FMO DATABASE

FMODB ID: P98R2

Calculation Name: 3EIX-A-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EIX

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2018-06-01

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	611
LigandCharge	CL-=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5641563.307005
FMO2-HF: Nuclear repulsion	5504299.482578
FMO2-HF: Total energy	-137263.824426
FMO2-MP2: Total energy	-137661.528746

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:35:ACE)

Summations of interaction energy for fragment #1(A:35: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.
1.824	2.608	-0.01	-0.347	-0.426	0

Interaction energy analysis for fragmet #1(A:35:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.001

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	37	SER	0	-0.018	0.023	3.849	1.296	2.080	-0.010	-0.347	-0.426
4	A	38	THR	0	0.020	-0.004	6.467	-0.062	-0.062	0.000	0.000	0.000
5	A	39	ILE	0	-0.016	0.002	9.947	0.112	0.112	0.000	0.000	0.000
6	A	40	SER	0	-0.065	-0.052	13.625	-0.007	-0.007	0.000	0.000	0.000
7	A	41	VAL	0	0.001	0.004	15.961	0.029	0.029	0.000	0.000	0.000
8	A	42	LYS	1	0.940	0.974	19.301	0.104	0.104	0.000	0.000	0.000
9	A	43	ASP	-1	-0.675	-0.829	22.063	-0.168	-0.168	0.000	0.000	0.000
10	A	44	GLU	-1	-0.800	-0.882	23.751	-0.082	-0.082	0.000	0.000	0.000
11	A	45	ASN	0	-0.030	-0.010	23.224	0.023	0.023	0.000	0.000	0.000
12	A	46	GLY	0	0.044	0.045	22.841	0.006	0.006	0.000	0.000	0.000
13	A	47	THR	0	-0.072	-0.044	16.833	-0.003	-0.003	0.000	0.000	0.000
14	A	48	VAL	0	0.042	0.036	15.980	-0.005	-0.005	0.000	0.000	0.000
15	A	49	LYS	1	0.886	0.938	11.515	0.236	0.236	0.000	0.000	0.000
16	A	50	VAL	0	0.047	0.024	12.770	-0.062	-0.062	0.000	0.000	0.000
17	A	51	PRO	0	0.032	0.024	8.938	-0.004	-0.004	0.000	0.000	0.000
18	A	52	LYS	1	0.956	0.980	9.024	0.560	0.560	0.000	0.000	0.000
19	A	53	ASP	-1	-0.779	-0.830	8.379	-1.238	-1.238	0.000	0.000	0.000
20	A	54	ALA	0	0.006	0.017	10.844	0.068	0.068	0.000	0.000	0.000
21	A	55	LYS	1	0.869	0.902	12.401	0.602	0.602	0.000	0.000	0.000
22	A	56	ARG	1	0.821	0.917	16.314	0.336	0.336	0.000	0.000	0.000
23	A	57	ILE	0	0.018	0.007	17.809	-0.023	-0.023	0.000	0.000	0.000
24	A	58	VAL	0	0.010	0.013	20.133	0.027	0.027	0.000	0.000	0.000
25	A	59	VAL	0	-0.009	-0.004	22.883	-0.006	-0.006	0.000	0.000	0.000
26	A	60	LEU	0	0.014	-0.011	25.519	0.012	0.012	0.000	0.000	0.000
27	A	61	GLU	-1	-0.710	-0.863	28.252	-0.078	-0.078	0.000	0.000	0.000
28	A	62	TYR	0	-0.093	-0.076	30.065	-0.004	-0.004	0.000	0.000	0.000
29	A	63	SER	0	0.036	0.027	31.174	-0.004	-0.004	0.000	0.000	0.000
30	A	64	PHE	0	0.003	-0.009	26.278	-0.003	-0.003	0.000	0.000	0.000
31	A	65	ALA	0	0.029	0.022	27.189	-0.009	-0.009	0.000	0.000	0.000
32	A	66	ASP	-1	-0.760	-0.862	28.920	-0.094	-0.094	0.000	0.000	0.000
33	A	67	ALA	0	0.030	0.012	26.966	0.001	0.001	0.000	0.000	0.000
34	A	68	LEU	0	0.024	0.007	22.351	-0.002	-0.002	0.000	0.000	0.000
35	A	69	ALA	0	0.025	0.019	25.836	-0.001	-0.001	0.000	0.000	0.000
36	A	70	ALA	0	-0.039	-0.007	28.708	0.004	0.004	0.000	0.000	0.000
37	A	71	LEU	0	-0.008	0.010	23.513	0.005	0.005	0.000	0.000	0.000
38	A	72	ASP	-1	-0.788	-0.840	24.563	-0.121	-0.121	0.000	0.000	0.000
39	A	73	VAL	0	0.005	0.007	21.276	-0.009	-0.009	0.000	0.000	0.000
40	A	74	LYS	1	0.857	0.931	23.772	0.131	0.131	0.000	0.000	0.000
41	A	75	PRO	0	0.018	0.029	23.402	-0.016	-0.016	0.000	0.000	0.000
42	A	76	VAL	0	0.009	0.015	20.938	0.013	0.013	0.000	0.000	0.000
43	A	77	GLY	0	0.037	0.011	23.926	0.012	0.012	0.000	0.000	0.000
44	A	78	ILE	0	-0.004	0.001	25.937	-0.007	-0.007	0.000	0.000	0.000
45	A	79	ALA	0	-0.012	0.014	28.659	0.006	0.006	0.000	0.000	0.000
46	A	80	ASP	-1	-0.708	-0.818	30.923	-0.088	-0.088	0.000	0.000	0.000
47	A	81	ASP	-1	-0.752	-0.827	34.056	-0.073	-0.073	0.000	0.000	0.000
48	A	82	GLY	0	0.059	0.041	35.729	0.005	0.005	0.000	0.000	0.000
49	A	83	LYS	1	0.858	0.932	37.402	0.063	0.063	0.000	0.000	0.000
50	A	84	LYS	1	1.059	1.024	35.867	0.074	0.074	0.000	0.000	0.000
51	A	85	LYS	1	0.858	0.902	37.758	0.057	0.057	0.000	0.000	0.000
52	A	86	ARG	1	0.880	0.952	37.665	0.066	0.066	0.000	0.000	0.000
53	A	87	ILE	0	-0.005	0.038	33.022	-0.001	-0.001	0.000	0.000	0.000
54	A	88	ILE	0	0.022	0.018	36.237	0.003	0.003	0.000	0.000	0.000
55	A	89	LYS	1	0.894	0.933	37.041	0.054	0.054	0.000	0.000	0.000
56	A	90	PRO	0	0.060	0.029	37.356	-0.002	-0.002	0.000	0.000	0.000
57	A	91	VAL	0	0.050	0.038	31.894	-0.003	-0.003	0.000	0.000	0.000
58	A	92	ARG	1	0.866	0.940	33.013	0.065	0.065	0.000	0.000	0.000
59	A	93	GLU	-1	-0.818	-0.876	34.105	-0.066	-0.066	0.000	0.000	0.000
60	A	94	LYS	1	0.868	0.953	29.511	0.103	0.103	0.000	0.000	0.000
61	A	95	ILE	0	0.013	0.005	28.287	-0.006	-0.006	0.000	0.000	0.000
62	A	96	GLY	0	0.008	0.022	29.557	-0.005	-0.005	0.000	0.000	0.000
63	A	97	ASP	-1	-0.880	-0.940	30.191	-0.100	-0.100	0.000	0.000	0.000
64	A	98	TYR	0	-0.045	-0.022	27.940	-0.008	-0.008	0.000	0.000	0.000
65	A	99	THR	0	0.019	0.015	26.932	0.012	0.012	0.000	0.000	0.000
66	A	100	SER	0	-0.040	-0.039	28.549	-0.007	-0.007	0.000	0.000	0.000
67	A	101	VAL	0	0.031	0.011	26.188	0.000	0.000	0.000	0.000	0.000
68	A	102	GLY	0	0.031	0.027	29.687	0.002	0.002	0.000	0.000	0.000
69	A	103	THR	0	-0.054	-0.035	33.175	0.000	0.000	0.000	0.000	0.000
70	A	104	ARG	1	0.844	0.886	32.465	0.076	0.076	0.000	0.000	0.000
71	A	105	LYS	1	0.891	0.969	32.999	0.058	0.058	0.000	0.000	0.000
72	A	106	GLN	0	0.029	0.018	33.261	0.002	0.002	0.000	0.000	0.000
73	A	107	PRO	0	0.029	0.044	28.852	0.002	0.002	0.000	0.000	0.000
74	A	108	ASN	0	0.079	0.039	30.004	-0.001	-0.001	0.000	0.000	0.000
75	A	109	LEU	0	0.045	-0.004	25.149	-0.009	-0.009	0.000	0.000	0.000
76	A	110	GLU	-1	-0.802	-0.839	25.340	-0.102	-0.102	0.000	0.000	0.000
77	A	111	GLU	-1	-0.841	-0.939	25.819	-0.117	-0.117	0.000	0.000	0.000
78	A	112	ILE	0	-0.047	-0.024	22.115	-0.010	-0.010	0.000	0.000	0.000
79	A	113	SER	0	0.006	-0.010	21.319	-0.023	-0.023	0.000	0.000	0.000
80	A	114	LYS	1	0.926	0.956	20.937	0.090	0.090	0.000	0.000	0.000
81	A	115	LEU	0	-0.029	-0.006	21.824	-0.007	-0.007	0.000	0.000	0.000
82	A	116	LYS	1	0.944	0.980	16.651	0.204	0.204	0.000	0.000	0.000
83	A	117	PRO	0	-0.032	0.006	16.682	-0.035	-0.035	0.000	0.000	0.000
84	A	118	ASP	-1	-0.660	-0.793	13.487	-0.549	-0.549	0.000	0.000	0.000
85	A	119	LEU	0	-0.017	-0.016	14.247	-0.049	-0.049	0.000	0.000	0.000
86	A	120	ILE	0	0.007	0.013	16.941	0.034	0.034	0.000	0.000	0.000
87	A	121	ILE	0	-0.027	-0.013	20.463	-0.004	-0.004	0.000	0.000	0.000
88	A	122	ALA	0	0.039	0.009	23.034	0.013	0.013	0.000	0.000	0.000
89	A	123	ASP	-1	-0.695	-0.859	25.763	-0.093	-0.093	0.000	0.000	0.000
90	A	124	SER	0	0.033	0.022	28.308	0.004	0.004	0.000	0.000	0.000
91	A	125	SER	0	-0.066	-0.020	29.398	0.007	0.007	0.000	0.000	0.000
92	A	126	ARG	1	0.801	0.902	31.828	0.085	0.085	0.000	0.000	0.000
93	A	127	HIS	0	-0.010	-0.012	27.899	-0.002	-0.002	0.000	0.000	0.000
94	A	128	LYS	1	0.965	1.001	28.051	0.068	0.068	0.000	0.000	0.000
95	A	129	GLY	0	-0.007	0.003	28.667	-0.002	-0.002	0.000	0.000	0.000
96	A	130	ILE	0	0.040	0.031	27.130	0.001	0.001	0.000	0.000	0.000
97	A	131	ASN	0	0.053	0.041	22.886	-0.020	-0.020	0.000	0.000	0.000
98	A	132	LYS	1	0.935	0.972	22.841	0.069	0.069	0.000	0.000	0.000
99	A	133	GLU	-1	-0.789	-0.878	22.121	-0.116	-0.116	0.000	0.000	0.000
100	A	134	LEU	0	0.030	0.017	22.018	-0.012	-0.012	0.000	0.000	0.000
101	A	135	ASN	0	-0.026	-0.031	18.484	-0.054	-0.054	0.000	0.000	0.000
102	A	136	LYS	1	0.844	0.929	17.224	0.112	0.112	0.000	0.000	0.000
103	A	137	ILE	0	0.004	0.033	17.538	-0.014	-0.014	0.000	0.000	0.000
104	A	138	ALA	0	-0.008	-0.006	15.214	-0.043	-0.043	0.000	0.000	0.000
105	A	139	PRO	0	0.023	0.027	12.508	0.047	0.047	0.000	0.000	0.000
106	A	140	THR	0	0.001	0.001	15.574	0.017	0.017	0.000	0.000	0.000
107	A	141	LEU	0	-0.022	0.001	19.009	0.008	0.008	0.000	0.000	0.000
108	A	142	SER	0	0.018	0.014	21.163	0.011	0.011	0.000	0.000	0.000
109	A	143	LEU	0	0.007	-0.013	23.688	0.005	0.005	0.000	0.000	0.000
110	A	144	LYS	1	0.857	0.935	27.042	0.081	0.081	0.000	0.000	0.000
111	A	145	SER	0	0.042	0.004	30.711	-0.001	-0.001	0.000	0.000	0.000
112	A	146	PHE	0	-0.030	-0.017	32.761	0.007	0.007	0.000	0.000	0.000
113	A	147	ASP	-1	-0.817	-0.893	34.320	-0.071	-0.071	0.000	0.000	0.000
114	A	148	GLY	0	0.010	0.016	34.881	0.002	0.002	0.000	0.000	0.000
115	A	149	ASP	-1	-0.717	-0.847	35.810	-0.059	-0.059	0.000	0.000	0.000
116	A	150	TYR	0	0.033	-0.008	36.659	-0.006	-0.006	0.000	0.000	0.000
117	A	151	LYS	1	0.936	0.955	36.141	0.045	0.045	0.000	0.000	0.000
118	A	152	GLN	0	0.061	0.038	33.453	-0.004	-0.004	0.000	0.000	0.000
119	A	153	ASN	0	-0.041	-0.003	31.888	-0.012	-0.012	0.000	0.000	0.000
120	A	154	ILE	0	0.034	0.022	31.319	-0.007	-0.007	0.000	0.000	0.000
121	A	155	ASN	0	-0.022	0.002	28.670	-0.003	-0.003	0.000	0.000	0.000
122	A	156	SER	0	-0.013	-0.026	27.456	-0.008	-0.008	0.000	0.000	0.000
123	A	157	PHE	0	-0.012	0.012	26.304	-0.014	-0.014	0.000	0.000	0.000
124	A	158	LYS	1	0.925	0.959	26.039	0.068	0.068	0.000	0.000	0.000
125	A	159	THR	0	0.005	0.024	22.455	-0.008	-0.008	0.000	0.000	0.000
126	A	160	ILE	0	-0.004	-0.001	21.866	-0.020	-0.020	0.000	0.000	0.000
127	A	161	ALA	0	0.019	0.010	21.218	-0.021	-0.021	0.000	0.000	0.000
128	A	162	LYS	1	0.963	0.997	19.435	0.127	0.127	0.000	0.000	0.000
129	A	163	ALA	0	-0.011	-0.014	17.615	-0.022	-0.022	0.000	0.000	0.000
130	A	164	LEU	0	0.004	0.010	16.307	-0.055	-0.055	0.000	0.000	0.000
131	A	165	ASN	0	-0.017	0.028	15.761	0.022	0.022	0.000	0.000	0.000
132	A	166	LYS	1	0.901	0.959	17.887	0.202	0.202	0.000	0.000	0.000
133	A	167	GLU	-1	-0.802	-0.877	21.464	-0.108	-0.108	0.000	0.000	0.000
134	A	168	LYS	1	0.953	0.962	23.389	0.087	0.087	0.000	0.000	0.000
135	A	169	GLU	-1	-0.801	-0.894	23.350	-0.124	-0.124	0.000	0.000	0.000
136	A	170	GLY	0	0.043	0.013	25.680	0.007	0.007	0.000	0.000	0.000
137	A	171	GLU	-1	-0.867	-0.906	27.391	-0.075	-0.075	0.000	0.000	0.000
138	A	172	LYS	1	0.925	0.967	29.404	0.078	0.078	0.000	0.000	0.000
139	A	173	ARG	1	0.819	0.901	30.261	0.084	0.084	0.000	0.000	0.000
140	A	174	LEU	0	-0.002	-0.009	30.614	0.004	0.004	0.000	0.000	0.000
141	A	175	ALA	0	0.027	0.032	33.320	0.005	0.005	0.000	0.000	0.000
142	A	176	GLU	-1	-0.831	-0.887	35.105	-0.064	-0.064	0.000	0.000	0.000
143	A	177	HIS	1	0.813	0.877	35.647	0.069	0.069	0.000	0.000	0.000
144	A	178	ASP	-1	-0.802	-0.905	37.134	-0.058	-0.058	0.000	0.000	0.000
145	A	179	LYS	1	0.914	0.959	39.293	0.045	0.045	0.000	0.000	0.000
146	A	180	LEU	0	-0.030	-0.013	40.640	0.003	0.003	0.000	0.000	0.000
147	A	181	ILE	0	0.016	0.004	40.517	0.002	0.002	0.000	0.000	0.000
148	A	182	ASN	0	-0.012	-0.021	42.676	0.004	0.004	0.000	0.000	0.000
149	A	183	LYS	1	0.896	0.965	45.054	0.044	0.044	0.000	0.000	0.000
150	A	184	TYR	0	0.017	0.006	43.606	0.002	0.002	0.000	0.000	0.000
151	A	185	LYS	1	0.843	0.923	47.301	0.038	0.038	0.000	0.000	0.000
152	A	186	ASP	-1	-0.835	-0.901	49.111	-0.031	-0.031	0.000	0.000	0.000
153	A	187	GLU	-1	-0.843	-0.890	51.003	-0.029	-0.029	0.000	0.000	0.000
154	A	188	ILE	0	-0.088	-0.030	49.184	0.001	0.001	0.000	0.000	0.000
155	A	189	LYS	1	0.971	0.980	53.428	0.026	0.026	0.000	0.000	0.000
156	A	190	PHE	0	-0.026	0.003	54.322	0.001	0.001	0.000	0.000	0.000
157	A	191	ASP	-1	-0.694	-0.814	57.174	-0.024	-0.024	0.000	0.000	0.000
158	A	192	ARG	1	0.856	0.923	51.350	0.032	0.032	0.000	0.000	0.000
159	A	193	ASN	0	-0.037	-0.017	56.972	-0.001	-0.001	0.000	0.000	0.000
160	A	194	GLN	0	-0.011	0.026	59.307	0.000	0.000	0.000	0.000	0.000
161	A	195	LYS	1	0.876	0.931	56.794	0.025	0.025	0.000	0.000	0.000
162	A	196	VAL	0	0.014	0.008	52.333	0.000	0.000	0.000	0.000	0.000
163	A	197	LEU	0	0.025	0.011	53.533	-0.001	-0.001	0.000	0.000	0.000
164	A	198	PRO	0	-0.020	0.011	48.889	0.000	0.000	0.000	0.000	0.000
165	A	199	ALA	0	0.021	-0.004	50.345	0.000	0.000	0.000	0.000	0.000
166	A	200	VAL	0	-0.013	0.017	47.142	-0.001	-0.001	0.000	0.000	0.000
167	A	201	VAL	0	0.018	-0.001	50.516	0.002	0.002	0.000	0.000	0.000
168	A	202	ALA	0	-0.027	-0.010	51.572	-0.002	-0.002	0.000	0.000	0.000
169	A	203	LYS	1	0.836	0.908	53.208	0.034	0.034	0.000	0.000	0.000
170	A	204	ALA	0	0.063	0.026	56.386	0.001	0.001	0.000	0.000	0.000
171	A	205	GLY	0	0.018	0.021	57.499	0.001	0.001	0.000	0.000	0.000
172	A	206	LEU	0	-0.036	-0.022	54.587	-0.001	-0.001	0.000	0.000	0.000
173	A	207	LEU	0	-0.038	0.003	48.171	0.001	0.001	0.000	0.000	0.000
174	A	208	ALA	0	0.014	-0.008	50.429	-0.002	-0.002	0.000	0.000	0.000
175	A	209	HIS	0	-0.003	0.005	44.324	-0.002	-0.002	0.000	0.000	0.000
176	A	210	PRO	0	0.064	0.041	46.594	0.001	0.001	0.000	0.000	0.000
177	A	211	ASN	0	-0.024	0.000	47.129	-0.004	-0.004	0.000	0.000	0.000
178	A	212	TYR	0	0.055	0.048	43.709	0.000	0.000	0.000	0.000	0.000
179	A	213	SER	0	-0.002	0.000	42.479	-0.003	-0.003	0.000	0.000	0.000
180	A	214	TYR	0	-0.020	-0.017	36.745	0.002	0.002	0.000	0.000	0.000
181	A	215	VAL	0	0.003	-0.013	41.169	0.001	0.001	0.000	0.000	0.000
182	A	216	GLY	0	0.024	0.032	44.292	0.002	0.002	0.000	0.000	0.000
183	A	217	GLN	0	0.027	0.010	40.088	-0.001	-0.001	0.000	0.000	0.000
184	A	218	PHE	0	0.020	-0.003	41.727	0.001	0.001	0.000	0.000	0.000
185	A	219	LEU	0	0.018	0.001	43.696	0.001	0.001	0.000	0.000	0.000
186	A	220	ASN	0	0.002	-0.008	46.112	0.004	0.004	0.000	0.000	0.000
187	A	221	GLU	-1	-0.833	-0.870	42.001	-0.045	-0.045	0.000	0.000	0.000
188	A	222	LEU	0	0.023	0.020	45.453	0.001	0.001	0.000	0.000	0.000
189	A	223	GLY	0	0.023	0.018	47.954	0.002	0.002	0.000	0.000	0.000
190	A	224	PHE	0	-0.024	-0.003	50.085	0.002	0.002	0.000	0.000	0.000
191	A	225	LYS	1	0.958	0.992	51.502	0.025	0.025	0.000	0.000	0.000
192	A	226	ASN	0	-0.004	-0.009	48.635	0.000	0.000	0.000	0.000	0.000
193	A	227	ALA	0	0.042	0.024	52.850	0.001	0.001	0.000	0.000	0.000
194	A	228	LEU	0	-0.015	-0.001	51.874	0.001	0.001	0.000	0.000	0.000
195	A	229	SER	0	0.013	-0.002	52.359	-0.002	-0.002	0.000	0.000	0.000
196	A	230	ASP	-1	-0.813	-0.908	50.277	-0.033	-0.033	0.000	0.000	0.000
197	A	231	ASP	-1	-0.919	-0.958	52.829	-0.024	-0.024	0.000	0.000	0.000
198	A	232	VAL	0	-0.045	-0.008	56.265	0.000	0.000	0.000	0.000	0.000
199	A	233	THR	0	0.036	0.014	50.587	0.000	0.000	0.000	0.000	0.000
200	A	234	LYS	1	1.011	1.030	53.779	0.026	0.026	0.000	0.000	0.000
201	A	235	GLY	0	0.023	0.031	54.817	0.000	0.000	0.000	0.000	0.000
202	A	236	LEU	0	0.000	0.013	55.764	0.001	0.001	0.000	0.000	0.000
203	A	237	SER	0	0.054	0.011	52.839	-0.001	-0.001	0.000	0.000	0.000
204	A	238	LYS	1	0.911	0.981	53.329	0.022	0.022	0.000	0.000	0.000
205	A	239	TYR	0	-0.004	-0.005	55.011	0.000	0.000	0.000	0.000	0.000
206	A	240	LEU	0	-0.053	-0.009	48.670	-0.001	-0.001	0.000	0.000	0.000
207	A	241	LYN	0	0.026	0.000	49.079	0.001	0.001	0.000	0.000	0.000
208	A	242	GLY	0	0.039	0.024	45.008	-0.002	-0.002	0.000	0.000	0.000
209	A	243	PRO	0	-0.012	0.006	42.451	0.002	0.002	0.000	0.000	0.000
210	A	244	TYR	0	0.001	0.016	42.534	0.000	0.000	0.000	0.000	0.000
211	A	245	LEU	0	0.042	0.021	47.955	0.001	0.001	0.000	0.000	0.000
212	A	246	GLN	0	-0.024	-0.024	51.707	-0.002	-0.002	0.000	0.000	0.000
213	A	247	LEU	0	0.007	-0.002	54.144	0.001	0.001	0.000	0.000	0.000
214	A	248	ASP	-1	-0.711	-0.836	57.236	-0.026	-0.026	0.000	0.000	0.000
215	A	249	THR	0	-0.016	-0.026	60.393	0.000	0.000	0.000	0.000	0.000
216	A	250	GLU	-1	-0.904	-0.938	63.088	-0.022	-0.022	0.000	0.000	0.000
217	A	251	HIS	1	0.809	0.883	60.257	0.025	0.025	0.000	0.000	0.000
218	A	252	LEU	0	-0.017	-0.009	57.630	0.000	0.000	0.000	0.000	0.000
219	A	253	ALA	0	-0.032	-0.012	61.280	0.000	0.000	0.000	0.000	0.000
220	A	254	ASP	-1	-0.900	-0.927	63.541	-0.021	-0.021	0.000	0.000	0.000
221	A	255	LEU	0	-0.045	-0.006	57.099	0.000	0.000	0.000	0.000	0.000
222	A	256	ASN	0	-0.006	0.000	61.668	0.000	0.000	0.000	0.000	0.000
223	A	257	PRO	0	0.001	0.020	58.319	0.000	0.000	0.000	0.000	0.000
224	A	258	GLU	-1	-0.729	-0.855	60.295	-0.024	-0.024	0.000	0.000	0.000
225	A	259	ARG	1	0.818	0.909	55.658	0.030	0.030	0.000	0.000	0.000
226	A	260	MET	0	-0.033	-0.017	55.718	-0.001	-0.001	0.000	0.000	0.000
227	A	261	ILE	0	0.012	0.013	50.146	0.000	0.000	0.000	0.000	0.000
228	A	262	ILE	0	0.006	0.004	52.032	-0.001	-0.001	0.000	0.000	0.000
229	A	263	MET	0	0.003	0.016	46.702	-0.001	-0.001	0.000	0.000	0.000
230	A	264	THR	0	-0.019	-0.032	49.497	0.000	0.000	0.000	0.000	0.000
231	A	265	ASP	-1	-0.705	-0.808	46.390	-0.051	-0.051	0.000	0.000	0.000
232	A	266	HIS	0	-0.026	-0.023	46.073	0.002	0.002	0.000	0.000	0.000
233	A	267	ALA	0	0.031	0.039	49.139	0.001	0.001	0.000	0.000	0.000
234	A	268	LYS	1	0.861	0.939	51.259	0.036	0.036	0.000	0.000	0.000
235	A	269	LYS	1	0.903	0.940	54.188	0.029	0.029	0.000	0.000	0.000
236	A	270	ASP	-1	-0.783	-0.886	57.084	-0.031	-0.031	0.000	0.000	0.000
237	A	271	SER	0	0.040	0.049	55.244	0.001	0.001	0.000	0.000	0.000
238	A	272	ALA	0	0.080	0.025	57.341	0.001	0.001	0.000	0.000	0.000
239	A	273	GLU	-1	-0.900	-0.958	54.585	-0.033	-0.033	0.000	0.000	0.000
240	A	274	PHE	0	-0.006	0.013	56.703	0.001	0.001	0.000	0.000	0.000
241	A	275	LYS	1	0.897	0.941	58.690	0.029	0.029	0.000	0.000	0.000
242	A	276	LYS	1	0.972	0.995	61.945	0.026	0.026	0.000	0.000	0.000
243	A	277	LEU	0	-0.049	-0.017	58.621	0.001	0.001	0.000	0.000	0.000
244	A	278	GLN	0	0.071	0.035	61.250	0.000	0.000	0.000	0.000	0.000
245	A	279	GLU	-1	-0.938	-0.941	64.351	-0.023	-0.023	0.000	0.000	0.000
246	A	280	ASP	-1	-0.807	-0.902	65.553	-0.022	-0.022	0.000	0.000	0.000
247	A	281	ALA	0	0.028	0.001	67.460	0.000	0.000	0.000	0.000	0.000
248	A	282	THR	0	0.052	0.030	66.318	0.001	0.001	0.000	0.000	0.000
249	A	283	TRP	0	0.050	0.021	58.872	0.000	0.000	0.000	0.000	0.000
250	A	284	LYS	1	0.934	0.978	65.512	0.021	0.021	0.000	0.000	0.000
251	A	285	LYS	1	0.903	0.974	68.199	0.019	0.019	0.000	0.000	0.000
252	A	286	LEU	0	0.021	0.039	62.202	0.000	0.000	0.000	0.000	0.000
253	A	287	ASN	0	0.036	0.015	64.639	-0.001	-0.001	0.000	0.000	0.000
254	A	288	ALA	0	0.033	0.018	60.668	0.000	0.000	0.000	0.000	0.000
255	A	289	VAL	0	-0.043	-0.013	62.744	0.000	0.000	0.000	0.000	0.000
256	A	290	LYS	1	0.814	0.899	64.337	0.020	0.020	0.000	0.000	0.000
257	A	291	ASN	0	-0.020	0.000	65.443	0.001	0.001	0.000	0.000	0.000
258	A	292	ASN	0	0.041	0.037	63.295	-0.001	-0.001	0.000	0.000	0.000
259	A	293	ARG	1	0.887	0.946	60.063	0.024	0.024	0.000	0.000	0.000
260	A	294	VAL	0	0.030	0.023	57.800	-0.001	-0.001	0.000	0.000	0.000
261	A	295	ASP	-1	-0.735	-0.833	54.696	-0.031	-0.031	0.000	0.000	0.000
262	A	296	ILE	0	-0.057	-0.025	53.189	-0.001	-0.001	0.000	0.000	0.000
263	A	297	VAL	0	0.036	0.028	48.533	0.000	0.000	0.000	0.000	0.000
264	A	298	ASP	-1	-0.753	-0.881	44.979	-0.052	-0.052	0.000	0.000	0.000
265	A	299	ARG	1	0.868	0.921	44.565	0.047	0.047	0.000	0.000	0.000
266	A	300	ASP	-1	-0.778	-0.846	41.405	-0.062	-0.062	0.000	0.000	0.000
267	A	301	VAL	0	-0.032	-0.001	40.743	-0.004	-0.004	0.000	0.000	0.000
268	A	302	TRP	0	0.054	-0.004	41.356	-0.003	-0.003	0.000	0.000	0.000
269	A	303	ALA	0	-0.023	-0.001	42.402	-0.001	-0.001	0.000	0.000	0.000
270	A	304	ARG	1	0.789	0.877	38.715	0.055	0.055	0.000	0.000	0.000
271	A	305	SER	0	-0.036	-0.018	36.685	-0.006	-0.006	0.000	0.000	0.000
272	A	306	ARG	1	0.851	0.927	34.671	0.072	0.072	0.000	0.000	0.000
273	A	307	GLY	0	0.042	0.034	33.981	-0.005	-0.005	0.000	0.000	0.000
274	A	308	LEU	0	-0.010	-0.007	31.789	0.006	0.006	0.000	0.000	0.000
275	A	309	ILE	0	0.018	0.011	35.153	0.005	0.005	0.000	0.000	0.000
276	A	310	SER	0	0.021	-0.032	37.344	0.003	0.003	0.000	0.000	0.000
277	A	311	SER	0	0.026	0.001	37.989	0.004	0.004	0.000	0.000	0.000
278	A	312	GLU	-1	-0.766	-0.860	37.665	-0.063	-0.063	0.000	0.000	0.000
279	A	313	GLU	-1	-0.808	-0.859	41.339	-0.050	-0.050	0.000	0.000	0.000
280	A	314	MET	0	-0.039	0.025	42.539	0.002	0.002	0.000	0.000	0.000
281	A	315	ALA	0	0.015	0.006	44.544	0.003	0.003	0.000	0.000	0.000
282	A	316	LYS	1	0.866	0.936	45.776	0.048	0.048	0.000	0.000	0.000
283	A	317	GLU	-1	-0.655	-0.776	47.500	-0.041	-0.041	0.000	0.000	0.000
284	A	318	LEU	0	-0.029	-0.014	48.567	0.002	0.002	0.000	0.000	0.000
285	A	319	VAL	0	-0.003	0.011	49.944	0.002	0.002	0.000	0.000	0.000
286	A	320	GLU	-1	-0.811	-0.869	50.537	-0.038	-0.038	0.000	0.000	0.000
287	A	321	LEU	0	-0.027	-0.013	52.755	0.002	0.002	0.000	0.000	0.000
288	A	322	SER	0	-0.062	-0.036	55.097	0.002	0.002	0.000	0.000	0.000
289	A	323	LYS	1	0.858	0.902	54.342	0.032	0.032	0.000	0.000	0.000
290	A	324	LYS	1	0.780	0.930	57.601	0.030	0.030	0.000	0.000	0.000
291	A	325	GLU	-1	-0.933	-0.972	60.323	-0.022	-0.022	0.000	0.000	0.000
292	A	326	NME	0	-0.021	0.006	64.101	0.000	0.000	0.000	0.000	0.000
293	A	1	CL-	-1	-0.855	-0.877	38.696	-0.070	-0.070	0.000	0.000	0.000
294	A	329	HOH	0	-0.031	-0.021	34.348	0.002	0.002	0.000	0.000	0.000
295	A	330	HOH	0	0.000	-0.005	34.083	-0.002	-0.002	0.000	0.000	0.000
296	A	331	HOH	0	-0.035	-0.026	21.842	-0.001	-0.001	0.000	0.000	0.000
297	A	332	HOH	0	-0.013	-0.025	55.425	-0.001	-0.001	0.000	0.000	0.000
298	A	333	HOH	0	-0.007	-0.006	32.627	0.000	0.000	0.000	0.000	0.000
299	A	334	HOH	0	-0.013	-0.020	35.166	0.002	0.002	0.000	0.000	0.000
300	A	335	HOH	0	-0.013	-0.004	27.267	-0.002	-0.002	0.000	0.000	0.000
301	A	336	HOH	0	0.014	-0.003	36.442	-0.002	-0.002	0.000	0.000	0.000
302	A	337	HOH	0	-0.029	-0.016	55.578	0.000	0.000	0.000	0.000	0.000
303	A	338	HOH	0	-0.030	-0.030	11.772	-0.065	-0.065	0.000	0.000	0.000
304	A	339	HOH	0	-0.001	-0.014	20.534	-0.002	-0.002	0.000	0.000	0.000
305	A	340	HOH	0	0.003	-0.006	37.057	0.000	0.000	0.000	0.000	0.000
306	A	341	HOH	0	-0.003	-0.007	40.077	-0.002	-0.002	0.000	0.000	0.000
307	A	342	HOH	0	-0.001	-0.002	30.524	-0.002	-0.002	0.000	0.000	0.000
308	A	343	HOH	0	-0.016	-0.017	31.546	0.001	0.001	0.000	0.000	0.000
309	A	344	HOH	0	0.011	0.005	34.033	0.000	0.000	0.000	0.000	0.000
310	A	345	HOH	0	0.027	0.015	32.987	0.001	0.001	0.000	0.000	0.000
311	A	346	HOH	0	-0.026	-0.025	51.996	0.001	0.001	0.000	0.000	0.000
312	A	347	HOH	0	0.005	-0.014	62.175	0.000	0.000	0.000	0.000	0.000
313	A	348	HOH	0	-0.014	-0.003	37.917	-0.001	-0.001	0.000	0.000	0.000
314	A	349	HOH	0	-0.016	-0.002	39.224	-0.001	-0.001	0.000	0.000	0.000
315	A	350	HOH	0	-0.005	0.000	57.689	0.000	0.000	0.000	0.000	0.000
316	A	351	HOH	0	0.002	0.001	60.838	0.000	0.000	0.000	0.000	0.000
317	A	352	HOH	0	0.012	-0.003	50.496	0.000	0.000	0.000	0.000	0.000
318	A	353	HOH	0	-0.024	-0.017	59.657	0.000	0.000	0.000	0.000	0.000
319	A	354	HOH	0	-0.013	-0.010	32.717	0.002	0.002	0.000	0.000	0.000
320	A	355	HOH	0	-0.035	-0.027	32.599	0.000	0.000	0.000	0.000	0.000
321	A	356	HOH	0	-0.044	-0.042	21.249	0.007	0.007	0.000	0.000	0.000
322	A	357	HOH	0	0.010	0.004	35.081	0.002	0.002	0.000	0.000	0.000
323	A	358	HOH	0	-0.030	-0.037	24.810	0.000	0.000	0.000	0.000	0.000
324	A	359	HOH	0	0.038	0.028	71.845	0.000	0.000	0.000	0.000	0.000
325	A	360	HOH	0	0.012	0.014	42.517	0.001	0.001	0.000	0.000	0.000
326	A	361	HOH	0	0.041	0.032	56.001	0.000	0.000	0.000	0.000	0.000
327	A	362	HOH	0	0.011	0.002	42.734	0.000	0.000	0.000	0.000	0.000
328	A	363	HOH	0	-0.002	-0.008	13.532	0.011	0.011	0.000	0.000	0.000
329	A	367	HOH	0	-0.036	-0.026	38.640	0.001	0.001	0.000	0.000	0.000
330	A	368	HOH	0	-0.032	-0.022	55.897	0.000	0.000	0.000	0.000	0.000
331	A	369	HOH	0	-0.003	-0.005	33.218	0.000	0.000	0.000	0.000	0.000
332	A	370	HOH	0	-0.005	-0.010	56.959	0.000	0.000	0.000	0.000	0.000
333	A	371	HOH	0	-0.043	-0.028	26.950	0.003	0.003	0.000	0.000	0.000
334	A	372	HOH	0	-0.034	-0.027	16.142	0.013	0.013	0.000	0.000	0.000
335	A	373	HOH	0	0.013	0.003	31.104	-0.001	-0.001	0.000	0.000	0.000
336	A	374	HOH	0	-0.042	-0.027	30.447	0.001	0.001	0.000	0.000	0.000
337	A	375	HOH	0	0.014	0.008	38.828	0.000	0.000	0.000	0.000	0.000
338	A	376	HOH	0	-0.037	-0.041	48.161	0.000	0.000	0.000	0.000	0.000
339	A	378	HOH	0	0.038	0.021	30.090	-0.001	-0.001	0.000	0.000	0.000
340	A	379	HOH	0	-0.022	-0.013	60.602	0.000	0.000	0.000	0.000	0.000
341	A	381	HOH	0	-0.019	-0.010	38.333	0.000	0.000	0.000	0.000	0.000
342	A	382	HOH	0	-0.002	-0.009	22.690	-0.006	-0.006	0.000	0.000	0.000
343	A	383	HOH	0	-0.063	-0.046	24.720	0.001	0.001	0.000	0.000	0.000
344	A	385	HOH	0	0.005	0.007	19.877	0.008	0.008	0.000	0.000	0.000
345	A	386	HOH	0	-0.024	-0.032	26.470	0.001	0.001	0.000	0.000	0.000
346	A	387	HOH	0	-0.007	-0.012	44.934	0.001	0.001	0.000	0.000	0.000
347	A	388	HOH	0	0.035	0.020	55.068	0.000	0.000	0.000	0.000	0.000
348	A	389	HOH	0	-0.011	-0.013	60.182	0.000	0.000	0.000	0.000	0.000
349	A	390	HOH	0	0.050	0.038	22.523	-0.003	-0.003	0.000	0.000	0.000
350	A	391	HOH	0	-0.008	-0.007	30.862	0.001	0.001	0.000	0.000	0.000
351	A	392	HOH	0	-0.037	-0.030	45.782	0.001	0.001	0.000	0.000	0.000
352	A	393	HOH	0	0.018	0.009	56.468	0.000	0.000	0.000	0.000	0.000
353	A	394	HOH	0	-0.005	0.006	25.590	0.001	0.001	0.000	0.000	0.000
354	A	396	HOH	0	-0.022	-0.019	34.313	0.002	0.002	0.000	0.000	0.000
355	A	398	HOH	0	0.010	-0.001	31.293	0.002	0.002	0.000	0.000	0.000
356	A	399	HOH	0	-0.059	-0.043	19.533	-0.002	-0.002	0.000	0.000	0.000
357	A	400	HOH	0	-0.023	-0.028	36.956	0.002	0.002	0.000	0.000	0.000
358	A	401	HOH	0	-0.013	-0.019	50.515	-0.001	-0.001	0.000	0.000	0.000
359	A	402	HOH	0	-0.013	-0.007	37.964	0.002	0.002	0.000	0.000	0.000
360	A	403	HOH	0	-0.015	-0.023	14.193	0.011	0.011	0.000	0.000	0.000
361	A	404	HOH	0	-0.027	-0.025	51.021	0.001	0.001	0.000	0.000	0.000
362	A	405	HOH	0	-0.015	-0.022	49.816	0.000	0.000	0.000	0.000	0.000
363	A	406	HOH	0	-0.017	-0.024	34.793	0.001	0.001	0.000	0.000	0.000
364	A	407	HOH	0	-0.025	-0.016	25.285	0.001	0.001	0.000	0.000	0.000
365	A	408	HOH	0	0.047	0.023	31.045	0.000	0.000	0.000	0.000	0.000
366	A	410	HOH	0	-0.024	-0.023	53.763	0.000	0.000	0.000	0.000	0.000
367	A	411	HOH	0	0.005	0.003	27.960	0.000	0.000	0.000	0.000	0.000
368	A	412	HOH	0	-0.024	-0.014	60.140	0.000	0.000	0.000	0.000	0.000
369	A	413	HOH	0	0.033	0.018	17.971	-0.008	-0.008	0.000	0.000	0.000
370	A	414	HOH	0	-0.009	0.000	28.828	-0.002	-0.002	0.000	0.000	0.000
371	A	415	HOH	0	-0.031	-0.027	31.786	0.001	0.001	0.000	0.000	0.000
372	A	416	HOH	0	-0.028	-0.020	69.959	0.000	0.000	0.000	0.000	0.000
373	A	417	HOH	0	0.010	0.007	26.185	-0.003	-0.003	0.000	0.000	0.000
374	A	418	HOH	0	0.001	0.002	61.301	0.000	0.000	0.000	0.000	0.000
375	A	420	HOH	0	0.048	0.029	24.054	-0.002	-0.002	0.000	0.000	0.000
376	A	422	HOH	0	-0.022	-0.011	54.981	0.000	0.000	0.000	0.000	0.000
377	A	423	HOH	0	0.010	0.033	15.391	-0.010	-0.010	0.000	0.000	0.000
378	A	424	HOH	0	0.039	0.020	41.885	-0.001	-0.001	0.000	0.000	0.000
379	A	425	HOH	0	-0.073	-0.062	40.896	0.001	0.001	0.000	0.000	0.000
380	A	426	HOH	0	-0.038	-0.026	56.757	0.000	0.000	0.000	0.000	0.000
381	A	427	HOH	0	0.008	0.000	60.186	0.000	0.000	0.000	0.000	0.000
382	A	428	HOH	0	-0.023	-0.019	22.623	0.004	0.004	0.000	0.000	0.000
383	A	429	HOH	0	-0.050	-0.032	53.717	0.001	0.001	0.000	0.000	0.000
384	A	430	HOH	0	0.041	0.024	32.326	-0.001	-0.001	0.000	0.000	0.000
385	A	431	HOH	0	0.001	-0.014	19.100	0.004	0.004	0.000	0.000	0.000
386	A	432	HOH	0	-0.024	-0.024	55.421	0.000	0.000	0.000	0.000	0.000
387	A	433	HOH	0	0.003	-0.003	68.392	0.000	0.000	0.000	0.000	0.000
388	A	434	HOH	0	-0.023	-0.014	25.474	-0.003	-0.003	0.000	0.000	0.000
389	A	435	HOH	0	-0.027	-0.030	60.565	0.000	0.000	0.000	0.000	0.000
390	A	436	HOH	0	-0.008	-0.008	57.975	0.000	0.000	0.000	0.000	0.000
391	A	438	HOH	0	0.004	0.001	43.423	0.000	0.000	0.000	0.000	0.000
392	A	439	HOH	0	-0.008	-0.007	31.937	-0.001	-0.001	0.000	0.000	0.000
393	A	440	HOH	0	0.017	0.034	21.105	0.005	0.005	0.000	0.000	0.000
394	A	441	HOH	0	-0.033	-0.023	44.757	0.000	0.000	0.000	0.000	0.000
395	A	443	HOH	0	-0.059	-0.070	27.393	-0.002	-0.002	0.000	0.000	0.000
396	A	444	HOH	0	0.033	0.022	14.918	-0.017	-0.017	0.000	0.000	0.000
397	A	445	HOH	0	-0.022	-0.020	52.079	0.000	0.000	0.000	0.000	0.000
398	A	446	HOH	0	-0.027	-0.024	26.754	-0.001	-0.001	0.000	0.000	0.000
399	A	448	HOH	0	-0.013	-0.016	60.761	0.000	0.000	0.000	0.000	0.000
400	A	449	HOH	0	-0.024	-0.022	29.812	0.002	0.002	0.000	0.000	0.000
401	A	450	HOH	0	0.000	-0.002	49.673	-0.001	-0.001	0.000	0.000	0.000
402	A	451	HOH	0	0.039	0.061	32.411	0.003	0.003	0.000	0.000	0.000
403	A	452	HOH	0	-0.033	-0.023	34.568	0.000	0.000	0.000	0.000	0.000
404	A	454	HOH	0	0.010	0.003	63.761	0.000	0.000	0.000	0.000	0.000
405	A	455	HOH	0	-0.069	-0.061	18.079	-0.004	-0.004	0.000	0.000	0.000
406	A	456	HOH	0	-0.018	-0.015	34.945	-0.001	-0.001	0.000	0.000	0.000
407	A	457	HOH	0	0.007	0.013	53.929	0.000	0.000	0.000	0.000	0.000
408	A	458	HOH	0	-0.014	-0.015	49.789	0.001	0.001	0.000	0.000	0.000
409	A	459	HOH	0	-0.038	-0.023	39.894	0.001	0.001	0.000	0.000	0.000
410	A	461	HOH	0	-0.057	-0.051	26.148	-0.004	-0.004	0.000	0.000	0.000
411	A	462	HOH	0	-0.026	-0.023	27.611	-0.001	-0.001	0.000	0.000	0.000
412	A	463	HOH	0	0.026	0.013	54.008	0.000	0.000	0.000	0.000	0.000
413	A	465	HOH	0	0.005	0.003	46.378	0.000	0.000	0.000	0.000	0.000
414	A	466	HOH	0	0.043	0.026	73.440	0.000	0.000	0.000	0.000	0.000
415	A	469	HOH	0	0.004	0.003	11.781	0.031	0.031	0.000	0.000	0.000
416	A	472	HOH	0	0.002	0.002	54.648	0.001	0.001	0.000	0.000	0.000
417	A	473	HOH	0	-0.035	-0.026	39.939	-0.001	-0.001	0.000	0.000	0.000
418	A	474	HOH	0	-0.013	-0.006	30.137	-0.003	-0.003	0.000	0.000	0.000
419	A	475	HOH	0	0.025	0.010	62.111	0.000	0.000	0.000	0.000	0.000
420	A	476	HOH	0	0.010	-0.005	27.562	0.004	0.004	0.000	0.000	0.000
421	A	477	HOH	0	-0.073	-0.060	32.883	0.002	0.002	0.000	0.000	0.000
422	A	478	HOH	0	-0.013	-0.013	63.446	0.000	0.000	0.000	0.000	0.000
423	A	479	HOH	0	-0.031	-0.020	27.895	0.003	0.003	0.000	0.000	0.000
424	A	480	HOH	0	-0.030	-0.024	13.297	-0.042	-0.042	0.000	0.000	0.000
425	A	481	HOH	0	-0.025	-0.021	27.793	-0.003	-0.003	0.000	0.000	0.000
426	A	482	HOH	0	0.007	0.012	59.201	0.000	0.000	0.000	0.000	0.000
427	A	483	HOH	0	-0.052	-0.039	10.723	0.014	0.014	0.000	0.000	0.000
428	A	484	HOH	0	-0.104	-0.087	26.151	0.001	0.001	0.000	0.000	0.000
429	A	485	HOH	0	-0.031	-0.036	53.199	0.001	0.001	0.000	0.000	0.000
430	A	486	HOH	0	-0.052	-0.040	62.307	0.000	0.000	0.000	0.000	0.000
431	A	495	HOH	0	-0.018	-0.005	14.604	0.022	0.022	0.000	0.000	0.000
432	A	496	HOH	0	-0.032	-0.024	35.249	0.002	0.002	0.000	0.000	0.000
433	A	497	HOH	0	-0.043	-0.033	15.783	0.014	0.014	0.000	0.000	0.000
434	A	499	HOH	0	0.026	0.014	44.578	0.000	0.000	0.000	0.000	0.000
435	A	501	HOH	0	-0.029	-0.029	51.769	0.000	0.000	0.000	0.000	0.000
436	A	504	HOH	0	0.000	0.003	38.192	0.002	0.002	0.000	0.000	0.000
437	A	507	HOH	0	-0.013	-0.003	62.562	0.000	0.000	0.000	0.000	0.000
438	A	511	HOH	0	-0.026	-0.020	36.264	0.000	0.000	0.000	0.000	0.000
439	A	514	HOH	0	-0.019	-0.018	51.490	0.000	0.000	0.000	0.000	0.000
440	A	515	HOH	0	0.001	0.002	45.216	0.000	0.000	0.000	0.000	0.000
441	A	516	HOH	0	-0.032	-0.028	47.848	0.000	0.000	0.000	0.000	0.000
442	A	517	HOH	0	0.039	0.022	51.843	0.000	0.000	0.000	0.000	0.000
443	A	518	HOH	0	-0.030	-0.023	60.696	0.000	0.000	0.000	0.000	0.000
444	A	520	HOH	0	-0.007	-0.009	67.346	0.000	0.000	0.000	0.000	0.000
445	A	522	HOH	0	-0.002	-0.005	24.602	0.000	0.000	0.000	0.000	0.000
446	A	524	HOH	0	-0.015	0.004	58.617	0.000	0.000	0.000	0.000	0.000
447	A	525	HOH	0	0.044	0.040	60.415	0.000	0.000	0.000	0.000	0.000
448	A	529	HOH	0	0.038	0.030	50.743	0.001	0.001	0.000	0.000	0.000
449	A	530	HOH	0	-0.022	-0.007	50.887	0.000	0.000	0.000	0.000	0.000
450	A	531	HOH	0	-0.008	-0.014	58.569	0.000	0.000	0.000	0.000	0.000
451	A	532	HOH	0	-0.043	-0.036	46.141	-0.001	-0.001	0.000	0.000	0.000
452	A	534	HOH	0	0.058	0.039	61.748	0.000	0.000	0.000	0.000	0.000
453	A	536	HOH	0	0.037	0.035	26.664	0.000	0.000	0.000	0.000	0.000
454	A	537	HOH	0	-0.026	-0.016	57.262	0.000	0.000	0.000	0.000	0.000
455	A	538	HOH	0	-0.015	-0.018	38.785	0.000	0.000	0.000	0.000	0.000
456	A	539	HOH	0	-0.045	-0.036	47.417	-0.001	-0.001	0.000	0.000	0.000
457	A	541	HOH	0	-0.024	-0.025	46.414	0.000	0.000	0.000	0.000	0.000
458	A	542	HOH	0	-0.010	-0.027	60.349	0.000	0.000	0.000	0.000	0.000
459	A	543	HOH	0	0.001	-0.003	27.387	-0.003	-0.003	0.000	0.000	0.000
460	A	546	HOH	0	-0.030	-0.047	58.218	0.000	0.000	0.000	0.000	0.000
461	A	547	HOH	0	-0.037	-0.032	16.544	-0.006	-0.006	0.000	0.000	0.000
462	A	548	HOH	0	-0.046	-0.029	50.822	0.000	0.000	0.000	0.000	0.000
463	A	550	HOH	0	0.044	0.037	40.889	0.001	0.001	0.000	0.000	0.000
464	A	552	HOH	0	-0.053	-0.043	29.493	-0.003	-0.003	0.000	0.000	0.000
465	A	553	HOH	0	0.007	0.011	59.561	0.000	0.000	0.000	0.000	0.000
466	A	554	HOH	0	-0.007	-0.006	41.979	-0.001	-0.001	0.000	0.000	0.000
467	A	555	HOH	0	-0.077	-0.056	52.495	0.000	0.000	0.000	0.000	0.000
468	A	556	HOH	0	0.054	0.043	58.790	0.000	0.000	0.000	0.000	0.000
469	A	557	HOH	0	-0.033	-0.025	71.639	0.000	0.000	0.000	0.000	0.000
470	A	559	HOH	0	-0.030	-0.020	34.131	0.000	0.000	0.000	0.000	0.000
471	A	560	HOH	0	-0.021	-0.014	63.560	0.000	0.000	0.000	0.000	0.000
472	A	561	HOH	0	-0.044	-0.055	14.659	-0.026	-0.026	0.000	0.000	0.000
473	A	564	HOH	0	-0.022	-0.026	10.116	0.074	0.074	0.000	0.000	0.000
474	A	565	HOH	0	-0.001	-0.002	43.468	-0.001	-0.001	0.000	0.000	0.000
475	A	567	HOH	0	-0.026	-0.029	26.975	-0.004	-0.004	0.000	0.000	0.000
476	A	568	HOH	0	-0.057	-0.050	61.117	0.000	0.000	0.000	0.000	0.000
477	A	570	HOH	0	0.007	0.001	39.270	0.002	0.002	0.000	0.000	0.000
478	A	572	HOH	0	-0.038	-0.028	33.265	-0.002	-0.002	0.000	0.000	0.000
479	A	573	HOH	0	0.006	0.014	13.242	-0.024	-0.024	0.000	0.000	0.000
480	A	577	HOH	0	-0.026	-0.035	32.902	-0.002	-0.002	0.000	0.000	0.000
481	A	581	HOH	0	0.006	0.010	44.739	-0.001	-0.001	0.000	0.000	0.000
482	A	582	HOH	0	-0.063	-0.034	30.493	0.003	0.003	0.000	0.000	0.000
483	A	583	HOH	0	-0.014	-0.022	38.555	0.001	0.001	0.000	0.000	0.000
484	A	584	HOH	0	-0.024	-0.014	39.677	0.001	0.001	0.000	0.000	0.000
485	A	585	HOH	0	-0.054	-0.048	23.918	0.003	0.003	0.000	0.000	0.000
486	A	586	HOH	0	-0.020	-0.019	58.312	0.000	0.000	0.000	0.000	0.000
487	A	587	HOH	0	0.013	-0.006	40.424	0.001	0.001	0.000	0.000	0.000
488	A	588	HOH	0	-0.044	-0.036	40.698	0.000	0.000	0.000	0.000	0.000
489	A	591	HOH	0	0.029	0.029	11.128	0.028	0.028	0.000	0.000	0.000
490	A	592	HOH	0	0.017	0.017	48.088	0.001	0.001	0.000	0.000	0.000
491	A	593	HOH	0	-0.055	-0.041	28.379	-0.001	-0.001	0.000	0.000	0.000
492	A	595	HOH	0	-0.014	-0.023	42.985	0.001	0.001	0.000	0.000	0.000
493	A	600	HOH	0	0.019	0.010	57.768	0.001	0.001	0.000	0.000	0.000
494	A	601	HOH	0	-0.027	-0.018	63.172	0.000	0.000	0.000	0.000	0.000
495	A	604	HOH	0	-0.009	-0.001	43.939	0.001	0.001	0.000	0.000	0.000
496	A	605	HOH	0	-0.010	-0.019	43.373	0.000	0.000	0.000	0.000	0.000
497	A	606	HOH	0	0.043	0.031	52.442	0.001	0.001	0.000	0.000	0.000
498	A	608	HOH	0	-0.036	-0.021	28.970	0.002	0.002	0.000	0.000	0.000
499	A	609	HOH	0	-0.040	-0.029	53.548	0.000	0.000	0.000	0.000	0.000
500	A	610	HOH	0	0.004	0.005	36.174	-0.001	-0.001	0.000	0.000	0.000
501	A	611	HOH	0	-0.070	-0.061	20.259	0.001	0.001	0.000	0.000	0.000
502	A	612	HOH	0	-0.053	-0.042	34.777	0.000	0.000	0.000	0.000	0.000
503	A	615	HOH	0	-0.036	-0.020	60.982	0.000	0.000	0.000	0.000	0.000
504	A	617	HOH	0	-0.043	0.009	40.408	0.000	0.000	0.000	0.000	0.000
505	A	618	HOH	0	-0.004	-0.021	51.785	0.001	0.001	0.000	0.000	0.000
506	A	619	HOH	0	-0.059	-0.039	50.495	0.000	0.000	0.000	0.000	0.000
507	A	620	HOH	0	0.017	-0.002	46.172	0.000	0.000	0.000	0.000	0.000
508	A	621	HOH	0	-0.045	-0.032	30.416	0.002	0.002	0.000	0.000	0.000
509	A	626	HOH	0	-0.043	-0.027	49.765	0.000	0.000	0.000	0.000	0.000
510	A	627	HOH	0	-0.006	-0.012	44.620	-0.001	-0.001	0.000	0.000	0.000
511	A	628	HOH	0	0.042	0.031	25.498	-0.001	-0.001	0.000	0.000	0.000
512	A	629	HOH	0	-0.050	-0.060	40.940	0.001	0.001	0.000	0.000	0.000
513	A	631	HOH	0	-0.030	-0.018	59.543	0.000	0.000	0.000	0.000	0.000
514	A	632	HOH	0	-0.001	0.001	43.937	-0.001	-0.001	0.000	0.000	0.000
515	A	633	HOH	0	-0.024	-0.021	36.034	0.001	0.001	0.000	0.000	0.000
516	A	638	HOH	0	-0.030	-0.020	25.220	0.001	0.001	0.000	0.000	0.000
517	A	639	HOH	0	-0.021	-0.023	45.980	0.000	0.000	0.000	0.000	0.000
518	A	640	HOH	0	-0.069	-0.057	17.178	0.014	0.014	0.000	0.000	0.000
519	A	641	HOH	0	-0.015	-0.005	65.294	0.000	0.000	0.000	0.000	0.000
520	A	643	HOH	0	0.013	0.011	39.935	-0.001	-0.001	0.000	0.000	0.000
521	A	644	HOH	0	0.019	0.004	39.277	0.002	0.002	0.000	0.000	0.000
522	A	646	HOH	0	-0.053	-0.043	55.668	-0.001	-0.001	0.000	0.000	0.000
523	A	647	HOH	0	-0.045	-0.029	60.664	0.000	0.000	0.000	0.000	0.000
524	A	653	HOH	0	0.013	0.033	40.361	0.000	0.000	0.000	0.000	0.000
525	A	656	HOH	0	-0.027	-0.024	63.922	0.000	0.000	0.000	0.000	0.000
526	A	657	HOH	0	0.025	0.006	60.132	0.000	0.000	0.000	0.000	0.000
527	A	658	HOH	0	-0.014	-0.017	6.453	-0.093	-0.093	0.000	0.000	0.000
528	A	659	HOH	0	-0.054	-0.045	50.917	-0.001	-0.001	0.000	0.000	0.000
529	A	660	HOH	0	-0.037	-0.035	69.068	0.000	0.000	0.000	0.000	0.000
530	A	662	HOH	0	-0.032	-0.037	39.463	0.000	0.000	0.000	0.000	0.000
531	A	664	HOH	0	0.012	0.012	34.830	-0.001	-0.001	0.000	0.000	0.000
532	A	667	HOH	0	-0.050	-0.047	49.791	0.000	0.000	0.000	0.000	0.000
533	A	668	HOH	0	-0.036	-0.032	60.694	0.000	0.000	0.000	0.000	0.000
534	A	671	HOH	0	-0.053	-0.042	32.001	0.002	0.002	0.000	0.000	0.000
535	A	673	HOH	0	-0.026	-0.020	46.916	0.000	0.000	0.000	0.000	0.000
536	A	674	HOH	0	0.030	0.016	34.532	0.000	0.000	0.000	0.000	0.000
537	A	675	HOH	0	-0.003	-0.005	32.623	-0.002	-0.002	0.000	0.000	0.000
538	A	678	HOH	0	-0.036	-0.048	60.102	0.000	0.000	0.000	0.000	0.000
539	A	680	HOH	0	-0.055	-0.055	38.580	0.000	0.000	0.000	0.000	0.000
540	A	681	HOH	0	0.026	0.027	45.854	0.000	0.000	0.000	0.000	0.000
541	A	682	HOH	0	-0.031	-0.015	7.130	0.111	0.111	0.000	0.000	0.000
542	A	686	HOH	0	0.022	0.045	19.816	-0.011	-0.011	0.000	0.000	0.000
543	A	687	HOH	0	0.042	0.031	61.957	0.000	0.000	0.000	0.000	0.000
544	A	688	HOH	0	-0.021	-0.018	39.613	0.001	0.001	0.000	0.000	0.000
545	A	689	HOH	0	-0.023	-0.016	20.699	0.005	0.005	0.000	0.000	0.000
546	A	690	HOH	0	0.004	-0.001	60.868	0.000	0.000	0.000	0.000	0.000
547	A	692	HOH	0	0.026	0.012	75.110	0.000	0.000	0.000	0.000	0.000
548	A	693	HOH	0	-0.053	-0.036	29.096	0.003	0.003	0.000	0.000	0.000
549	A	694	HOH	0	-0.026	-0.016	18.340	0.008	0.008	0.000	0.000	0.000
550	A	695	HOH	0	-0.035	-0.024	14.861	0.020	0.020	0.000	0.000	0.000
551	A	696	HOH	0	-0.030	-0.021	67.009	0.000	0.000	0.000	0.000	0.000
552	A	697	HOH	0	-0.012	-0.007	16.546	0.011	0.011	0.000	0.000	0.000
553	A	698	HOH	0	-0.014	-0.004	41.232	0.001	0.001	0.000	0.000	0.000
554	A	701	HOH	0	0.020	0.018	43.454	0.001	0.001	0.000	0.000	0.000
555	A	702	HOH	0	0.049	0.039	62.935	0.000	0.000	0.000	0.000	0.000
556	A	703	HOH	0	-0.039	-0.017	63.434	0.000	0.000	0.000	0.000	0.000
557	A	704	HOH	0	0.040	0.023	43.410	0.001	0.001	0.000	0.000	0.000
558	A	706	HOH	0	-0.006	-0.009	60.696	0.000	0.000	0.000	0.000	0.000
559	A	707	HOH	0	-0.053	-0.071	24.154	-0.004	-0.004	0.000	0.000	0.000
560	A	708	HOH	0	-0.020	0.000	56.688	0.000	0.000	0.000	0.000	0.000
561	A	710	HOH	0	0.042	0.038	39.497	0.002	0.002	0.000	0.000	0.000
562	A	711	HOH	0	-0.019	-0.013	10.405	0.043	0.043	0.000	0.000	0.000
563	A	712	HOH	0	-0.040	-0.028	40.986	0.001	0.001	0.000	0.000	0.000
564	A	719	HOH	0	-0.033	-0.021	39.633	0.001	0.001	0.000	0.000	0.000
565	A	720	HOH	0	-0.067	-0.046	43.040	0.000	0.000	0.000	0.000	0.000
566	A	721	HOH	0	-0.032	-0.025	34.839	0.000	0.000	0.000	0.000	0.000
567	A	723	HOH	0	-0.043	-0.041	48.218	0.000	0.000	0.000	0.000	0.000
568	A	724	HOH	0	0.011	0.001	64.817	0.000	0.000	0.000	0.000	0.000
569	A	727	HOH	0	-0.046	-0.041	60.526	0.000	0.000	0.000	0.000	0.000
570	A	729	HOH	0	0.045	0.031	30.139	0.000	0.000	0.000	0.000	0.000
571	A	732	HOH	0	-0.081	-0.073	48.256	0.000	0.000	0.000	0.000	0.000
572	A	733	HOH	0	-0.005	0.004	26.290	-0.004	-0.004	0.000	0.000	0.000
573	A	735	HOH	0	0.010	0.015	55.689	0.000	0.000	0.000	0.000	0.000
574	A	737	HOH	0	0.010	0.026	29.523	0.001	0.001	0.000	0.000	0.000
575	A	738	HOH	0	0.046	0.035	11.303	0.007	0.007	0.000	0.000	0.000
576	A	739	HOH	0	-0.006	-0.010	34.493	-0.001	-0.001	0.000	0.000	0.000
577	A	747	HOH	0	0.017	0.019	56.884	0.000	0.000	0.000	0.000	0.000
578	A	750	HOH	0	-0.065	-0.057	30.872	0.001	0.001	0.000	0.000	0.000
579	A	751	HOH	0	0.014	0.006	59.263	0.000	0.000	0.000	0.000	0.000
580	A	756	HOH	0	0.010	-0.017	70.222	0.000	0.000	0.000	0.000	0.000
581	A	759	HOH	0	-0.021	-0.012	71.105	0.000	0.000	0.000	0.000	0.000
582	A	760	HOH	0	-0.039	-0.027	66.417	0.000	0.000	0.000	0.000	0.000
583	A	761	HOH	0	-0.053	-0.047	62.914	0.000	0.000	0.000	0.000	0.000
584	A	762	HOH	0	-0.108	-0.094	32.640	0.000	0.000	0.000	0.000	0.000
585	A	763	HOH	0	0.028	0.017	32.998	-0.001	-0.001	0.000	0.000	0.000
586	A	764	HOH	0	-0.011	-0.007	43.040	0.000	0.000	0.000	0.000	0.000
587	A	766	HOH	0	0.029	0.019	36.592	-0.002	-0.002	0.000	0.000	0.000
588	A	769	HOH	0	0.040	0.026	63.289	0.000	0.000	0.000	0.000	0.000
589	A	772	HOH	0	-0.048	-0.043	60.033	0.000	0.000	0.000	0.000	0.000
590	A	774	HOH	0	-0.030	-0.007	29.128	0.003	0.003	0.000	0.000	0.000
591	A	775	HOH	0	0.025	0.041	59.654	0.000	0.000	0.000	0.000	0.000
592	A	777	HOH	0	0.057	0.038	56.208	-0.001	-0.001	0.000	0.000	0.000
593	A	779	HOH	0	0.044	0.031	30.487	0.002	0.002	0.000	0.000	0.000
594	A	780	HOH	0	-0.056	-0.050	7.166	0.141	0.141	0.000	0.000	0.000
595	A	782	HOH	0	-0.055	-0.039	49.065	0.000	0.000	0.000	0.000	0.000
596	A	785	HOH	0	-0.014	-0.011	60.609	0.000	0.000	0.000	0.000	0.000
597	A	786	HOH	0	0.019	0.013	64.182	0.000	0.000	0.000	0.000	0.000
598	A	788	HOH	0	-0.037	-0.039	66.167	0.000	0.000	0.000	0.000	0.000
599	A	791	HOH	0	0.024	0.016	46.946	0.000	0.000	0.000	0.000	0.000
600	A	795	HOH	0	-0.034	-0.033	13.384	0.020	0.020	0.000	0.000	0.000
601	A	797	HOH	0	-0.027	-0.013	33.244	0.002	0.002	0.000	0.000	0.000
602	A	799	HOH	0	-0.085	-0.096	40.219	-0.001	-0.001	0.000	0.000	0.000
603	A	801	HOH	0	0.013	0.005	45.097	0.000	0.000	0.000	0.000	0.000
604	A	802	HOH	0	0.024	0.016	8.854	-0.080	-0.080	0.000	0.000	0.000
605	A	803	HOH	0	0.036	0.023	29.205	-0.001	-0.001	0.000	0.000	0.000
606	A	805	HOH	0	-0.039	-0.024	70.070	0.000	0.000	0.000	0.000	0.000
607	A	808	HOH	0	-0.014	-0.006	46.421	0.001	0.001	0.000	0.000	0.000
608	A	812	HOH	0	0.015	0.010	30.594	-0.002	-0.002	0.000	0.000	0.000
609	A	817	HOH	0	0.006	0.012	18.395	0.010	0.010	0.000	0.000	0.000
610	A	818	HOH	0	-0.016	-0.013	13.006	0.028	0.028	0.000	0.000	0.000
611	A	819	HOH	0	0.005	0.000	45.219	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:35:ACE)