FMO DATABASE

FMODB ID: XRYK8

Calculation Name: 3BB7-A-Xray32

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BB7

Chain ID: A

ChEMBL ID:

UniProt ID: A9J7N5

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	561
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5816807.861265
FMO2-HF: Nuclear repulsion	5676887.84566
FMO2-HF: Total energy	-139920.015606
FMO2-MP2: Total energy	-140321.900802

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:39:ALA)

Summations of interaction energy for fragment #1(A:39:ALA)

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.
-5.34	-2.577	-0.015	-1.265	-1.483	0.004

Interaction energy analysis for fragmet #1(A:39:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.010

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	41	GLN	0	0.024	0.029	3.316	0.172	2.383	-0.016	-0.994	-1.201	0.005
4	A	42	LEU	0	0.052	0.025	6.159	0.068	0.068	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.814	0.893	7.341	1.542	1.542	0.000	0.000	0.000	0.000
6	A	44	GLU	-1	-0.886	-0.938	12.673	-0.374	-0.374	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.065	-0.027	15.905	0.011	0.011	0.000	0.000	0.000	0.000
8	A	46	LYS	1	0.867	0.926	18.568	0.335	0.335	0.000	0.000	0.000	0.000
9	A	47	GLN	0	0.022	0.025	20.854	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	48	THR	0	-0.050	-0.014	22.894	0.017	0.017	0.000	0.000	0.000	0.000
11	A	49	HIS	0	0.006	-0.018	24.937	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.040	-0.018	26.304	0.000	0.000	0.000	0.000	0.000	0.000
13	A	51	TYR	0	0.022	0.009	22.433	0.003	0.003	0.000	0.000	0.000	0.000
14	A	52	THR	0	0.022	0.010	17.936	0.012	0.012	0.000	0.000	0.000	0.000
15	A	53	VAL	0	-0.036	-0.010	17.993	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	54	PHE	0	0.044	0.003	13.161	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	55	GLY	0	0.012	0.002	13.170	0.003	0.003	0.000	0.000	0.000	0.000
18	A	56	TYR	0	-0.010	-0.004	8.426	-0.110	-0.110	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.025	-0.006	4.606	0.376	0.413	-0.001	-0.015	-0.021	0.000
20	A	58	ASP	-1	-0.900	-0.928	3.852	-5.956	-5.551	0.001	-0.203	-0.203	-0.001
21	A	59	GLY	0	0.025	0.032	6.449	0.524	0.524	0.000	0.000	0.000	0.000
22	A	60	GLY	0	0.046	0.029	10.140	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	61	PHE	0	-0.049	-0.033	12.545	-0.109	-0.109	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.031	0.022	13.935	0.058	0.058	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.033	-0.011	15.532	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	64	ILE	0	0.011	0.008	14.946	0.017	0.017	0.000	0.000	0.000	0.000
27	A	65	SER	0	0.022	0.011	18.682	0.013	0.013	0.000	0.000	0.000	0.000
28	A	66	ALA	0	0.026	-0.012	20.092	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.789	-0.878	22.007	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.888	-0.925	24.688	-0.101	-0.101	0.000	0.000	0.000	0.000
31	A	69	LEU	0	-0.083	-0.016	26.272	0.008	0.008	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.039	0.019	25.159	0.004	0.004	0.000	0.000	0.000	0.000
33	A	71	PRO	0	-0.008	0.014	22.105	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	72	GLU	-1	-0.876	-0.914	16.077	-0.316	-0.316	0.000	0.000	0.000	0.000
35	A	73	LEU	0	-0.052	-0.019	14.893	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	74	LEU	0	0.013	-0.003	18.315	0.038	0.038	0.000	0.000	0.000	0.000
37	A	75	GLY	0	0.028	-0.002	19.190	0.033	0.033	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.055	-0.016	13.893	-0.050	-0.050	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.040	0.014	15.784	0.050	0.050	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.908	-0.946	13.578	-0.479	-0.479	0.000	0.000	0.000	0.000
41	A	79	SER	0	0.008	0.034	14.186	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	80	ASN	0	0.031	0.008	13.441	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	81	PHE	0	0.028	0.016	15.771	0.085	0.085	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.018	0.010	18.273	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.865	-0.925	21.413	-0.265	-0.265	0.000	0.000	0.000	0.000
46	A	84	THR	0	-0.046	-0.039	24.674	0.017	0.017	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.905	-0.969	27.025	-0.173	-0.173	0.000	0.000	0.000	0.000
48	A	86	ASN	0	-0.036	-0.010	26.315	0.026	0.026	0.000	0.000	0.000	0.000
49	A	87	PRO	0	0.093	0.043	29.674	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	88	SER	0	0.026	0.014	30.788	0.008	0.008	0.000	0.000	0.000	0.000
51	A	89	PHE	0	0.011	0.019	22.693	0.000	0.000	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.920	0.964	28.065	0.200	0.200	0.000	0.000	0.000	0.000
53	A	91	TRP	0	0.043	0.018	30.089	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	92	TRP	0	0.010	-0.003	22.720	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	93	LEU	0	-0.028	-0.012	24.167	0.000	0.000	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.916	0.974	27.982	0.144	0.144	0.000	0.000	0.000	0.000
57	A	95	ALA	0	0.039	0.027	31.014	0.008	0.008	0.000	0.000	0.000	0.000
58	A	96	ILE	0	0.022	0.008	25.360	0.008	0.008	0.000	0.000	0.000	0.000
59	A	97	ASP	-1	-0.816	-0.871	28.724	-0.152	-0.152	0.000	0.000	0.000	0.000
60	A	98	GLU	-1	-0.743	-0.845	29.959	-0.100	-0.100	0.000	0.000	0.000	0.000
61	A	99	VAL	0	-0.021	-0.004	29.690	0.008	0.008	0.000	0.000	0.000	0.000
62	A	100	ILE	0	0.073	0.041	25.681	0.008	0.008	0.000	0.000	0.000	0.000
63	A	101	THR	0	0.005	0.007	30.058	0.012	0.012	0.000	0.000	0.000	0.000
64	A	102	ASN	0	-0.071	-0.012	32.761	0.013	0.013	0.000	0.000	0.000	0.000
65	A	103	ALA	0	0.005	-0.001	31.395	0.008	0.008	0.000	0.000	0.000	0.000
66	A	104	VAL	0	0.031	0.020	30.185	0.009	0.009	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.838	0.914	33.058	0.090	0.090	0.000	0.000	0.000	0.000
68	A	106	SER	0	-0.052	-0.033	36.586	0.008	0.008	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.033	0.011	34.657	0.001	0.001	0.000	0.000	0.000	0.000
70	A	108	LYS	1	0.864	0.934	33.806	0.076	0.076	0.000	0.000	0.000	0.000
71	A	109	PRO	0	0.010	0.005	30.079	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.005	0.013	27.681	0.005	0.005	0.000	0.000	0.000	0.000
73	A	111	ASN	0	-0.124	-0.027	29.160	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.003	0.002	24.561	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	113	ILE	0	-0.046	-0.017	27.598	0.013	0.013	0.000	0.000	0.000	0.000
76	A	114	LYS	1	0.935	0.976	22.081	0.063	0.063	0.000	0.000	0.000	0.000
77	A	115	PRO	0	-0.015	0.016	26.018	0.007	0.007	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.781	-0.897	28.559	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	117	PRO	0	0.020	0.008	28.227	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	SER	0	-0.098	-0.051	30.584	0.004	0.004	0.000	0.000	0.000	0.000
81	A	119	LYS	1	0.854	0.940	33.725	0.037	0.037	0.000	0.000	0.000	0.000
82	A	120	TYR	0	-0.100	-0.090	31.424	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	121	ALA	0	0.030	0.028	29.403	0.006	0.006	0.000	0.000	0.000	0.000
84	A	122	ALA	0	0.011	-0.004	25.826	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	123	GLU	-1	-0.960	-0.987	21.535	-0.064	-0.064	0.000	0.000	0.000	0.000
86	A	124	VAL	0	-0.040	-0.010	25.486	0.011	0.011	0.000	0.000	0.000	0.000
87	A	125	SER	0	0.021	0.015	22.548	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.011	-0.001	22.650	0.004	0.004	0.000	0.000	0.000	0.000
89	A	127	LEU	0	0.042	0.039	24.695	0.005	0.005	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.049	0.001	27.895	0.009	0.009	0.000	0.000	0.000	0.000
91	A	129	THR	0	0.002	0.006	26.589	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	130	THR	0	-0.013	0.004	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	131	THR	0	-0.010	0.000	24.779	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	132	TRP	0	-0.019	-0.023	28.109	0.000	0.000	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.059	0.032	30.793	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	134	GLN	0	0.021	0.018	32.892	0.015	0.015	0.000	0.000	0.000	0.000
97	A	135	GLN	0	0.018	-0.020	34.832	0.017	0.017	0.000	0.000	0.000	0.000
98	A	136	MET	0	-0.071	0.003	37.187	0.005	0.005	0.000	0.000	0.000	0.000
99	A	137	PRO	0	0.049	0.027	35.565	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	138	TYR	0	0.080	0.040	32.410	0.005	0.005	0.000	0.000	0.000	0.000
101	A	139	ASN	0	0.045	0.009	38.554	0.005	0.005	0.000	0.000	0.000	0.000
102	A	140	LYS	1	0.836	0.924	41.394	0.075	0.075	0.000	0.000	0.000	0.000
103	A	141	LEU	0	-0.015	0.002	43.380	0.003	0.003	0.000	0.000	0.000	0.000
104	A	142	LEU	0	0.042	0.050	43.030	0.004	0.004	0.000	0.000	0.000	0.000
105	A	143	PRO	0	-0.003	0.006	46.768	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	144	LYS	1	0.858	0.950	44.541	0.079	0.079	0.000	0.000	0.000	0.000
107	A	145	THR	0	0.043	0.005	47.000	0.003	0.003	0.000	0.000	0.000	0.000
108	A	146	LYS	1	0.947	0.943	48.047	0.060	0.060	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.959	0.989	45.966	0.075	0.075	0.000	0.000	0.000	0.000
110	A	148	GLY	0	0.025	0.021	43.464	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	149	ARG	1	0.822	0.902	42.914	0.081	0.081	0.000	0.000	0.000	0.000
112	A	150	LEU	0	0.028	0.033	42.941	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	151	ILE	0	-0.008	0.005	37.885	0.000	0.000	0.000	0.000	0.000	0.000
114	A	152	THR	0	0.017	0.005	37.925	0.003	0.003	0.000	0.000	0.000	0.000
115	A	153	GLY	0	0.077	0.043	39.247	0.006	0.006	0.000	0.000	0.000	0.000
116	A	154	ALA	0	-0.006	-0.001	35.315	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	VAL	0	0.042	0.016	36.483	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	156	ALA	0	0.004	0.014	38.926	0.003	0.003	0.000	0.000	0.000	0.000
119	A	157	THR	0	-0.002	-0.016	33.562	0.004	0.004	0.000	0.000	0.000	0.000
120	A	158	ALA	0	-0.010	0.007	34.194	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.016	-0.012	35.209	0.004	0.004	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.016	-0.003	37.371	0.004	0.004	0.000	0.000	0.000	0.000
123	A	161	GLN	0	0.001	0.008	30.550	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.048	0.033	34.333	0.002	0.002	0.000	0.000	0.000	0.000
125	A	163	LEU	0	0.000	-0.008	35.831	0.005	0.005	0.000	0.000	0.000	0.000
126	A	164	ASN	0	-0.023	-0.034	33.859	0.010	0.010	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.060	-0.024	31.363	0.002	0.002	0.000	0.000	0.000	0.000
128	A	166	PHE	0	0.033	0.022	34.897	0.005	0.005	0.000	0.000	0.000	0.000
129	A	167	LYS	1	0.882	0.967	34.998	0.074	0.074	0.000	0.000	0.000	0.000
130	A	168	TYR	0	0.013	0.021	40.035	0.006	0.006	0.000	0.000	0.000	0.000
131	A	169	PRO	0	-0.005	0.002	42.478	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	VAL	0	0.040	-0.005	45.338	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.883	0.932	47.460	0.036	0.036	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.072	0.054	49.763	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ILE	0	-0.050	-0.010	50.397	0.003	0.003	0.000	0.000	0.000	0.000
136	A	174	GLY	0	0.057	0.025	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	175	SER	0	-0.072	-0.034	54.403	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	176	HIS	0	-0.010	-0.004	51.921	0.003	0.003	0.000	0.000	0.000	0.000
139	A	177	THR	0	0.023	0.024	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	178	VAL	0	-0.022	0.033	49.700	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	HIS	0	0.025	0.006	53.165	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	TYR	0	-0.012	0.033	48.906	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	181	PRO	0	-0.014	-0.023	51.815	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ALA	0	0.081	0.028	50.568	0.002	0.002	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.001	0.021	52.639	0.002	0.002	0.000	0.000	0.000	0.000
146	A	184	ASP	-1	-0.739	-0.831	55.526	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.049	0.030	57.586	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	186	SER	0	-0.058	-0.022	59.583	0.002	0.002	0.000	0.000	0.000	0.000
149	A	187	GLY	0	0.016	0.031	56.825	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	VAL	0	-0.032	-0.023	53.662	0.002	0.002	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.015	0.014	54.431	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	190	ILE	0	-0.034	-0.019	48.847	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	191	SER	0	-0.012	-0.028	52.254	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ALA	0	-0.012	0.000	49.754	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	193	ASP	-1	-0.819	-0.905	51.674	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	194	PHE	0	0.035	0.018	47.923	0.000	0.000	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.007	0.014	51.634	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ASN	0	-0.053	-0.010	54.383	0.003	0.003	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.009	0.006	48.135	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.033	-0.017	47.983	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	TYR	0	-0.034	-0.037	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	ASP	-1	-0.743	-0.844	43.484	-0.052	-0.052	0.000	0.000	0.000	0.000
163	A	201	TRP	0	0.033	0.002	39.385	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	202	ALA	0	-0.011	-0.002	38.884	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	203	ASN	0	-0.052	-0.028	38.969	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	204	MET	0	-0.054	-0.005	36.560	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	205	LYS	1	0.900	0.978	31.437	0.101	0.101	0.000	0.000	0.000	0.000
168	A	206	ASP	-1	-0.753	-0.845	28.498	-0.112	-0.112	0.000	0.000	0.000	0.000
169	A	207	ASN	0	0.044	0.054	26.069	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	208	TYR	0	-0.041	-0.029	29.608	0.010	0.010	0.000	0.000	0.000	0.000
171	A	209	SER	0	0.010	-0.007	27.753	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.022	0.022	30.026	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	211	ASN	0	-0.036	-0.008	30.820	0.005	0.005	0.000	0.000	0.000	0.000
174	A	212	TYR	0	0.037	0.028	33.373	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	THR	0	0.004	0.021	36.182	0.004	0.004	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.900	-0.970	39.883	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	215	ALA	0	0.031	0.020	42.753	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.720	-0.824	37.080	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	217	ALA	0	-0.028	0.001	39.190	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.010	-0.034	40.121	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	219	ALA	0	-0.014	0.028	40.484	0.001	0.001	0.000	0.000	0.000	0.000
182	A	220	VAL	0	0.076	0.028	36.350	0.001	0.001	0.000	0.000	0.000	0.000
183	A	221	ALA	0	-0.031	-0.007	39.660	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	222	THR	0	-0.033	-0.017	41.932	0.002	0.002	0.000	0.000	0.000	0.000
185	A	223	LEU	0	-0.009	0.014	38.916	0.002	0.002	0.000	0.000	0.000	0.000
186	A	224	MET	0	-0.033	0.000	35.876	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	LEU	0	0.024	0.025	41.367	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	HIS	0	-0.015	0.003	44.948	0.002	0.002	0.000	0.000	0.000	0.000
189	A	227	CYS	0	-0.021	-0.001	41.803	0.002	0.002	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.029	0.014	43.758	0.000	0.000	0.000	0.000	0.000	0.000
191	A	229	VAL	0	-0.050	-0.023	44.661	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	ALA	0	0.013	0.000	46.408	0.002	0.002	0.000	0.000	0.000	0.000
193	A	231	SER	0	-0.020	-0.011	44.286	0.001	0.001	0.000	0.000	0.000	0.000
194	A	232	GLU	-1	-0.756	-0.842	46.506	-0.056	-0.056	0.000	0.000	0.000	0.000
195	A	233	MET	0	-0.097	-0.007	41.747	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	234	GLN	0	0.042	0.027	46.328	0.004	0.004	0.000	0.000	0.000	0.000
197	A	235	TYR	0	-0.016	-0.017	43.965	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	236	GLY	0	0.089	0.029	44.559	0.004	0.004	0.000	0.000	0.000	0.000
199	A	237	GLY	0	-0.043	-0.016	43.755	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	238	PRO	0	-0.013	-0.004	39.305	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	239	ASN	0	-0.029	-0.007	39.128	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.880	-0.894	41.009	-0.090	-0.090	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.026	0.017	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.043	-0.032	40.814	0.007	0.007	0.000	0.000	0.000	0.000
205	A	243	GLY	0	0.021	0.009	41.336	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	244	ALA	0	0.023	-0.003	42.694	0.004	0.004	0.000	0.000	0.000	0.000
207	A	245	TYR	0	-0.015	-0.001	42.971	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	246	MET	0	0.001	-0.010	38.264	0.003	0.003	0.000	0.000	0.000	0.000
209	A	247	THR	0	0.000	0.000	43.474	0.003	0.003	0.000	0.000	0.000	0.000
210	A	248	ASP	-1	-0.702	-0.818	46.944	-0.057	-0.057	0.000	0.000	0.000	0.000
211	A	249	CYS	0	-0.028	0.008	42.269	0.001	0.001	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.016	0.008	44.858	0.002	0.002	0.000	0.000	0.000	0.000
213	A	251	ALA	0	-0.001	-0.004	45.810	0.003	0.003	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.063	0.026	48.254	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	LEU	0	-0.030	-0.024	42.034	0.002	0.002	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.816	0.904	46.566	0.051	0.051	0.000	0.000	0.000	0.000
217	A	255	THR	0	-0.053	-0.006	49.527	0.003	0.003	0.000	0.000	0.000	0.000
218	A	256	TYR	0	-0.004	0.000	49.491	0.003	0.003	0.000	0.000	0.000	0.000
219	A	257	PHE	0	0.007	-0.011	45.212	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.028	0.038	47.993	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	PHE	0	-0.020	-0.011	42.546	0.002	0.002	0.000	0.000	0.000	0.000
222	A	260	THR	0	0.021	0.003	47.103	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.750	-0.824	45.696	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.011	0.022	44.433	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.847	-0.885	44.168	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.064	-0.041	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	265	ILE	0	-0.058	-0.016	39.932	0.004	0.004	0.000	0.000	0.000	0.000
228	A	266	THR	0	0.024	-0.025	41.376	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.823	0.880	32.258	0.102	0.102	0.000	0.000	0.000	0.000
230	A	268	ALA	0	0.025	0.010	39.693	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.080	-0.050	42.128	0.004	0.004	0.000	0.000	0.000	0.000
232	A	270	TYR	0	-0.051	-0.024	39.867	0.005	0.005	0.000	0.000	0.000	0.000
233	A	271	THR	0	0.043	0.014	39.179	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.597	-0.802	33.816	-0.084	-0.084	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.773	-0.854	34.567	-0.064	-0.064	0.000	0.000	0.000	0.000
236	A	274	GLN	0	0.009	0.025	35.812	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	TRP	0	0.047	0.018	34.057	0.004	0.004	0.000	0.000	0.000	0.000
238	A	276	MET	0	0.010	0.009	29.044	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	277	ASP	-1	-0.742	-0.816	33.271	-0.049	-0.049	0.000	0.000	0.000	0.000
240	A	278	ILE	0	-0.009	0.016	35.410	0.003	0.003	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.028	0.016	30.670	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	PHE	0	-0.015	-0.013	28.105	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	SER	0	-0.016	-0.003	32.291	0.004	0.004	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.696	-0.838	35.417	-0.052	-0.052	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.016	0.018	29.968	0.001	0.001	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.017	0.011	32.072	0.004	0.004	0.000	0.000	0.000	0.000
247	A	285	LYS	1	0.860	0.936	32.993	0.044	0.044	0.000	0.000	0.000	0.000
248	A	286	GLY	0	0.024	0.031	32.830	0.002	0.002	0.000	0.000	0.000	0.000
249	A	287	HIS	1	0.768	0.873	33.917	0.053	0.053	0.000	0.000	0.000	0.000
250	A	288	PRO	0	0.048	0.030	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	289	LEU	0	-0.031	-0.011	32.919	0.007	0.007	0.000	0.000	0.000	0.000
252	A	290	ILE	0	0.030	0.024	33.772	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	291	TYR	0	-0.026	-0.035	33.304	0.008	0.008	0.000	0.000	0.000	0.000
254	A	292	GLY	0	0.018	-0.003	34.948	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	293	GLY	0	0.025	0.018	36.411	0.006	0.006	0.000	0.000	0.000	0.000
256	A	294	VAL	0	0.077	0.032	38.962	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	295	NME	0	-0.033	0.036	41.332	0.002	0.002	0.000	0.000	0.000	0.000
258	A	301	ACE	0	-0.036	-0.030	44.608	0.001	0.001	0.000	0.000	0.000	0.000
259	A	302	ASP	-1	-0.816	-0.917	38.660	-0.119	-0.119	0.000	0.000	0.000	0.000
260	A	303	ALA	0	-0.017	0.013	40.112	0.004	0.004	0.000	0.000	0.000	0.000
261	A	304	GLY	0	0.025	0.021	39.131	0.002	0.002	0.000	0.000	0.000	0.000
262	A	305	HIS	1	0.779	0.918	33.987	0.112	0.112	0.000	0.000	0.000	0.000
263	A	306	ALA	0	0.011	-0.008	34.394	0.007	0.007	0.000	0.000	0.000	0.000
264	A	307	PHE	0	-0.055	-0.012	30.062	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	308	VAL	0	0.018	0.015	30.601	0.011	0.011	0.000	0.000	0.000	0.000
266	A	309	ILE	0	-0.017	0.007	28.635	-0.013	-0.013	0.000	0.000	0.000	0.000
267	A	310	ASP	-1	-0.715	-0.861	26.513	-0.141	-0.141	0.000	0.000	0.000	0.000
268	A	311	GLY	0	0.095	0.045	26.025	0.004	0.004	0.000	0.000	0.000	0.000
269	A	312	TYR	0	-0.068	-0.047	24.864	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	313	ASN	0	0.077	0.046	18.947	0.028	0.028	0.000	0.000	0.000	0.000
271	A	314	LYS	1	1.011	0.997	20.697	0.018	0.018	0.000	0.000	0.000	0.000
272	A	315	ALA	0	-0.072	-0.024	20.267	0.013	0.013	0.000	0.000	0.000	0.000
273	A	316	GLY	0	0.065	0.032	22.326	-0.004	-0.004	0.000	0.000	0.000	0.000
274	A	317	LEU	0	-0.041	0.016	19.416	0.000	0.000	0.000	0.000	0.000	0.000
275	A	318	VAL	0	0.023	0.003	23.470	0.012	0.012	0.000	0.000	0.000	0.000
276	A	319	SER	0	-0.031	-0.012	23.477	-0.031	-0.031	0.000	0.000	0.000	0.000
277	A	320	VAL	0	0.002	-0.004	24.119	0.021	0.021	0.000	0.000	0.000	0.000
278	A	321	ASN	0	0.032	0.031	24.824	-0.019	-0.019	0.000	0.000	0.000	0.000
279	A	322	TRP	0	0.001	-0.020	23.889	0.031	0.031	0.000	0.000	0.000	0.000
280	A	323	GLY	0	0.022	0.027	28.678	0.010	0.010	0.000	0.000	0.000	0.000
281	A	324	TRP	0	-0.070	-0.038	28.238	0.019	0.019	0.000	0.000	0.000	0.000
282	A	325	ASN	0	0.010	-0.004	27.772	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	326	GLY	0	0.060	0.041	24.759	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	327	ASP	-1	-0.828	-0.870	23.188	-0.273	-0.273	0.000	0.000	0.000	0.000
285	A	328	VAL	0	-0.011	-0.029	20.595	0.017	0.017	0.000	0.000	0.000	0.000
286	A	329	ASP	-1	-0.676	-0.803	21.867	-0.212	-0.212	0.000	0.000	0.000	0.000
287	A	330	GLY	0	0.010	0.009	19.889	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	331	TYR	0	-0.052	-0.018	19.324	0.050	0.050	0.000	0.000	0.000	0.000
289	A	332	TYR	0	-0.026	-0.032	20.472	-0.042	-0.042	0.000	0.000	0.000	0.000
290	A	333	LYS	1	0.802	0.895	21.844	0.185	0.185	0.000	0.000	0.000	0.000
291	A	334	ILE	0	0.045	0.017	24.935	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	335	ASP	-1	-0.697	-0.813	27.197	-0.119	-0.119	0.000	0.000	0.000	0.000
293	A	336	LEU	0	0.035	0.012	25.550	0.008	0.008	0.000	0.000	0.000	0.000
294	A	337	LEU	0	-0.030	-0.010	29.345	0.001	0.001	0.000	0.000	0.000	0.000
295	A	338	ASN	0	-0.034	-0.008	32.088	0.005	0.005	0.000	0.000	0.000	0.000
296	A	339	PRO	0	0.022	0.015	35.422	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	340	GLY	0	0.066	0.054	38.331	0.003	0.003	0.000	0.000	0.000	0.000
298	A	341	ASN	0	-0.006	0.003	40.056	0.002	0.002	0.000	0.000	0.000	0.000
299	A	342	MET	0	0.028	-0.011	42.485	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	343	TYR	0	-0.052	-0.027	43.612	0.001	0.001	0.000	0.000	0.000	0.000
301	A	344	SER	0	-0.033	0.017	38.409	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	345	PHE	0	0.084	0.022	35.071	0.000	0.000	0.000	0.000	0.000	0.000
303	A	346	THR	0	-0.023	-0.005	33.622	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	347	ALA	0	0.028	0.036	36.167	0.002	0.002	0.000	0.000	0.000	0.000
305	A	348	GLU	-1	-0.819	-0.868	37.651	-0.101	-0.101	0.000	0.000	0.000	0.000
306	A	349	GLN	0	-0.090	-0.059	33.813	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	350	ASP	-1	-0.739	-0.828	37.509	-0.074	-0.074	0.000	0.000	0.000	0.000
308	A	351	MET	0	-0.023	-0.008	35.980	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	352	VAL	0	-0.006	-0.002	38.701	0.006	0.006	0.000	0.000	0.000	0.000
310	A	353	ARG	1	0.879	0.938	39.010	0.048	0.048	0.000	0.000	0.000	0.000
311	A	354	GLY	0	0.070	0.026	40.538	0.002	0.002	0.000	0.000	0.000	0.000
312	A	355	VAL	0	-0.038	-0.009	39.743	0.003	0.003	0.000	0.000	0.000	0.000
313	A	356	TYR	0	-0.023	-0.045	39.486	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	357	GLY	0	0.028	0.021	41.028	0.001	0.001	0.000	0.000	0.000	0.000
315	A	358	LYS	1	0.823	0.920	43.165	0.037	0.037	0.000	0.000	0.000	0.000
316	A	359	PRO	-1	-0.889	-0.937	45.746	-0.028	-0.028	0.000	0.000	0.000	0.000
317	A	501	HOH	0	0.000	0.004	13.878	0.059	0.059	0.000	0.000	0.000	0.000
318	A	502	HOH	0	-0.069	-0.049	17.539	0.003	0.003	0.000	0.000	0.000	0.000
319	A	505	HOH	0	-0.009	-0.008	22.250	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	506	HOH	0	-0.044	-0.032	27.099	-0.005	-0.005	0.000	0.000	0.000	0.000
321	A	507	HOH	0	-0.023	-0.019	19.678	0.007	0.007	0.000	0.000	0.000	0.000
322	A	510	HOH	0	0.011	-0.010	26.034	-0.005	-0.005	0.000	0.000	0.000	0.000
323	A	511	HOH	0	0.024	0.004	26.124	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	512	HOH	0	0.030	0.023	18.083	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	513	HOH	0	-0.031	-0.030	33.876	0.000	0.000	0.000	0.000	0.000	0.000
326	A	514	HOH	0	0.054	0.035	28.893	0.001	0.001	0.000	0.000	0.000	0.000
327	A	515	HOH	0	-0.020	-0.023	31.215	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	516	HOH	0	0.055	0.050	32.550	0.003	0.003	0.000	0.000	0.000	0.000
329	A	517	HOH	0	-0.038	-0.048	32.882	0.002	0.002	0.000	0.000	0.000	0.000
330	A	518	HOH	0	0.020	0.010	33.024	0.002	0.002	0.000	0.000	0.000	0.000
331	A	519	HOH	0	-0.016	-0.007	28.055	0.008	0.008	0.000	0.000	0.000	0.000
332	A	520	HOH	0	-0.015	-0.011	27.197	0.002	0.002	0.000	0.000	0.000	0.000
333	A	521	HOH	0	-0.031	-0.030	30.368	0.002	0.002	0.000	0.000	0.000	0.000
334	A	522	HOH	0	0.012	0.008	33.284	0.003	0.003	0.000	0.000	0.000	0.000
335	A	523	HOH	0	-0.064	-0.063	32.210	0.000	0.000	0.000	0.000	0.000	0.000
336	A	524	HOH	0	-0.069	-0.042	33.159	0.002	0.002	0.000	0.000	0.000	0.000
337	A	525	HOH	0	-0.035	-0.029	34.433	0.001	0.001	0.000	0.000	0.000	0.000
338	A	526	HOH	0	0.021	0.013	31.733	0.002	0.002	0.000	0.000	0.000	0.000
339	A	527	HOH	0	-0.017	-0.005	25.192	0.004	0.004	0.000	0.000	0.000	0.000
340	A	529	HOH	0	0.003	-0.009	21.443	0.004	0.004	0.000	0.000	0.000	0.000
341	A	530	HOH	0	-0.027	-0.030	22.234	0.002	0.002	0.000	0.000	0.000	0.000
342	A	531	HOH	0	0.000	0.004	39.718	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	532	HOH	0	0.028	0.019	29.858	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	533	HOH	0	-0.067	-0.046	25.168	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	534	HOH	0	-0.017	-0.016	23.089	0.002	0.002	0.000	0.000	0.000	0.000
346	A	535	HOH	0	-0.030	-0.019	32.428	0.001	0.001	0.000	0.000	0.000	0.000
347	A	536	HOH	0	0.016	0.004	31.310	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	537	HOH	0	0.005	-0.007	32.214	0.002	0.002	0.000	0.000	0.000	0.000
349	A	538	HOH	0	-0.042	-0.032	33.408	0.000	0.000	0.000	0.000	0.000	0.000
350	A	539	HOH	0	0.038	0.023	30.893	-0.002	-0.002	0.000	0.000	0.000	0.000
351	A	540	HOH	0	-0.039	-0.040	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
352	A	541	HOH	0	-0.039	-0.042	28.219	0.004	0.004	0.000	0.000	0.000	0.000
353	A	542	HOH	0	-0.020	-0.013	34.964	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	544	HOH	0	0.011	0.004	25.920	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	545	HOH	0	-0.009	-0.006	25.545	-0.005	-0.005	0.000	0.000	0.000	0.000
356	A	546	HOH	0	-0.079	-0.057	23.731	-0.008	-0.008	0.000	0.000	0.000	0.000
357	A	548	HOH	0	-0.048	-0.031	23.621	-0.010	-0.010	0.000	0.000	0.000	0.000
358	A	551	HOH	0	-0.034	-0.020	39.889	0.001	0.001	0.000	0.000	0.000	0.000
359	A	552	HOH	0	-0.035	-0.042	36.362	0.000	0.000	0.000	0.000	0.000	0.000
360	A	553	HOH	0	-0.017	-0.023	38.441	0.001	0.001	0.000	0.000	0.000	0.000
361	A	554	HOH	0	0.027	0.020	38.388	-0.002	-0.002	0.000	0.000	0.000	0.000
362	A	555	HOH	0	-0.019	-0.011	33.038	0.001	0.001	0.000	0.000	0.000	0.000
363	A	558	HOH	0	-0.070	-0.050	43.658	0.001	0.001	0.000	0.000	0.000	0.000
364	A	559	HOH	0	0.011	-0.007	33.342	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	560	HOH	0	-0.002	-0.012	31.151	0.004	0.004	0.000	0.000	0.000	0.000
366	A	562	HOH	0	-0.019	-0.031	39.440	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	563	HOH	0	0.022	0.016	40.492	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	564	HOH	0	-0.006	-0.012	40.260	0.002	0.002	0.000	0.000	0.000	0.000
369	A	565	HOH	0	-0.020	-0.035	42.545	0.000	0.000	0.000	0.000	0.000	0.000
370	A	566	HOH	0	-0.046	-0.027	36.471	0.000	0.000	0.000	0.000	0.000	0.000
371	A	567	HOH	0	-0.031	-0.025	37.955	-0.002	-0.002	0.000	0.000	0.000	0.000
372	A	568	HOH	0	-0.005	-0.001	43.811	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	569	HOH	0	-0.017	-0.017	40.564	0.000	0.000	0.000	0.000	0.000	0.000
374	A	570	HOH	0	-0.054	-0.046	45.736	0.001	0.001	0.000	0.000	0.000	0.000
375	A	571	HOH	0	-0.049	-0.042	43.768	0.001	0.001	0.000	0.000	0.000	0.000
376	A	572	HOH	0	-0.001	0.005	48.663	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	573	HOH	0	0.016	-0.004	47.431	0.001	0.001	0.000	0.000	0.000	0.000
378	A	574	HOH	0	-0.021	-0.013	45.159	0.000	0.000	0.000	0.000	0.000	0.000
379	A	575	HOH	0	-0.004	-0.010	45.030	0.000	0.000	0.000	0.000	0.000	0.000
380	A	576	HOH	0	0.033	0.022	56.750	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	577	HOH	0	-0.041	-0.038	54.214	0.000	0.000	0.000	0.000	0.000	0.000
382	A	579	HOH	0	0.021	0.012	57.806	0.000	0.000	0.000	0.000	0.000	0.000
383	A	580	HOH	0	-0.032	-0.023	55.801	0.001	0.001	0.000	0.000	0.000	0.000
384	A	581	HOH	0	0.026	0.018	56.969	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	582	HOH	0	-0.044	-0.040	56.448	0.001	0.001	0.000	0.000	0.000	0.000
386	A	583	HOH	0	-0.031	-0.024	54.099	0.000	0.000	0.000	0.000	0.000	0.000
387	A	585	HOH	0	0.005	0.010	52.832	0.001	0.001	0.000	0.000	0.000	0.000
388	A	586	HOH	0	-0.009	0.006	49.359	0.001	0.001	0.000	0.000	0.000	0.000
389	A	587	HOH	0	-0.064	-0.050	51.148	0.001	0.001	0.000	0.000	0.000	0.000
390	A	588	HOH	0	0.009	0.012	50.706	0.001	0.001	0.000	0.000	0.000	0.000
391	A	589	HOH	0	-0.042	-0.030	56.671	0.000	0.000	0.000	0.000	0.000	0.000
392	A	590	HOH	0	0.085	0.062	51.841	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	591	HOH	0	-0.024	-0.025	49.678	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	592	HOH	0	0.001	0.008	51.814	0.001	0.001	0.000	0.000	0.000	0.000
395	A	594	HOH	0	0.008	0.004	53.530	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	595	HOH	0	-0.036	-0.033	54.387	0.001	0.001	0.000	0.000	0.000	0.000
397	A	596	HOH	0	-0.022	-0.013	55.675	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	597	HOH	0	-0.015	-0.012	49.726	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	598	HOH	0	-0.021	-0.024	50.615	0.000	0.000	0.000	0.000	0.000	0.000
400	A	600	HOH	0	0.023	0.022	52.319	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	601	HOH	0	0.015	0.012	58.382	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	602	HOH	0	0.039	0.022	50.115	0.001	0.001	0.000	0.000	0.000	0.000
403	A	603	HOH	0	-0.055	-0.044	57.977	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	604	HOH	0	-0.062	-0.046	60.939	0.000	0.000	0.000	0.000	0.000	0.000
405	A	605	HOH	0	-0.031	-0.026	55.782	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	607	HOH	0	-0.035	-0.023	59.496	0.000	0.000	0.000	0.000	0.000	0.000
407	A	610	HOH	0	-0.034	-0.026	54.672	0.000	0.000	0.000	0.000	0.000	0.000
408	A	611	HOH	0	0.024	0.014	51.520	0.001	0.001	0.000	0.000	0.000	0.000
409	A	612	HOH	0	-0.001	0.005	49.139	0.002	0.002	0.000	0.000	0.000	0.000
410	A	615	HOH	0	-0.004	-0.020	56.911	0.000	0.000	0.000	0.000	0.000	0.000
411	A	618	HOH	0	0.014	0.006	43.405	0.001	0.001	0.000	0.000	0.000	0.000
412	A	620	HOH	0	-0.023	-0.021	40.858	0.001	0.001	0.000	0.000	0.000	0.000
413	A	621	HOH	0	-0.035	-0.030	37.647	0.000	0.000	0.000	0.000	0.000	0.000
414	A	622	HOH	0	-0.036	-0.031	35.532	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	623	HOH	0	0.041	0.026	29.406	0.004	0.004	0.000	0.000	0.000	0.000
416	A	624	HOH	0	0.004	-0.012	47.405	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	625	HOH	0	-0.029	-0.018	48.723	0.000	0.000	0.000	0.000	0.000	0.000
418	A	626	HOH	0	0.031	0.023	52.446	0.000	0.000	0.000	0.000	0.000	0.000
419	A	627	HOH	0	-0.023	-0.024	54.018	0.000	0.000	0.000	0.000	0.000	0.000
420	A	628	HOH	0	-0.034	-0.019	44.524	0.001	0.001	0.000	0.000	0.000	0.000
421	A	630	HOH	0	0.009	0.009	48.742	0.001	0.001	0.000	0.000	0.000	0.000
422	A	631	HOH	0	0.018	0.016	44.900	0.001	0.001	0.000	0.000	0.000	0.000
423	A	632	HOH	0	0.035	0.019	48.001	0.000	0.000	0.000	0.000	0.000	0.000
424	A	633	HOH	0	-0.008	-0.009	51.212	0.000	0.000	0.000	0.000	0.000	0.000
425	A	634	HOH	0	-0.061	-0.036	39.055	0.001	0.001	0.000	0.000	0.000	0.000
426	A	636	HOH	0	0.017	0.018	48.631	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	637	HOH	0	-0.014	-0.009	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	638	HOH	0	-0.035	-0.028	40.995	0.001	0.001	0.000	0.000	0.000	0.000
429	A	639	HOH	0	0.032	0.023	37.480	0.000	0.000	0.000	0.000	0.000	0.000
430	A	640	HOH	0	-0.042	-0.048	27.211	0.001	0.001	0.000	0.000	0.000	0.000
431	A	641	HOH	0	-0.035	-0.017	40.312	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	642	HOH	0	-0.025	-0.020	38.504	0.001	0.001	0.000	0.000	0.000	0.000
433	A	643	HOH	0	-0.007	-0.022	37.125	0.001	0.001	0.000	0.000	0.000	0.000
434	A	644	HOH	0	-0.029	-0.018	31.452	0.000	0.000	0.000	0.000	0.000	0.000
435	A	645	HOH	0	0.041	0.032	20.348	0.007	0.007	0.000	0.000	0.000	0.000
436	A	646	HOH	0	-0.045	-0.026	22.933	-0.008	-0.008	0.000	0.000	0.000	0.000
437	A	647	HOH	0	0.004	-0.008	25.142	0.001	0.001	0.000	0.000	0.000	0.000
438	A	648	HOH	0	-0.020	-0.017	24.744	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	649	HOH	0	0.035	0.024	19.487	-0.003	-0.003	0.000	0.000	0.000	0.000
440	A	651	HOH	0	-0.013	-0.016	26.223	0.008	0.008	0.000	0.000	0.000	0.000
441	A	653	HOH	0	-0.033	-0.031	26.184	-0.001	-0.001	0.000	0.000	0.000	0.000
442	A	654	HOH	0	-0.018	-0.012	20.454	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	656	HOH	0	0.028	0.017	43.094	-0.002	-0.002	0.000	0.000	0.000	0.000
444	A	658	HOH	0	0.008	0.007	28.707	0.003	0.003	0.000	0.000	0.000	0.000
445	A	659	HOH	0	-0.033	-0.042	30.657	-0.001	-0.001	0.000	0.000	0.000	0.000
446	A	662	HOH	0	-0.016	-0.015	3.672	-0.614	-0.504	0.001	-0.053	-0.058	0.000
447	A	663	HOH	0	0.010	-0.003	9.695	0.109	0.109	0.000	0.000	0.000	0.000
448	A	664	HOH	0	-0.035	-0.032	7.097	0.161	0.161	0.000	0.000	0.000	0.000
449	A	665	HOH	0	-0.018	-0.010	10.147	0.049	0.049	0.000	0.000	0.000	0.000
450	A	666	HOH	0	-0.041	-0.038	11.845	-0.004	-0.004	0.000	0.000	0.000	0.000
451	A	667	HOH	0	0.028	0.020	17.436	0.002	0.002	0.000	0.000	0.000	0.000
452	A	668	HOH	0	-0.009	-0.020	20.239	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	670	HOH	0	-0.040	-0.034	42.551	0.000	0.000	0.000	0.000	0.000	0.000
454	A	674	HOH	0	-0.031	-0.036	27.024	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	675	HOH	0	-0.016	-0.011	28.991	0.003	0.003	0.000	0.000	0.000	0.000
456	A	677	HOH	0	-0.055	-0.046	34.057	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	678	HOH	0	-0.015	-0.018	26.470	0.002	0.002	0.000	0.000	0.000	0.000
458	A	679	HOH	0	-0.013	-0.018	33.037	0.001	0.001	0.000	0.000	0.000	0.000
459	A	680	HOH	0	-0.034	-0.022	18.861	-0.006	-0.006	0.000	0.000	0.000	0.000
460	A	681	HOH	0	0.031	0.026	20.116	0.005	0.005	0.000	0.000	0.000	0.000
461	A	682	HOH	0	-0.012	-0.021	22.770	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	683	HOH	0	-0.049	-0.051	11.786	0.006	0.006	0.000	0.000	0.000	0.000
463	A	684	HOH	0	-0.033	-0.028	32.972	0.001	0.001	0.000	0.000	0.000	0.000
464	A	688	HOH	0	-0.050	-0.049	37.263	0.002	0.002	0.000	0.000	0.000	0.000
465	A	690	HOH	0	0.047	0.036	39.850	0.001	0.001	0.000	0.000	0.000	0.000
466	A	691	HOH	0	-0.044	-0.045	33.599	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	692	HOH	0	0.029	0.017	30.108	-0.002	-0.002	0.000	0.000	0.000	0.000
468	A	693	HOH	0	-0.041	-0.024	34.868	-0.002	-0.002	0.000	0.000	0.000	0.000
469	A	694	HOH	0	-0.066	-0.049	26.079	0.005	0.005	0.000	0.000	0.000	0.000
470	A	695	HOH	0	0.027	0.016	29.014	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	697	HOH	0	-0.065	-0.063	33.985	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	699	HOH	0	-0.053	-0.047	40.983	0.002	0.002	0.000	0.000	0.000	0.000
473	A	700	HOH	0	0.001	0.003	41.490	-0.002	-0.002	0.000	0.000	0.000	0.000
474	A	701	HOH	0	-0.049	-0.065	42.162	0.001	0.001	0.000	0.000	0.000	0.000
475	A	702	HOH	0	-0.046	-0.036	59.612	0.000	0.000	0.000	0.000	0.000	0.000
476	A	703	HOH	0	0.034	0.022	25.055	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	704	HOH	0	-0.044	-0.033	26.450	0.003	0.003	0.000	0.000	0.000	0.000
478	A	707	HOH	0	0.017	0.009	28.536	0.006	0.006	0.000	0.000	0.000	0.000
479	A	709	HOH	0	0.003	0.000	33.367	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	712	HOH	0	-0.070	-0.068	26.269	0.000	0.000	0.000	0.000	0.000	0.000
481	A	715	HOH	0	0.033	0.018	41.991	0.002	0.002	0.000	0.000	0.000	0.000
482	A	716	HOH	0	-0.044	-0.029	45.919	-0.001	-0.001	0.000	0.000	0.000	0.000
483	A	717	HOH	0	0.070	0.040	42.167	0.001	0.001	0.000	0.000	0.000	0.000
484	A	722	HOH	0	0.031	0.019	51.356	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	723	HOH	0	-0.021	-0.039	49.596	0.000	0.000	0.000	0.000	0.000	0.000
486	A	724	HOH	0	0.028	0.009	39.366	0.002	0.002	0.000	0.000	0.000	0.000
487	A	725	HOH	0	0.018	0.001	41.376	0.001	0.001	0.000	0.000	0.000	0.000
488	A	726	HOH	0	-0.046	-0.054	43.859	-0.002	-0.002	0.000	0.000	0.000	0.000
489	A	727	HOH	0	0.040	0.015	42.342	0.000	0.000	0.000	0.000	0.000	0.000
490	A	728	HOH	0	-0.024	-0.020	41.315	-0.002	-0.002	0.000	0.000	0.000	0.000
491	A	730	HOH	0	0.015	0.009	40.085	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	731	HOH	0	-0.022	-0.021	39.804	0.000	0.000	0.000	0.000	0.000	0.000
493	A	732	HOH	0	-0.063	-0.047	49.192	0.001	0.001	0.000	0.000	0.000	0.000
494	A	736	HOH	0	0.066	0.062	48.969	0.000	0.000	0.000	0.000	0.000	0.000
495	A	737	HOH	0	-0.023	-0.014	52.081	0.001	0.001	0.000	0.000	0.000	0.000
496	A	738	HOH	0	-0.013	-0.007	52.668	0.001	0.001	0.000	0.000	0.000	0.000
497	A	739	HOH	0	0.003	0.005	60.012	0.000	0.000	0.000	0.000	0.000	0.000
498	A	740	HOH	0	-0.005	-0.012	59.248	0.000	0.000	0.000	0.000	0.000	0.000
499	A	741	HOH	0	-0.044	-0.036	50.463	0.000	0.000	0.000	0.000	0.000	0.000
500	A	749	HOH	0	-0.032	-0.027	50.065	0.001	0.001	0.000	0.000	0.000	0.000
501	A	751	HOH	0	-0.032	-0.022	46.574	0.001	0.001	0.000	0.000	0.000	0.000
502	A	754	HOH	0	0.035	0.030	46.717	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	758	HOH	0	-0.044	-0.033	30.020	0.000	0.000	0.000	0.000	0.000	0.000
504	A	760	HOH	0	-0.037	-0.024	59.295	0.000	0.000	0.000	0.000	0.000	0.000
505	A	762	HOH	0	-0.049	-0.030	35.759	0.001	0.001	0.000	0.000	0.000	0.000
506	A	763	HOH	0	-0.027	-0.026	24.650	0.001	0.001	0.000	0.000	0.000	0.000
507	A	764	HOH	0	-0.054	-0.037	50.147	0.000	0.000	0.000	0.000	0.000	0.000
508	A	766	HOH	0	-0.002	0.008	49.920	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	768	HOH	0	0.057	0.041	45.858	-0.001	-0.001	0.000	0.000	0.000	0.000
510	A	769	HOH	0	0.042	0.026	45.177	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	771	HOH	0	-0.011	-0.017	48.306	0.001	0.001	0.000	0.000	0.000	0.000
512	A	772	HOH	0	-0.052	-0.041	46.491	0.001	0.001	0.000	0.000	0.000	0.000
513	A	774	HOH	0	-0.046	-0.064	38.725	0.000	0.000	0.000	0.000	0.000	0.000
514	A	775	HOH	0	0.000	0.031	37.827	0.001	0.001	0.000	0.000	0.000	0.000
515	A	777	HOH	0	-0.033	-0.021	49.779	0.001	0.001	0.000	0.000	0.000	0.000
516	A	779	HOH	0	-0.043	-0.032	47.007	0.000	0.000	0.000	0.000	0.000	0.000
517	A	780	HOH	0	0.010	0.017	43.113	0.000	0.000	0.000	0.000	0.000	0.000
518	A	782	HOH	0	-0.040	-0.030	36.584	0.001	0.001	0.000	0.000	0.000	0.000
519	A	783	HOH	0	-0.030	-0.032	41.311	0.000	0.000	0.000	0.000	0.000	0.000
520	A	784	HOH	0	-0.061	-0.043	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
521	A	785	HOH	0	0.000	-0.013	35.747	-0.002	-0.002	0.000	0.000	0.000	0.000
522	A	787	HOH	0	-0.048	-0.028	49.928	0.001	0.001	0.000	0.000	0.000	0.000
523	A	788	HOH	0	0.007	0.004	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
524	A	789	HOH	0	0.008	-0.006	35.125	0.002	0.002	0.000	0.000	0.000	0.000
525	A	790	HOH	0	-0.003	-0.006	32.717	0.002	0.002	0.000	0.000	0.000	0.000
526	A	791	HOH	0	-0.036	-0.045	38.249	0.001	0.001	0.000	0.000	0.000	0.000
527	A	793	HOH	0	-0.039	-0.029	33.177	0.001	0.001	0.000	0.000	0.000	0.000
528	A	796	HOH	0	-0.034	-0.027	58.132	0.001	0.001	0.000	0.000	0.000	0.000
529	A	799	HOH	0	-0.035	-0.044	41.776	0.001	0.001	0.000	0.000	0.000	0.000
530	A	800	HOH	0	-0.026	-0.019	51.935	0.000	0.000	0.000	0.000	0.000	0.000
531	A	801	HOH	0	-0.046	-0.027	27.651	0.004	0.004	0.000	0.000	0.000	0.000
532	A	802	HOH	0	0.022	0.024	29.628	-0.006	-0.006	0.000	0.000	0.000	0.000
533	A	803	HOH	0	0.012	0.008	7.639	0.060	0.060	0.000	0.000	0.000	0.000
534	A	806	HOH	0	-0.018	0.013	40.624	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	807	HOH	0	-0.013	-0.017	42.538	0.001	0.001	0.000	0.000	0.000	0.000
536	A	808	HOH	0	-0.003	-0.001	46.594	0.000	0.000	0.000	0.000	0.000	0.000
537	A	810	HOH	0	-0.034	-0.022	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
538	A	811	HOH	0	-0.018	-0.015	42.848	-0.001	-0.001	0.000	0.000	0.000	0.000
539	A	817	HOH	0	-0.035	-0.016	23.273	0.003	0.003	0.000	0.000	0.000	0.000
540	A	818	HOH	0	-0.057	-0.047	20.424	0.009	0.009	0.000	0.000	0.000	0.000
541	A	819	HOH	0	-0.017	-0.019	31.683	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	822	HOH	0	-0.031	-0.033	11.021	0.073	0.073	0.000	0.000	0.000	0.000
543	A	824	HOH	0	-0.045	-0.041	17.161	-0.016	-0.016	0.000	0.000	0.000	0.000
544	A	826	HOH	0	-0.049	-0.032	35.586	0.003	0.003	0.000	0.000	0.000	0.000
545	A	829	HOH	0	0.014	0.026	32.404	-0.001	-0.001	0.000	0.000	0.000	0.000
546	A	830	HOH	0	-0.031	-0.023	32.643	0.000	0.000	0.000	0.000	0.000	0.000
547	A	833	HOH	0	-0.033	-0.022	49.518	0.000	0.000	0.000	0.000	0.000	0.000
548	A	834	HOH	0	-0.004	-0.017	47.665	0.001	0.001	0.000	0.000	0.000	0.000
549	A	838	HOH	0	-0.009	-0.007	47.034	0.000	0.000	0.000	0.000	0.000	0.000
550	A	841	HOH	0	-0.037	-0.023	61.933	0.000	0.000	0.000	0.000	0.000	0.000
551	A	842	HOH	0	-0.030	-0.033	56.136	0.001	0.001	0.000	0.000	0.000	0.000
552	A	847	HOH	0	-0.021	-0.021	34.818	-0.003	-0.003	0.000	0.000	0.000	0.000
553	A	849	HOH	0	-0.059	-0.047	33.066	-0.001	-0.001	0.000	0.000	0.000	0.000
554	A	855	HOH	0	-0.026	-0.013	50.924	0.000	0.000	0.000	0.000	0.000	0.000
555	A	857	HOH	0	0.008	0.012	43.289	0.001	0.001	0.000	0.000	0.000	0.000
556	A	859	HOH	0	-0.115	-0.078	34.273	0.000	0.000	0.000	0.000	0.000	0.000
557	A	862	HOH	0	-0.016	-0.010	39.010	0.002	0.002	0.000	0.000	0.000	0.000
558	A	863	HOH	0	0.016	0.015	36.440	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	866	HOH	0	-0.004	-0.013	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
560	A	867	HOH	0	-0.030	-0.018	42.509	0.002	0.002	0.000	0.000	0.000	0.000
561	A	869	HOH	0	-0.072	-0.064	45.984	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ALA)