GLY	0	0.015	0.005	54.636	0.000	0.000	0.000	0.000	0.000
227	A	235	PHE	0	-0.040	0.003	51.325	0.001	0.001	0.000	0.000	0.000
228	A	236	MET	0	-0.023	0.006	45.365	-0.001	-0.001	0.000	0.000	0.000
229	A	237	THR	0	0.009	-0.033	44.839	0.001	0.001	0.000	0.000	0.000
230	A	238	THR	0	-0.027	-0.016	41.422	0.000	0.000	0.000	0.000	0.000
231	A	239	TYR	0	0.004	0.009	44.330	0.000	0.000	0.000	0.000	0.000
232	A	240	PRO	0	0.074	0.038	46.934	0.000	0.000	0.000	0.000	0.000
233	A	241	SER	0	-0.018	-0.014	49.010	0.001	0.001	0.000	0.000	0.000
234	A	242	GLY	0	0.008	0.028	49.886	0.000	0.000	0.000	0.000	0.000
235	A	243	MET	0	-0.040	-0.009	50.743	0.000	0.000	0.000	0.000	0.000
236	A	244	TRP	0	0.048	0.014	50.479	0.001	0.001	0.000	0.000	0.000
237	A	245	SER	0	-0.044	-0.037	53.955	0.000	0.000	0.000	0.000	0.000
238	A	246	TYR	0	-0.004	-0.005	52.228	-0.001	-0.001	0.000	0.000	0.000
239	A	247	THR	0	-0.025	-0.015	57.675	0.001	0.001	0.000	0.000	0.000
240	A	248	PHE	0	0.020	0.004	60.607	0.000	0.000	0.000	0.000	0.000
241	A	249	ALA	0	0.010	-0.010	62.472	0.001	0.001	0.000	0.000	0.000
242	A	250	SER	0	-0.020	-0.026	64.732	0.000	0.000	0.000	0.000	0.000
243	A	251	LYS	1	0.846	0.904	67.399	0.014	0.014	0.000	0.000	0.000
244	A	252	GLY	0	-0.021	-0.011	70.483	0.000	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.002	0.028	67.203	0.000	0.000	0.000	0.000	0.000
246	A	254	ASP	-1	-0.719	-0.854	68.917	-0.014	-0.014	0.000	0.000	0.000
247	A	255	PRO	0	0.004	-0.008	65.282	0.000	0.000	0.000	0.000	0.000
248	A	256	ILE	0	-0.018	-0.008	66.228	-0.001	-0.001	0.000	0.000	0.000
249	A	257	LYS	1	0.899	0.927	68.681	0.013	0.013	0.000	0.000	0.000
250	A	258	ASP	-1	-0.835	-0.888	69.685	-0.015	-0.015	0.000	0.000	0.000
251	A	259	PHE	0	-0.017	-0.004	62.286	-0.001	-0.001	0.000	0.000	0.000
252	A	260	ASP	-1	-0.743	-0.862	66.326	-0.019	-0.019	0.000	0.000	0.000
253	A	261	PRO	0	0.019	-0.002	64.209	-0.001	-0.001	0.000	0.000	0.000
254	A	262	GLU	-1	-0.926	-0.979	63.461	-0.020	-0.020	0.000	0.000	0.000
255	A	263	LYS	1	0.832	0.938	62.228	0.019	0.019	0.000	0.000	0.000
256	A	264	VAL	0	0.043	0.034	58.144	-0.001	-0.001	0.000	0.000	0.000
257	A	265	ARG	1	0.936	0.979	58.810	0.021	0.021	0.000	0.000	0.000
258	A	266	LYS	1	0.873	0.942	59.714	0.020	0.020	0.000	0.000	0.000
259	A	267	PHE	0	0.027	0.028	53.185	-0.001	-0.001	0.000	0.000	0.000
260	A	268	ASN	0	-0.012	-0.016	54.876	-0.001	-0.001	0.000	0.000	0.000
261	A	269	LYS	1	0.835	0.935	50.085	0.032	0.032	0.000	0.000	0.000
262	A	270	GLU	-1	-0.895	-0.939	45.733	-0.042	-0.042	0.000	0.000	0.000
263	A	271	LEU	0	-0.081	-0.022	49.954	0.000	0.000	0.000	0.000	0.000
264	A	272	LYS	1	0.883	0.935	42.812	0.044	0.044	0.000	0.000	0.000
265	A	273	TYR	0	-0.059	-0.047	49.168	0.000	0.000	0.000	0.000	0.000
266	A	274	TYR	0	-0.031	-0.047	51.586	0.001	0.001	0.000	0.000	0.000
267	A	275	ASN	0	0.109	0.054	54.676	0.000	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.807	-0.930	57.640	-0.023	-0.023	0.000	0.000	0.000
269	A	277	GLU	-1	-0.914	-0.953	60.430	-0.021	-0.021	0.000	0.000	0.000
270	A	278	VAL	0	0.025	0.005	56.193	0.001	0.001	0.000	0.000	0.000
271	A	279	HIS	0	0.013	0.038	59.474	0.000	0.000	0.000	0.000	0.000
272	A	280	VAL	0	0.031	0.010	60.936	0.001	0.001	0.000	0.000	0.000
273	A	281	ALA	0	-0.004	0.006	61.257	0.001	0.001	0.000	0.000	0.000
274	A	282	SER	0	-0.023	0.003	59.175	0.001	0.001	0.000	0.000	0.000
275	A	283	PHE	0	0.024	0.020	60.892	0.001	0.001	0.000	0.000	0.000
276	A	284	ALA	0	-0.028	0.009	63.976	0.001	0.001	0.000	0.000	0.000
277	A	285	LEU	0	-0.013	-0.010	63.123	0.000	0.000	0.000	0.000	0.000
278	A	286	PRO	0	0.036	0.016	61.792	0.001	0.001	0.000	0.000	0.000
279	A	287	ASN	0	0.070	0.010	65.124	0.000	0.000	0.000	0.000	0.000
280	A	288	PHE	0	0.008	-0.001	59.962	0.000	0.000	0.000	0.000	0.000
281	A	289	VAL	0	0.061	0.043	61.826	0.000	0.000	0.000	0.000	0.000
282	A	290	LYS	1	0.883	0.942	64.704	0.012	0.012	0.000	0.000	0.000
283	A	291	LYS	1	0.983	1.008	68.210	0.009	0.009	0.000	0.000	0.000
284	A	292	GLU	-1	-0.935	-0.971	63.972	-0.010	-0.010	0.000	0.000	0.000
285	A	293	LEU	0	-0.029	-0.015	64.294	0.000	0.000	0.000	0.000	0.000
286	A	294	GLY	0	-0.063	-0.020	67.989	0.000	0.000	0.000	0.000	0.000
287	A	295	LEU	0	-0.056	-0.028	68.657	0.000	0.000	0.000	0.000	0.000
288	A	296	MET	-1	-0.872	-0.923	71.500	-0.010	-0.010	0.000	0.000	0.000
289	A	297	HOH	0	-0.012	-0.010	51.729	0.001	0.001	0.000	0.000	0.000
290	A	298	HOH	0	-0.022	-0.022	27.547	0.001	0.001	0.000	0.000	0.000
291	A	299	HOH	0	-0.028	-0.029	50.579	-0.001	-0.001	0.000	0.000	0.000
292	A	300	HOH	0	0.034	0.013	47.705	0.001	0.001	0.000	0.000	0.000
293	A	301	HOH	0	-0.032	-0.020	36.932	0.001	0.001	0.000	0.000	0.000
294	A	302	HOH	0	-0.023	-0.006	45.435	0.000	0.000	0.000	0.000	0.000
295	A	303	HOH	0	-0.040	-0.021	11.412	-0.016	-0.016	0.000	0.000	0.000
296	A	304	HOH	0	-0.041	-0.034	43.262	0.000	0.000	0.000	0.000	0.000
297	A	305	HOH	0	-0.036	-0.031	65.337	0.000	0.000	0.000	0.000	0.000
298	A	306	HOH	0	-0.036	-0.032	44.857	0.000	0.000	0.000	0.000	0.000
299	A	307	HOH	0	-0.005	0.001	49.645	0.000	0.000	0.000	0.000	0.000
300	A	308	HOH	0	-0.009	-0.006	41.475	0.001	0.001	0.000	0.000	0.000
301	A	309	HOH	0	-0.056	-0.037	36.932	-0.001	-0.001	0.000	0.000	0.000
302	A	310	HOH	0	-0.070	-0.048	46.860	-0.001	-0.001	0.000	0.000	0.000
303	A	311	HOH	0	-0.009	-0.014	17.054	-0.006	-0.006	0.000	0.000	0.000
304	A	312	HOH	0	-0.037	-0.033	44.143	0.000	0.000	0.000	0.000	0.000
305	A	314	HOH	0	0.014	0.011	56.631	0.000	0.000	0.000	0.000	0.000
306	A	315	HOH	0	-0.014	-0.006	46.772	0.000	0.000	0.000	0.000	0.000
307	A	316	HOH	0	-0.012	-0.020	43.025	0.000	0.000	0.000	0.000	0.000
308	A	317	HOH	0	-0.005	-0.017	64.294	0.000	0.000	0.000	0.000	0.000
309	A	318	HOH	0	-0.007	0.009	59.616	0.000	0.000	0.000	0.000	0.000
310	A	319	HOH	0	-0.031	-0.029	60.319	0.000	0.000	0.000	0.000	0.000
311	A	320	HOH	0	-0.006	-0.001	45.328	0.000	0.000	0.000	0.000	0.000
312	A	321	HOH	0	0.003	-0.007	64.833	0.000	0.000	0.000	0.000	0.000
313	A	322	HOH	0	-0.035	-0.036	44.372	0.001	0.001	0.000	0.000	0.000
314	A	323	HOH	0	-0.010	0.000	65.831	0.000	0.000	0.000	0.000	0.000
315	A	324	HOH	0	-0.024	-0.026	45.591	0.000	0.000	0.000	0.000	0.000
316	A	325	HOH	0	0.028	0.018	48.207	0.000	0.000	0.000	0.000	0.000
317	A	326	HOH	0	0.007	0.011	56.820	0.000	0.000	0.000	0.000	0.000
318	A	327	HOH	0	0.017	0.002	38.385	0.001	0.001	0.000	0.000	0.000
319	A	328	HOH	0	-0.023	-0.016	46.682	0.000	0.000	0.000	0.000	0.000
320	A	329	HOH	0	-0.020	-0.017	71.225	0.000	0.000	0.000	0.000	0.000
321	A	330	HOH	0	-0.028	-0.027	52.961	0.000	0.000	0.000	0.000	0.000
322	A	331	HOH	0	0.010	0.007	66.931	0.000	0.000	0.000	0.000	0.000
323	A	332	HOH	0	-0.028	-0.013	45.202	0.000	0.000	0.000	0.000	0.000
324	A	333	HOH	0	-0.011	-0.012	51.564	0.000	0.000	0.000	0.000	0.000
325	A	334	HOH	0	0.006	0.001	26.918	-0.001	-0.001	0.000	0.000	0.000
326	A	336	HOH	0	-0.019	-0.021	20.024	0.002	0.002	0.000	0.000	0.000
327	A	337	HOH	0	0.027	0.020	68.842	0.000	0.000	0.000	0.000	0.000
328	A	338	HOH	0	0.005	0.000	42.937	0.000	0.000	0.000	0.000	0.000
329	A	339	HOH	0	0.012	-0.010	54.481	0.000	0.000	0.000	0.000	0.000
330	A	340	HOH	0	0.021	0.009	47.952	0.000	0.000	0.000	0.000	0.000
331	A	341	HOH	0	-0.005	-0.007	43.106	-0.001	-0.001	0.000	0.000	0.000
332	A	342	HOH	0	-0.070	-0.050	44.271	0.001	0.001	0.000	0.000	0.000
333	A	343	HOH	0	-0.034	-0.022	63.732	0.000	0.000	0.000	0.000	0.000
334	A	344	HOH	0	-0.010	-0.019	52.016	0.000	0.000	0.000	0.000	0.000
335	A	345	HOH	0	-0.026	-0.022	47.070	0.000	0.000	0.000	0.000	0.000
336	A	346	HOH	0	0.002	-0.009	70.272	0.000	0.000	0.000	0.000	0.000
337	A	347	HOH	0	-0.013	-0.017	22.481	0.004	0.004	0.000	0.000	0.000
338	A	348	HOH	0	-0.049	-0.030	61.589	0.000	0.000	0.000	0.000	0.000
339	A	349	HOH	0	-0.003	-0.008	61.521	0.000	0.000	0.000	0.000	0.000
340	A	350	HOH	0	-0.028	-0.019	40.383	0.001	0.001	0.000	0.000	0.000
341	A	352	HOH	0	-0.034	-0.026	44.466	0.000	0.000	0.000	0.000	0.000
342	A	353	HOH	0	-0.010	-0.010	41.551	0.000	0.000	0.000	0.000	0.000
343	A	354	HOH	0	0.049	0.020	59.228	0.000	0.000	0.000	0.000	0.000
344	A	356	HOH	0	-0.031	-0.020	67.443	0.000	0.000	0.000	0.000	0.000
345	A	357	HOH	0	0.008	0.013	66.923	0.000	0.000	0.000	0.000	0.000
346	A	358	HOH	0	0.014	0.004	66.296	0.000	0.000	0.000	0.000	0.000
347	A	359	HOH	0	-0.001	-0.003	29.562	-0.001	-0.001	0.000	0.000	0.000
348	A	360	HOH	0	-0.031	-0.024	24.575	-0.002	-0.002	0.000	0.000	0.000
349	A	362	HOH	0	-0.002	0.005	50.768	0.000	0.000	0.000	0.000	0.000
350	A	363	HOH	0	-0.038	-0.028	63.203	0.000	0.000	0.000	0.000	0.000
351	A	364	HOH	0	-0.018	-0.012	43.964	0.000	0.000	0.000	0.000	0.000
352	A	365	HOH	0	-0.026	-0.024	65.207	0.000	0.000	0.000	0.000	0.000
353	A	366	HOH	0	-0.049	-0.033	60.345	0.000	0.000	0.000	0.000	0.000
354	A	367	HOH	0	-0.022	-0.016	44.011	0.001	0.001	0.000	0.000	0.000
355	A	368	HOH	0	-0.042	-0.027	46.683	0.000	0.000	0.000	0.000	0.000
356	A	369	HOH	0	-0.030	-0.022	37.390	0.001	0.001	0.000	0.000	0.000
357	A	370	HOH	0	-0.005	-0.015	50.499	0.000	0.000	0.000	0.000	0.000
358	A	371	HOH	0	-0.054	-0.034	53.690	0.000	0.000	0.000	0.000	0.000
359	A	372	HOH	0	-0.023	-0.023	44.029	0.000	0.000	0.000	0.000	0.000
360	A	373	HOH	0	-0.028	-0.016	48.075	0.000	0.000	0.000	0.000	0.000
361	A	374	HOH	0	0.045	0.024	21.280	0.001	0.001	0.000	0.000	0.000
362	A	375	HOH	0	0.004	0.000	71.575	0.000	0.000	0.000	0.000	0.000
363	A	377	HOH	0	0.024	0.014	51.914	-0.001	-0.001	0.000	0.000	0.000
364	A	378	HOH	0	-0.033	-0.026	66.095	0.000	0.000	0.000	0.000	0.000
365	A	379	HOH	0	0.026	0.019	55.975	0.000	0.000	0.000	0.000	0.000
366	A	380	HOH	0	-0.030	-0.016	59.783	0.000	0.000	0.000	0.000	0.000
367	A	382	HOH	0	-0.047	-0.028	41.269	0.000	0.000	0.000	0.000	0.000
368	A	383	HOH	0	-0.004	-0.001	42.812	0.000	0.000	0.000	0.000	0.000
369	A	385	HOH	0	-0.032	-0.020	28.220	0.000	0.000	0.000	0.000	0.000
370	A	387	HOH	0	0.053	0.037	28.918	-0.003	-0.003	0.000	0.000	0.000
371	A	389	HOH	0	-0.035	-0.018	40.944	0.001	0.001	0.000	0.000	0.000
372	A	390	HOH	0	-0.032	-0.020	72.705	0.000	0.000	0.000	0.000	0.000
373	A	391	HOH	0	-0.047	-0.035	67.274	0.000	0.000	0.000	0.000	0.000
374	A	392	HOH	0	-0.015	-0.018	25.589	0.002	0.002	0.000	0.000	0.000
375	A	393	HOH	0	-0.043	-0.027	60.023	0.000	0.000	0.000	0.000	0.000
376	A	394	HOH	0	-0.062	-0.038	54.433	0.000	0.000	0.000	0.000	0.000
377	A	396	HOH	0	0.025	0.011	48.363	0.001	0.001	0.000	0.000	0.000
378	A	397	HOH	0	-0.022	-0.014	18.222	0.006	0.006	0.000	0.000	0.000
379	A	398	HOH	0	-0.001	-0.010	60.795	0.000	0.000	0.000	0.000	0.000
380	A	399	HOH	0	-0.045	-0.027	69.387	0.000	0.000	0.000	0.000	0.000
381	A	400	HOH	0	-0.049	-0.026	31.459	-0.001	-0.001	0.000	0.000	0.000
382	A	401	HOH	0	-0.046	-0.028	68.103	0.000	0.000	0.000	0.000	0.000
383	A	402	HOH	0	-0.010	-0.002	70.649	0.000	0.000	0.000	0.000	0.000
384	A	403	HOH	0	-0.060	-0.036	34.486	-0.002	-0.002	0.000	0.000	0.000
385	A	404	HOH	0	-0.005	-0.008	30.007	-0.002	-0.002	0.000	0.000	0.000
386	A	405	HOH	0	-0.004	-0.012	53.742	0.000	0.000	0.000	0.000	0.000
387	A	406	HOH	0	0.014	0.009	64.226	0.000	0.000	0.000	0.000	0.000
388	A	409	HOH	0	-0.010	-0.022	48.322	0.000	0.000	0.000	0.000	0.000
389	A	410	HOH	0	0.002	-0.002	49.420	0.000	0.000	0.000	0.000	0.000
390	A	412	HOH	0	-0.036	-0.023	59.251	0.000	0.000	0.000	0.000	0.000
391	A	414	HOH	0	-0.014	-0.021	63.334	0.000	0.000	0.000	0.000	0.000
392	A	417	HOH	0	-0.026	-0.020	68.488	0.000	0.000	0.000	0.000	0.000
393	A	418	HOH	0	0.005	-0.001	66.908	0.000	0.000	0.000	0.000	0.000
394	A	419	HOH	0	-0.037	-0.023	54.207	0.000	0.000	0.000	0.000	0.000
395	A	420	HOH	0	-0.024	-0.025	29.484	0.000	0.000	0.000	0.000	0.000
396	A	422	HOH	0	-0.020	0.041	57.318	0.000	0.000	0.000	0.000	0.000
397	A	423	HOH	0	0.004	0.000	68.114	0.000	0.000	0.000	0.000	0.000
398	A	425	HOH	0	-0.051	-0.028	34.978	-0.001	-0.001	0.000	0.000	0.000
399	A	426	HOH	0	-0.044	-0.031	46.595	0.001	0.001	0.000	0.000	0.000
400	A	427	HOH	0	0.051	0.024	58.969	0.000	0.000	0.000	0.000	0.000
401	A	428	HOH	0	-0.025	-0.012	49.489	0.000	0.000	0.000	0.000	0.000
402	A	429	HOH	0	-0.017	-0.016	72.669	0.000	0.000	0.000	0.000	0.000
403	A	430	HOH	0	0.024	0.020	71.695	0.000	0.000	0.000	0.000	0.000
404	A	431	HOH	0	0.038	0.025	60.247	0.000	0.000	0.000	0.000	0.000
405	A	432	HOH	0	-0.048	-0.027	63.104	0.000	0.000	0.000	0.000	0.000
406	A	434	HOH	0	0.002	0.005	29.166	0.002	0.002	0.000	0.000	0.000
407	A	436	HOH	0	-0.021	-0.011	51.377	0.000	0.000	0.000	0.000	0.000
408	A	437	HOH	0	-0.056	-0.034	71.203	0.000	0.000	0.000	0.000	0.000
409	A	438	HOH	0	-0.039	-0.026	62.656	0.000	0.000	0.000	0.000	0.000
410	A	439	HOH	0	-0.034	-0.022	48.999	0.001	0.001	0.000	0.000	0.000
411	A	440	HOH	0	-0.050	-0.035	65.915	0.000	0.000	0.000	0.000	0.000
412	A	441	HOH	0	-0.047	-0.025	49.113	0.000	0.000	0.000	0.000	0.000
413	A	442	HOH	0	0.013	0.002	74.082	0.000	0.000	0.000	0.000	0.000
414	A	443	HOH	0	-0.041	-0.026	36.170	-0.001	-0.001	0.000	0.000	0.000
415	A	444	HOH	0	-0.029	-0.015	59.273	0.000	0.000	0.000	0.000	0.000
416	A	445	HOH	0	0.034	0.016	66.699	0.000	0.000	0.000	0.000	0.000
417	A	446	HOH	0	-0.020	-0.020	25.035	0.000	0.000	0.000	0.000	0.000
418	A	447	HOH	0	-0.022	-0.012	32.462	0.000	0.000	0.000	0.000	0.000
419	A	448	HOH	0	-0.049	-0.025	70.612	0.000	0.000	0.000	0.000	0.000
420	A	449	HOH	0	0.025	0.016	53.460	0.000	0.000	0.000	0.000	0.000
421	A	451	HOH	0	0.029	0.020	74.297	0.000	0.000	0.000	0.000	0.000
422	A	452	HOH	0	-0.022	-0.015	22.630	-0.004	-0.004	0.000	0.000	0.000
423	A	453	HOH	0	0.008	0.010	48.665	0.000	0.000	0.000	0.000	0.000
424	A	454	HOH	0	-0.003	-0.011	53.986	0.000	0.000	0.000	0.000	0.000
425	A	455	HOH	0	-0.006	-0.012	47.203	0.000	0.000	0.000	0.000	0.000
426	A	456	HOH	0	-0.009	-0.009	63.763	0.000	0.000	0.000	0.000	0.000
427	A	458	HOH	0	-0.011	-0.015	70.783	0.000	0.000	0.000	0.000	0.000
428	A	459	HOH	0	-0.038	-0.019	46.222	0.000	0.000	0.000	0.000	0.000
429	A	460	HOH	0	-0.051	-0.028	58.057	0.000	0.000	0.000	0.000	0.000
430	A	461	HOH	0	-0.033	-0.021	27.684	0.000	0.000	0.000	0.000	0.000
431	A	462	HOH	0	-0.035	-0.018	44.701	0.000	0.000	0.000	0.000	0.000
432	A	463	HOH	0	0.024	0.010	51.423	0.000	0.000	0.000	0.000	0.000
433	A	465	HOH	0	-0.063	-0.040	56.938	0.000	0.000	0.000	0.000	0.000
434	A	467	HOH	0	-0.035	-0.018	73.398	0.000	0.000	0.000	0.000	0.000
435	A	468	HOH	0	-0.036	-0.021	48.257	0.000	0.000	0.000	0.000	0.000
436	A	469	HOH	0	-0.053	-0.032	40.474	0.001	0.001	0.000	0.000	0.000
437	A	471	HOH	0	-0.029	-0.013	59.316	0.000	0.000	0.000	0.000	0.000
438	A	472	HOH	0	0.003	0.003	56.452	0.000	0.000	0.000	0.000	0.000
439	A	475	HOH	0	-0.031	-0.024	75.823	0.000	0.000	0.000	0.000	0.000
440	A	476	HOH	0	-0.037	-0.018	70.561	0.000	0.000	0.000	0.000	0.000
441	A	477	HOH	0	0.024	0.024	40.051	0.000	0.000	0.000	0.000	0.000
442	A	478	HOH	0	-0.042	-0.024	71.569	0.000	0.000	0.000	0.000	0.000
443	A	482	HOH	0	-0.012	-0.001	70.091	0.000	0.000	0.000	0.000	0.000
444	A	483	HOH	0	0.014	0.004	42.347	-0.001	-0.001	0.000	0.000	0.000
445	A	485	HOH	0	-0.045	-0.025	58.237	0.000	0.000	0.000	0.000	0.000
446	A	487	HOH	0	-0.042	-0.019	36.245	0.000	0.000	0.000	0.000	0.000
447	A	488	HOH	0	-0.012	-0.010	73.868	0.000	0.000	0.000	0.000	0.000
448	A	489	HOH	0	-0.030	-0.014	25.083	-0.001	-0.001	0.000	0.000	0.000
449	A	490	HOH	0	-0.014	-0.015	56.034	0.000	0.000	0.000	0.000	0.000
450	A	493	HOH	0	-0.003	-0.007	37.796	0.001	0.001	0.000	0.000	0.000
451	A	497	HOH	0	-0.044	-0.019	42.976	-0.001	-0.001	0.000	0.000	0.000
452	A	498	HOH	0	0.022	0.012	56.359	0.000	0.000	0.000	0.000	0.000
453	A	499	HOH	0	-0.029	-0.022	28.244	0.002	0.002	0.000	0.000	0.000
454	A	500	HOH	0	-0.037	-0.021	55.521	0.000	0.000	0.000	0.000	0.000
455	A	501	HOH	0	-0.048	-0.026	15.695	0.013	0.013	0.000	0.000	0.000
456	A	502	HOH	0	-0.016	-0.004	67.791	0.000	0.000	0.000	0.000	0.000
457	A	503	HOH	0	-0.019	-0.010	40.487	0.001	0.001	0.000	0.000	0.000
458	A	504	HOH	0	0.034	0.023	73.923	0.000	0.000	0.000	0.000	0.000
459	A	505	HOH	0	-0.025	-0.015	71.347	0.000	0.000	0.000	0.000	0.000
460	A	506	HOH	0	0.017	0.007	41.190	0.001	0.001	0.000	0.000	0.000
461	A	509	HOH	0	-0.034	-0.018	74.473	0.000	0.000	0.000	0.000	0.000
462	B	310	HOH	0	0.030	0.023	23.493	-0.001	-0.001	0.000	0.000	0.000
463	B	372	HOH	0	0.013	0.011	32.449	0.000	0.000	0.000	0.000	0.000
464	B	383	HOH	0	-0.016	-0.006	16.745	0.008	0.008	0.000	0.000	0.000
465	D	297	HOH	0	-0.027	-0.030	49.924	0.000	0.000	0.000	0.000	0.000
466	D	298	HOH	0	-0.032	-0.025	53.280	0.000	0.000	0.000	0.000	0.000
467	D	309	HOH	0	-0.043	-0.019	59.765	0.000	0.000	0.000	0.000	0.000
468	D	314	HOH	0	-0.039	-0.018	38.170	0.001	0.001	0.000	0.000	0.000
469	D	320	HOH	0	-0.034	-0.021	55.417	0.000	0.000	0.000	0.000	0.000
470	D	353	HOH	0	0.018	0.015	72.266	0.000	0.000	0.000	0.000	0.000
471	D	407	HOH	0	-0.050	-0.023	60.174	0.000	0.000	0.000	0.000	0.000

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