FMO DATABASE

FMODB ID: P37NL

Calculation Name: 3BA1-A-Xray27

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BA1

Chain ID: A

ChEMBL ID:

UniProt ID: Q65CJ7

Base Structure: X-ray

Registration Date: 2018-07-26

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	503
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5141214.921804
FMO2-HF: Nuclear repulsion	5007688.645262
FMO2-HF: Total energy	-133526.276542
FMO2-MP2: Total energy	-133911.365799

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.
1.287	2.083	-0.009	-0.292	-0.496	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 : 0.009 / q_NPA : -0.003

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	ALA	0	-0.010	0.011	3.834	1.008	1.804	-0.009	-0.292	-0.496
4	A	4	ILE	0	0.007	0.004	6.526	0.060	0.060	0.000	0.000	0.000
5	A	5	GLY	0	0.006	0.018	9.370	0.065	0.065	0.000	0.000	0.000
6	A	6	VAL	0	0.008	0.005	12.770	0.058	0.058	0.000	0.000	0.000
7	A	7	LEU	0	-0.008	-0.001	15.568	-0.008	-0.008	0.000	0.000	0.000
8	A	8	MET	0	-0.002	0.012	19.102	0.019	0.019	0.000	0.000	0.000
9	A	9	MET	0	0.021	0.008	21.480	-0.008	-0.008	0.000	0.000	0.000
10	A	10	CYS	0	-0.026	-0.013	24.965	0.001	0.001	0.000	0.000	0.000
11	A	11	PRO	0	0.021	0.026	26.081	-0.001	-0.001	0.000	0.000	0.000
12	A	12	MET	0	0.008	0.036	24.907	0.009	0.009	0.000	0.000	0.000
13	A	13	SER	0	0.063	0.017	25.623	0.009	0.009	0.000	0.000	0.000
14	A	14	THR	0	0.068	0.040	24.835	-0.007	-0.007	0.000	0.000	0.000
15	A	15	TYR	0	-0.057	-0.052	22.893	-0.007	-0.007	0.000	0.000	0.000
16	A	16	LEU	0	0.030	0.007	20.569	0.000	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.817	-0.882	20.064	-0.114	-0.114	0.000	0.000	0.000
18	A	18	GLN	0	0.013	0.007	19.059	-0.008	-0.008	0.000	0.000	0.000
19	A	19	GLU	-1	-0.780	-0.867	17.858	-0.020	-0.020	0.000	0.000	0.000
20	A	20	LEU	0	0.006	-0.003	15.777	0.003	0.003	0.000	0.000	0.000
21	A	21	ASP	-1	-0.808	-0.893	14.290	-0.236	-0.236	0.000	0.000	0.000
22	A	22	LYS	1	0.819	0.902	13.751	-0.014	-0.014	0.000	0.000	0.000
23	A	23	ARG	1	0.781	0.898	11.221	-0.001	-0.001	0.000	0.000	0.000
24	A	24	PHE	0	-0.026	-0.011	9.735	-0.008	-0.008	0.000	0.000	0.000
25	A	25	LYS	1	0.932	0.967	10.278	0.636	0.636	0.000	0.000	0.000
26	A	26	LEU	0	-0.032	-0.004	11.859	0.031	0.031	0.000	0.000	0.000
27	A	27	PHE	0	-0.035	-0.021	14.566	-0.014	-0.014	0.000	0.000	0.000
28	A	28	ARG	1	0.869	0.908	18.294	0.178	0.178	0.000	0.000	0.000
29	A	29	TYR	0	0.061	0.034	21.838	-0.003	-0.003	0.000	0.000	0.000
30	A	30	TRP	0	0.038	0.013	23.464	0.000	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.082	-0.039	24.126	0.003	0.003	0.000	0.000	0.000
32	A	32	GLN	0	-0.018	0.012	22.171	0.003	0.003	0.000	0.000	0.000
33	A	33	PRO	0	0.021	0.019	26.393	0.008	0.008	0.000	0.000	0.000
34	A	34	ALA	0	0.008	-0.004	28.202	0.009	0.009	0.000	0.000	0.000
35	A	35	GLN	0	-0.012	-0.016	26.680	-0.005	-0.005	0.000	0.000	0.000
36	A	36	ARG	1	0.840	0.886	26.268	0.086	0.086	0.000	0.000	0.000
37	A	37	ASP	-1	-0.758	-0.814	26.604	-0.153	-0.153	0.000	0.000	0.000
38	A	38	PHE	0	-0.028	-0.007	19.680	-0.019	-0.019	0.000	0.000	0.000
39	A	39	LEU	0	0.006	-0.015	21.955	-0.021	-0.021	0.000	0.000	0.000
40	A	40	ALA	0	0.025	0.034	22.085	-0.011	-0.011	0.000	0.000	0.000
41	A	41	LEU	0	-0.029	-0.010	20.408	-0.018	-0.018	0.000	0.000	0.000
42	A	42	GLN	0	0.018	0.042	16.231	-0.087	-0.087	0.000	0.000	0.000
43	A	43	ALA	0	0.073	0.056	17.671	-0.019	-0.019	0.000	0.000	0.000
44	A	44	GLU	-1	-0.819	-0.900	15.219	-0.235	-0.235	0.000	0.000	0.000
45	A	45	SER	0	-0.030	0.000	13.093	-0.044	-0.044	0.000	0.000	0.000
46	A	46	ILE	0	-0.036	-0.002	13.370	-0.045	-0.045	0.000	0.000	0.000
47	A	47	ARG	1	0.883	0.925	8.825	0.267	0.267	0.000	0.000	0.000
48	A	48	ALA	0	0.005	0.006	15.101	0.041	0.041	0.000	0.000	0.000
49	A	49	VAL	0	0.036	0.027	17.229	-0.024	-0.024	0.000	0.000	0.000
50	A	50	VAL	0	0.018	0.010	19.160	0.016	0.016	0.000	0.000	0.000
51	A	51	GLY	0	0.030	0.009	21.819	-0.007	-0.007	0.000	0.000	0.000
52	A	52	ASN	0	-0.005	-0.023	25.626	0.003	0.003	0.000	0.000	0.000
53	A	53	SER	0	0.017	0.019	28.737	-0.001	-0.001	0.000	0.000	0.000
54	A	54	ASN	0	-0.029	-0.008	31.557	0.002	0.002	0.000	0.000	0.000
55	A	55	ALA	0	0.004	0.013	28.698	-0.001	-0.001	0.000	0.000	0.000
56	A	56	GLY	0	0.022	0.015	27.558	0.000	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.009	-0.011	25.391	-0.009	-0.009	0.000	0.000	0.000
58	A	58	ASP	-1	-0.821	-0.889	27.462	-0.064	-0.064	0.000	0.000	0.000
59	A	59	ALA	0	0.055	0.002	28.742	-0.006	-0.006	0.000	0.000	0.000
60	A	60	GLU	-1	-0.817	-0.864	29.060	-0.083	-0.083	0.000	0.000	0.000
61	A	61	LEU	0	0.004	0.000	24.342	-0.009	-0.009	0.000	0.000	0.000
62	A	62	ILE	0	-0.009	-0.015	24.444	-0.012	-0.012	0.000	0.000	0.000
63	A	63	ASP	-1	-0.838	-0.896	24.211	-0.079	-0.079	0.000	0.000	0.000
64	A	64	ALA	0	-0.023	0.015	24.974	-0.007	-0.007	0.000	0.000	0.000
65	A	65	LEU	0	-0.048	-0.019	19.950	-0.022	-0.022	0.000	0.000	0.000
66	A	66	PRO	0	0.064	0.038	19.910	0.007	0.007	0.000	0.000	0.000
67	A	67	LYS	1	0.834	0.935	15.275	0.232	0.232	0.000	0.000	0.000
68	A	68	LEU	0	-0.004	0.009	16.430	-0.010	-0.010	0.000	0.000	0.000
69	A	69	GLU	-1	-0.744	-0.825	14.009	-0.094	-0.094	0.000	0.000	0.000
70	A	70	ILE	0	-0.004	0.004	17.127	0.022	0.022	0.000	0.000	0.000
71	A	71	VAL	0	0.015	0.012	19.607	-0.020	-0.020	0.000	0.000	0.000
72	A	72	SER	0	0.000	-0.003	20.589	0.011	0.011	0.000	0.000	0.000
73	A	73	SER	0	0.011	0.010	22.416	-0.011	-0.011	0.000	0.000	0.000
74	A	74	PHE	0	0.003	-0.018	25.217	0.008	0.008	0.000	0.000	0.000
75	A	75	SER	0	-0.046	-0.049	26.763	-0.002	-0.002	0.000	0.000	0.000
76	A	76	VAL	0	0.039	0.049	29.662	0.001	0.001	0.000	0.000	0.000
77	A	77	GLY	0	0.002	0.006	32.262	0.001	0.001	0.000	0.000	0.000
78	A	78	LEU	0	0.052	0.016	28.495	-0.003	-0.003	0.000	0.000	0.000
79	A	79	ASP	-1	-0.709	-0.802	32.173	-0.034	-0.034	0.000	0.000	0.000
80	A	80	LYS	1	0.861	0.941	31.249	0.045	0.045	0.000	0.000	0.000
81	A	81	VAL	0	0.006	0.005	27.512	-0.007	-0.007	0.000	0.000	0.000
82	A	82	ASP	-1	-0.762	-0.861	29.916	-0.037	-0.037	0.000	0.000	0.000
83	A	83	LEU	0	0.021	-0.010	29.495	-0.002	-0.002	0.000	0.000	0.000
84	A	84	ILE	0	0.009	0.022	30.374	0.001	0.001	0.000	0.000	0.000
85	A	85	LYS	1	0.854	0.941	28.387	0.061	0.061	0.000	0.000	0.000
86	A	86	CYS	0	-0.084	-0.050	26.140	-0.005	-0.005	0.000	0.000	0.000
87	A	87	GLU	-1	-0.911	-0.929	26.251	-0.018	-0.018	0.000	0.000	0.000
88	A	88	GLU	-1	-0.869	-0.935	28.051	-0.044	-0.044	0.000	0.000	0.000
89	A	89	LYS	1	0.876	0.944	24.290	0.070	0.070	0.000	0.000	0.000
90	A	90	GLY	0	0.013	0.031	23.518	-0.005	-0.005	0.000	0.000	0.000
91	A	91	VAL	0	-0.051	-0.019	21.535	-0.001	-0.001	0.000	0.000	0.000
92	A	92	ARG	1	0.890	0.931	20.866	0.001	0.001	0.000	0.000	0.000
93	A	93	VAL	0	0.032	0.009	22.860	-0.012	-0.012	0.000	0.000	0.000
94	A	94	THR	0	0.027	0.011	22.309	0.007	0.007	0.000	0.000	0.000
95	A	95	ASN	0	0.008	0.010	25.055	-0.004	-0.004	0.000	0.000	0.000
96	A	96	THR	0	-0.026	-0.022	26.505	0.003	0.003	0.000	0.000	0.000
97	A	97	PRO	0	-0.008	0.026	28.877	-0.002	-0.002	0.000	0.000	0.000
98	A	98	ASP	-1	-0.754	-0.864	31.559	0.010	0.010	0.000	0.000	0.000
99	A	99	VAL	0	-0.011	-0.009	29.705	0.000	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.032	0.005	32.595	-0.001	-0.001	0.000	0.000	0.000
101	A	101	THR	0	-0.051	-0.043	34.929	-0.002	-0.002	0.000	0.000	0.000
102	A	102	ASP	-1	-0.776	-0.891	38.143	0.003	0.003	0.000	0.000	0.000
103	A	103	ASP	-1	-0.744	-0.794	36.784	-0.007	-0.007	0.000	0.000	0.000
104	A	104	VAL	0	-0.014	-0.007	37.729	-0.001	-0.001	0.000	0.000	0.000
105	A	105	ALA	0	-0.023	-0.018	40.404	0.000	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.801	-0.890	42.544	-0.002	-0.002	0.000	0.000	0.000
107	A	107	LEU	0	-0.014	0.014	41.658	0.000	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.006	0.002	44.343	-0.001	-0.001	0.000	0.000	0.000
109	A	109	ILE	0	-0.003	0.000	46.705	0.000	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.005	0.000	47.553	0.000	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.018	-0.010	45.725	0.000	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.001	0.012	49.538	0.000	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.015	-0.011	51.891	0.000	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.011	-0.008	51.277	0.000	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.054	0.036	52.621	0.000	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.013	-0.004	55.107	0.000	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.928	0.967	57.032	0.005	0.005	0.000	0.000	0.000
118	A	118	ARG	1	0.797	0.872	57.153	0.010	0.010	0.000	0.000	0.000
119	A	119	ILE	0	0.047	0.035	53.072	0.000	0.000	0.000	0.000	0.000
120	A	120	CYS	0	0.002	-0.002	51.308	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.747	-0.812	54.144	-0.014	-0.014	0.000	0.000	0.000
122	A	122	CYS	0	0.007	0.002	57.566	0.000	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.801	-0.863	54.192	-0.011	-0.011	0.000	0.000	0.000
124	A	124	LYS	1	0.946	0.963	52.659	0.015	0.015	0.000	0.000	0.000
125	A	125	TYR	0	-0.033	-0.031	57.231	0.000	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.015	0.013	59.151	0.000	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.828	0.898	51.927	0.012	0.012	0.000	0.000	0.000
128	A	128	ARG	1	0.865	0.952	58.850	0.012	0.012	0.000	0.000	0.000
129	A	129	GLY	0	-0.035	-0.013	61.301	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.036	0.007	63.854	0.000	0.000	0.000	0.000	0.000
131	A	131	TRP	0	0.011	0.001	63.557	0.000	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.856	0.935	66.092	0.009	0.009	0.000	0.000	0.000
133	A	133	PHE	0	-0.041	-0.017	68.731	0.000	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.062	0.040	69.906	0.000	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.839	-0.884	67.984	-0.006	-0.006	0.000	0.000	0.000
136	A	136	PHE	0	-0.004	-0.001	61.189	0.000	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.839	0.918	62.746	0.010	0.010	0.000	0.000	0.000
138	A	138	LEU	0	0.014	-0.002	65.457	0.000	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.061	-0.032	61.494	0.000	0.000	0.000	0.000	0.000
140	A	140	THR	0	0.013	-0.005	61.071	0.001	0.001	0.000	0.000	0.000
141	A	141	LYS	1	0.851	0.918	60.901	0.002	0.002	0.000	0.000	0.000
142	A	142	PHE	0	0.074	0.041	53.650	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.071	0.028	58.991	0.000	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.024	0.035	59.846	0.000	0.000	0.000	0.000	0.000
145	A	145	LYS	1	0.826	0.924	59.137	0.005	0.005	0.000	0.000	0.000
146	A	146	ARG	1	0.883	0.931	58.977	0.005	0.005	0.000	0.000	0.000
147	A	147	VAL	0	0.012	0.001	52.686	-0.001	-0.001	0.000	0.000	0.000
148	A	148	GLY	0	0.050	0.027	54.542	0.001	0.001	0.000	0.000	0.000
149	A	149	ILE	0	-0.044	-0.021	48.211	-0.001	-0.001	0.000	0.000	0.000
150	A	150	ILE	0	0.034	0.017	47.838	0.001	0.001	0.000	0.000	0.000
151	A	151	GLY	0	0.018	0.011	45.797	-0.001	-0.001	0.000	0.000	0.000
152	A	152	LEU	0	0.003	-0.013	46.480	0.000	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.028	-0.011	42.317	0.001	0.001	0.000	0.000	0.000
154	A	154	ARG	1	0.926	0.960	35.795	-0.004	-0.004	0.000	0.000	0.000
155	A	155	ILE	0	0.088	0.049	37.968	0.001	0.001	0.000	0.000	0.000
156	A	156	GLY	0	-0.006	-0.005	41.966	0.000	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.040	-0.019	44.742	0.000	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.057	0.038	42.876	0.000	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.006	-0.002	44.938	0.000	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.003	-0.006	47.226	0.000	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.773	-0.846	46.381	0.005	0.005	0.000	0.000	0.000
162	A	162	ARG	1	0.833	0.920	42.913	0.000	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.017	-0.001	49.861	0.000	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.750	-0.847	52.728	0.002	0.002	0.000	0.000	0.000
165	A	165	ALA	0	0.026	0.045	53.041	0.000	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.078	-0.038	51.921	0.000	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.778	-0.860	56.890	0.000	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.075	-0.024	56.050	0.000	0.000	0.000	0.000	0.000
169	A	169	PRO	0	0.037	0.041	57.240	0.000	0.000	0.000	0.000	0.000
170	A	170	ILE	0	0.002	0.014	52.710	-0.001	-0.001	0.000	0.000	0.000
171	A	171	SER	0	0.043	0.018	55.453	0.001	0.001	0.000	0.000	0.000
172	A	172	TYR	0	-0.029	-0.015	50.742	0.000	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.019	0.034	49.918	0.000	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.024	-0.036	48.362	-0.001	-0.001	0.000	0.000	0.000
175	A	175	ARG	1	1.010	1.019	45.894	0.009	0.009	0.000	0.000	0.000
176	A	176	SER	0	0.010	0.007	49.478	0.000	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.937	0.977	50.759	-0.001	-0.001	0.000	0.000	0.000
178	A	178	LYS	1	0.907	0.966	45.399	0.001	0.001	0.000	0.000	0.000
179	A	179	PRO	0	-0.018	-0.038	50.293	0.000	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.000	-0.015	48.886	0.000	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.045	0.065	51.093	0.000	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.001	-0.019	52.883	0.000	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.047	-0.014	50.370	0.000	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.006	-0.019	55.833	0.000	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.094	-0.060	52.695	0.000	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.008	0.022	55.771	0.000	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.016	-0.003	55.358	0.000	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.031	0.036	56.131	-0.001	-0.001	0.000	0.000	0.000
189	A	189	VAL	0	0.088	0.027	52.067	0.001	0.001	0.000	0.000	0.000
190	A	190	VAL	0	0.085	0.053	55.196	0.000	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.752	-0.775	58.522	-0.004	-0.004	0.000	0.000	0.000
192	A	192	LEU	0	0.011	0.011	53.516	0.000	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.025	0.001	56.747	0.000	0.000	0.000	0.000	0.000
194	A	194	SER	0	-0.011	-0.011	58.137	0.000	0.000	0.000	0.000	0.000
195	A	195	ASN	0	-0.092	-0.045	60.660	0.001	0.001	0.000	0.000	0.000
196	A	196	SER	0	-0.008	-0.004	57.209	0.001	0.001	0.000	0.000	0.000
197	A	197	ASP	-1	-0.790	-0.832	59.247	-0.005	-0.005	0.000	0.000	0.000
198	A	198	ILE	0	-0.013	-0.016	53.416	-0.001	-0.001	0.000	0.000	0.000
199	A	199	LEU	0	0.020	0.021	52.557	0.001	0.001	0.000	0.000	0.000
200	A	200	VAL	0	0.020	0.001	47.383	-0.001	-0.001	0.000	0.000	0.000
201	A	201	VAL	0	0.001	0.008	45.122	0.001	0.001	0.000	0.000	0.000
202	A	202	ALA	0	0.028	0.019	43.879	-0.001	-0.001	0.000	0.000	0.000
203	A	203	CYS	0	-0.048	-0.010	42.837	0.001	0.001	0.000	0.000	0.000
204	A	204	PRO	0	0.050	0.016	38.342	-0.001	-0.001	0.000	0.000	0.000
205	A	205	LEU	0	0.025	0.035	38.944	0.001	0.001	0.000	0.000	0.000
206	A	206	THR	0	-0.015	-0.011	38.999	-0.001	-0.001	0.000	0.000	0.000
207	A	207	PRO	0	0.092	0.036	40.435	0.000	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.895	-0.946	43.563	-0.017	-0.017	0.000	0.000	0.000
209	A	209	THR	0	-0.090	-0.036	43.395	0.001	0.001	0.000	0.000	0.000
210	A	210	THR	0	0.022	0.005	43.761	-0.001	-0.001	0.000	0.000	0.000
211	A	211	HIS	0	-0.044	-0.025	45.837	0.002	0.002	0.000	0.000	0.000
212	A	212	ILE	0	-0.015	0.027	47.731	0.001	0.001	0.000	0.000	0.000
213	A	213	ILE	0	-0.064	-0.026	49.705	0.001	0.001	0.000	0.000	0.000
214	A	214	ASN	0	0.103	0.052	51.871	-0.001	-0.001	0.000	0.000	0.000
215	A	215	ARG	1	0.883	0.905	54.290	0.015	0.015	0.000	0.000	0.000
216	A	216	GLU	-1	-0.938	-0.952	57.665	-0.010	-0.010	0.000	0.000	0.000
217	A	217	VAL	0	-0.012	-0.011	54.182	0.001	0.001	0.000	0.000	0.000
218	A	218	ILE	0	-0.037	-0.022	54.134	0.001	0.001	0.000	0.000	0.000
219	A	219	ASP	-1	-0.759	-0.870	57.655	-0.011	-0.011	0.000	0.000	0.000
220	A	220	ALA	0	-0.031	0.000	59.999	0.001	0.001	0.000	0.000	0.000
221	A	221	LEU	0	-0.053	-0.012	55.694	0.001	0.001	0.000	0.000	0.000
222	A	222	GLY	0	0.072	0.040	59.790	0.001	0.001	0.000	0.000	0.000
223	A	223	PRO	0	-0.004	0.000	61.444	0.000	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.901	0.939	63.246	0.008	0.008	0.000	0.000	0.000
225	A	225	GLY	0	0.033	0.040	59.767	0.000	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.074	-0.041	54.227	-0.001	-0.001	0.000	0.000	0.000
227	A	227	LEU	0	0.031	0.023	50.804	0.001	0.001	0.000	0.000	0.000
228	A	228	ILE	0	-0.012	-0.007	47.805	0.000	0.000	0.000	0.000	0.000
229	A	229	ASN	0	-0.005	-0.020	45.115	0.001	0.001	0.000	0.000	0.000
230	A	230	ILE	0	0.027	0.011	42.305	-0.001	-0.001	0.000	0.000	0.000
231	A	231	GLY	0	0.040	0.036	41.313	0.000	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.787	0.869	34.421	0.025	0.025	0.000	0.000	0.000
233	A	233	GLY	0	0.039	0.038	41.287	0.001	0.001	0.000	0.000	0.000
234	A	234	PRO	0	0.044	0.010	41.216	0.002	0.002	0.000	0.000	0.000
235	A	235	HIS	0	-0.039	-0.018	41.927	0.001	0.001	0.000	0.000	0.000
236	A	236	VAL	0	-0.067	-0.037	45.833	0.002	0.002	0.000	0.000	0.000
237	A	237	ASP	-1	-0.749	-0.859	48.265	-0.021	-0.021	0.000	0.000	0.000
238	A	238	GLU	-1	-0.747	-0.842	47.032	-0.024	-0.024	0.000	0.000	0.000
239	A	239	PRO	0	-0.003	-0.002	50.331	0.001	0.001	0.000	0.000	0.000
240	A	240	GLU	-1	-0.798	-0.877	53.365	-0.015	-0.015	0.000	0.000	0.000
241	A	241	LEU	0	0.011	0.015	50.838	0.001	0.001	0.000	0.000	0.000
242	A	242	VAL	0	0.001	-0.004	52.578	0.001	0.001	0.000	0.000	0.000
243	A	243	SER	0	-0.026	-0.009	55.190	0.001	0.001	0.000	0.000	0.000
244	A	244	ALA	0	0.061	0.024	57.818	0.001	0.001	0.000	0.000	0.000
245	A	245	LEU	0	-0.046	-0.015	54.353	0.001	0.001	0.000	0.000	0.000
246	A	246	VAL	0	-0.042	-0.022	58.173	0.000	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.886	-0.956	60.604	-0.013	-0.013	0.000	0.000	0.000
248	A	248	GLY	0	-0.016	0.016	62.516	0.001	0.001	0.000	0.000	0.000
249	A	249	ARG	1	0.772	0.874	60.426	0.014	0.014	0.000	0.000	0.000
250	A	250	LEU	0	0.006	0.014	55.504	0.000	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.050	0.032	60.167	0.000	0.000	0.000	0.000	0.000
252	A	252	GLY	0	-0.003	-0.016	57.210	0.000	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.009	0.011	52.067	0.000	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.005	-0.003	50.416	0.000	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.059	-0.031	47.164	0.000	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.685	-0.841	40.753	-0.021	-0.021	0.000	0.000	0.000
257	A	257	VAL	0	-0.042	0.013	40.327	-0.002	-0.002	0.000	0.000	0.000
258	A	258	PHE	0	0.019	-0.005	42.151	0.002	0.002	0.000	0.000	0.000
259	A	259	GLU	-1	-0.781	-0.852	42.241	-0.027	-0.027	0.000	0.000	0.000
260	A	260	ARG	1	0.959	0.996	41.667	0.033	0.033	0.000	0.000	0.000
261	A	261	GLU	-1	-0.732	-0.811	38.138	-0.033	-0.033	0.000	0.000	0.000
262	A	262	PRO	0	0.002	-0.012	37.817	-0.002	-0.002	0.000	0.000	0.000
263	A	263	GLU	-1	-0.898	-0.950	40.585	-0.036	-0.036	0.000	0.000	0.000
264	A	264	VAL	0	-0.005	-0.001	43.910	0.001	0.001	0.000	0.000	0.000
265	A	265	PRO	0	-0.018	0.000	46.752	0.000	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.796	-0.890	49.898	-0.026	-0.026	0.000	0.000	0.000
267	A	267	LYS	1	0.927	0.991	52.075	0.018	0.018	0.000	0.000	0.000
268	A	268	LEU	0	0.024	0.006	50.329	0.001	0.001	0.000	0.000	0.000
269	A	269	PHE	0	0.004	0.001	48.109	0.001	0.001	0.000	0.000	0.000
270	A	270	GLY	0	-0.040	-0.001	53.561	0.001	0.001	0.000	0.000	0.000
271	A	271	LEU	0	-0.049	-0.016	56.066	0.001	0.001	0.000	0.000	0.000
272	A	272	GLU	-1	-0.717	-0.805	56.287	-0.011	-0.011	0.000	0.000	0.000
273	A	273	ASN	0	-0.063	-0.023	57.786	0.000	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.058	0.036	52.659	0.000	0.000	0.000	0.000	0.000
275	A	275	VAL	0	-0.026	-0.012	48.891	0.000	0.000	0.000	0.000	0.000
276	A	276	LEU	0	-0.009	0.003	47.763	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.014	-0.009	43.409	0.000	0.000	0.000	0.000	0.000
278	A	278	PRO	0	0.017	0.014	40.016	0.000	0.000	0.000	0.000	0.000
279	A	279	HIS	0	-0.020	-0.002	37.114	0.000	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.031	-0.029	37.361	-0.002	-0.002	0.000	0.000	0.000
281	A	281	GLY	0	0.007	0.007	38.619	0.002	0.002	0.000	0.000	0.000
282	A	282	SER	0	-0.011	-0.032	33.647	0.001	0.001	0.000	0.000	0.000
283	A	283	GLY	0	-0.034	-0.011	34.282	0.000	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.018	-0.020	34.964	0.000	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.002	-0.003	31.764	-0.001	-0.001	0.000	0.000	0.000
286	A	286	GLU	-1	-0.792	-0.897	31.411	-0.003	-0.003	0.000	0.000	0.000
287	A	287	THR	0	0.035	-0.011	31.315	0.003	0.003	0.000	0.000	0.000
288	A	288	ARG	1	0.881	0.930	29.476	0.028	0.028	0.000	0.000	0.000
289	A	289	LYS	1	0.889	0.962	24.843	-0.013	-0.013	0.000	0.000	0.000
290	A	290	VAL	0	0.017	0.021	26.096	0.001	0.001	0.000	0.000	0.000
291	A	291	MET	0	-0.016	0.003	26.377	0.002	0.002	0.000	0.000	0.000
292	A	292	ALA	0	-0.015	-0.004	23.391	-0.003	-0.003	0.000	0.000	0.000
293	A	293	ASP	-1	-0.710	-0.819	21.861	0.005	0.005	0.000	0.000	0.000
294	A	294	LEU	0	0.001	0.022	21.574	0.007	0.007	0.000	0.000	0.000
295	A	295	VAL	0	-0.021	0.000	20.189	0.002	0.002	0.000	0.000	0.000
296	A	296	VAL	0	-0.026	-0.011	16.508	-0.004	-0.004	0.000	0.000	0.000
297	A	297	GLY	0	0.052	0.025	17.294	0.009	0.009	0.000	0.000	0.000
298	A	298	ASN	0	0.003	-0.019	18.522	0.022	0.022	0.000	0.000	0.000
299	A	299	LEU	0	0.027	0.018	15.256	0.004	0.004	0.000	0.000	0.000
300	A	300	GLU	-1	-0.864	-0.936	13.470	0.086	0.086	0.000	0.000	0.000
301	A	301	ALA	0	-0.040	0.001	14.102	0.040	0.040	0.000	0.000	0.000
302	A	302	HIS	0	0.059	0.022	14.832	0.040	0.040	0.000	0.000	0.000
303	A	303	PHE	0	-0.045	-0.022	10.544	0.000	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.085	-0.046	10.963	0.073	0.073	0.000	0.000	0.000
305	A	305	GLY	0	-0.023	-0.011	12.799	0.026	0.026	0.000	0.000	0.000
306	A	306	LYS	1	0.896	0.963	15.575	-0.169	-0.169	0.000	0.000	0.000
307	A	307	PRO	0	0.033	0.029	18.343	-0.017	-0.017	0.000	0.000	0.000
308	A	308	LEU	0	-0.001	0.038	19.254	0.005	0.005	0.000	0.000	0.000
309	A	309	LEU	0	-0.033	-0.012	21.398	0.003	0.003	0.000	0.000	0.000
310	A	310	THR	0	-0.034	-0.028	24.106	0.001	0.001	0.000	0.000	0.000
311	A	311	PRO	0	-0.013	-0.010	24.921	-0.007	-0.007	0.000	0.000	0.000
312	A	312	VAL	0	-0.063	-0.029	26.337	0.002	0.002	0.000	0.000	0.000
313	A	313	VAL	-1	-0.810	-0.880	25.677	-0.007	-0.007	0.000	0.000	0.000
314	A	315	HOH	0	-0.030	-0.022	57.984	0.000	0.000	0.000	0.000	0.000
315	A	316	HOH	0	-0.036	-0.024	36.961	0.000	0.000	0.000	0.000	0.000
316	A	317	HOH	0	0.000	0.005	24.310	-0.001	-0.001	0.000	0.000	0.000
317	A	318	HOH	0	-0.077	-0.064	40.592	0.000	0.000	0.000	0.000	0.000
318	A	319	HOH	0	-0.001	-0.006	36.192	-0.001	-0.001	0.000	0.000	0.000
319	A	320	HOH	0	-0.009	-0.012	46.323	0.001	0.001	0.000	0.000	0.000
320	A	321	HOH	0	-0.015	-0.023	28.255	0.000	0.000	0.000	0.000	0.000
321	A	322	HOH	0	-0.006	-0.004	35.904	0.000	0.000	0.000	0.000	0.000
322	A	323	HOH	0	-0.036	-0.024	37.403	-0.001	-0.001	0.000	0.000	0.000
323	A	324	HOH	0	-0.013	-0.011	36.055	0.000	0.000	0.000	0.000	0.000
324	A	325	HOH	0	-0.009	-0.008	29.346	0.002	0.002	0.000	0.000	0.000
325	A	326	HOH	0	-0.025	-0.021	55.091	0.000	0.000	0.000	0.000	0.000
326	A	327	HOH	0	-0.037	-0.030	45.256	-0.001	-0.001	0.000	0.000	0.000
327	A	329	HOH	0	-0.054	-0.035	39.925	0.000	0.000	0.000	0.000	0.000
328	A	330	HOH	0	-0.014	-0.024	35.931	-0.001	-0.001	0.000	0.000	0.000
329	A	331	HOH	0	0.001	-0.016	57.659	0.000	0.000	0.000	0.000	0.000
330	A	332	HOH	0	0.003	-0.002	46.859	-0.001	-0.001	0.000	0.000	0.000
331	A	333	HOH	0	-0.058	-0.064	60.975	0.000	0.000	0.000	0.000	0.000
332	A	334	HOH	0	0.000	-0.003	65.199	0.000	0.000	0.000	0.000	0.000
333	A	335	HOH	0	-0.016	-0.037	25.584	0.006	0.006	0.000	0.000	0.000
334	A	336	HOH	0	0.031	0.019	69.828	0.000	0.000	0.000	0.000	0.000
335	A	338	HOH	0	0.004	-0.014	57.378	0.000	0.000	0.000	0.000	0.000
336	A	339	HOH	0	0.013	0.018	32.514	0.001	0.001	0.000	0.000	0.000
337	A	340	HOH	0	-0.013	-0.008	46.903	0.001	0.001	0.000	0.000	0.000
338	A	342	HOH	0	-0.021	-0.039	43.218	0.000	0.000	0.000	0.000	0.000
339	A	344	HOH	0	-0.041	-0.043	57.629	0.000	0.000	0.000	0.000	0.000
340	A	346	HOH	0	-0.043	-0.036	60.859	0.000	0.000	0.000	0.000	0.000
341	A	347	HOH	0	-0.032	-0.026	31.031	0.000	0.000	0.000	0.000	0.000
342	A	348	HOH	0	-0.054	-0.040	51.629	0.000	0.000	0.000	0.000	0.000
343	A	349	HOH	0	-0.010	-0.013	57.320	0.000	0.000	0.000	0.000	0.000
344	A	350	HOH	0	-0.007	-0.007	33.227	-0.002	-0.002	0.000	0.000	0.000
345	A	351	HOH	0	-0.038	-0.021	22.407	0.005	0.005	0.000	0.000	0.000
346	A	352	HOH	0	-0.018	-0.025	58.106	0.000	0.000	0.000	0.000	0.000
347	A	353	HOH	0	-0.020	-0.015	25.112	0.002	0.002	0.000	0.000	0.000
348	A	354	HOH	0	-0.037	-0.025	66.307	0.000	0.000	0.000	0.000	0.000
349	A	356	HOH	0	-0.038	-0.026	29.494	0.001	0.001	0.000	0.000	0.000
350	A	357	HOH	0	-0.043	-0.028	33.506	0.001	0.001	0.000	0.000	0.000
351	A	358	HOH	0	-0.007	-0.001	36.845	0.001	0.001	0.000	0.000	0.000
352	A	359	HOH	0	-0.023	-0.020	19.766	0.002	0.002	0.000	0.000	0.000
353	A	360	HOH	0	-0.026	-0.016	59.778	0.000	0.000	0.000	0.000	0.000
354	A	361	HOH	0	-0.053	-0.041	57.524	0.000	0.000	0.000	0.000	0.000
355	A	363	HOH	0	0.033	0.023	67.664	0.000	0.000	0.000	0.000	0.000
356	A	364	HOH	0	-0.066	-0.056	32.180	0.001	0.001	0.000	0.000	0.000
357	A	365	HOH	0	0.051	0.028	39.747	0.000	0.000	0.000	0.000	0.000
358	A	366	HOH	0	-0.008	-0.023	54.402	0.000	0.000	0.000	0.000	0.000
359	A	367	HOH	0	-0.033	-0.027	33.198	0.001	0.001	0.000	0.000	0.000
360	A	368	HOH	0	-0.007	-0.008	13.235	-0.021	-0.021	0.000	0.000	0.000
361	A	369	HOH	0	-0.002	-0.016	54.710	0.000	0.000	0.000	0.000	0.000
362	A	370	HOH	0	0.058	0.031	31.006	0.000	0.000	0.000	0.000	0.000
363	A	371	HOH	0	-0.007	-0.008	20.291	0.006	0.006	0.000	0.000	0.000
364	A	372	HOH	0	-0.036	-0.023	63.231	0.000	0.000	0.000	0.000	0.000
365	A	373	HOH	0	0.014	0.005	37.077	-0.001	-0.001	0.000	0.000	0.000
366	A	374	HOH	0	-0.063	-0.060	48.611	0.000	0.000	0.000	0.000	0.000
367	A	375	HOH	0	-0.059	-0.045	43.939	0.000	0.000	0.000	0.000	0.000
368	A	376	HOH	0	-0.066	-0.060	14.510	-0.008	-0.008	0.000	0.000	0.000
369	A	378	HOH	0	0.008	0.012	47.777	0.000	0.000	0.000	0.000	0.000
370	A	379	HOH	0	-0.040	-0.032	48.949	0.000	0.000	0.000	0.000	0.000
371	A	380	HOH	0	-0.033	-0.035	25.920	0.000	0.000	0.000	0.000	0.000
372	A	381	HOH	0	0.011	0.011	52.967	0.000	0.000	0.000	0.000	0.000
373	A	382	HOH	0	-0.047	-0.035	55.712	0.000	0.000	0.000	0.000	0.000
374	A	383	HOH	0	-0.020	0.001	61.002	0.000	0.000	0.000	0.000	0.000
375	A	384	HOH	0	0.014	0.008	57.938	0.000	0.000	0.000	0.000	0.000
376	A	386	HOH	0	-0.068	-0.060	42.287	0.000	0.000	0.000	0.000	0.000
377	A	387	HOH	0	-0.024	-0.012	32.877	0.001	0.001	0.000	0.000	0.000
378	A	388	HOH	0	-0.029	-0.036	60.444	0.000	0.000	0.000	0.000	0.000
379	A	389	HOH	0	0.008	0.010	60.474	0.000	0.000	0.000	0.000	0.000
380	A	390	HOH	0	0.012	0.009	60.539	0.000	0.000	0.000	0.000	0.000
381	A	393	HOH	0	-0.022	-0.012	68.592	0.000	0.000	0.000	0.000	0.000
382	A	395	HOH	0	-0.003	-0.010	29.708	-0.003	-0.003	0.000	0.000	0.000
383	A	397	HOH	0	-0.004	0.001	63.800	0.000	0.000	0.000	0.000	0.000
384	A	398	HOH	0	0.028	0.027	56.216	0.000	0.000	0.000	0.000	0.000
385	A	400	HOH	0	-0.058	-0.044	19.515	0.003	0.003	0.000	0.000	0.000
386	A	401	HOH	0	0.011	0.012	59.967	0.000	0.000	0.000	0.000	0.000
387	A	402	HOH	0	-0.072	-0.042	63.843	0.000	0.000	0.000	0.000	0.000
388	A	404	HOH	0	0.026	0.025	43.480	0.000	0.000	0.000	0.000	0.000
389	A	406	HOH	0	-0.038	-0.023	20.159	0.001	0.001	0.000	0.000	0.000
390	A	407	HOH	0	-0.038	-0.021	31.806	0.000	0.000	0.000	0.000	0.000
391	A	408	HOH	0	0.011	0.006	25.398	0.002	0.002	0.000	0.000	0.000
392	A	409	HOH	0	-0.027	-0.027	36.934	0.000	0.000	0.000	0.000	0.000
393	A	411	HOH	0	-0.011	-0.008	10.712	-0.045	-0.045	0.000	0.000	0.000
394	A	412	HOH	0	-0.035	-0.017	40.282	0.001	0.001	0.000	0.000	0.000
395	A	413	HOH	0	-0.053	-0.041	23.265	0.005	0.005	0.000	0.000	0.000
396	A	414	HOH	0	-0.032	-0.024	52.660	0.000	0.000	0.000	0.000	0.000
397	A	415	HOH	0	0.058	0.031	50.188	0.001	0.001	0.000	0.000	0.000
398	A	417	HOH	0	-0.027	-0.016	16.275	-0.010	-0.010	0.000	0.000	0.000
399	A	418	HOH	0	-0.013	-0.019	25.359	0.000	0.000	0.000	0.000	0.000
400	A	419	HOH	0	0.008	0.009	27.512	-0.001	-0.001	0.000	0.000	0.000
401	A	423	HOH	0	-0.030	-0.033	60.285	0.000	0.000	0.000	0.000	0.000
402	A	424	HOH	0	-0.042	-0.053	44.951	-0.001	-0.001	0.000	0.000	0.000
403	A	425	HOH	0	-0.064	-0.049	49.163	0.000	0.000	0.000	0.000	0.000
404	A	426	HOH	0	-0.024	-0.027	64.809	0.000	0.000	0.000	0.000	0.000
405	A	427	HOH	0	0.024	0.028	7.545	0.123	0.123	0.000	0.000	0.000
406	A	428	HOH	0	-0.052	-0.043	62.069	0.000	0.000	0.000	0.000	0.000
407	A	429	HOH	0	-0.033	-0.015	61.258	0.000	0.000	0.000	0.000	0.000
408	A	430	HOH	0	-0.060	-0.039	21.539	0.001	0.001	0.000	0.000	0.000
409	A	431	HOH	0	-0.036	-0.045	35.440	0.001	0.001	0.000	0.000	0.000
410	A	432	HOH	0	0.031	0.014	63.949	0.000	0.000	0.000	0.000	0.000
411	A	436	HOH	0	-0.040	-0.031	69.007	0.000	0.000	0.000	0.000	0.000
412	A	439	HOH	0	0.000	-0.002	58.444	0.000	0.000	0.000	0.000	0.000
413	A	440	HOH	0	-0.052	-0.030	48.925	0.000	0.000	0.000	0.000	0.000
414	A	445	HOH	0	-0.024	-0.015	63.394	0.000	0.000	0.000	0.000	0.000
415	A	446	HOH	0	-0.017	-0.016	62.106	0.000	0.000	0.000	0.000	0.000
416	A	447	HOH	0	0.005	0.005	63.254	0.000	0.000	0.000	0.000	0.000
417	A	450	HOH	0	-0.029	-0.021	61.729	0.000	0.000	0.000	0.000	0.000
418	A	451	HOH	0	-0.028	-0.031	29.862	0.001	0.001	0.000	0.000	0.000
419	A	452	HOH	0	-0.046	-0.044	63.427	0.000	0.000	0.000	0.000	0.000
420	A	454	HOH	0	-0.050	-0.042	25.198	0.003	0.003	0.000	0.000	0.000
421	A	455	HOH	0	-0.005	-0.022	35.163	-0.001	-0.001	0.000	0.000	0.000
422	A	457	HOH	0	-0.050	-0.041	51.407	0.000	0.000	0.000	0.000	0.000
423	A	458	HOH	0	-0.035	-0.028	56.830	0.000	0.000	0.000	0.000	0.000
424	A	461	HOH	0	-0.039	-0.031	63.249	0.000	0.000	0.000	0.000	0.000
425	A	463	HOH	0	-0.037	-0.016	69.702	0.000	0.000	0.000	0.000	0.000
426	A	465	HOH	0	-0.031	-0.019	57.626	0.000	0.000	0.000	0.000	0.000
427	A	472	HOH	0	-0.042	-0.038	63.768	0.000	0.000	0.000	0.000	0.000
428	A	473	HOH	0	0.041	0.031	65.888	0.000	0.000	0.000	0.000	0.000
429	A	475	HOH	0	0.004	-0.006	31.675	0.000	0.000	0.000	0.000	0.000
430	A	477	HOH	0	-0.029	-0.027	55.068	0.000	0.000	0.000	0.000	0.000
431	A	483	HOH	0	-0.006	-0.009	12.208	-0.019	-0.019	0.000	0.000	0.000
432	A	488	HOH	0	-0.044	-0.023	36.489	0.001	0.001	0.000	0.000	0.000
433	A	491	HOH	0	-0.035	-0.022	19.795	0.006	0.006	0.000	0.000	0.000
434	A	493	HOH	0	0.019	0.020	64.396	0.000	0.000	0.000	0.000	0.000
435	A	495	HOH	0	-0.032	-0.027	28.639	-0.002	-0.002	0.000	0.000	0.000
436	A	496	HOH	0	-0.055	-0.045	71.084	0.000	0.000	0.000	0.000	0.000
437	A	497	HOH	0	-0.057	-0.061	30.428	0.001	0.001	0.000	0.000	0.000
438	A	498	HOH	0	-0.038	-0.040	63.273	0.000	0.000	0.000	0.000	0.000
439	A	500	HOH	0	-0.055	-0.037	33.818	0.002	0.002	0.000	0.000	0.000
440	A	501	HOH	0	-0.026	-0.048	15.521	0.007	0.007	0.000	0.000	0.000
441	A	502	HOH	0	-0.027	-0.021	36.959	0.000	0.000	0.000	0.000	0.000
442	A	503	HOH	0	-0.054	-0.037	60.798	0.000	0.000	0.000	0.000	0.000
443	A	506	HOH	0	-0.050	-0.043	55.266	0.000	0.000	0.000	0.000	0.000
444	A	507	HOH	0	0.013	0.005	30.513	0.001	0.001	0.000	0.000	0.000
445	A	508	HOH	0	-0.040	-0.052	20.969	0.006	0.006	0.000	0.000	0.000
446	A	510	HOH	0	-0.023	-0.011	13.302	0.009	0.009	0.000	0.000	0.000
447	A	512	HOH	0	-0.034	-0.035	51.678	0.000	0.000	0.000	0.000	0.000
448	A	513	HOH	0	-0.032	-0.025	60.815	0.000	0.000	0.000	0.000	0.000
449	A	514	HOH	0	-0.051	-0.043	54.943	0.000	0.000	0.000	0.000	0.000
450	A	515	HOH	0	-0.012	-0.032	18.204	-0.008	-0.008	0.000	0.000	0.000
451	A	516	HOH	0	-0.037	-0.056	14.416	-0.033	-0.033	0.000	0.000	0.000
452	A	517	HOH	0	-0.047	-0.026	37.090	0.000	0.000	0.000	0.000	0.000
453	A	518	HOH	0	-0.036	-0.026	22.655	0.007	0.007	0.000	0.000	0.000
454	A	519	HOH	0	-0.039	-0.023	13.097	0.003	0.003	0.000	0.000	0.000
455	A	520	HOH	0	-0.017	-0.013	62.929	0.000	0.000	0.000	0.000	0.000
456	A	522	HOH	0	-0.032	-0.028	18.879	-0.003	-0.003	0.000	0.000	0.000
457	A	523	HOH	0	-0.022	-0.018	36.975	0.000	0.000	0.000	0.000	0.000
458	A	524	HOH	0	-0.037	-0.026	18.013	0.005	0.005	0.000	0.000	0.000
459	A	525	HOH	0	0.017	0.010	7.494	-0.098	-0.098	0.000	0.000	0.000
460	A	527	HOH	0	-0.023	-0.017	29.572	-0.002	-0.002	0.000	0.000	0.000
461	A	528	HOH	0	-0.040	-0.024	57.478	0.000	0.000	0.000	0.000	0.000
462	A	529	HOH	0	0.043	0.035	54.649	0.000	0.000	0.000	0.000	0.000
463	A	530	HOH	0	-0.005	0.028	19.151	0.007	0.007	0.000	0.000	0.000
464	A	532	HOH	0	-0.021	-0.028	57.630	0.000	0.000	0.000	0.000	0.000
465	A	537	HOH	0	-0.055	-0.053	45.180	0.000	0.000	0.000	0.000	0.000
466	A	538	HOH	0	-0.008	0.019	64.069	0.000	0.000	0.000	0.000	0.000
467	A	540	HOH	0	-0.041	-0.048	32.419	0.001	0.001	0.000	0.000	0.000
468	A	541	HOH	0	0.036	0.025	64.735	0.000	0.000	0.000	0.000	0.000
469	A	543	HOH	0	-0.044	-0.029	35.500	-0.001	-0.001	0.000	0.000	0.000
470	A	547	HOH	0	-0.028	-0.023	61.786	0.000	0.000	0.000	0.000	0.000
471	A	548	HOH	0	-0.040	-0.039	42.210	-0.001	-0.001	0.000	0.000	0.000
472	A	549	HOH	0	-0.069	-0.078	60.525	0.000	0.000	0.000	0.000	0.000
473	A	552	HOH	0	-0.008	0.007	31.562	0.000	0.000	0.000	0.000	0.000
474	A	554	HOH	0	-0.038	-0.027	64.546	0.000	0.000	0.000	0.000	0.000
475	A	555	HOH	0	0.015	-0.011	59.361	0.000	0.000	0.000	0.000	0.000
476	A	559	HOH	0	0.027	-0.003	30.540	0.000	0.000	0.000	0.000	0.000
477	A	562	HOH	0	-0.031	-0.018	39.808	0.001	0.001	0.000	0.000	0.000
478	A	563	HOH	0	-0.064	-0.051	53.331	0.000	0.000	0.000	0.000	0.000
479	A	564	HOH	0	-0.071	-0.052	62.068	0.000	0.000	0.000	0.000	0.000
480	A	565	HOH	0	-0.038	-0.060	63.626	0.000	0.000	0.000	0.000	0.000
481	A	567	HOH	0	0.032	0.023	64.674	0.000	0.000	0.000	0.000	0.000
482	A	571	HOH	0	0.001	0.005	28.270	0.000	0.000	0.000	0.000	0.000
483	A	573	HOH	0	-0.020	-0.006	42.280	0.000	0.000	0.000	0.000	0.000
484	A	574	HOH	0	-0.040	-0.029	33.745	0.000	0.000	0.000	0.000	0.000
485	A	575	HOH	0	-0.038	-0.035	37.973	0.000	0.000	0.000	0.000	0.000
486	A	577	HOH	0	0.064	0.063	30.987	-0.002	-0.002	0.000	0.000	0.000
487	A	578	HOH	0	-0.034	-0.026	25.282	0.000	0.000	0.000	0.000	0.000
488	A	581	HOH	0	-0.068	-0.090	28.393	0.001	0.001	0.000	0.000	0.000
489	A	583	HOH	0	-0.016	-0.005	25.357	0.000	0.000	0.000	0.000	0.000
490	A	584	HOH	0	-0.040	-0.039	55.276	0.000	0.000	0.000	0.000	0.000
491	A	586	HOH	0	-0.070	-0.056	21.910	0.000	0.000	0.000	0.000	0.000
492	A	589	HOH	0	-0.051	-0.030	54.037	0.000	0.000	0.000	0.000	0.000
493	A	590	HOH	0	-0.004	-0.002	51.318	0.000	0.000	0.000	0.000	0.000
494	A	591	HOH	0	-0.037	-0.021	40.859	-0.001	-0.001	0.000	0.000	0.000
495	A	592	HOH	0	-0.002	0.000	68.036	0.000	0.000	0.000	0.000	0.000
496	A	593	HOH	0	-0.050	-0.068	20.794	-0.002	-0.002	0.000	0.000	0.000
497	A	594	HOH	0	-0.008	0.001	59.580	0.000	0.000	0.000	0.000	0.000
498	A	595	HOH	0	-0.037	-0.023	63.907	0.000	0.000	0.000	0.000	0.000
499	A	596	HOH	0	-0.024	-0.028	17.638	0.014	0.014	0.000	0.000	0.000
500	A	597	HOH	0	-0.013	-0.020	32.917	0.001	0.001	0.000	0.000	0.000
501	A	598	HOH	0	0.059	0.058	34.512	0.001	0.001	0.000	0.000	0.000
502	A	599	HOH	0	-0.045	-0.036	30.284	0.002	0.002	0.000	0.000	0.000
503	A	600	HOH	0	0.014	0.012	31.502	-0.002	-0.002	0.000	0.000	0.000

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