FMO DATABASE

FMODB ID: P7MGK

Calculation Name: 3AJ6-A-Xray28

Preferred Name:

Target Type:

Ligand Name: 2-acetamido-2-deoxy-beta-d-galactopyranose

ligand 3-letter code: NGA

PDB ID: 3AJ6

Chain ID: A

ChEMBL ID:

UniProt ID: P0DPR0

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	573
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5629938.31483
FMO2-HF: Nuclear repulsion	5491332.459557
FMO2-HF: Total energy	-138605.855273
FMO2-MP2: Total energy	-139005.84725

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:3:ACE)

Summations of interaction energy for fragment #1(A:3: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.
0.383	1.237	-0.011	-0.359	-0.483	0

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.011

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	5	ASN	0	0.016	0.029	3.842	1.147	1.913	-0.011	-0.332	-0.422
4	A	6	ALA	0	0.091	0.050	6.962	0.432	0.432	0.000	0.000	0.000
5	A	7	ASN	0	-0.002	-0.003	5.941	0.290	0.290	0.000	0.000	0.000
6	A	8	ASP	-1	-0.751	-0.854	8.767	-0.255	-0.255	0.000	0.000	0.000
7	A	9	LEU	0	0.000	0.008	10.950	-0.012	-0.012	0.000	0.000	0.000
8	A	10	ARG	1	0.845	0.933	10.563	0.531	0.531	0.000	0.000	0.000
9	A	11	ASN	0	0.059	0.014	16.356	0.018	0.018	0.000	0.000	0.000
10	A	12	ASN	0	0.064	0.042	19.542	-0.014	-0.014	0.000	0.000	0.000
11	A	13	GLU	-1	-0.773	-0.832	15.411	-0.296	-0.296	0.000	0.000	0.000
12	A	14	VAL	0	-0.014	-0.014	17.473	0.031	0.031	0.000	0.000	0.000
13	A	15	PHE	0	-0.003	-0.011	12.430	-0.032	-0.032	0.000	0.000	0.000
14	A	16	PHE	0	0.043	0.018	14.311	0.025	0.025	0.000	0.000	0.000
15	A	17	ILE	0	-0.005	-0.001	14.766	0.002	0.002	0.000	0.000	0.000
16	A	18	SER	0	-0.012	-0.019	14.411	-0.008	-0.008	0.000	0.000	0.000
17	A	19	PRO	0	0.006	0.037	16.158	0.016	0.016	0.000	0.000	0.000
18	A	20	SER	0	0.027	-0.003	14.667	0.018	0.018	0.000	0.000	0.000
19	A	21	ASN	0	-0.031	0.000	15.138	0.032	0.032	0.000	0.000	0.000
20	A	22	ASN	0	0.020	0.004	16.954	-0.001	-0.001	0.000	0.000	0.000
21	A	23	THR	0	0.063	0.027	12.617	-0.014	-0.014	0.000	0.000	0.000
22	A	24	ASN	0	0.021	0.079	14.697	-0.035	-0.035	0.000	0.000	0.000
23	A	25	LYS	1	0.834	0.924	17.621	-0.072	-0.072	0.000	0.000	0.000
24	A	26	VAL	0	-0.009	0.004	17.047	0.006	0.006	0.000	0.000	0.000
25	A	27	LEU	0	0.005	0.009	19.503	0.004	0.004	0.000	0.000	0.000
26	A	28	ASP	-1	-0.717	-0.844	21.877	-0.029	-0.029	0.000	0.000	0.000
27	A	29	LYS	1	0.843	0.917	24.734	0.035	0.035	0.000	0.000	0.000
28	A	30	ILE	0	0.019	0.026	27.836	-0.004	-0.004	0.000	0.000	0.000
29	A	31	SER	0	0.001	0.018	30.422	-0.001	-0.001	0.000	0.000	0.000
30	A	32	GLN	0	0.080	0.024	32.501	-0.003	-0.003	0.000	0.000	0.000
31	A	33	SER	0	-0.029	-0.012	34.049	0.000	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.778	-0.854	31.358	0.008	0.008	0.000	0.000	0.000
33	A	35	VAL	0	0.001	-0.007	26.559	-0.004	-0.004	0.000	0.000	0.000
34	A	36	LYS	1	0.905	0.952	26.890	-0.011	-0.011	0.000	0.000	0.000
35	A	37	LEU	0	-0.013	-0.001	21.185	-0.004	-0.004	0.000	0.000	0.000
36	A	38	TRP	0	0.027	0.015	23.022	0.004	0.004	0.000	0.000	0.000
37	A	39	ASN	0	0.052	0.038	21.882	0.008	0.008	0.000	0.000	0.000
38	A	40	LYS	1	0.821	0.901	13.820	0.063	0.063	0.000	0.000	0.000
39	A	41	LEU	0	-0.032	-0.022	20.369	0.002	0.002	0.000	0.000	0.000
40	A	42	SER	0	0.001	0.019	18.931	-0.013	-0.013	0.000	0.000	0.000
41	A	43	GLY	0	0.073	0.048	20.856	-0.010	-0.010	0.000	0.000	0.000
42	A	44	ALA	0	0.038	0.006	23.051	-0.002	-0.002	0.000	0.000	0.000
43	A	45	ASN	0	-0.030	-0.005	24.558	-0.008	-0.008	0.000	0.000	0.000
44	A	46	GLN	0	0.002	-0.006	21.051	0.000	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.824	0.931	19.160	0.124	0.124	0.000	0.000	0.000
46	A	48	TRP	0	-0.015	-0.020	19.697	0.010	0.010	0.000	0.000	0.000
47	A	49	ARG	1	0.799	0.911	19.538	0.113	0.113	0.000	0.000	0.000
48	A	50	LEU	0	-0.027	0.002	17.010	0.019	0.019	0.000	0.000	0.000
49	A	51	ILE	0	0.008	0.003	21.129	-0.012	-0.012	0.000	0.000	0.000
50	A	52	TYR	0	-0.003	-0.020	22.139	0.013	0.013	0.000	0.000	0.000
51	A	53	ASP	-1	-0.853	-0.912	24.151	-0.036	-0.036	0.000	0.000	0.000
52	A	54	THR	0	0.048	-0.005	26.360	0.003	0.003	0.000	0.000	0.000
53	A	55	ASN	0	0.009	0.026	27.340	0.007	0.007	0.000	0.000	0.000
54	A	56	LYS	1	0.906	0.951	29.059	0.022	0.022	0.000	0.000	0.000
55	A	57	GLN	0	-0.007	0.039	24.792	0.008	0.008	0.000	0.000	0.000
56	A	58	ALA	0	0.005	0.005	24.312	0.008	0.008	0.000	0.000	0.000
57	A	59	TYR	0	-0.011	-0.019	17.979	0.000	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.823	0.895	24.256	0.045	0.045	0.000	0.000	0.000
59	A	61	ILE	0	-0.014	-0.016	21.547	-0.009	-0.009	0.000	0.000	0.000
60	A	62	LYS	1	0.837	0.912	23.938	0.081	0.081	0.000	0.000	0.000
61	A	63	VAL	0	0.011	0.022	24.195	-0.009	-0.009	0.000	0.000	0.000
62	A	64	MET	0	-0.034	0.001	22.595	-0.001	-0.001	0.000	0.000	0.000
63	A	65	ASP	-1	-0.691	-0.811	25.535	-0.045	-0.045	0.000	0.000	0.000
64	A	66	ASN	0	0.035	0.026	28.332	-0.001	-0.001	0.000	0.000	0.000
65	A	67	THR	0	-0.052	-0.033	30.766	0.003	0.003	0.000	0.000	0.000
66	A	68	SER	0	0.033	0.005	29.870	0.001	0.001	0.000	0.000	0.000
67	A	69	LEU	0	-0.027	0.014	30.742	0.002	0.002	0.000	0.000	0.000
68	A	70	ILE	0	0.027	0.009	27.904	-0.005	-0.005	0.000	0.000	0.000
69	A	71	LEU	0	0.003	0.019	23.973	0.005	0.005	0.000	0.000	0.000
70	A	72	THR	0	-0.015	0.000	27.680	-0.001	-0.001	0.000	0.000	0.000
71	A	73	TRP	0	0.013	-0.005	30.504	0.002	0.002	0.000	0.000	0.000
72	A	74	ASN	0	-0.037	-0.015	31.837	-0.006	-0.006	0.000	0.000	0.000
73	A	75	ALA	0	0.045	0.050	35.371	0.002	0.002	0.000	0.000	0.000
74	A	76	PRO	0	0.007	-0.013	36.935	-0.002	-0.002	0.000	0.000	0.000
75	A	77	LEU	0	0.000	0.004	37.202	0.002	0.002	0.000	0.000	0.000
76	A	78	SER	0	0.053	0.033	33.691	-0.001	-0.001	0.000	0.000	0.000
77	A	79	SER	0	0.040	0.009	32.458	0.002	0.002	0.000	0.000	0.000
78	A	80	VAL	0	-0.002	-0.013	27.923	-0.001	-0.001	0.000	0.000	0.000
79	A	81	SER	0	-0.050	-0.024	30.987	0.000	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.002	0.020	28.364	-0.001	-0.001	0.000	0.000	0.000
81	A	83	LYS	1	0.907	0.936	30.954	0.006	0.006	0.000	0.000	0.000
82	A	84	THR	0	0.075	0.037	32.763	-0.003	-0.003	0.000	0.000	0.000
83	A	85	ASP	-1	-0.775	-0.846	32.197	-0.030	-0.030	0.000	0.000	0.000
84	A	86	THR	0	-0.036	-0.022	34.007	0.000	0.000	0.000	0.000	0.000
85	A	87	ASN	0	0.018	0.024	33.812	-0.001	-0.001	0.000	0.000	0.000
86	A	88	GLY	0	0.080	0.062	34.875	0.002	0.002	0.000	0.000	0.000
87	A	89	ASP	-1	-0.722	-0.856	33.146	-0.008	-0.008	0.000	0.000	0.000
88	A	90	ASN	0	-0.058	-0.042	31.764	-0.001	-0.001	0.000	0.000	0.000
89	A	91	GLN	0	-0.033	-0.042	30.281	0.001	0.001	0.000	0.000	0.000
90	A	92	TYR	0	0.029	0.042	27.664	-0.005	-0.005	0.000	0.000	0.000
91	A	93	TRP	0	-0.020	-0.028	23.850	0.011	0.011	0.000	0.000	0.000
92	A	94	TYR	0	-0.003	0.011	23.093	-0.008	-0.008	0.000	0.000	0.000
93	A	95	LEU	0	-0.016	0.004	18.030	0.009	0.009	0.000	0.000	0.000
94	A	96	LEU	0	0.012	0.022	17.975	-0.009	-0.009	0.000	0.000	0.000
95	A	97	GLN	0	-0.005	0.000	10.467	-0.030	-0.030	0.000	0.000	0.000
96	A	98	ASN	0	-0.039	-0.007	12.972	0.034	0.034	0.000	0.000	0.000
97	A	99	TYR	0	0.027	-0.040	7.884	0.140	0.140	0.000	0.000	0.000
98	A	100	ILE	0	0.057	0.038	8.683	0.118	0.118	0.000	0.000	0.000
99	A	101	SER	0	0.002	0.000	8.714	0.209	0.209	0.000	0.000	0.000
100	A	102	ARG	1	0.891	0.945	6.341	-0.293	-0.293	0.000	0.000	0.000
101	A	103	ASN	0	-0.004	0.005	9.914	-0.098	-0.098	0.000	0.000	0.000
102	A	104	VAL	0	0.000	0.002	13.324	-0.006	-0.006	0.000	0.000	0.000
103	A	105	ILE	0	-0.003	0.006	15.750	0.003	0.003	0.000	0.000	0.000
104	A	106	ILE	0	0.021	0.020	18.939	-0.013	-0.013	0.000	0.000	0.000
105	A	107	ARG	1	0.847	0.922	21.633	-0.054	-0.054	0.000	0.000	0.000
106	A	108	ASN	0	0.001	-0.012	24.824	-0.008	-0.008	0.000	0.000	0.000
107	A	109	TYR	0	0.004	0.013	28.007	0.003	0.003	0.000	0.000	0.000
108	A	110	MET	0	0.018	0.039	29.513	0.002	0.002	0.000	0.000	0.000
109	A	111	ASN	0	0.058	0.029	31.864	0.003	0.003	0.000	0.000	0.000
110	A	112	PRO	0	0.060	0.049	28.907	0.003	0.003	0.000	0.000	0.000
111	A	113	ASN	0	-0.010	-0.001	28.749	0.010	0.010	0.000	0.000	0.000
112	A	114	LEU	0	-0.034	-0.001	29.676	0.005	0.005	0.000	0.000	0.000
113	A	115	VAL	0	-0.004	-0.004	24.133	-0.003	-0.003	0.000	0.000	0.000
114	A	116	LEU	0	-0.002	0.006	22.318	-0.001	-0.001	0.000	0.000	0.000
115	A	117	GLN	0	0.050	0.023	23.721	0.013	0.013	0.000	0.000	0.000
116	A	118	TYR	0	-0.041	-0.009	19.370	-0.008	-0.008	0.000	0.000	0.000
117	A	119	ASN	0	0.026	-0.006	24.652	0.014	0.014	0.000	0.000	0.000
118	A	120	ILE	0	0.033	0.015	26.229	0.001	0.001	0.000	0.000	0.000
119	A	121	ASP	-1	-0.754	-0.825	27.663	0.036	0.036	0.000	0.000	0.000
120	A	122	ASP	-1	-0.785	-0.838	25.298	0.041	0.041	0.000	0.000	0.000
121	A	123	THR	0	-0.035	-0.017	26.813	-0.005	-0.005	0.000	0.000	0.000
122	A	124	LEU	0	0.010	-0.001	23.486	0.007	0.007	0.000	0.000	0.000
123	A	125	MET	0	-0.023	0.018	27.639	-0.004	-0.004	0.000	0.000	0.000
124	A	126	VAL	0	0.010	0.009	27.786	0.003	0.003	0.000	0.000	0.000
125	A	127	SER	0	-0.017	-0.010	28.791	-0.002	-0.002	0.000	0.000	0.000
126	A	128	THR	0	-0.001	0.010	29.013	0.002	0.002	0.000	0.000	0.000
127	A	129	GLN	0	-0.016	-0.006	23.390	-0.007	-0.007	0.000	0.000	0.000
128	A	130	THR	0	-0.015	-0.019	26.244	-0.002	-0.002	0.000	0.000	0.000
129	A	131	SER	0	0.011	-0.003	23.889	0.000	0.000	0.000	0.000	0.000
130	A	132	SER	0	0.001	0.027	22.918	0.014	0.014	0.000	0.000	0.000
131	A	133	SER	0	0.064	0.024	18.806	-0.009	-0.009	0.000	0.000	0.000
132	A	134	ASN	0	0.033	0.016	19.895	0.005	0.005	0.000	0.000	0.000
133	A	135	GLN	0	0.036	0.024	21.907	-0.007	-0.007	0.000	0.000	0.000
134	A	136	PHE	0	-0.076	-0.011	16.423	0.007	0.007	0.000	0.000	0.000
135	A	137	PHE	0	0.028	0.001	16.282	0.003	0.003	0.000	0.000	0.000
136	A	138	LYS	1	0.850	0.928	9.675	-0.368	-0.368	0.000	0.000	0.000
137	A	139	PHE	0	0.027	0.007	11.652	-0.026	-0.026	0.000	0.000	0.000
138	A	140	SER	0	0.008	-0.007	10.260	-0.010	-0.010	0.000	0.000	0.000
139	A	141	ASN	0	0.002	0.021	10.669	0.025	0.025	0.000	0.000	0.000
140	A	142	CYS	0	-0.002	0.011	12.397	-0.035	-0.035	0.000	0.000	0.000
141	A	143	ILE	0	0.052	0.028	15.077	-0.004	-0.004	0.000	0.000	0.000
142	A	144	TYR	0	0.004	0.008	6.890	-0.089	-0.089	0.000	0.000	0.000
143	A	145	GLU	-1	-0.821	-0.875	11.357	-0.165	-0.165	0.000	0.000	0.000
144	A	146	ALA	0	-0.004	0.014	12.244	0.032	0.032	0.000	0.000	0.000
145	A	147	LEU	0	0.036	0.002	15.142	0.024	0.024	0.000	0.000	0.000
146	A	148	ASN	0	0.001	0.010	9.746	0.092	0.092	0.000	0.000	0.000
147	A	149	ASN	0	-0.024	-0.024	10.468	0.062	0.062	0.000	0.000	0.000
148	A	150	ARG	1	0.869	0.945	13.970	0.303	0.303	0.000	0.000	0.000
149	A	151	ASN	0	0.002	-0.011	17.738	-0.011	-0.011	0.000	0.000	0.000
150	A	152	CYS	0	0.008	0.010	20.100	0.011	0.011	0.000	0.000	0.000
151	A	153	LYS	1	0.899	0.956	23.106	0.098	0.098	0.000	0.000	0.000
152	A	154	LEU	0	0.000	-0.011	23.573	-0.005	-0.005	0.000	0.000	0.000
153	A	155	GLN	0	-0.001	0.029	27.280	0.006	0.006	0.000	0.000	0.000
154	A	156	THR	0	0.019	0.006	30.111	-0.002	-0.002	0.000	0.000	0.000
155	A	157	GLN	0	0.123	0.070	31.932	0.001	0.001	0.000	0.000	0.000
156	A	158	LEU	0	-0.023	0.003	33.444	0.006	0.006	0.000	0.000	0.000
157	A	159	ASN	0	0.001	-0.002	35.967	0.004	0.004	0.000	0.000	0.000
158	A	160	SER	0	0.045	0.023	35.230	-0.004	-0.004	0.000	0.000	0.000
159	A	161	ASP	-1	-0.777	-0.849	35.165	-0.067	-0.067	0.000	0.000	0.000
160	A	162	ARG	1	0.826	0.912	35.433	0.064	0.064	0.000	0.000	0.000
161	A	163	PHE	0	0.013	0.002	30.129	-0.003	-0.003	0.000	0.000	0.000
162	A	164	LEU	0	0.043	0.043	26.705	0.006	0.006	0.000	0.000	0.000
163	A	165	SER	0	-0.002	-0.014	30.047	-0.004	-0.004	0.000	0.000	0.000
164	A	166	LYS	1	0.888	0.959	30.759	0.092	0.092	0.000	0.000	0.000
165	A	167	ASN	0	0.057	0.049	32.521	0.005	0.005	0.000	0.000	0.000
166	A	168	LEU	0	0.003	-0.005	35.891	-0.003	-0.003	0.000	0.000	0.000
167	A	169	ASN	0	-0.037	-0.012	37.878	0.000	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.017	0.017	36.781	0.001	0.001	0.000	0.000	0.000
169	A	171	GLN	0	0.031	0.018	31.765	-0.011	-0.011	0.000	0.000	0.000
170	A	172	ILE	0	0.003	0.022	32.626	-0.007	-0.007	0.000	0.000	0.000
171	A	173	ILE	0	-0.030	-0.001	28.560	0.001	0.001	0.000	0.000	0.000
172	A	174	VAL	0	0.007	0.003	32.873	0.003	0.003	0.000	0.000	0.000
173	A	175	LEU	0	-0.014	0.000	33.584	-0.005	-0.005	0.000	0.000	0.000
174	A	176	TRP	0	-0.019	-0.032	35.197	0.005	0.005	0.000	0.000	0.000
175	A	177	GLN	0	0.026	0.056	35.640	-0.003	-0.003	0.000	0.000	0.000
176	A	178	TRP	0	-0.058	-0.015	29.463	-0.003	-0.003	0.000	0.000	0.000
177	A	179	ILE	0	-0.025	-0.028	35.391	0.005	0.005	0.000	0.000	0.000
178	A	180	ASP	-1	-0.788	-0.875	32.217	-0.077	-0.077	0.000	0.000	0.000
179	A	181	SER	0	0.017	0.020	33.315	-0.002	-0.002	0.000	0.000	0.000
180	A	182	SER	0	0.033	0.004	29.290	-0.004	-0.004	0.000	0.000	0.000
181	A	183	ARG	1	0.864	0.883	28.973	0.068	0.068	0.000	0.000	0.000
182	A	184	GLN	0	-0.010	-0.014	30.123	-0.001	-0.001	0.000	0.000	0.000
183	A	185	LYS	1	0.829	0.938	25.965	0.095	0.095	0.000	0.000	0.000
184	A	186	TRP	0	-0.007	-0.018	23.101	-0.001	-0.001	0.000	0.000	0.000
185	A	187	ILE	0	0.001	0.006	17.530	-0.001	-0.001	0.000	0.000	0.000
186	A	188	ILE	0	0.010	0.017	16.216	-0.005	-0.005	0.000	0.000	0.000
187	A	189	GLU	-1	-0.829	-0.896	13.890	-0.392	-0.392	0.000	0.000	0.000
188	A	190	TYR	0	-0.035	-0.026	8.754	0.111	0.111	0.000	0.000	0.000
189	A	191	ASN	0	0.036	0.025	11.249	-0.108	-0.108	0.000	0.000	0.000
190	A	192	GLU	-1	-0.692	-0.814	6.539	-2.522	-2.522	0.000	0.000	0.000
191	A	193	THR	0	0.036	0.022	9.857	0.051	0.051	0.000	0.000	0.000
192	A	194	LYS	1	0.874	0.962	12.772	0.316	0.316	0.000	0.000	0.000
193	A	195	SER	0	0.006	0.048	11.110	0.086	0.086	0.000	0.000	0.000
194	A	196	ALA	0	0.046	0.056	12.925	0.066	0.066	0.000	0.000	0.000
195	A	197	TYR	0	-0.036	-0.039	13.393	-0.084	-0.084	0.000	0.000	0.000
196	A	198	THR	0	-0.037	-0.004	16.188	0.037	0.037	0.000	0.000	0.000
197	A	199	LEU	0	0.021	0.004	18.168	-0.015	-0.015	0.000	0.000	0.000
198	A	200	LYS	1	0.908	0.981	20.542	0.222	0.222	0.000	0.000	0.000
199	A	201	CYS	0	-0.040	0.010	22.310	0.008	0.008	0.000	0.000	0.000
200	A	202	GLN	0	0.015	0.003	25.160	-0.003	-0.003	0.000	0.000	0.000
201	A	203	GLU	-1	-0.904	-0.942	26.067	-0.086	-0.086	0.000	0.000	0.000
202	A	204	ASN	0	0.049	0.009	28.444	-0.002	-0.002	0.000	0.000	0.000
203	A	205	ASN	0	-0.008	0.025	24.188	-0.010	-0.010	0.000	0.000	0.000
204	A	206	ARG	1	0.852	0.942	24.431	0.106	0.106	0.000	0.000	0.000
205	A	207	TYR	0	-0.012	-0.018	19.406	0.011	0.011	0.000	0.000	0.000
206	A	208	LEU	0	0.011	0.029	23.788	0.017	0.017	0.000	0.000	0.000
207	A	209	THR	0	0.004	-0.005	24.220	-0.021	-0.021	0.000	0.000	0.000
208	A	210	TRP	0	-0.009	-0.009	26.587	0.009	0.009	0.000	0.000	0.000
209	A	211	ILE	0	-0.023	0.002	28.942	-0.002	-0.002	0.000	0.000	0.000
210	A	212	GLN	0	0.059	0.058	30.711	0.002	0.002	0.000	0.000	0.000
211	A	213	ASN	0	0.057	0.037	33.607	0.004	0.004	0.000	0.000	0.000
212	A	214	SER	0	0.039	0.031	37.223	-0.003	-0.003	0.000	0.000	0.000
213	A	215	ASN	0	0.034	0.023	38.621	0.003	0.003	0.000	0.000	0.000
214	A	216	ASN	0	0.014	0.042	34.128	-0.005	-0.005	0.000	0.000	0.000
215	A	217	TYR	0	0.015	0.004	33.758	-0.004	-0.004	0.000	0.000	0.000
216	A	218	VAL	0	0.001	0.006	28.784	-0.005	-0.005	0.000	0.000	0.000
217	A	219	GLU	-1	-0.743	-0.873	29.960	-0.083	-0.083	0.000	0.000	0.000
218	A	220	THR	0	-0.019	-0.009	27.745	-0.008	-0.008	0.000	0.000	0.000
219	A	221	TYR	0	0.003	0.003	26.757	0.012	0.012	0.000	0.000	0.000
220	A	222	GLN	0	0.109	0.066	25.937	-0.011	-0.011	0.000	0.000	0.000
221	A	223	SER	0	0.041	0.035	20.344	-0.008	-0.008	0.000	0.000	0.000
222	A	224	THR	0	-0.010	-0.002	22.320	0.018	0.018	0.000	0.000	0.000
223	A	225	ASP	-1	-0.812	-0.893	19.628	-0.241	-0.241	0.000	0.000	0.000
224	A	226	SER	0	-0.036	-0.038	21.337	-0.001	-0.001	0.000	0.000	0.000
225	A	227	LEU	0	0.054	0.011	20.541	-0.013	-0.013	0.000	0.000	0.000
226	A	228	ILE	0	-0.006	0.013	22.793	-0.011	-0.011	0.000	0.000	0.000
227	A	229	GLN	0	-0.038	-0.013	21.360	-0.008	-0.008	0.000	0.000	0.000
228	A	230	TYR	0	-0.020	-0.014	16.780	-0.034	-0.034	0.000	0.000	0.000
229	A	231	TRP	0	0.004	-0.012	19.074	0.036	0.036	0.000	0.000	0.000
230	A	232	ASN	0	0.098	0.071	18.108	-0.080	-0.080	0.000	0.000	0.000
231	A	233	ILE	0	-0.003	0.008	17.815	0.037	0.037	0.000	0.000	0.000
232	A	234	ASN	0	0.052	0.025	18.458	-0.018	-0.018	0.000	0.000	0.000
233	A	235	TYR	0	0.045	0.017	19.227	0.011	0.011	0.000	0.000	0.000
234	A	236	LEU	0	0.031	0.021	23.032	0.000	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.738	-0.841	25.836	-0.084	-0.084	0.000	0.000	0.000
236	A	238	ASN	0	0.022	0.002	26.480	-0.001	-0.001	0.000	0.000	0.000
237	A	239	ASP	-1	-0.710	-0.796	27.232	-0.074	-0.074	0.000	0.000	0.000
238	A	240	ALA	0	0.010	0.009	23.144	-0.009	-0.009	0.000	0.000	0.000
239	A	241	SER	0	-0.047	-0.016	24.109	-0.008	-0.008	0.000	0.000	0.000
240	A	242	LYS	1	0.854	0.929	26.432	0.078	0.078	0.000	0.000	0.000
241	A	243	TYR	0	-0.006	-0.019	19.984	-0.011	-0.011	0.000	0.000	0.000
242	A	244	ILE	0	-0.012	0.005	24.139	0.013	0.013	0.000	0.000	0.000
243	A	245	LEU	0	-0.027	-0.017	22.441	-0.019	-0.019	0.000	0.000	0.000
244	A	246	TYR	0	0.028	0.011	22.572	0.012	0.012	0.000	0.000	0.000
245	A	247	ASN	0	0.018	-0.005	22.560	-0.020	-0.020	0.000	0.000	0.000
246	A	248	LEU	0	0.012	-0.008	17.919	0.011	0.011	0.000	0.000	0.000
247	A	249	GLN	0	0.015	0.041	22.520	0.000	0.000	0.000	0.000	0.000
248	A	250	ASP	-1	-0.807	-0.918	25.707	-0.092	-0.092	0.000	0.000	0.000
249	A	251	THR	0	0.010	0.024	22.522	0.001	0.001	0.000	0.000	0.000
250	A	252	ASN	0	0.004	0.024	25.654	-0.003	-0.003	0.000	0.000	0.000
251	A	253	ARG	1	0.828	0.927	28.268	0.097	0.097	0.000	0.000	0.000
252	A	254	VAL	0	-0.005	-0.005	27.045	-0.014	-0.014	0.000	0.000	0.000
253	A	255	LEU	0	-0.024	0.004	26.199	0.008	0.008	0.000	0.000	0.000
254	A	256	ASP	-1	-0.775	-0.897	28.781	-0.084	-0.084	0.000	0.000	0.000
255	A	257	VAL	0	-0.005	0.009	32.386	-0.001	-0.001	0.000	0.000	0.000
256	A	258	TYR	0	0.048	0.041	35.307	0.005	0.005	0.000	0.000	0.000
257	A	259	ASN	0	0.062	0.018	38.322	0.001	0.001	0.000	0.000	0.000
258	A	260	SER	0	-0.008	-0.009	38.582	0.003	0.003	0.000	0.000	0.000
259	A	261	GLN	0	-0.055	-0.004	39.635	0.004	0.004	0.000	0.000	0.000
260	A	262	ILE	0	0.071	0.020	39.167	-0.004	-0.004	0.000	0.000	0.000
261	A	263	ALA	0	-0.014	0.013	40.523	0.000	0.000	0.000	0.000	0.000
262	A	264	ASN	0	0.033	0.012	39.870	-0.006	-0.006	0.000	0.000	0.000
263	A	265	GLY	0	0.031	0.010	39.139	0.003	0.003	0.000	0.000	0.000
264	A	266	THR	0	-0.020	-0.007	38.212	0.001	0.001	0.000	0.000	0.000
265	A	267	HIS	0	0.036	0.021	36.961	-0.003	-0.003	0.000	0.000	0.000
266	A	268	VAL	0	-0.020	0.001	30.669	0.001	0.001	0.000	0.000	0.000
267	A	269	ILE	0	0.005	-0.005	33.247	0.000	0.000	0.000	0.000	0.000
268	A	270	VAL	0	0.004	0.013	28.639	-0.007	-0.007	0.000	0.000	0.000
269	A	271	ASP	-1	-0.723	-0.816	31.419	-0.071	-0.071	0.000	0.000	0.000
270	A	272	SER	0	-0.042	-0.023	31.913	-0.006	-0.006	0.000	0.000	0.000
271	A	273	TYR	0	0.019	0.008	29.081	-0.001	-0.001	0.000	0.000	0.000
272	A	274	HIS	0	0.000	0.019	32.037	0.006	0.006	0.000	0.000	0.000
273	A	275	GLY	0	0.049	0.032	31.620	0.003	0.003	0.000	0.000	0.000
274	A	276	ASN	0	0.034	0.037	32.611	0.002	0.002	0.000	0.000	0.000
275	A	277	THR	0	0.066	0.014	33.660	-0.004	-0.004	0.000	0.000	0.000
276	A	278	ASN	0	-0.047	-0.016	33.870	-0.002	-0.002	0.000	0.000	0.000
277	A	279	GLN	0	0.048	0.022	30.701	-0.006	-0.006	0.000	0.000	0.000
278	A	280	GLN	0	0.001	0.012	29.211	-0.008	-0.008	0.000	0.000	0.000
279	A	281	TRP	0	-0.037	-0.024	26.485	0.006	0.006	0.000	0.000	0.000
280	A	282	ILE	0	-0.021	-0.008	26.920	-0.005	-0.005	0.000	0.000	0.000
281	A	283	ILE	0	-0.007	0.005	21.359	0.001	0.001	0.000	0.000	0.000
282	A	284	ASN	0	-0.035	-0.018	24.073	0.001	0.001	0.000	0.000	0.000
283	A	285	LEU	0	0.000	0.003	19.045	-0.008	-0.008	0.000	0.000	0.000
284	A	286	ILE	-1	-0.874	-0.913	23.035	-0.096	-0.096	0.000	0.000	0.000
285	A	287	HOH	0	0.040	0.023	35.640	-0.001	-0.001	0.000	0.000	0.000
286	A	288	HOH	0	-0.014	-0.021	19.396	0.001	0.001	0.000	0.000	0.000
287	A	289	HOH	0	-0.006	-0.009	16.711	-0.004	-0.004	0.000	0.000	0.000
288	A	291	HOH	0	0.003	0.000	40.513	0.000	0.000	0.000	0.000	0.000
289	A	292	HOH	0	0.000	0.009	31.659	0.002	0.002	0.000	0.000	0.000
290	A	293	HOH	0	0.019	0.023	21.714	0.005	0.005	0.000	0.000	0.000
291	A	294	HOH	0	0.025	0.041	30.006	-0.001	-0.001	0.000	0.000	0.000
292	A	296	HOH	0	0.011	-0.007	22.095	-0.003	-0.003	0.000	0.000	0.000
293	A	297	HOH	0	-0.008	-0.014	36.899	-0.001	-0.001	0.000	0.000	0.000
294	A	300	HOH	0	-0.035	-0.026	24.873	0.002	0.002	0.000	0.000	0.000
295	A	302	HOH	0	0.003	-0.009	17.396	0.004	0.004	0.000	0.000	0.000
296	A	303	HOH	0	-0.013	-0.018	27.729	-0.005	-0.005	0.000	0.000	0.000
297	A	304	HOH	0	0.037	0.023	32.954	0.000	0.000	0.000	0.000	0.000
298	A	305	HOH	0	-0.013	-0.012	38.680	0.001	0.001	0.000	0.000	0.000
299	A	306	HOH	0	-0.008	-0.012	16.270	-0.005	-0.005	0.000	0.000	0.000
300	A	307	HOH	0	-0.016	-0.020	27.109	-0.002	-0.002	0.000	0.000	0.000
301	A	310	HOH	0	-0.034	-0.038	30.680	-0.001	-0.001	0.000	0.000	0.000
302	A	313	HOH	0	0.009	-0.004	23.776	0.001	0.001	0.000	0.000	0.000
303	A	314	HOH	0	-0.026	-0.025	34.824	0.002	0.002	0.000	0.000	0.000
304	A	315	HOH	0	-0.002	0.004	17.918	-0.008	-0.008	0.000	0.000	0.000
305	A	316	HOH	0	-0.061	-0.055	23.422	0.002	0.002	0.000	0.000	0.000
306	A	317	HOH	0	-0.011	-0.008	10.637	-0.052	-0.052	0.000	0.000	0.000
307	A	318	HOH	0	-0.036	-0.027	17.250	0.000	0.000	0.000	0.000	0.000
308	A	319	HOH	0	0.016	0.008	9.437	-0.038	-0.038	0.000	0.000	0.000
309	A	320	HOH	0	-0.013	-0.018	21.272	-0.005	-0.005	0.000	0.000	0.000
310	A	321	HOH	0	-0.007	-0.001	26.674	0.002	0.002	0.000	0.000	0.000
311	A	323	HOH	0	0.013	0.003	33.721	0.001	0.001	0.000	0.000	0.000
312	A	324	HOH	0	-0.039	-0.037	9.325	0.002	0.002	0.000	0.000	0.000
313	A	326	HOH	0	-0.058	-0.037	32.245	0.000	0.000	0.000	0.000	0.000
314	A	327	HOH	0	0.036	0.020	30.810	-0.003	-0.003	0.000	0.000	0.000
315	A	328	HOH	0	-0.028	-0.027	34.550	-0.001	-0.001	0.000	0.000	0.000
316	A	329	HOH	0	-0.034	-0.045	17.831	0.014	0.014	0.000	0.000	0.000
317	A	331	HOH	0	0.041	0.035	24.069	0.001	0.001	0.000	0.000	0.000
318	A	332	HOH	0	-0.019	-0.022	21.270	-0.003	-0.003	0.000	0.000	0.000
319	A	334	HOH	0	-0.008	-0.013	40.612	0.000	0.000	0.000	0.000	0.000
320	A	335	HOH	0	-0.019	-0.012	34.446	0.001	0.001	0.000	0.000	0.000
321	A	336	HOH	0	-0.025	-0.030	32.538	-0.001	-0.001	0.000	0.000	0.000
322	A	337	HOH	0	-0.019	-0.027	6.238	0.066	0.066	0.000	0.000	0.000
323	A	338	HOH	0	0.004	0.004	23.195	-0.002	-0.002	0.000	0.000	0.000
324	A	339	HOH	0	0.037	0.028	38.590	-0.001	-0.001	0.000	0.000	0.000
325	A	342	HOH	0	-0.030	-0.028	11.941	0.018	0.018	0.000	0.000	0.000
326	A	343	HOH	0	-0.024	-0.015	30.157	-0.002	-0.002	0.000	0.000	0.000
327	A	344	HOH	0	-0.004	0.017	32.417	0.001	0.001	0.000	0.000	0.000
328	A	346	HOH	0	-0.023	-0.026	27.208	-0.002	-0.002	0.000	0.000	0.000
329	A	347	HOH	0	0.008	0.007	18.563	0.002	0.002	0.000	0.000	0.000
330	A	348	HOH	0	-0.040	-0.027	35.155	0.000	0.000	0.000	0.000	0.000
331	A	349	HOH	0	-0.031	-0.026	31.422	0.002	0.002	0.000	0.000	0.000
332	A	351	HOH	0	0.007	0.000	11.682	-0.029	-0.029	0.000	0.000	0.000
333	A	352	HOH	0	-0.015	-0.013	22.714	0.003	0.003	0.000	0.000	0.000
334	A	354	HOH	0	0.007	0.001	27.140	0.001	0.001	0.000	0.000	0.000
335	A	355	HOH	0	-0.021	-0.023	28.651	-0.001	-0.001	0.000	0.000	0.000
336	A	356	HOH	0	-0.003	0.005	13.090	-0.001	-0.001	0.000	0.000	0.000
337	A	358	HOH	0	-0.012	-0.006	35.377	0.002	0.002	0.000	0.000	0.000
338	A	359	HOH	0	0.017	0.024	33.022	-0.002	-0.002	0.000	0.000	0.000
339	A	360	HOH	0	-0.013	-0.014	11.396	0.030	0.030	0.000	0.000	0.000
340	A	361	HOH	0	-0.050	-0.035	35.665	0.000	0.000	0.000	0.000	0.000
341	A	362	HOH	0	-0.016	-0.009	25.910	-0.004	-0.004	0.000	0.000	0.000
342	A	363	HOH	0	-0.028	-0.024	31.211	0.002	0.002	0.000	0.000	0.000
343	A	364	HOH	0	-0.040	-0.029	10.497	-0.020	-0.020	0.000	0.000	0.000
344	A	365	HOH	0	-0.046	-0.061	15.404	-0.008	-0.008	0.000	0.000	0.000
345	A	366	HOH	0	-0.002	-0.006	23.348	0.001	0.001	0.000	0.000	0.000
346	A	370	HOH	0	-0.027	-0.026	17.041	0.012	0.012	0.000	0.000	0.000
347	A	371	HOH	0	0.004	0.006	38.023	-0.001	-0.001	0.000	0.000	0.000
348	A	372	HOH	0	0.011	0.007	26.899	0.000	0.000	0.000	0.000	0.000
349	A	373	HOH	0	0.006	-0.002	9.581	0.033	0.033	0.000	0.000	0.000
350	A	374	HOH	0	-0.002	-0.018	35.038	0.000	0.000	0.000	0.000	0.000
351	A	376	HOH	0	-0.006	-0.007	13.823	-0.036	-0.036	0.000	0.000	0.000
352	A	377	HOH	0	-0.033	-0.035	24.518	-0.003	-0.003	0.000	0.000	0.000
353	A	378	HOH	0	-0.008	-0.022	31.808	0.000	0.000	0.000	0.000	0.000
354	A	379	HOH	0	-0.009	-0.007	6.155	0.133	0.133	0.000	0.000	0.000
355	A	380	HOH	0	-0.024	-0.022	24.632	-0.002	-0.002	0.000	0.000	0.000
356	A	381	HOH	0	0.011	0.006	32.746	0.002	0.002	0.000	0.000	0.000
357	A	383	HOH	0	-0.025	-0.025	25.658	0.005	0.005	0.000	0.000	0.000
358	A	384	HOH	0	-0.023	-0.012	24.786	-0.002	-0.002	0.000	0.000	0.000
359	A	385	HOH	0	-0.012	-0.009	30.315	-0.003	-0.003	0.000	0.000	0.000
360	A	387	HOH	0	0.027	0.033	32.230	-0.003	-0.003	0.000	0.000	0.000
361	A	388	HOH	0	0.020	0.022	12.424	0.002	0.002	0.000	0.000	0.000
362	A	389	HOH	0	-0.019	-0.013	16.164	-0.024	-0.024	0.000	0.000	0.000
363	A	390	HOH	0	-0.026	-0.017	43.679	0.000	0.000	0.000	0.000	0.000
364	A	391	HOH	0	-0.033	-0.034	24.350	0.001	0.001	0.000	0.000	0.000
365	A	392	HOH	0	-0.046	-0.034	31.831	0.001	0.001	0.000	0.000	0.000
366	A	393	HOH	0	-0.042	-0.046	30.563	0.000	0.000	0.000	0.000	0.000
367	A	394	HOH	0	-0.028	-0.019	38.133	0.001	0.001	0.000	0.000	0.000
368	A	395	HOH	0	-0.001	0.006	20.987	-0.002	-0.002	0.000	0.000	0.000
369	A	396	HOH	0	0.007	0.002	24.032	-0.006	-0.006	0.000	0.000	0.000
370	A	397	HOH	0	0.012	0.011	46.714	-0.001	-0.001	0.000	0.000	0.000
371	A	399	HOH	0	0.002	-0.009	36.640	-0.001	-0.001	0.000	0.000	0.000
372	A	400	HOH	0	-0.019	-0.043	25.028	-0.001	-0.001	0.000	0.000	0.000
373	A	402	HOH	0	-0.042	-0.019	35.123	0.000	0.000	0.000	0.000	0.000
374	A	405	HOH	0	0.005	0.007	10.478	-0.041	-0.041	0.000	0.000	0.000
375	A	409	HOH	0	0.003	-0.006	28.070	-0.001	-0.001	0.000	0.000	0.000
376	A	411	HOH	0	0.033	0.021	30.232	0.003	0.003	0.000	0.000	0.000
377	A	412	HOH	0	-0.014	-0.012	24.140	-0.002	-0.002	0.000	0.000	0.000
378	A	414	HOH	0	0.013	-0.002	25.587	-0.003	-0.003	0.000	0.000	0.000
379	A	415	HOH	0	-0.016	-0.013	16.215	-0.008	-0.008	0.000	0.000	0.000
380	A	416	HOH	0	0.032	0.033	35.000	0.000	0.000	0.000	0.000	0.000
381	A	417	HOH	0	0.024	0.030	3.837	0.045	0.089	0.000	-0.015	-0.029
382	A	418	HOH	0	-0.025	-0.022	24.592	-0.001	-0.001	0.000	0.000	0.000
383	A	421	HOH	0	-0.019	-0.020	31.734	0.000	0.000	0.000	0.000	0.000
384	A	424	HOH	0	-0.056	-0.044	22.187	-0.004	-0.004	0.000	0.000	0.000
385	A	425	HOH	0	-0.048	-0.032	13.654	0.015	0.015	0.000	0.000	0.000
386	A	426	HOH	0	-0.043	-0.033	31.606	0.000	0.000	0.000	0.000	0.000
387	A	429	HOH	0	-0.041	-0.028	33.972	-0.001	-0.001	0.000	0.000	0.000
388	A	432	HOH	0	0.005	-0.005	13.593	0.020	0.020	0.000	0.000	0.000
389	A	433	HOH	0	-0.038	-0.038	13.204	0.009	0.009	0.000	0.000	0.000
390	A	435	HOH	0	-0.031	-0.032	25.531	-0.002	-0.002	0.000	0.000	0.000
391	A	437	HOH	0	0.009	-0.001	30.776	-0.003	-0.003	0.000	0.000	0.000
392	A	438	HOH	0	0.022	0.014	23.371	0.000	0.000	0.000	0.000	0.000
393	A	439	HOH	0	0.017	0.015	19.749	-0.011	-0.011	0.000	0.000	0.000
394	A	440	HOH	0	-0.062	-0.056	30.297	-0.001	-0.001	0.000	0.000	0.000
395	A	442	HOH	0	0.056	0.036	39.626	-0.002	-0.002	0.000	0.000	0.000
396	A	443	HOH	0	0.001	-0.012	34.979	-0.001	-0.001	0.000	0.000	0.000
397	A	448	HOH	0	-0.019	-0.017	18.947	0.005	0.005	0.000	0.000	0.000
398	A	450	HOH	0	-0.039	-0.027	40.217	0.000	0.000	0.000	0.000	0.000
399	A	451	HOH	0	-0.004	-0.009	31.517	-0.001	-0.001	0.000	0.000	0.000
400	A	453	HOH	0	0.004	0.005	30.055	-0.002	-0.002	0.000	0.000	0.000
401	A	454	HOH	0	-0.016	-0.004	34.023	-0.001	-0.001	0.000	0.000	0.000
402	A	456	HOH	0	-0.039	-0.031	16.359	0.010	0.010	0.000	0.000	0.000
403	A	459	HOH	0	0.017	0.015	26.681	0.002	0.002	0.000	0.000	0.000
404	A	460	HOH	0	-0.039	-0.029	21.948	-0.008	-0.008	0.000	0.000	0.000
405	A	462	HOH	0	-0.032	-0.019	17.340	-0.012	-0.012	0.000	0.000	0.000
406	A	464	HOH	0	-0.037	-0.026	38.681	0.001	0.001	0.000	0.000	0.000
407	A	465	HOH	0	-0.012	-0.018	42.147	0.001	0.001	0.000	0.000	0.000
408	A	467	HOH	0	0.008	0.017	36.108	-0.001	-0.001	0.000	0.000	0.000
409	A	468	HOH	0	0.022	0.017	29.927	0.003	0.003	0.000	0.000	0.000
410	A	469	HOH	0	-0.030	-0.018	35.513	0.000	0.000	0.000	0.000	0.000
411	A	470	HOH	0	0.012	0.012	8.353	0.042	0.042	0.000	0.000	0.000
412	A	471	HOH	0	-0.007	-0.018	29.602	0.002	0.002	0.000	0.000	0.000
413	A	472	HOH	0	-0.007	0.002	16.667	0.005	0.005	0.000	0.000	0.000
414	A	474	HOH	0	-0.002	-0.010	27.085	0.001	0.001	0.000	0.000	0.000
415	A	475	HOH	0	-0.015	-0.006	33.925	-0.001	-0.001	0.000	0.000	0.000
416	A	476	HOH	0	-0.050	-0.040	38.590	0.002	0.002	0.000	0.000	0.000
417	A	477	HOH	0	-0.062	-0.042	33.808	0.000	0.000	0.000	0.000	0.000
418	A	478	HOH	0	-0.037	-0.027	30.285	0.000	0.000	0.000	0.000	0.000
419	A	480	HOH	0	-0.004	-0.013	31.195	-0.001	-0.001	0.000	0.000	0.000
420	A	482	HOH	0	-0.017	-0.013	31.264	0.001	0.001	0.000	0.000	0.000
421	A	485	HOH	0	0.023	0.017	21.131	-0.005	-0.005	0.000	0.000	0.000
422	A	486	HOH	0	-0.039	-0.020	29.740	-0.001	-0.001	0.000	0.000	0.000
423	A	488	HOH	0	-0.020	-0.007	6.871	-0.090	-0.090	0.000	0.000	0.000
424	A	489	HOH	0	-0.035	-0.029	4.422	0.464	0.508	0.000	-0.012	-0.032
425	A	490	HOH	0	0.024	0.015	5.993	-0.096	-0.096	0.000	0.000	0.000
426	A	491	HOH	0	-0.030	-0.015	15.235	0.001	0.001	0.000	0.000	0.000
427	A	492	HOH	0	-0.050	-0.035	36.339	0.001	0.001	0.000	0.000	0.000
428	A	493	HOH	0	-0.011	-0.009	36.985	-0.001	-0.001	0.000	0.000	0.000
429	A	497	HOH	0	0.025	0.013	34.107	-0.002	-0.002	0.000	0.000	0.000
430	A	500	HOH	0	-0.009	-0.026	24.298	0.004	0.004	0.000	0.000	0.000
431	A	502	HOH	0	-0.001	0.001	23.983	0.004	0.004	0.000	0.000	0.000
432	A	504	HOH	0	0.037	0.021	37.603	0.000	0.000	0.000	0.000	0.000
433	A	506	HOH	0	-0.041	-0.030	40.029	-0.001	-0.001	0.000	0.000	0.000
434	A	508	HOH	0	0.000	-0.007	30.937	0.001	0.001	0.000	0.000	0.000
435	A	509	HOH	0	-0.045	-0.026	11.855	-0.015	-0.015	0.000	0.000	0.000
436	A	511	HOH	0	0.042	0.036	14.824	-0.001	-0.001	0.000	0.000	0.000
437	A	512	HOH	0	-0.056	-0.035	28.442	0.001	0.001	0.000	0.000	0.000
438	A	513	HOH	0	0.006	0.001	27.614	-0.005	-0.005	0.000	0.000	0.000
439	A	514	HOH	0	-0.017	-0.026	9.717	-0.102	-0.102	0.000	0.000	0.000
440	A	515	HOH	0	-0.006	-0.011	19.499	-0.014	-0.014	0.000	0.000	0.000
441	A	516	HOH	0	-0.038	-0.021	8.423	0.046	0.046	0.000	0.000	0.000
442	A	517	HOH	0	-0.068	-0.064	26.295	-0.001	-0.001	0.000	0.000	0.000
443	A	518	HOH	0	-0.045	-0.041	33.136	0.002	0.002	0.000	0.000	0.000
444	A	526	HOH	0	-0.052	-0.043	18.482	0.005	0.005	0.000	0.000	0.000
445	A	527	HOH	0	-0.015	-0.023	28.942	-0.002	-0.002	0.000	0.000	0.000
446	A	530	HOH	0	-0.024	-0.025	27.405	-0.003	-0.003	0.000	0.000	0.000
447	A	533	HOH	0	0.016	0.022	36.363	0.002	0.002	0.000	0.000	0.000
448	A	534	HOH	0	-0.008	-0.002	35.643	-0.001	-0.001	0.000	0.000	0.000
449	A	535	HOH	0	0.015	0.012	17.066	-0.007	-0.007	0.000	0.000	0.000
450	A	537	HOH	0	0.011	0.009	35.759	0.000	0.000	0.000	0.000	0.000
451	A	539	HOH	0	-0.016	-0.015	29.488	0.002	0.002	0.000	0.000	0.000
452	A	540	HOH	0	-0.030	-0.021	28.542	0.003	0.003	0.000	0.000	0.000
453	A	543	HOH	0	-0.028	-0.021	27.782	0.001	0.001	0.000	0.000	0.000
454	A	544	HOH	0	-0.061	-0.060	12.517	0.025	0.025	0.000	0.000	0.000
455	A	545	HOH	0	0.029	0.017	41.811	-0.001	-0.001	0.000	0.000	0.000
456	A	548	HOH	0	-0.035	-0.022	35.173	0.001	0.001	0.000	0.000	0.000
457	A	550	HOH	0	0.026	0.015	34.349	-0.002	-0.002	0.000	0.000	0.000
458	A	551	HOH	0	-0.021	-0.018	29.240	0.003	0.003	0.000	0.000	0.000
459	A	557	HOH	0	-0.021	-0.025	35.936	-0.001	-0.001	0.000	0.000	0.000
460	A	559	HOH	0	-0.002	0.007	36.251	0.001	0.001	0.000	0.000	0.000
461	A	563	HOH	0	-0.014	-0.031	28.528	0.000	0.000	0.000	0.000	0.000
462	A	564	HOH	0	-0.018	-0.032	22.743	0.001	0.001	0.000	0.000	0.000
463	A	565	HOH	0	-0.040	-0.039	35.772	0.000	0.000	0.000	0.000	0.000
464	A	569	HOH	0	-0.011	-0.006	31.600	0.000	0.000	0.000	0.000	0.000
465	A	571	HOH	0	-0.034	-0.029	40.872	0.001	0.001	0.000	0.000	0.000
466	A	572	HOH	0	-0.008	-0.016	11.471	0.012	0.012	0.000	0.000	0.000
467	A	574	HOH	0	-0.001	0.006	6.387	0.183	0.183	0.000	0.000	0.000
468	A	575	HOH	0	-0.032	-0.028	26.787	0.002	0.002	0.000	0.000	0.000
469	A	576	HOH	0	0.009	-0.002	30.533	-0.002	-0.002	0.000	0.000	0.000
470	A	577	HOH	0	-0.040	-0.025	29.994	0.003	0.003	0.000	0.000	0.000
471	A	579	HOH	0	-0.039	-0.051	34.230	0.000	0.000	0.000	0.000	0.000
472	A	580	HOH	0	0.007	-0.005	38.493	0.000	0.000	0.000	0.000	0.000
473	A	582	HOH	0	-0.040	-0.033	16.610	0.010	0.010	0.000	0.000	0.000
474	A	586	HOH	0	0.033	0.016	41.100	-0.001	-0.001	0.000	0.000	0.000
475	A	588	HOH	0	-0.035	-0.034	40.094	0.001	0.001	0.000	0.000	0.000
476	A	590	HOH	0	0.022	0.017	14.994	-0.010	-0.010	0.000	0.000	0.000
477	A	591	HOH	0	0.032	0.034	24.811	-0.003	-0.003	0.000	0.000	0.000
478	A	592	HOH	0	-0.002	0.005	24.847	0.001	0.001	0.000	0.000	0.000
479	A	595	HOH	0	-0.012	-0.016	20.959	0.008	0.008	0.000	0.000	0.000
480	A	597	HOH	0	-0.011	-0.014	34.844	0.000	0.000	0.000	0.000	0.000
481	A	598	HOH	0	-0.062	-0.052	6.100	0.217	0.217	0.000	0.000	0.000
482	A	600	HOH	0	-0.014	-0.017	27.475	-0.002	-0.002	0.000	0.000	0.000
483	A	601	HOH	0	-0.037	-0.027	33.258	-0.001	-0.001	0.000	0.000	0.000
484	A	602	HOH	0	-0.043	-0.022	43.097	0.000	0.000	0.000	0.000	0.000
485	A	603	HOH	0	-0.017	-0.009	13.519	-0.002	-0.002	0.000	0.000	0.000
486	A	605	HOH	0	-0.021	-0.034	35.852	0.001	0.001	0.000	0.000	0.000
487	A	607	HOH	0	-0.019	-0.023	32.268	0.000	0.000	0.000	0.000	0.000
488	A	608	HOH	0	0.000	0.000	35.216	0.001	0.001	0.000	0.000	0.000
489	A	611	HOH	0	-0.046	-0.032	35.484	0.001	0.001	0.000	0.000	0.000
490	A	612	HOH	0	0.030	0.032	10.445	-0.079	-0.079	0.000	0.000	0.000
491	A	620	HOH	0	-0.031	-0.022	32.051	0.001	0.001	0.000	0.000	0.000
492	A	628	HOH	0	0.026	0.015	36.588	-0.001	-0.001	0.000	0.000	0.000
493	A	632	HOH	0	-0.045	-0.025	27.830	0.000	0.000	0.000	0.000	0.000
494	A	636	HOH	0	0.008	-0.007	36.956	0.001	0.001	0.000	0.000	0.000
495	A	637	HOH	0	-0.046	-0.033	38.364	0.001	0.001	0.000	0.000	0.000
496	A	640	HOH	0	-0.028	-0.029	24.616	0.001	0.001	0.000	0.000	0.000
497	A	654	HOH	0	-0.030	-0.020	40.581	-0.001	-0.001	0.000	0.000	0.000
498	A	661	HOH	0	-0.022	-0.026	33.964	-0.001	-0.001	0.000	0.000	0.000
499	A	664	HOH	0	-0.025	-0.030	33.236	-0.001	-0.001	0.000	0.000	0.000
500	A	665	HOH	0	0.041	0.040	37.649	0.000	0.000	0.000	0.000	0.000
501	A	668	HOH	0	0.031	0.029	28.405	0.002	0.002	0.000	0.000	0.000
502	A	671	HOH	0	-0.028	-0.019	37.752	0.000	0.000	0.000	0.000	0.000
503	A	672	HOH	0	-0.044	-0.036	34.697	-0.001	-0.001	0.000	0.000	0.000
504	A	679	HOH	0	-0.014	-0.020	45.072	0.001	0.001	0.000	0.000	0.000
505	A	687	HOH	0	-0.025	-0.015	33.860	0.001	0.001	0.000	0.000	0.000
506	A	690	HOH	0	-0.020	-0.020	37.160	0.001	0.001	0.000	0.000	0.000
507	A	692	HOH	0	0.022	0.018	34.538	0.000	0.000	0.000	0.000	0.000
508	A	702	HOH	0	-0.024	-0.014	26.328	-0.003	-0.003	0.000	0.000	0.000
509	A	705	HOH	0	-0.008	-0.009	21.244	-0.005	-0.005	0.000	0.000	0.000
510	A	706	HOH	0	-0.022	-0.020	28.923	0.002	0.002	0.000	0.000	0.000
511	A	709	HOH	0	-0.023	-0.018	17.894	-0.006	-0.006	0.000	0.000	0.000
512	A	715	HOH	0	-0.040	-0.026	41.626	0.001	0.001	0.000	0.000	0.000
513	A	719	HOH	0	-0.025	-0.016	7.618	-0.106	-0.106	0.000	0.000	0.000
514	A	721	HOH	0	-0.031	-0.027	42.530	0.001	0.001	0.000	0.000	0.000
515	A	728	HOH	0	0.008	0.000	28.336	0.000	0.000	0.000	0.000	0.000
516	A	731	HOH	0	0.015	0.008	9.836	0.040	0.040	0.000	0.000	0.000
517	A	733	HOH	0	-0.029	-0.026	26.263	0.001	0.001	0.000	0.000	0.000
518	A	735	HOH	0	0.002	0.000	21.975	-0.007	-0.007	0.000	0.000	0.000
519	A	744	HOH	0	-0.034	-0.033	28.146	0.002	0.002	0.000	0.000	0.000
520	A	746	HOH	0	0.039	0.035	37.765	-0.002	-0.002	0.000	0.000	0.000
521	A	757	HOH	0	0.023	0.030	30.016	0.000	0.000	0.000	0.000	0.000
522	A	764	HOH	0	-0.045	-0.040	30.655	0.001	0.001	0.000	0.000	0.000
523	A	766	HOH	0	-0.044	-0.031	14.378	0.021	0.021	0.000	0.000	0.000
524	A	768	HOH	0	0.027	0.028	34.326	-0.001	-0.001	0.000	0.000	0.000
525	A	771	HOH	0	-0.040	-0.038	5.794	0.170	0.170	0.000	0.000	0.000
526	A	772	HOH	0	-0.015	-0.026	37.085	0.000	0.000	0.000	0.000	0.000
527	A	778	HOH	0	-0.092	-0.075	30.521	-0.001	-0.001	0.000	0.000	0.000
528	A	779	HOH	0	-0.016	-0.008	34.512	0.001	0.001	0.000	0.000	0.000
529	A	785	HOH	0	0.021	0.017	23.855	-0.004	-0.004	0.000	0.000	0.000
530	A	790	HOH	0	-0.004	-0.014	12.593	0.030	0.030	0.000	0.000	0.000
531	A	791	HOH	0	0.009	-0.012	38.074	-0.002	-0.002	0.000	0.000	0.000
532	A	797	HOH	0	-0.002	0.007	22.005	-0.005	-0.005	0.000	0.000	0.000
533	A	798	HOH	0	0.030	0.039	26.623	-0.002	-0.002	0.000	0.000	0.000
534	A	801	HOH	0	-0.080	-0.055	35.525	0.001	0.001	0.000	0.000	0.000
535	A	802	HOH	0	0.010	-0.002	22.692	0.002	0.002	0.000	0.000	0.000
536	A	813	HOH	0	-0.021	-0.035	14.140	0.013	0.013	0.000	0.000	0.000
537	A	814	HOH	0	-0.020	-0.008	17.477	0.017	0.017	0.000	0.000	0.000
538	A	815	HOH	0	-0.036	-0.042	20.875	0.002	0.002	0.000	0.000	0.000
539	A	816	HOH	0	-0.025	-0.019	39.281	0.000	0.000	0.000	0.000	0.000
540	A	818	HOH	0	-0.012	-0.008	33.089	0.001	0.001	0.000	0.000	0.000
541	A	823	HOH	0	-0.036	-0.046	38.947	0.000	0.000	0.000	0.000	0.000
542	A	825	HOH	0	-0.012	-0.021	23.352	-0.007	-0.007	0.000	0.000	0.000
543	A	828	HOH	0	-0.107	-0.089	28.036	0.001	0.001	0.000	0.000	0.000
544	A	829	HOH	0	0.021	0.006	14.614	-0.002	-0.002	0.000	0.000	0.000
545	A	837	HOH	0	0.043	0.057	7.638	0.073	0.073	0.000	0.000	0.000
546	A	838	HOH	0	-0.059	-0.032	35.754	0.000	0.000	0.000	0.000	0.000
547	A	842	HOH	0	-0.051	-0.044	33.508	-0.001	-0.001	0.000	0.000	0.000
548	A	844	HOH	0	0.012	0.027	39.075	-0.001	-0.001	0.000	0.000	0.000
549	A	845	HOH	0	0.020	0.013	39.685	0.000	0.000	0.000	0.000	0.000
550	A	846	HOH	0	-0.026	-0.014	29.533	0.001	0.001	0.000	0.000	0.000
551	A	850	HOH	0	-0.055	-0.036	7.223	0.046	0.046	0.000	0.000	0.000
552	A	858	HOH	0	-0.038	-0.046	32.698	0.001	0.001	0.000	0.000	0.000
553	A	860	HOH	0	-0.043	-0.031	26.180	-0.004	-0.004	0.000	0.000	0.000
554	A	876	HOH	0	0.018	0.007	14.660	0.007	0.007	0.000	0.000	0.000
555	A	887	HOH	0	-0.046	-0.040	14.280	0.016	0.016	0.000	0.000	0.000
556	A	889	HOH	0	0.006	0.010	25.092	-0.001	-0.001	0.000	0.000	0.000
557	A	890	HOH	0	-0.008	-0.001	41.744	-0.001	-0.001	0.000	0.000	0.000
558	A	893	HOH	0	-0.014	-0.012	41.443	0.001	0.001	0.000	0.000	0.000
559	A	896	HOH	0	0.011	0.009	37.734	-0.001	-0.001	0.000	0.000	0.000
560	A	898	HOH	0	-0.030	-0.027	46.733	0.001	0.001	0.000	0.000	0.000
561	A	901	HOH	0	-0.041	-0.072	15.272	0.001	0.001	0.000	0.000	0.000
562	A	902	HOH	0	-0.035	-0.030	43.756	0.000	0.000	0.000	0.000	0.000
563	A	907	HOH	0	0.009	0.008	38.778	0.000	0.000	0.000	0.000	0.000
564	A	913	HOH	0	0.039	0.025	17.603	0.000	0.000	0.000	0.000	0.000
565	A	914	HOH	0	-0.015	-0.019	34.862	0.001	0.001	0.000	0.000	0.000
566	A	919	HOH	0	-0.066	-0.040	16.030	0.005	0.005	0.000	0.000	0.000
567	B	305	HOH	0	0.032	0.023	14.531	0.013	0.013	0.000	0.000	0.000
568	B	312	HOH	0	0.012	0.011	15.689	0.019	0.019	0.000	0.000	0.000
569	B	335	HOH	0	0.060	0.043	17.449	0.014	0.014	0.000	0.000	0.000
570	B	370	HOH	0	-0.032	-0.024	30.612	-0.001	-0.001	0.000	0.000	0.000
571	B	414	HOH	0	0.020	0.002	23.273	0.002	0.002	0.000	0.000	0.000
572	B	784	HOH	0	0.005	0.010	33.640	-0.001	-0.001	0.000	0.000	0.000
573	B	872	HOH	0	-0.034	-0.023	11.030	-0.014	-0.014	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)