FMO DATABASE

FMODB ID: PJ2K9

Calculation Name: 2X4L-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X4L

Chain ID: A

ChEMBL ID:

UniProt ID: Q9L074

Base Structure: X-ray

Registration Date: 2018-09-07

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	460
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4830530.531794
FMO2-HF: Nuclear repulsion	4706964.190507
FMO2-HF: Total energy	-123566.341287
FMO2-MP2: Total energy	-123928.948931

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:51:ACE)

Summations of interaction energy for fragment #1(A:51: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.
-0.889	-0.304	-0.002	-0.341	-0.243	0

Interaction energy analysis for fragmet #1(A:51:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.015

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	53	TRP	0	-0.021	-0.006	3.854	0.306	0.749	-0.001	-0.247	-0.195
4	A	54	SER	0	-0.041	-0.056	6.595	0.392	0.392	0.000	0.000	0.000
5	A	55	PHE	0	0.071	0.042	10.036	0.073	0.073	0.000	0.000	0.000
6	A	56	LYS	1	0.877	0.954	13.330	0.248	0.248	0.000	0.000	0.000
7	A	57	ASP	-1	-0.662	-0.807	16.778	-0.227	-0.227	0.000	0.000	0.000
8	A	58	ASP	-1	-0.760	-0.859	19.473	-0.164	-0.164	0.000	0.000	0.000
9	A	59	ARG	1	0.791	0.906	20.944	0.241	0.241	0.000	0.000	0.000
10	A	60	GLY	0	-0.032	-0.009	22.062	0.009	0.009	0.000	0.000	0.000
11	A	61	THR	0	-0.066	-0.036	19.992	-0.009	-0.009	0.000	0.000	0.000
12	A	62	THR	0	0.001	-0.017	14.058	-0.011	-0.011	0.000	0.000	0.000
13	A	63	VAL	0	-0.031	-0.003	12.725	0.015	0.015	0.000	0.000	0.000
14	A	64	LYS	1	0.907	0.944	10.465	0.440	0.440	0.000	0.000	0.000
15	A	65	LEU	0	0.000	0.012	8.658	0.186	0.186	0.000	0.000	0.000
16	A	66	ASP	-1	-0.865	-0.939	6.371	-1.348	-1.348	0.000	0.000	0.000
17	A	67	LYS	1	0.805	0.910	4.194	-0.249	-0.241	0.000	-0.075	0.066
18	A	68	VAL	0	0.044	0.020	4.361	0.270	0.404	-0.001	-0.019	-0.114
19	A	69	PRO	0	-0.082	-0.023	6.491	0.292	0.292	0.000	0.000	0.000
20	A	70	ALA	0	0.004	0.006	10.070	0.060	0.060	0.000	0.000	0.000
21	A	71	ASN	0	-0.048	-0.034	11.582	0.084	0.084	0.000	0.000	0.000
22	A	72	ILE	0	0.038	0.028	13.041	-0.018	-0.018	0.000	0.000	0.000
23	A	73	VAL	0	-0.033	-0.020	16.239	0.044	0.044	0.000	0.000	0.000
24	A	74	ALA	0	0.027	0.007	19.844	-0.022	-0.022	0.000	0.000	0.000
25	A	75	PHE	0	0.021	0.022	21.711	0.016	0.016	0.000	0.000	0.000
26	A	76	THR	0	0.002	-0.017	24.440	-0.008	-0.008	0.000	0.000	0.000
27	A	77	GLY	0	0.098	0.053	25.774	0.000	0.000	0.000	0.000	0.000
28	A	78	VAL	0	-0.044	-0.011	20.681	0.001	0.001	0.000	0.000	0.000
29	A	79	ALA	0	0.010	0.003	21.097	-0.008	-0.008	0.000	0.000	0.000
30	A	80	ALA	0	0.051	0.034	22.061	0.002	0.002	0.000	0.000	0.000
31	A	81	ALA	0	0.001	0.000	22.475	0.008	0.008	0.000	0.000	0.000
32	A	82	LEU	0	0.013	-0.006	16.636	0.002	0.002	0.000	0.000	0.000
33	A	83	PHE	0	0.027	0.023	19.012	0.003	0.003	0.000	0.000	0.000
34	A	84	ASP	-1	-0.750	-0.825	21.132	-0.061	-0.061	0.000	0.000	0.000
35	A	85	TYR	0	-0.091	-0.082	17.721	0.022	0.022	0.000	0.000	0.000
36	A	86	GLY	0	0.004	0.006	17.205	-0.002	-0.002	0.000	0.000	0.000
37	A	87	VAL	0	-0.030	-0.008	13.736	-0.003	-0.003	0.000	0.000	0.000
38	A	88	GLU	-1	-0.877	-0.931	15.744	-0.102	-0.102	0.000	0.000	0.000
39	A	89	VAL	0	-0.066	-0.027	16.149	-0.038	-0.038	0.000	0.000	0.000
40	A	90	LYS	1	0.885	0.942	15.410	0.205	0.205	0.000	0.000	0.000
41	A	91	GLY	0	0.005	-0.006	19.823	0.021	0.021	0.000	0.000	0.000
42	A	92	VAL	0	0.027	0.019	22.082	-0.015	-0.015	0.000	0.000	0.000
43	A	93	PHE	0	-0.070	-0.035	23.464	0.006	0.006	0.000	0.000	0.000
44	A	94	GLY	0	0.086	0.046	27.729	-0.006	-0.006	0.000	0.000	0.000
45	A	95	PRO	0	-0.033	0.011	30.492	0.003	0.003	0.000	0.000	0.000
46	A	96	THR	0	-0.013	-0.008	28.990	-0.005	-0.005	0.000	0.000	0.000
47	A	97	THR	0	0.051	0.036	31.570	0.001	0.001	0.000	0.000	0.000
48	A	98	THR	0	0.044	0.026	34.521	-0.001	-0.001	0.000	0.000	0.000
49	A	99	LYS	1	0.966	0.963	38.167	0.040	0.040	0.000	0.000	0.000
50	A	100	ASP	-1	-0.954	-0.957	40.842	-0.032	-0.032	0.000	0.000	0.000
51	A	101	GLY	0	-0.055	-0.027	37.318	0.002	0.002	0.000	0.000	0.000
52	A	102	LYS	1	0.902	0.956	35.951	0.031	0.031	0.000	0.000	0.000
53	A	103	PRO	0	0.087	0.046	31.523	-0.002	-0.002	0.000	0.000	0.000
54	A	104	ASP	-1	-0.759	-0.874	32.796	-0.061	-0.061	0.000	0.000	0.000
55	A	105	VAL	0	0.058	0.036	32.736	-0.003	-0.003	0.000	0.000	0.000
56	A	106	GLN	0	-0.011	-0.007	30.322	0.001	0.001	0.000	0.000	0.000
57	A	107	ALA	0	-0.008	-0.003	28.297	-0.008	-0.008	0.000	0.000	0.000
58	A	108	GLY	0	-0.043	-0.014	27.898	-0.003	-0.003	0.000	0.000	0.000
59	A	109	ASP	-1	-0.837	-0.921	26.858	-0.047	-0.047	0.000	0.000	0.000
60	A	110	LEU	0	-0.056	-0.012	22.892	0.001	0.001	0.000	0.000	0.000
61	A	111	ASP	-1	-0.801	-0.900	25.018	-0.044	-0.044	0.000	0.000	0.000
62	A	112	VAL	0	-0.005	-0.032	26.152	-0.006	-0.006	0.000	0.000	0.000
63	A	113	ASP	-1	-0.883	-0.898	28.508	-0.047	-0.047	0.000	0.000	0.000
64	A	114	LYS	1	0.932	1.008	20.838	0.063	0.063	0.000	0.000	0.000
65	A	115	VAL	0	-0.039	0.001	22.453	-0.006	-0.006	0.000	0.000	0.000
66	A	116	THR	0	0.027	0.013	24.043	0.012	0.012	0.000	0.000	0.000
67	A	117	VAL	0	0.026	0.013	25.717	-0.010	-0.010	0.000	0.000	0.000
68	A	118	LEU	0	-0.069	-0.037	24.141	0.005	0.005	0.000	0.000	0.000
69	A	119	GLY	0	0.024	-0.004	28.633	0.003	0.003	0.000	0.000	0.000
70	A	120	ASN	0	0.014	0.001	30.729	-0.007	-0.007	0.000	0.000	0.000
71	A	121	GLU	-1	-0.777	-0.874	33.359	-0.058	-0.058	0.000	0.000	0.000
72	A	122	TRP	0	0.046	0.018	32.752	-0.005	-0.005	0.000	0.000	0.000
73	A	123	GLY	0	-0.010	0.012	32.426	0.005	0.005	0.000	0.000	0.000
74	A	124	LYS	1	0.823	0.934	32.293	0.072	0.072	0.000	0.000	0.000
75	A	125	LEU	0	0.056	0.016	25.493	-0.004	-0.004	0.000	0.000	0.000
76	A	126	ASN	0	-0.008	0.005	29.937	-0.002	-0.002	0.000	0.000	0.000
77	A	127	VAL	0	0.043	0.003	27.451	-0.007	-0.007	0.000	0.000	0.000
78	A	128	GLU	-1	-0.960	-0.976	27.238	-0.082	-0.082	0.000	0.000	0.000
79	A	129	LYS	1	0.959	0.986	27.142	0.080	0.080	0.000	0.000	0.000
80	A	130	TYR	0	-0.013	-0.022	21.064	-0.008	-0.008	0.000	0.000	0.000
81	A	131	ALA	0	0.022	0.010	22.944	-0.013	-0.013	0.000	0.000	0.000
82	A	132	SER	0	-0.083	-0.042	22.742	-0.005	-0.005	0.000	0.000	0.000
83	A	133	LEU	0	-0.007	0.003	20.588	0.005	0.005	0.000	0.000	0.000
84	A	134	ALA	0	-0.018	0.002	17.816	-0.014	-0.014	0.000	0.000	0.000
85	A	135	PRO	0	0.012	0.033	16.917	-0.031	-0.031	0.000	0.000	0.000
86	A	136	GLU	-1	-0.735	-0.886	12.117	-0.482	-0.482	0.000	0.000	0.000
87	A	137	VAL	0	-0.019	-0.007	13.821	-0.052	-0.052	0.000	0.000	0.000
88	A	138	LEU	0	-0.011	0.012	15.941	0.033	0.033	0.000	0.000	0.000
89	A	139	ILE	0	0.016	-0.009	15.654	-0.016	-0.016	0.000	0.000	0.000
90	A	140	THR	0	-0.020	-0.031	19.991	0.024	0.024	0.000	0.000	0.000
91	A	141	THR	0	0.029	0.015	23.231	-0.014	-0.014	0.000	0.000	0.000
92	A	142	THR	0	-0.047	-0.035	25.879	0.001	0.001	0.000	0.000	0.000
93	A	143	PHE	0	0.031	0.003	28.255	0.002	0.002	0.000	0.000	0.000
94	A	144	ASP	-1	-0.796	-0.865	31.142	-0.098	-0.098	0.000	0.000	0.000
95	A	145	THR	0	0.026	0.006	31.124	-0.007	-0.007	0.000	0.000	0.000
96	A	146	ALA	0	-0.054	-0.029	31.109	-0.005	-0.005	0.000	0.000	0.000
97	A	147	GLY	0	0.003	0.015	27.836	-0.008	-0.008	0.000	0.000	0.000
98	A	148	THR	0	-0.054	-0.044	27.588	-0.012	-0.012	0.000	0.000	0.000
99	A	149	LEU	0	-0.044	-0.024	23.968	-0.003	-0.003	0.000	0.000	0.000
100	A	150	TRP	0	0.023	0.009	27.440	0.008	0.008	0.000	0.000	0.000
101	A	151	SER	0	0.032	0.018	28.032	-0.005	-0.005	0.000	0.000	0.000
102	A	152	VAL	0	-0.032	-0.006	25.970	0.002	0.002	0.000	0.000	0.000
103	A	153	PRO	0	-0.031	0.000	29.133	0.004	0.004	0.000	0.000	0.000
104	A	154	GLU	-1	-0.803	-0.882	31.910	-0.103	-0.103	0.000	0.000	0.000
105	A	155	GLU	-1	-0.878	-0.947	33.984	-0.084	-0.084	0.000	0.000	0.000
106	A	156	SER	0	-0.076	-0.027	31.504	0.000	0.000	0.000	0.000	0.000
107	A	157	LYS	1	0.924	0.951	28.877	0.099	0.099	0.000	0.000	0.000
108	A	158	ASP	-1	-0.869	-0.936	27.676	-0.119	-0.119	0.000	0.000	0.000
109	A	159	LYS	1	0.945	0.964	27.547	0.079	0.079	0.000	0.000	0.000
110	A	160	VAL	0	0.055	0.033	24.445	-0.008	-0.008	0.000	0.000	0.000
111	A	161	ALA	0	-0.008	0.015	23.446	-0.018	-0.018	0.000	0.000	0.000
112	A	162	LYS	1	0.901	0.955	22.515	0.120	0.120	0.000	0.000	0.000
113	A	163	LEU	0	-0.022	-0.004	21.818	-0.009	-0.009	0.000	0.000	0.000
114	A	164	ALA	0	0.054	0.057	17.376	-0.016	-0.016	0.000	0.000	0.000
115	A	165	PRO	0	-0.024	0.019	14.929	0.035	0.035	0.000	0.000	0.000
116	A	166	SER	0	0.036	-0.008	18.043	-0.005	-0.005	0.000	0.000	0.000
117	A	167	VAL	0	-0.013	-0.007	15.679	-0.017	-0.017	0.000	0.000	0.000
118	A	168	ALA	0	0.003	-0.009	19.051	0.019	0.019	0.000	0.000	0.000
119	A	169	ILE	0	-0.013	-0.014	19.479	-0.007	-0.007	0.000	0.000	0.000
120	A	170	SER	0	-0.050	-0.049	23.291	0.014	0.014	0.000	0.000	0.000
121	A	171	VAL	0	0.036	0.007	26.761	0.001	0.001	0.000	0.000	0.000
122	A	172	PHE	0	0.050	0.024	29.588	0.009	0.009	0.000	0.000	0.000
123	A	173	ASP	-1	-0.778	-0.815	31.940	-0.075	-0.075	0.000	0.000	0.000
124	A	174	ARG	1	0.838	0.909	26.575	0.113	0.113	0.000	0.000	0.000
125	A	175	GLN	0	0.021	0.002	32.372	0.003	0.003	0.000	0.000	0.000
126	A	176	LEU	0	0.039	-0.006	29.748	-0.006	-0.006	0.000	0.000	0.000
127	A	177	THR	0	-0.002	0.000	28.580	-0.006	-0.006	0.000	0.000	0.000
128	A	178	GLN	0	0.039	0.033	26.105	0.001	0.001	0.000	0.000	0.000
129	A	179	PRO	0	0.023	-0.003	24.637	-0.011	-0.011	0.000	0.000	0.000
130	A	180	LEU	0	-0.011	0.011	23.765	-0.011	-0.011	0.000	0.000	0.000
131	A	181	GLN	0	-0.022	0.003	21.939	0.003	0.003	0.000	0.000	0.000
132	A	182	ARG	1	0.746	0.841	18.109	0.207	0.207	0.000	0.000	0.000
133	A	183	MET	0	-0.014	-0.002	18.888	-0.040	-0.040	0.000	0.000	0.000
134	A	184	TRP	0	0.013	0.009	18.203	-0.012	-0.012	0.000	0.000	0.000
135	A	185	GLU	-1	-0.878	-0.953	16.128	-0.192	-0.192	0.000	0.000	0.000
136	A	186	LEU	0	-0.015	0.007	14.086	-0.050	-0.050	0.000	0.000	0.000
137	A	187	ALA	0	0.048	0.019	13.640	-0.063	-0.063	0.000	0.000	0.000
138	A	188	GLU	-1	-0.923	-0.925	12.259	-0.125	-0.125	0.000	0.000	0.000
139	A	189	SER	0	-0.053	-0.022	9.938	-0.056	-0.056	0.000	0.000	0.000
140	A	190	LEU	0	-0.012	-0.025	8.768	-0.229	-0.229	0.000	0.000	0.000
141	A	191	GLY	0	-0.024	-0.007	9.723	0.015	0.015	0.000	0.000	0.000
142	A	192	ALA	0	-0.009	0.016	10.376	0.073	0.073	0.000	0.000	0.000
143	A	193	ASP	-1	-0.884	-0.927	13.333	0.040	0.040	0.000	0.000	0.000
144	A	194	MET	0	-0.033	-0.021	15.630	0.012	0.012	0.000	0.000	0.000
145	A	195	LYS	1	0.825	0.874	17.206	-0.041	-0.041	0.000	0.000	0.000
146	A	196	ALA	0	0.008	0.022	19.075	0.015	0.015	0.000	0.000	0.000
147	A	197	LYS	1	0.934	0.964	20.574	-0.018	-0.018	0.000	0.000	0.000
148	A	198	LYS	1	0.914	0.966	22.731	0.045	0.045	0.000	0.000	0.000
149	A	199	VAL	0	0.091	0.050	19.751	-0.004	-0.004	0.000	0.000	0.000
150	A	200	THR	0	-0.036	-0.028	22.385	-0.003	-0.003	0.000	0.000	0.000
151	A	201	ASP	-1	-0.889	-0.938	24.768	-0.009	-0.009	0.000	0.000	0.000
152	A	202	ALA	0	0.028	0.022	25.558	-0.001	-0.001	0.000	0.000	0.000
153	A	203	LYS	1	0.900	0.968	25.235	0.052	0.052	0.000	0.000	0.000
154	A	204	ALA	0	-0.004	0.004	27.294	0.000	0.000	0.000	0.000	0.000
155	A	205	ALA	0	0.043	0.025	30.222	0.001	0.001	0.000	0.000	0.000
156	A	206	PHE	0	0.042	0.029	29.679	0.000	0.000	0.000	0.000	0.000
157	A	207	ASP	-1	-0.854	-0.930	30.165	-0.042	-0.042	0.000	0.000	0.000
158	A	208	LYS	1	0.948	0.992	32.719	0.019	0.019	0.000	0.000	0.000
159	A	209	ALA	0	0.081	0.048	35.002	0.002	0.002	0.000	0.000	0.000
160	A	210	ALA	0	0.009	0.010	34.431	0.000	0.000	0.000	0.000	0.000
161	A	211	ALA	0	-0.031	-0.019	36.446	0.001	0.001	0.000	0.000	0.000
162	A	212	ARG	1	0.788	0.884	38.819	0.027	0.027	0.000	0.000	0.000
163	A	213	LEU	0	0.007	0.012	38.925	0.001	0.001	0.000	0.000	0.000
164	A	214	ARG	1	0.901	0.948	36.780	0.035	0.035	0.000	0.000	0.000
165	A	215	ALA	0	-0.064	-0.035	42.089	0.001	0.001	0.000	0.000	0.000
166	A	216	ALA	0	0.052	0.025	44.288	0.001	0.001	0.000	0.000	0.000
167	A	217	ALA	0	-0.006	0.007	44.743	0.001	0.001	0.000	0.000	0.000
168	A	218	LYS	1	0.886	0.937	45.584	0.022	0.022	0.000	0.000	0.000
169	A	219	ALA	0	-0.055	-0.029	48.200	0.001	0.001	0.000	0.000	0.000
170	A	220	LYS	1	0.811	0.919	49.759	0.022	0.022	0.000	0.000	0.000
171	A	221	PRO	0	0.001	0.019	50.425	-0.001	-0.001	0.000	0.000	0.000
172	A	222	GLU	-1	-0.870	-0.942	51.474	-0.022	-0.022	0.000	0.000	0.000
173	A	223	ILE	0	-0.018	0.003	49.930	0.000	0.000	0.000	0.000	0.000
174	A	224	ARG	1	0.805	0.891	50.220	0.023	0.023	0.000	0.000	0.000
175	A	225	VAL	0	0.035	0.004	44.908	0.001	0.001	0.000	0.000	0.000
176	A	226	LEU	0	0.007	0.013	47.816	-0.001	-0.001	0.000	0.000	0.000
177	A	227	ALA	0	0.001	-0.003	42.941	0.000	0.000	0.000	0.000	0.000
178	A	228	GLY	0	0.027	0.006	44.904	0.000	0.000	0.000	0.000	0.000
179	A	229	SER	0	-0.065	-0.044	42.075	-0.001	-0.001	0.000	0.000	0.000
180	A	230	ALA	0	0.045	0.032	44.763	0.001	0.001	0.000	0.000	0.000
181	A	231	SER	0	-0.008	-0.015	45.925	-0.002	-0.002	0.000	0.000	0.000
182	A	232	PRO	0	0.031	-0.007	47.805	0.001	0.001	0.000	0.000	0.000
183	A	233	ASP	-1	-0.916	-0.952	50.668	-0.034	-0.034	0.000	0.000	0.000
184	A	234	LEU	0	-0.059	-0.004	49.398	0.001	0.001	0.000	0.000	0.000
185	A	235	PHE	0	0.031	0.032	49.208	-0.001	-0.001	0.000	0.000	0.000
186	A	236	TYR	0	0.001	-0.027	45.354	0.001	0.001	0.000	0.000	0.000
187	A	237	VAL	0	0.007	0.006	46.548	0.000	0.000	0.000	0.000	0.000
188	A	238	SER	0	0.003	-0.016	42.357	-0.002	-0.002	0.000	0.000	0.000
189	A	239	GLY	0	0.012	0.010	44.079	0.003	0.003	0.000	0.000	0.000
190	A	240	THR	0	-0.068	-0.094	41.324	-0.003	-0.003	0.000	0.000	0.000
191	A	241	ASN	0	-0.012	-0.015	39.638	-0.004	-0.004	0.000	0.000	0.000
192	A	242	LEU	0	0.016	0.007	36.921	0.000	0.000	0.000	0.000	0.000
193	A	243	SER	0	-0.013	-0.017	35.621	-0.006	-0.006	0.000	0.000	0.000
194	A	244	VAL	0	0.009	0.006	30.496	0.002	0.002	0.000	0.000	0.000
195	A	245	ASP	-1	-0.732	-0.854	33.528	-0.060	-0.060	0.000	0.000	0.000
196	A	246	LEU	0	-0.029	-0.012	35.322	0.004	0.004	0.000	0.000	0.000
197	A	247	GLU	-1	-0.668	-0.752	35.831	-0.063	-0.063	0.000	0.000	0.000
198	A	248	TYR	0	-0.042	-0.021	33.431	0.003	0.003	0.000	0.000	0.000
199	A	249	PHE	0	0.026	-0.003	36.203	0.003	0.003	0.000	0.000	0.000
200	A	250	LYS	1	0.881	0.928	39.224	0.043	0.043	0.000	0.000	0.000
201	A	251	ALA	0	0.008	0.023	37.626	0.003	0.003	0.000	0.000	0.000
202	A	252	LEU	0	-0.090	-0.038	36.490	0.003	0.003	0.000	0.000	0.000
203	A	253	GLY	0	0.004	-0.006	40.310	0.003	0.003	0.000	0.000	0.000
204	A	254	VAL	0	0.005	0.008	42.590	0.002	0.002	0.000	0.000	0.000
205	A	255	ASN	0	-0.092	-0.021	44.826	-0.002	-0.002	0.000	0.000	0.000
206	A	256	PHE	0	0.037	0.003	42.042	0.000	0.000	0.000	0.000	0.000
207	A	257	VAL	0	-0.008	-0.001	47.282	0.001	0.001	0.000	0.000	0.000
208	A	258	GLU	-1	-0.737	-0.795	45.315	-0.045	-0.045	0.000	0.000	0.000
209	A	259	PRO	0	0.006	0.013	47.517	0.002	0.002	0.000	0.000	0.000
210	A	260	SER	0	0.056	0.030	49.110	-0.002	-0.002	0.000	0.000	0.000
211	A	261	GLU	-1	-0.726	-0.874	45.752	-0.048	-0.048	0.000	0.000	0.000
212	A	262	ASP	-1	-0.861	-0.918	49.068	-0.036	-0.036	0.000	0.000	0.000
213	A	263	ALA	0	0.007	0.006	51.321	0.000	0.000	0.000	0.000	0.000
214	A	264	LYS	1	0.775	0.881	44.319	0.047	0.047	0.000	0.000	0.000
215	A	265	LYS	1	0.881	0.953	46.655	0.034	0.034	0.000	0.000	0.000
216	A	266	ALA	0	-0.030	-0.014	47.375	-0.001	-0.001	0.000	0.000	0.000
217	A	267	THR	0	-0.013	-0.001	43.261	-0.002	-0.002	0.000	0.000	0.000
218	A	268	GLY	0	-0.045	-0.029	42.686	-0.003	-0.003	0.000	0.000	0.000
219	A	269	GLY	0	0.043	0.023	42.471	-0.002	-0.002	0.000	0.000	0.000
220	A	270	TRP	0	-0.018	0.011	35.142	0.001	0.001	0.000	0.000	0.000
221	A	271	PHE	0	0.018	-0.013	41.589	0.001	0.001	0.000	0.000	0.000
222	A	272	GLU	-1	-0.742	-0.820	45.146	-0.035	-0.035	0.000	0.000	0.000
223	A	273	SER	0	-0.037	-0.024	48.557	-0.001	-0.001	0.000	0.000	0.000
224	A	274	LEU	0	-0.044	-0.014	50.189	0.001	0.001	0.000	0.000	0.000
225	A	275	SER	0	0.053	0.026	52.965	-0.001	-0.001	0.000	0.000	0.000
226	A	276	TRP	0	0.017	0.001	50.305	0.001	0.001	0.000	0.000	0.000
227	A	277	GLU	-1	-0.906	-0.956	55.763	-0.027	-0.027	0.000	0.000	0.000
228	A	278	ASN	0	-0.024	-0.025	56.945	0.001	0.001	0.000	0.000	0.000
229	A	279	VAL	0	-0.006	-0.008	53.292	-0.001	-0.001	0.000	0.000	0.000
230	A	280	ASP	-1	-0.948	-0.964	54.991	-0.025	-0.025	0.000	0.000	0.000
231	A	281	LYS	1	0.825	0.935	54.865	0.032	0.032	0.000	0.000	0.000
232	A	282	TYR	0	-0.126	-0.117	52.333	0.001	0.001	0.000	0.000	0.000
233	A	283	PRO	0	0.001	0.004	55.164	0.000	0.000	0.000	0.000	0.000
234	A	284	ALA	0	0.029	0.014	51.556	-0.001	-0.001	0.000	0.000	0.000
235	A	285	ASP	-1	-0.732	-0.845	52.469	-0.023	-0.023	0.000	0.000	0.000
236	A	286	VAL	0	0.023	0.023	46.902	0.001	0.001	0.000	0.000	0.000
237	A	287	ILE	0	-0.024	-0.013	47.568	-0.001	-0.001	0.000	0.000	0.000
238	A	288	ILE	0	-0.016	0.002	41.230	0.000	0.000	0.000	0.000	0.000
239	A	289	MET	0	-0.015	0.003	44.116	-0.001	-0.001	0.000	0.000	0.000
240	A	290	ASP	-1	-0.718	-0.822	39.228	-0.058	-0.058	0.000	0.000	0.000
241	A	291	ASP	-1	-0.669	-0.794	36.740	-0.056	-0.056	0.000	0.000	0.000
242	A	292	ARG	1	0.799	0.872	35.144	0.067	0.067	0.000	0.000	0.000
243	A	293	ALA	0	0.028	0.015	36.963	0.003	0.003	0.000	0.000	0.000
244	A	294	SER	0	-0.085	-0.045	38.730	0.003	0.003	0.000	0.000	0.000
245	A	295	THR	0	-0.058	-0.012	40.458	0.002	0.002	0.000	0.000	0.000
246	A	296	ILE	0	0.006	0.001	43.032	0.000	0.000	0.000	0.000	0.000
247	A	297	GLN	0	0.025	-0.001	42.097	0.001	0.001	0.000	0.000	0.000
248	A	298	PRO	0	0.073	0.024	45.185	0.002	0.002	0.000	0.000	0.000
249	A	299	ALA	0	-0.004	-0.010	47.866	0.002	0.002	0.000	0.000	0.000
250	A	300	ASP	-1	-0.871	-0.900	47.411	-0.031	-0.031	0.000	0.000	0.000
251	A	301	ILE	0	-0.018	0.018	48.683	0.000	0.000	0.000	0.000	0.000
252	A	302	THR	0	-0.057	-0.032	52.059	0.001	0.001	0.000	0.000	0.000
253	A	303	GLU	-1	-0.832	-0.900	55.133	-0.025	-0.025	0.000	0.000	0.000
254	A	304	GLY	0	-0.025	-0.046	57.002	0.000	0.000	0.000	0.000	0.000
255	A	305	THR	0	0.007	-0.008	57.986	0.001	0.001	0.000	0.000	0.000
256	A	306	TRP	0	0.082	0.012	49.452	0.000	0.000	0.000	0.000	0.000
257	A	307	LYS	1	0.910	0.968	55.829	0.023	0.023	0.000	0.000	0.000
258	A	308	GLN	0	-0.052	-0.035	57.486	0.001	0.001	0.000	0.000	0.000
259	A	309	LEU	0	0.059	0.056	53.787	0.001	0.001	0.000	0.000	0.000
260	A	310	PRO	0	-0.015	0.004	57.272	0.000	0.000	0.000	0.000	0.000
261	A	311	ALA	0	0.052	0.021	52.428	0.001	0.001	0.000	0.000	0.000
262	A	312	VAL	0	0.016	0.028	52.605	0.000	0.000	0.000	0.000	0.000
263	A	313	LYS	1	0.871	0.947	54.409	0.020	0.020	0.000	0.000	0.000
264	A	314	ALA	0	-0.059	-0.022	55.611	0.001	0.001	0.000	0.000	0.000
265	A	315	GLY	0	-0.016	0.000	53.101	0.000	0.000	0.000	0.000	0.000
266	A	316	GLN	0	-0.069	-0.032	50.623	0.001	0.001	0.000	0.000	0.000
267	A	317	VAL	0	0.029	0.003	47.346	-0.001	-0.001	0.000	0.000	0.000
268	A	318	ILE	0	-0.031	0.002	42.208	0.001	0.001	0.000	0.000	0.000
269	A	319	ALA	0	0.022	0.007	40.028	-0.001	-0.001	0.000	0.000	0.000
270	A	320	ARG	1	0.788	0.855	37.429	0.058	0.058	0.000	0.000	0.000
271	A	321	SER	0	-0.008	-0.030	34.211	0.000	0.000	0.000	0.000	0.000
272	A	322	PRO	0	-0.058	-0.018	35.113	-0.003	-0.003	0.000	0.000	0.000
273	A	323	GLU	-1	-0.701	-0.814	31.190	-0.094	-0.094	0.000	0.000	0.000
274	A	324	PRO	0	0.024	0.018	30.127	-0.001	-0.001	0.000	0.000	0.000
275	A	325	ILE	0	0.002	0.013	26.056	-0.010	-0.010	0.000	0.000	0.000
276	A	326	LEU	0	-0.027	-0.023	24.356	0.006	0.006	0.000	0.000	0.000
277	A	327	SER	0	-0.008	-0.022	23.657	-0.011	-0.011	0.000	0.000	0.000
278	A	328	TYR	0	-0.020	-0.063	23.253	0.006	0.006	0.000	0.000	0.000
279	A	329	ASP	-1	-0.816	-0.841	26.326	-0.045	-0.045	0.000	0.000	0.000
280	A	330	LYS	1	0.873	0.912	27.339	0.068	0.068	0.000	0.000	0.000
281	A	331	CYS	0	-0.007	0.016	28.858	0.001	0.001	0.000	0.000	0.000
282	A	332	THR	0	-0.034	-0.021	30.553	0.004	0.004	0.000	0.000	0.000
283	A	333	PRO	0	0.029	0.021	32.496	0.003	0.003	0.000	0.000	0.000
284	A	334	LEU	0	-0.026	0.021	32.941	0.002	0.002	0.000	0.000	0.000
285	A	335	LEU	0	-0.052	-0.025	33.738	0.002	0.002	0.000	0.000	0.000
286	A	336	ASP	-1	-0.716	-0.827	37.083	-0.028	-0.028	0.000	0.000	0.000
287	A	337	ASN	0	0.030	0.015	38.575	0.005	0.005	0.000	0.000	0.000
288	A	338	LEU	0	0.032	0.016	40.358	0.002	0.002	0.000	0.000	0.000
289	A	339	ALA	0	-0.008	-0.011	41.370	0.002	0.002	0.000	0.000	0.000
290	A	340	GLU	-1	-0.816	-0.881	43.047	-0.023	-0.023	0.000	0.000	0.000
291	A	341	ALA	0	0.019	0.019	44.901	0.002	0.002	0.000	0.000	0.000
292	A	342	ILE	0	0.016	0.001	44.823	0.002	0.002	0.000	0.000	0.000
293	A	343	GLU	-1	-0.733	-0.842	44.881	-0.022	-0.022	0.000	0.000	0.000
294	A	344	ASN	0	-0.061	-0.021	48.273	0.003	0.003	0.000	0.000	0.000
295	A	345	ALA	0	-0.016	0.033	50.813	0.001	0.001	0.000	0.000	0.000
296	A	346	LYS	1	0.923	0.961	52.479	0.018	0.018	0.000	0.000	0.000
297	A	347	LYS	1	0.946	0.977	55.504	0.020	0.020	0.000	0.000	0.000
298	A	348	VAL	0	-0.110	-0.070	55.950	0.001	0.001	0.000	0.000	0.000
299	A	349	GLY	-1	-0.820	-0.894	57.038	-0.022	-0.022	0.000	0.000	0.000
300	A	2001	HOH	0	0.036	0.031	11.606	-0.033	-0.033	0.000	0.000	0.000
301	A	2008	HOH	0	-0.006	0.004	19.531	-0.010	-0.010	0.000	0.000	0.000
302	A	2009	HOH	0	-0.013	-0.015	14.976	0.002	0.002	0.000	0.000	0.000
303	A	2011	HOH	0	-0.006	-0.016	25.242	-0.002	-0.002	0.000	0.000	0.000
304	A	2012	HOH	0	-0.026	-0.023	25.457	0.002	0.002	0.000	0.000	0.000
305	A	2013	HOH	0	-0.048	-0.036	23.164	0.000	0.000	0.000	0.000	0.000
306	A	2014	HOH	0	-0.024	-0.018	19.686	0.006	0.006	0.000	0.000	0.000
307	A	2015	HOH	0	-0.010	-0.015	25.345	0.002	0.002	0.000	0.000	0.000
308	A	2016	HOH	0	-0.019	-0.005	22.811	0.004	0.004	0.000	0.000	0.000
309	A	2018	HOH	0	-0.008	-0.012	19.452	0.002	0.002	0.000	0.000	0.000
310	A	2019	HOH	0	0.041	0.016	20.756	0.004	0.004	0.000	0.000	0.000
311	A	2020	HOH	0	-0.005	0.000	22.260	0.000	0.000	0.000	0.000	0.000
312	A	2023	HOH	0	-0.035	-0.031	34.628	0.001	0.001	0.000	0.000	0.000
313	A	2027	HOH	0	-0.057	-0.038	36.514	0.002	0.002	0.000	0.000	0.000
314	A	2029	HOH	0	-0.051	-0.037	36.293	0.000	0.000	0.000	0.000	0.000
315	A	2030	HOH	0	0.021	0.019	37.358	0.000	0.000	0.000	0.000	0.000
316	A	2031	HOH	0	-0.028	-0.022	32.118	0.000	0.000	0.000	0.000	0.000
317	A	2033	HOH	0	-0.041	-0.030	31.775	0.002	0.002	0.000	0.000	0.000
318	A	2034	HOH	0	-0.052	-0.041	29.386	0.002	0.002	0.000	0.000	0.000
319	A	2035	HOH	0	-0.070	-0.048	24.576	-0.001	-0.001	0.000	0.000	0.000
320	A	2036	HOH	0	0.001	0.003	22.418	0.004	0.004	0.000	0.000	0.000
321	A	2040	HOH	0	-0.111	-0.103	29.384	0.001	0.001	0.000	0.000	0.000
322	A	2041	HOH	0	-0.060	-0.052	27.590	0.002	0.002	0.000	0.000	0.000
323	A	2042	HOH	0	-0.021	0.004	25.776	0.000	0.000	0.000	0.000	0.000
324	A	2044	HOH	0	0.010	-0.004	25.817	0.000	0.000	0.000	0.000	0.000
325	A	2045	HOH	0	-0.001	0.002	32.272	0.003	0.003	0.000	0.000	0.000
326	A	2046	HOH	0	-0.055	-0.035	36.074	0.001	0.001	0.000	0.000	0.000
327	A	2047	HOH	0	-0.048	-0.032	36.431	0.000	0.000	0.000	0.000	0.000
328	A	2048	HOH	0	0.060	0.036	35.311	-0.002	-0.002	0.000	0.000	0.000
329	A	2049	HOH	0	-0.077	-0.048	39.626	0.001	0.001	0.000	0.000	0.000
330	A	2051	HOH	0	0.053	0.029	36.687	-0.002	-0.002	0.000	0.000	0.000
331	A	2052	HOH	0	-0.028	-0.014	35.489	0.000	0.000	0.000	0.000	0.000
332	A	2053	HOH	0	0.000	-0.015	30.623	-0.002	-0.002	0.000	0.000	0.000
333	A	2054	HOH	0	0.010	0.004	33.251	0.000	0.000	0.000	0.000	0.000
334	A	2056	HOH	0	-0.023	-0.016	31.803	0.001	0.001	0.000	0.000	0.000
335	A	2057	HOH	0	0.006	0.011	32.588	-0.003	-0.003	0.000	0.000	0.000
336	A	2058	HOH	0	0.040	0.020	32.328	-0.002	-0.002	0.000	0.000	0.000
337	A	2062	HOH	0	-0.049	-0.034	25.619	0.003	0.003	0.000	0.000	0.000
338	A	2063	HOH	0	-0.025	-0.019	18.926	0.000	0.000	0.000	0.000	0.000
339	A	2065	HOH	0	-0.042	-0.032	17.637	0.008	0.008	0.000	0.000	0.000
340	A	2066	HOH	0	-0.001	0.008	16.440	-0.022	-0.022	0.000	0.000	0.000
341	A	2067	HOH	0	-0.056	-0.046	14.043	-0.025	-0.025	0.000	0.000	0.000
342	A	2069	HOH	0	0.034	0.020	36.116	-0.002	-0.002	0.000	0.000	0.000
343	A	2072	HOH	0	-0.024	-0.018	27.633	-0.005	-0.005	0.000	0.000	0.000
344	A	2073	HOH	0	-0.011	-0.003	26.646	-0.006	-0.006	0.000	0.000	0.000
345	A	2074	HOH	0	0.022	0.008	30.232	0.001	0.001	0.000	0.000	0.000
346	A	2075	HOH	0	0.011	-0.001	28.525	0.000	0.000	0.000	0.000	0.000
347	A	2076	HOH	0	-0.012	-0.003	31.515	0.001	0.001	0.000	0.000	0.000
348	A	2077	HOH	0	0.007	0.009	30.538	-0.004	-0.004	0.000	0.000	0.000
349	A	2078	HOH	0	0.005	-0.014	32.303	0.000	0.000	0.000	0.000	0.000
350	A	2079	HOH	0	0.021	0.014	35.074	-0.003	-0.003	0.000	0.000	0.000
351	A	2080	HOH	0	-0.009	-0.021	31.782	0.003	0.003	0.000	0.000	0.000
352	A	2081	HOH	0	-0.009	-0.014	25.107	0.002	0.002	0.000	0.000	0.000
353	A	2084	HOH	0	-0.029	-0.019	26.874	0.004	0.004	0.000	0.000	0.000
354	A	2088	HOH	0	-0.019	-0.022	21.264	0.002	0.002	0.000	0.000	0.000
355	A	2090	HOH	0	0.010	0.006	21.001	0.001	0.001	0.000	0.000	0.000
356	A	2091	HOH	0	-0.032	-0.023	21.419	0.003	0.003	0.000	0.000	0.000
357	A	2092	HOH	0	-0.031	-0.024	19.436	-0.001	-0.001	0.000	0.000	0.000
358	A	2093	HOH	0	0.010	0.010	22.042	-0.002	-0.002	0.000	0.000	0.000
359	A	2094	HOH	0	-0.027	-0.015	19.032	0.000	0.000	0.000	0.000	0.000
360	A	2095	HOH	0	0.007	0.007	29.122	0.000	0.000	0.000	0.000	0.000
361	A	2096	HOH	0	-0.007	-0.013	24.841	0.004	0.004	0.000	0.000	0.000
362	A	2097	HOH	0	0.024	0.010	33.101	0.000	0.000	0.000	0.000	0.000
363	A	2100	HOH	0	-0.038	-0.035	34.333	-0.003	-0.003	0.000	0.000	0.000
364	A	2101	HOH	0	-0.055	-0.032	37.073	0.000	0.000	0.000	0.000	0.000
365	A	2102	HOH	0	-0.074	-0.082	37.466	0.001	0.001	0.000	0.000	0.000
366	A	2104	HOH	0	-0.010	0.006	31.397	-0.004	-0.004	0.000	0.000	0.000
367	A	2107	HOH	0	0.035	0.022	31.522	0.001	0.001	0.000	0.000	0.000
368	A	2111	HOH	0	-0.003	0.008	16.903	-0.001	-0.001	0.000	0.000	0.000
369	A	2112	HOH	0	-0.061	-0.049	13.279	-0.015	-0.015	0.000	0.000	0.000
370	A	2113	HOH	0	-0.010	-0.035	15.115	-0.013	-0.013	0.000	0.000	0.000
371	A	2115	HOH	0	-0.030	-0.021	5.863	-0.010	-0.010	0.000	0.000	0.000
372	A	2116	HOH	0	0.038	0.032	18.810	-0.005	-0.005	0.000	0.000	0.000
373	A	2117	HOH	0	0.042	0.033	16.932	0.002	0.002	0.000	0.000	0.000
374	A	2118	HOH	0	-0.031	-0.023	30.857	0.000	0.000	0.000	0.000	0.000
375	A	2119	HOH	0	-0.035	-0.038	29.382	0.000	0.000	0.000	0.000	0.000
376	A	2120	HOH	0	-0.041	-0.031	32.860	0.002	0.002	0.000	0.000	0.000
377	A	2121	HOH	0	-0.029	-0.030	34.868	0.001	0.001	0.000	0.000	0.000
378	A	2122	HOH	0	-0.047	-0.043	34.164	0.000	0.000	0.000	0.000	0.000
379	A	2123	HOH	0	-0.042	-0.027	39.108	0.001	0.001	0.000	0.000	0.000
380	A	2124	HOH	0	0.021	0.016	41.720	0.000	0.000	0.000	0.000	0.000
381	A	2125	HOH	0	0.023	0.025	40.836	0.000	0.000	0.000	0.000	0.000
382	A	2126	HOH	0	-0.009	0.001	39.922	-0.001	-0.001	0.000	0.000	0.000
383	A	2127	HOH	0	-0.072	-0.054	43.892	0.000	0.000	0.000	0.000	0.000
384	A	2128	HOH	0	-0.021	-0.016	47.596	0.000	0.000	0.000	0.000	0.000
385	A	2129	HOH	0	0.008	-0.007	43.282	0.001	0.001	0.000	0.000	0.000
386	A	2130	HOH	0	-0.057	-0.047	54.198	0.000	0.000	0.000	0.000	0.000
387	A	2131	HOH	0	-0.015	-0.002	53.635	0.000	0.000	0.000	0.000	0.000
388	A	2132	HOH	0	-0.040	-0.030	55.398	0.000	0.000	0.000	0.000	0.000
389	A	2133	HOH	0	0.006	-0.001	48.040	-0.001	-0.001	0.000	0.000	0.000
390	A	2134	HOH	0	-0.025	-0.024	43.724	0.000	0.000	0.000	0.000	0.000
391	A	2135	HOH	0	0.021	0.020	44.468	0.001	0.001	0.000	0.000	0.000
392	A	2136	HOH	0	-0.019	-0.017	46.235	0.000	0.000	0.000	0.000	0.000
393	A	2137	HOH	0	0.017	0.026	43.431	-0.001	-0.001	0.000	0.000	0.000
394	A	2138	HOH	0	-0.018	-0.007	40.294	-0.001	-0.001	0.000	0.000	0.000
395	A	2140	HOH	0	-0.009	-0.004	42.011	0.001	0.001	0.000	0.000	0.000
396	A	2141	HOH	0	-0.070	-0.048	38.710	0.001	0.001	0.000	0.000	0.000
397	A	2142	HOH	0	-0.123	-0.088	35.801	-0.001	-0.001	0.000	0.000	0.000
398	A	2143	HOH	0	0.002	-0.007	36.861	0.001	0.001	0.000	0.000	0.000
399	A	2144	HOH	0	-0.058	-0.040	44.189	0.000	0.000	0.000	0.000	0.000
400	A	2145	HOH	0	0.027	0.016	52.011	0.000	0.000	0.000	0.000	0.000
401	A	2146	HOH	0	-0.006	-0.003	43.964	-0.001	-0.001	0.000	0.000	0.000
402	A	2147	HOH	0	-0.029	-0.015	47.762	0.001	0.001	0.000	0.000	0.000
403	A	2148	HOH	0	-0.006	-0.010	46.578	-0.001	-0.001	0.000	0.000	0.000
404	A	2149	HOH	0	-0.037	-0.028	46.332	-0.001	-0.001	0.000	0.000	0.000
405	A	2150	HOH	0	-0.063	-0.040	56.589	0.000	0.000	0.000	0.000	0.000
406	A	2151	HOH	0	-0.037	-0.026	43.146	-0.001	-0.001	0.000	0.000	0.000
407	A	2152	HOH	0	-0.023	-0.019	54.069	0.000	0.000	0.000	0.000	0.000
408	A	2154	HOH	0	-0.018	-0.016	54.037	0.000	0.000	0.000	0.000	0.000
409	A	2155	HOH	0	0.015	0.003	55.042	0.000	0.000	0.000	0.000	0.000
410	A	2156	HOH	0	-0.059	-0.038	42.409	0.001	0.001	0.000	0.000	0.000
411	A	2157	HOH	0	-0.027	-0.025	37.269	0.001	0.001	0.000	0.000	0.000
412	A	2158	HOH	0	-0.024	-0.018	34.004	-0.001	-0.001	0.000	0.000	0.000
413	A	2159	HOH	0	0.008	0.000	38.475	0.000	0.000	0.000	0.000	0.000
414	A	2160	HOH	0	-0.056	-0.034	39.578	0.000	0.000	0.000	0.000	0.000
415	A	2162	HOH	0	-0.022	-0.020	34.593	0.002	0.002	0.000	0.000	0.000
416	A	2164	HOH	0	-0.030	-0.022	41.791	0.000	0.000	0.000	0.000	0.000
417	A	2165	HOH	0	0.003	-0.004	43.625	0.000	0.000	0.000	0.000	0.000
418	A	2166	HOH	0	0.034	0.022	45.472	0.001	0.001	0.000	0.000	0.000
419	A	2167	HOH	0	-0.043	-0.030	51.701	0.000	0.000	0.000	0.000	0.000
420	A	2168	HOH	0	-0.021	-0.022	45.415	0.000	0.000	0.000	0.000	0.000
421	A	2169	HOH	0	-0.041	-0.032	52.220	0.001	0.001	0.000	0.000	0.000
422	A	2170	HOH	0	0.036	0.018	52.867	0.000	0.000	0.000	0.000	0.000
423	A	2171	HOH	0	0.013	0.017	60.042	0.000	0.000	0.000	0.000	0.000
424	A	2172	HOH	0	-0.028	-0.023	59.210	0.000	0.000	0.000	0.000	0.000
425	A	2173	HOH	0	-0.011	0.006	52.522	0.000	0.000	0.000	0.000	0.000
426	A	2174	HOH	0	-0.041	-0.037	57.257	0.000	0.000	0.000	0.000	0.000
427	A	2175	HOH	0	-0.036	-0.029	58.614	0.000	0.000	0.000	0.000	0.000
428	A	2176	HOH	0	-0.022	-0.017	52.656	-0.001	-0.001	0.000	0.000	0.000
429	A	2178	HOH	0	0.033	0.019	41.407	-0.001	-0.001	0.000	0.000	0.000
430	A	2179	HOH	0	-0.012	-0.018	38.288	0.001	0.001	0.000	0.000	0.000
431	A	2180	HOH	0	-0.014	-0.012	42.328	-0.001	-0.001	0.000	0.000	0.000
432	A	2181	HOH	0	-0.013	-0.012	36.582	0.001	0.001	0.000	0.000	0.000
433	A	2182	HOH	0	0.026	0.016	33.119	-0.002	-0.002	0.000	0.000	0.000
434	A	2183	HOH	0	0.003	0.002	37.134	-0.001	-0.001	0.000	0.000	0.000
435	A	2184	HOH	0	-0.005	-0.001	35.387	-0.002	-0.002	0.000	0.000	0.000
436	A	2185	HOH	0	-0.045	-0.036	32.013	-0.003	-0.003	0.000	0.000	0.000
437	A	2186	HOH	0	-0.066	-0.051	33.667	0.000	0.000	0.000	0.000	0.000
438	A	2187	HOH	0	-0.011	-0.011	32.092	0.001	0.001	0.000	0.000	0.000
439	A	2188	HOH	0	-0.038	-0.025	28.920	0.001	0.001	0.000	0.000	0.000
440	A	2189	HOH	0	0.028	0.015	29.193	-0.004	-0.004	0.000	0.000	0.000
441	A	2190	HOH	0	0.011	0.011	27.662	-0.002	-0.002	0.000	0.000	0.000
442	A	2192	HOH	0	0.007	-0.001	31.394	-0.003	-0.003	0.000	0.000	0.000
443	A	2193	HOH	0	0.022	0.049	26.455	0.001	0.001	0.000	0.000	0.000
444	A	2195	HOH	0	-0.033	-0.022	31.004	0.002	0.002	0.000	0.000	0.000
445	A	2196	HOH	0	-0.051	-0.059	30.049	-0.001	-0.001	0.000	0.000	0.000
446	A	2197	HOH	0	0.001	-0.006	26.099	-0.002	-0.002	0.000	0.000	0.000
447	A	2198	HOH	0	-0.025	-0.019	32.565	0.002	0.002	0.000	0.000	0.000
448	A	2199	HOH	0	-0.015	-0.005	38.671	-0.001	-0.001	0.000	0.000	0.000
449	A	2200	HOH	0	-0.005	-0.014	35.715	0.000	0.000	0.000	0.000	0.000
450	A	2201	HOH	0	-0.077	-0.052	37.299	0.001	0.001	0.000	0.000	0.000
451	A	2202	HOH	0	-0.024	-0.016	36.025	0.000	0.000	0.000	0.000	0.000
452	A	2204	HOH	0	-0.028	-0.024	37.660	0.000	0.000	0.000	0.000	0.000
453	A	2205	HOH	0	-0.067	-0.050	43.816	0.000	0.000	0.000	0.000	0.000
454	A	2206	HOH	0	-0.026	-0.011	44.030	0.000	0.000	0.000	0.000	0.000
455	A	2207	HOH	0	-0.040	-0.023	41.068	0.000	0.000	0.000	0.000	0.000
456	A	2208	HOH	0	-0.020	-0.016	49.918	0.000	0.000	0.000	0.000	0.000
457	A	2209	HOH	0	-0.064	-0.038	44.235	0.001	0.001	0.000	0.000	0.000
458	A	2210	HOH	0	-0.055	-0.061	51.839	0.000	0.000	0.000	0.000	0.000
459	A	2211	HOH	0	-0.014	-0.012	47.156	0.000	0.000	0.000	0.000	0.000
460	A	2212	HOH	0	-0.030	-0.018	59.020	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:ACE)