FMO DATABASE

FMODB ID: PJ2L9

Calculation Name: 1DJ0-A-Xray28

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DJ0

Chain ID: A

ChEMBL ID:

UniProt ID: P07649

Base Structure: X-ray

Registration Date: 2018-07-26

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	453
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CL-=-1,CYM=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-4377292.872663
FMO2-HF: Nuclear repulsion	4258876.03485
FMO2-HF: Total energy	-118416.837813
FMO2-MP2: Total energy	-118758.205457

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:7:PRO)

Summations of interaction energy for fragment #1(A:7:PRO)

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.
-5.131	-0.765	4.152	-4.284	-4.231	-0.017

Interaction energy analysis for fragmet #1(A:7:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	9	VAL	0	0.035	0.026	3.539	-2.726	-0.242	-0.006	-1.259	-1.218	0.003
4	A	10	TYR	0	-0.045	-0.016	5.990	0.454	0.454	0.000	0.000	0.000	0.000
5	A	11	LYS	1	0.811	0.903	9.017	0.699	0.699	0.000	0.000	0.000	0.000
6	A	12	ILE	0	-0.028	-0.019	11.928	0.107	0.107	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.008	0.004	15.053	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.000	-0.015	18.315	0.024	0.024	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.064	0.049	21.223	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	16	ILE	0	-0.062	-0.040	22.615	0.005	0.005	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.821	-0.892	26.477	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	18	TYR	0	-0.043	-0.069	29.168	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	19	ASP	-1	-0.766	-0.842	31.929	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	20	GLY	0	0.032	-0.010	34.571	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	21	SER	0	-0.039	-0.026	35.619	0.000	0.000	0.000	0.000	0.000	0.000
16	A	22	LYS	1	0.830	0.932	36.151	0.079	0.079	0.000	0.000	0.000	0.000
17	A	23	TYR	0	-0.084	-0.080	31.362	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	24	TYR	0	-0.001	0.002	34.318	0.008	0.008	0.000	0.000	0.000	0.000
19	A	25	GLY	0	0.061	0.029	33.649	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	26	TRP	0	-0.031	-0.030	24.075	0.003	0.003	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.043	-0.035	27.699	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	28	ARG	1	0.996	0.995	22.412	0.273	0.273	0.000	0.000	0.000	0.000
23	A	29	GLN	0	0.004	0.000	25.777	0.012	0.012	0.000	0.000	0.000	0.000
24	A	30	ASN	0	-0.008	-0.016	29.513	0.009	0.009	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.875	-0.923	31.650	-0.119	-0.119	0.000	0.000	0.000	0.000
26	A	32	VAL	0	-0.005	0.000	31.623	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	33	ARG	1	0.868	0.945	31.970	0.097	0.097	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.015	0.008	28.568	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	VAL	0	0.042	0.009	27.341	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	36	GLN	0	-0.004	-0.001	22.384	0.016	0.016	0.000	0.000	0.000	0.000
31	A	37	GLU	-1	-0.852	-0.919	23.813	-0.199	-0.199	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.927	0.970	24.138	0.129	0.129	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.051	0.025	21.238	0.001	0.001	0.000	0.000	0.000	0.000
34	A	40	GLU	-1	-0.723	-0.825	19.596	-0.354	-0.354	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.870	0.949	19.317	0.161	0.161	0.000	0.000	0.000	0.000
36	A	42	ALA	0	0.050	0.029	20.294	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.017	-0.016	16.430	0.010	0.010	0.000	0.000	0.000	0.000
38	A	44	SER	0	0.036	0.009	15.533	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	45	GLN	0	-0.039	-0.010	15.743	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	46	VAL	0	-0.063	-0.016	15.049	0.024	0.024	0.000	0.000	0.000	0.000
41	A	47	ALA	0	0.028	0.001	11.452	0.034	0.034	0.000	0.000	0.000	0.000
42	A	48	ASN	0	-0.065	-0.025	11.354	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	49	GLU	-1	-0.719	-0.839	8.681	-1.209	-1.209	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.012	-0.016	12.774	0.037	0.037	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.018	0.023	12.087	-0.098	-0.098	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.023	-0.003	15.226	0.083	0.083	0.000	0.000	0.000	0.000
47	A	53	VAL	0	-0.003	-0.002	16.749	-0.050	-0.050	0.000	0.000	0.000	0.000
48	A	54	PHE	0	0.001	0.008	16.929	0.035	0.035	0.000	0.000	0.000	0.000
49	A	55	CYS	0	-0.033	-0.005	21.335	0.004	0.004	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.077	0.054	24.519	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	57	GLY	0	0.022	-0.010	26.751	0.008	0.008	0.000	0.000	0.000	0.000
52	A	58	ARG	1	0.873	0.961	29.767	0.175	0.175	0.000	0.000	0.000	0.000
53	A	59	THR	0	0.023	0.012	30.553	0.005	0.005	0.000	0.000	0.000	0.000
54	A	60	ASP	-1	-0.767	-0.870	33.333	-0.137	-0.137	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.012	0.001	36.116	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	GLY	0	0.012	0.012	37.232	0.005	0.005	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.031	0.008	35.886	0.005	0.005	0.000	0.000	0.000	0.000
58	A	64	HIS	0	0.028	0.037	35.172	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	65	GLY	0	-0.002	0.007	32.094	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	66	THR	0	0.025	-0.007	32.413	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	67	GLY	0	-0.024	0.005	30.419	0.000	0.000	0.000	0.000	0.000	0.000
62	A	68	GLN	0	-0.003	0.000	26.457	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.012	0.021	23.098	0.003	0.003	0.000	0.000	0.000	0.000
64	A	70	VAL	0	-0.027	-0.023	20.065	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	71	HIS	0	0.026	0.009	15.998	0.058	0.058	0.000	0.000	0.000	0.000
66	A	72	PHE	0	-0.033	-0.025	13.002	0.021	0.021	0.000	0.000	0.000	0.000
67	A	73	GLU	-1	-0.806	-0.883	10.378	-1.140	-1.140	0.000	0.000	0.000	0.000
68	A	74	THR	0	-0.023	-0.024	9.203	0.162	0.162	0.000	0.000	0.000	0.000
69	A	75	THR	0	0.001	0.005	4.088	-0.220	-0.130	-0.001	-0.016	-0.072	0.000
70	A	76	ALA	0	-0.014	0.001	5.400	0.266	0.266	0.000	0.000	0.000	0.000
71	A	77	LEU	0	0.045	0.037	7.443	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.851	0.923	9.051	0.244	0.244	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.990	1.000	12.814	-0.133	-0.133	0.000	0.000	0.000	0.000
74	A	80	ASP	-1	-0.741	-0.881	15.976	-0.118	-0.118	0.000	0.000	0.000	0.000
75	A	81	ALA	0	-0.015	-0.008	18.377	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	82	ALA	0	-0.036	-0.018	16.182	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	83	TRP	0	0.044	0.005	11.619	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	84	THR	0	0.023	0.014	18.165	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	85	LEU	0	0.030	0.028	21.936	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	86	GLY	0	0.025	0.010	20.341	0.003	0.003	0.000	0.000	0.000	0.000
81	A	87	VAL	0	0.021	0.011	18.934	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	88	ASN	0	0.035	0.015	21.391	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	89	ALA	0	-0.033	0.001	24.105	0.005	0.005	0.000	0.000	0.000	0.000
84	A	90	ASN	0	-0.043	-0.003	21.522	0.010	0.010	0.000	0.000	0.000	0.000
85	A	91	LEU	0	-0.017	0.005	24.281	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	92	PRO	0	-0.059	-0.030	26.588	0.012	0.012	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.056	0.020	30.101	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.754	-0.822	32.583	-0.100	-0.100	0.000	0.000	0.000	0.000
89	A	95	ILE	0	-0.012	-0.014	27.008	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	96	ALA	0	-0.003	0.008	27.299	0.005	0.005	0.000	0.000	0.000	0.000
91	A	97	VAL	0	-0.011	-0.009	21.950	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	98	ARG	1	0.826	0.906	25.119	0.116	0.116	0.000	0.000	0.000	0.000
93	A	99	TRP	0	-0.045	-0.026	21.699	0.014	0.014	0.000	0.000	0.000	0.000
94	A	100	VAL	0	0.014	0.012	17.336	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.909	0.976	19.110	0.176	0.176	0.000	0.000	0.000	0.000
96	A	102	THR	0	-0.028	0.024	13.728	-0.041	-0.041	0.000	0.000	0.000	0.000
97	A	103	VAL	0	-0.028	-0.024	15.282	0.057	0.057	0.000	0.000	0.000	0.000
98	A	104	PRO	0	0.041	0.015	14.868	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	105	ASP	-1	-0.825	-0.899	11.907	-1.086	-1.086	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.853	-0.880	14.803	-0.370	-0.370	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.004	0.010	17.820	0.052	0.052	0.000	0.000	0.000	0.000
102	A	108	HIS	0	0.039	0.004	18.447	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.050	0.035	20.831	0.039	0.039	0.000	0.000	0.000	0.000
104	A	110	ARG	1	0.950	0.995	22.817	0.268	0.268	0.000	0.000	0.000	0.000
105	A	111	PHE	0	-0.006	-0.029	23.228	0.026	0.026	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.033	0.031	23.005	0.003	0.003	0.000	0.000	0.000	0.000
107	A	113	ALA	0	-0.008	0.014	25.273	0.018	0.018	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.025	-0.027	28.069	0.004	0.004	0.000	0.000	0.000	0.000
109	A	115	ALA	0	0.024	0.007	31.571	0.010	0.010	0.000	0.000	0.000	0.000
110	A	116	ARG	1	0.754	0.889	28.826	0.178	0.178	0.000	0.000	0.000	0.000
111	A	117	ARG	1	0.821	0.881	33.987	0.090	0.090	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.019	-0.018	34.643	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	119	ARG	1	0.857	0.932	38.417	0.078	0.078	0.000	0.000	0.000	0.000
114	A	120	TYR	0	-0.045	-0.033	40.863	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.004	-0.005	42.834	0.004	0.004	0.000	0.000	0.000	0.000
116	A	122	ILE	0	0.048	0.028	45.634	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	123	TYR	0	-0.036	-0.033	49.126	0.003	0.003	0.000	0.000	0.000	0.000
118	A	124	ASN	0	0.003	-0.012	51.370	0.001	0.001	0.000	0.000	0.000	0.000
119	A	125	HIS	0	0.080	0.057	54.875	0.001	0.001	0.000	0.000	0.000	0.000
120	A	126	ARG	1	0.999	1.000	57.283	0.035	0.035	0.000	0.000	0.000	0.000
121	A	127	LEU	0	-0.033	-0.021	58.416	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	128	ARG	1	0.957	0.986	53.043	0.045	0.045	0.000	0.000	0.000	0.000
123	A	129	PRO	0	0.042	0.039	50.153	0.002	0.002	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.002	-0.007	50.839	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	131	VAL	0	0.013	-0.002	46.962	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	132	LEU	0	0.053	0.028	41.450	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.057	-0.027	45.220	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	134	LYS	1	0.969	0.983	42.563	0.071	0.071	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.053	0.025	41.895	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	136	VAL	0	0.004	0.020	42.695	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	THR	0	0.001	-0.014	45.796	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	HIS	0	-0.081	-0.014	47.958	0.001	0.001	0.000	0.000	0.000	0.000
133	A	139	PHE	0	0.059	0.014	51.586	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	140	TYR	0	0.040	0.044	53.994	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.758	-0.837	57.603	-0.044	-0.044	0.000	0.000	0.000	0.000
136	A	142	PRO	0	-0.028	-0.016	58.105	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	143	LEU	0	0.020	0.026	53.602	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.790	-0.883	57.821	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	145	ALA	0	0.031	-0.010	53.649	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.859	-0.931	54.692	-0.043	-0.043	0.000	0.000	0.000	0.000
141	A	147	ARG	1	0.823	0.912	56.668	0.043	0.043	0.000	0.000	0.000	0.000
142	A	148	MET	0	-0.039	-0.004	51.733	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	149	HIS	0	-0.003	-0.004	50.042	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.852	0.917	53.020	0.041	0.041	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.005	0.014	55.091	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	152	ALA	0	0.048	0.014	49.714	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	GLN	0	-0.016	-0.003	49.810	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	154	CYS	0	-0.009	0.030	50.921	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	LEU	0	0.035	0.006	47.307	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	156	LEU	0	-0.062	-0.010	46.067	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	157	GLY	0	0.050	0.036	44.889	0.002	0.002	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.861	-0.927	41.563	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	159	ASN	0	0.003	-0.006	44.807	0.007	0.007	0.000	0.000	0.000	0.000
154	A	160	ASP	-1	-0.799	-0.862	45.112	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	161	PHE	0	0.054	0.016	43.858	0.004	0.004	0.000	0.000	0.000	0.000
156	A	162	THR	0	0.015	-0.023	46.326	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	163	SER	0	-0.024	-0.033	47.704	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	164	PHE	0	-0.006	-0.005	46.460	0.002	0.002	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.811	0.874	40.556	0.108	0.108	0.000	0.000	0.000	0.000
160	A	166	ALA	0	0.004	-0.003	42.671	0.004	0.004	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.022	-0.007	43.794	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	168	GLN	0	-0.049	-0.018	39.471	0.000	0.000	0.000	0.000	0.000	0.000
163	A	169	CYM	-1	-0.876	-0.863	39.233	-0.135	-0.135	0.000	0.000	0.000	0.000
164	A	170	GLN	0	0.025	0.018	35.842	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.124	-0.070	36.976	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	172	ARG	1	1.031	1.018	37.464	0.119	0.119	0.000	0.000	0.000	0.000
167	A	173	THR	0	-0.009	-0.017	39.441	0.001	0.001	0.000	0.000	0.000	0.000
168	A	174	PRO	0	0.120	0.088	40.660	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	175	TRP	0	-0.038	-0.012	42.541	0.002	0.002	0.000	0.000	0.000	0.000
170	A	176	ARG	1	0.784	0.891	36.633	0.123	0.123	0.000	0.000	0.000	0.000
171	A	177	ASN	0	0.075	0.031	39.676	0.010	0.010	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.021	0.005	40.375	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	179	MET	0	-0.048	-0.028	36.281	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	HIS	0	0.033	0.036	40.145	0.004	0.004	0.000	0.000	0.000	0.000
175	A	181	ILE	0	-0.004	-0.014	43.494	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	182	ASN	0	0.026	0.036	45.913	0.003	0.003	0.000	0.000	0.000	0.000
177	A	183	VAL	0	0.025	0.021	47.409	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	THR	0	-0.011	0.000	48.308	0.003	0.003	0.000	0.000	0.000	0.000
179	A	185	ARG	1	0.814	0.880	50.596	0.041	0.041	0.000	0.000	0.000	0.000
180	A	186	HIS	0	-0.011	-0.002	48.086	0.003	0.003	0.000	0.000	0.000	0.000
181	A	187	GLY	0	0.028	0.008	51.894	0.000	0.000	0.000	0.000	0.000	0.000
182	A	188	PRO	0	-0.026	-0.016	53.175	0.000	0.000	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.007	-0.020	48.937	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	VAL	0	-0.010	-0.001	50.575	0.002	0.002	0.000	0.000	0.000	0.000
185	A	191	VAL	0	0.010	0.004	44.818	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	192	VAL	0	0.014	0.021	45.352	0.002	0.002	0.000	0.000	0.000	0.000
187	A	193	ASP	-1	-0.764	-0.851	41.575	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	194	ILE	0	0.045	0.020	40.888	0.003	0.003	0.000	0.000	0.000	0.000
189	A	195	LYS	1	0.881	0.940	36.006	0.099	0.099	0.000	0.000	0.000	0.000
190	A	196	ALA	0	0.029	0.019	37.753	0.006	0.006	0.000	0.000	0.000	0.000
191	A	197	ASN	0	0.039	0.014	35.461	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.041	-0.035	33.901	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	199	PHE	0	0.026	0.003	35.610	0.008	0.008	0.000	0.000	0.000	0.000
194	A	200	VAL	0	0.021	0.012	36.939	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	201	HIS	0	0.023	-0.007	37.867	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	202	HIS	0	-0.046	-0.031	39.679	0.010	0.010	0.000	0.000	0.000	0.000
197	A	203	MET	0	0.037	0.060	40.931	0.004	0.004	0.000	0.000	0.000	0.000
198	A	204	VAL	0	0.066	0.028	39.762	0.006	0.006	0.000	0.000	0.000	0.000
199	A	205	ARG	1	0.831	0.882	40.703	0.102	0.102	0.000	0.000	0.000	0.000
200	A	206	ASN	0	-0.028	-0.001	44.493	0.008	0.008	0.000	0.000	0.000	0.000
201	A	207	ILE	0	0.020	0.014	44.518	0.004	0.004	0.000	0.000	0.000	0.000
202	A	208	VAL	0	0.016	-0.003	45.423	0.004	0.004	0.000	0.000	0.000	0.000
203	A	209	GLY	0	0.018	0.013	48.201	0.004	0.004	0.000	0.000	0.000	0.000
204	A	210	SER	0	0.031	-0.008	50.451	0.004	0.004	0.000	0.000	0.000	0.000
205	A	211	LEU	0	0.009	0.000	49.018	0.003	0.003	0.000	0.000	0.000	0.000
206	A	212	MET	0	-0.059	-0.022	50.611	0.003	0.003	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.736	-0.835	53.909	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	214	VAL	0	0.001	0.008	55.958	0.002	0.002	0.000	0.000	0.000	0.000
209	A	215	GLY	0	-0.010	-0.013	56.229	0.002	0.002	0.000	0.000	0.000	0.000
210	A	216	ALA	0	-0.030	-0.010	57.420	0.002	0.002	0.000	0.000	0.000	0.000
211	A	217	HIS	0	-0.069	-0.031	59.689	0.002	0.002	0.000	0.000	0.000	0.000
212	A	218	ASN	0	-0.001	0.033	59.690	0.003	0.003	0.000	0.000	0.000	0.000
213	A	219	GLN	0	0.037	0.026	58.580	0.001	0.001	0.000	0.000	0.000	0.000
214	A	220	PRO	0	0.015	0.013	61.124	0.001	0.001	0.000	0.000	0.000	0.000
215	A	221	GLU	-1	-0.757	-0.879	58.904	-0.046	-0.046	0.000	0.000	0.000	0.000
216	A	222	SER	0	-0.015	-0.002	58.298	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	223	TRP	0	-0.007	-0.007	55.504	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	224	ILE	0	0.013	0.009	51.718	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	225	ALA	0	0.061	0.027	53.956	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	226	GLU	-1	-0.774	-0.872	55.627	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	227	LEU	0	0.019	0.007	53.495	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	228	LEU	0	-0.102	-0.018	49.363	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	229	ALA	0	-0.009	-0.010	52.541	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	230	ALA	0	-0.025	-0.004	55.139	0.000	0.000	0.000	0.000	0.000	0.000
225	A	231	LYS	1	0.838	0.940	50.640	0.075	0.075	0.000	0.000	0.000	0.000
226	A	232	ASP	-1	-0.724	-0.835	52.718	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	233	ARG	1	0.787	0.893	48.164	0.079	0.079	0.000	0.000	0.000	0.000
228	A	234	THR	0	-0.146	-0.096	51.389	0.002	0.002	0.000	0.000	0.000	0.000
229	A	235	LEU	0	0.020	0.023	54.275	0.002	0.002	0.000	0.000	0.000	0.000
230	A	236	ALA	0	-0.019	0.008	51.923	0.002	0.002	0.000	0.000	0.000	0.000
231	A	237	ALA	0	0.042	0.032	52.868	0.000	0.000	0.000	0.000	0.000	0.000
232	A	238	ALA	0	0.037	0.027	51.572	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	239	THR	0	-0.011	-0.020	44.924	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	ALA	0	0.009	0.012	46.564	0.002	0.002	0.000	0.000	0.000	0.000
235	A	241	LYS	1	0.930	0.972	45.792	0.058	0.058	0.000	0.000	0.000	0.000
236	A	242	ALA	0	0.049	0.028	40.603	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	243	GLU	-1	-0.911	-0.963	41.403	-0.080	-0.080	0.000	0.000	0.000	0.000
238	A	244	GLY	0	0.020	0.027	42.243	0.000	0.000	0.000	0.000	0.000	0.000
239	A	245	LEU	0	-0.026	-0.003	38.592	0.002	0.002	0.000	0.000	0.000	0.000
240	A	246	TYR	0	0.003	-0.018	37.031	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	247	LEU	0	-0.005	0.003	30.516	0.002	0.002	0.000	0.000	0.000	0.000
242	A	248	VAL	0	-0.007	-0.012	33.707	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	249	ALA	0	0.032	0.016	32.170	0.002	0.002	0.000	0.000	0.000	0.000
244	A	250	VAL	0	-0.013	0.005	28.083	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	251	ASP	-1	-0.811	-0.878	30.074	-0.117	-0.117	0.000	0.000	0.000	0.000
246	A	252	TYR	0	-0.028	-0.054	24.912	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	253	PRO	0	-0.020	0.000	26.302	0.014	0.014	0.000	0.000	0.000	0.000
248	A	254	ASP	-1	-0.846	-0.927	26.833	-0.115	-0.115	0.000	0.000	0.000	0.000
249	A	255	ARG	1	0.875	0.926	22.684	0.230	0.230	0.000	0.000	0.000	0.000
250	A	256	TYR	0	-0.059	-0.047	20.385	0.005	0.005	0.000	0.000	0.000	0.000
251	A	257	ASP	-1	-0.920	-0.958	22.518	-0.102	-0.102	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.027	-0.012	21.779	0.002	0.002	0.000	0.000	0.000	0.000
253	A	259	PRO	0	0.036	0.022	23.920	0.013	0.013	0.000	0.000	0.000	0.000
254	A	260	LYS	1	0.947	0.978	27.153	0.089	0.089	0.000	0.000	0.000	0.000
255	A	261	PRO	0	-0.029	0.012	29.081	0.011	0.011	0.000	0.000	0.000	0.000
256	A	262	PRO	0	0.065	0.033	32.055	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	263	MET	0	0.016	0.020	34.623	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.010	0.043	35.930	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	265	PRO	0	-0.025	-0.032	38.119	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.020	-0.033	38.749	0.005	0.005	0.000	0.000	0.000	0.000
261	A	267	PHE	0	-0.004	-0.009	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.024	0.026	42.042	0.003	0.003	0.000	0.000	0.000	0.000
263	A	269	ALA	0	0.066	0.036	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	270	ASP	-2	-1.545	-1.755	37.435	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	600	CL-	-1	-0.865	-0.883	40.591	-0.107	-0.107	0.000	0.000	0.000	0.000
266	A	601	HOH	0	-0.021	-0.018	34.077	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	602	HOH	0	-0.058	-0.048	56.165	0.001	0.001	0.000	0.000	0.000	0.000
268	A	603	HOH	0	-0.044	-0.036	40.246	0.000	0.000	0.000	0.000	0.000	0.000
269	A	604	HOH	0	-0.034	-0.021	36.173	0.002	0.002	0.000	0.000	0.000	0.000
270	A	605	HOH	0	0.038	0.040	57.633	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	606	HOH	0	0.009	0.001	14.089	-0.020	-0.020	0.000	0.000	0.000	0.000
272	A	607	HOH	0	0.006	0.005	22.889	0.009	0.009	0.000	0.000	0.000	0.000
273	A	608	HOH	0	-0.005	-0.001	46.394	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	609	HOH	0	-0.031	-0.023	27.873	0.001	0.001	0.000	0.000	0.000	0.000
275	A	610	HOH	0	-0.021	-0.018	36.323	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	611	HOH	0	-0.012	-0.009	34.569	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	612	HOH	0	-0.023	-0.044	38.783	0.001	0.001	0.000	0.000	0.000	0.000
278	A	613	HOH	0	-0.003	-0.003	49.885	0.000	0.000	0.000	0.000	0.000	0.000
279	A	614	HOH	0	-0.020	-0.023	45.987	0.001	0.001	0.000	0.000	0.000	0.000
280	A	615	HOH	0	-0.054	-0.038	35.507	0.002	0.002	0.000	0.000	0.000	0.000
281	A	616	HOH	0	-0.024	-0.023	46.924	0.000	0.000	0.000	0.000	0.000	0.000
282	A	617	HOH	0	-0.024	-0.021	56.566	0.000	0.000	0.000	0.000	0.000	0.000
283	A	618	HOH	0	-0.001	-0.003	57.451	0.000	0.000	0.000	0.000	0.000	0.000
284	A	619	HOH	0	0.039	0.026	44.897	0.000	0.000	0.000	0.000	0.000	0.000
285	A	620	HOH	0	0.020	0.007	49.716	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	621	HOH	0	-0.004	-0.014	28.534	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	622	HOH	0	-0.014	-0.010	55.070	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	623	HOH	0	-0.024	-0.018	61.249	0.000	0.000	0.000	0.000	0.000	0.000
289	A	624	HOH	0	-0.004	-0.007	40.017	0.001	0.001	0.000	0.000	0.000	0.000
290	A	625	HOH	0	-0.025	-0.022	38.822	0.001	0.001	0.000	0.000	0.000	0.000
291	A	626	HOH	0	0.015	0.009	28.038	0.000	0.000	0.000	0.000	0.000	0.000
292	A	627	HOH	0	-0.028	-0.018	15.804	0.039	0.039	0.000	0.000	0.000	0.000
293	A	628	HOH	0	0.039	0.018	42.117	0.001	0.001	0.000	0.000	0.000	0.000
294	A	629	HOH	0	0.006	-0.002	30.003	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	630	HOH	0	-0.031	-0.021	25.856	0.003	0.003	0.000	0.000	0.000	0.000
296	A	632	HOH	0	-0.046	-0.034	55.651	0.000	0.000	0.000	0.000	0.000	0.000
297	A	633	HOH	0	0.038	0.025	34.475	0.002	0.002	0.000	0.000	0.000	0.000
298	A	634	HOH	0	0.000	0.007	29.000	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	635	HOH	0	-0.026	-0.019	25.924	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	636	HOH	0	-0.044	-0.034	49.445	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	637	HOH	0	-0.019	-0.016	61.315	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	638	HOH	0	0.035	0.043	57.036	0.000	0.000	0.000	0.000	0.000	0.000
303	A	639	HOH	0	-0.009	-0.016	33.465	0.002	0.002	0.000	0.000	0.000	0.000
304	A	640	HOH	0	-0.040	-0.033	13.749	0.048	0.048	0.000	0.000	0.000	0.000
305	A	641	HOH	0	0.034	0.019	12.732	0.045	0.045	0.000	0.000	0.000	0.000
306	A	642	HOH	0	-0.028	-0.026	50.943	0.001	0.001	0.000	0.000	0.000	0.000
307	A	643	HOH	0	0.001	-0.013	31.886	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	644	HOH	0	0.024	0.012	11.704	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	646	HOH	0	-0.028	-0.020	53.548	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	647	HOH	0	-0.020	-0.011	63.882	0.001	0.001	0.000	0.000	0.000	0.000
311	A	649	HOH	0	-0.069	-0.041	59.218	0.000	0.000	0.000	0.000	0.000	0.000
312	A	650	HOH	0	-0.061	-0.052	62.354	0.000	0.000	0.000	0.000	0.000	0.000
313	A	651	HOH	0	-0.016	0.000	36.484	0.001	0.001	0.000	0.000	0.000	0.000
314	A	652	HOH	0	-0.035	-0.028	24.839	0.003	0.003	0.000	0.000	0.000	0.000
315	A	654	HOH	0	-0.020	-0.020	58.864	0.000	0.000	0.000	0.000	0.000	0.000
316	A	655	HOH	0	0.021	0.019	20.224	0.011	0.011	0.000	0.000	0.000	0.000
317	A	656	HOH	0	-0.036	-0.020	18.428	0.006	0.006	0.000	0.000	0.000	0.000
318	A	657	HOH	0	0.028	0.020	48.218	0.000	0.000	0.000	0.000	0.000	0.000
319	A	659	HOH	0	-0.015	-0.009	48.341	0.001	0.001	0.000	0.000	0.000	0.000
320	A	660	HOH	0	0.003	0.004	29.447	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	661	HOH	0	-0.015	-0.011	56.233	0.000	0.000	0.000	0.000	0.000	0.000
322	A	662	HOH	0	-0.007	-0.006	35.074	0.002	0.002	0.000	0.000	0.000	0.000
323	A	663	HOH	0	0.027	0.014	10.436	0.056	0.056	0.000	0.000	0.000	0.000
324	A	664	HOH	0	-0.001	-0.006	62.994	0.000	0.000	0.000	0.000	0.000	0.000
325	A	665	HOH	0	-0.051	-0.035	34.997	0.002	0.002	0.000	0.000	0.000	0.000
326	A	666	HOH	0	-0.018	-0.014	34.260	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	668	HOH	0	-0.035	-0.024	61.207	0.000	0.000	0.000	0.000	0.000	0.000
328	A	670	HOH	0	-0.050	-0.033	37.601	0.001	0.001	0.000	0.000	0.000	0.000
329	A	671	HOH	0	-0.005	-0.012	29.234	0.003	0.003	0.000	0.000	0.000	0.000
330	A	672	HOH	0	-0.005	-0.001	46.523	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	674	HOH	0	-0.023	-0.026	39.137	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	675	HOH	0	0.010	0.004	63.743	0.000	0.000	0.000	0.000	0.000	0.000
333	A	677	HOH	0	-0.006	-0.021	49.309	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	678	HOH	0	-0.045	-0.034	53.287	0.001	0.001	0.000	0.000	0.000	0.000
335	A	680	HOH	0	0.002	0.009	44.655	0.000	0.000	0.000	0.000	0.000	0.000
336	A	681	HOH	0	-0.063	-0.044	51.863	0.000	0.000	0.000	0.000	0.000	0.000
337	A	682	HOH	0	0.005	0.006	36.980	0.001	0.001	0.000	0.000	0.000	0.000
338	A	684	HOH	0	0.070	0.041	47.208	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	686	HOH	0	-0.003	0.007	58.633	0.001	0.001	0.000	0.000	0.000	0.000
340	A	687	HOH	0	-0.017	-0.024	19.330	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	688	HOH	0	-0.021	-0.008	34.484	0.000	0.000	0.000	0.000	0.000	0.000
342	A	689	HOH	0	-0.026	-0.021	37.760	0.001	0.001	0.000	0.000	0.000	0.000
343	A	690	HOH	0	0.034	0.022	55.521	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	691	HOH	0	-0.063	-0.042	19.813	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	692	HOH	0	-0.058	-0.044	2.924	-0.660	0.356	0.231	-0.610	-0.637	-0.006
346	A	693	HOH	0	0.062	0.033	54.441	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	694	HOH	0	-0.042	-0.046	53.814	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	695	HOH	0	0.025	0.019	49.163	0.000	0.000	0.000	0.000	0.000	0.000
349	A	696	HOH	0	-0.042	-0.034	51.595	0.001	0.001	0.000	0.000	0.000	0.000
350	A	697	HOH	0	-0.014	-0.022	40.463	0.001	0.001	0.000	0.000	0.000	0.000
351	A	698	HOH	0	-0.024	-0.017	55.252	0.000	0.000	0.000	0.000	0.000	0.000
352	A	699	HOH	0	-0.001	0.000	62.977	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	700	HOH	0	0.017	0.020	32.016	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	701	HOH	0	-0.028	-0.026	23.217	0.006	0.006	0.000	0.000	0.000	0.000
355	A	702	HOH	0	0.061	0.044	14.519	0.038	0.038	0.000	0.000	0.000	0.000
356	A	703	HOH	0	0.036	0.022	20.234	0.000	0.000	0.000	0.000	0.000	0.000
357	A	705	HOH	0	0.040	0.035	30.961	-0.004	-0.004	0.000	0.000	0.000	0.000
358	A	706	HOH	0	0.032	0.019	56.425	0.000	0.000	0.000	0.000	0.000	0.000
359	A	708	HOH	0	0.021	0.014	51.556	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	709	HOH	0	-0.018	-0.016	47.279	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	710	HOH	0	-0.005	-0.004	61.241	0.000	0.000	0.000	0.000	0.000	0.000
362	A	711	HOH	0	-0.001	0.004	35.403	0.003	0.003	0.000	0.000	0.000	0.000
363	A	712	HOH	0	0.030	0.020	30.290	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	713	HOH	0	-0.025	-0.019	43.209	0.000	0.000	0.000	0.000	0.000	0.000
365	A	714	HOH	0	-0.035	-0.024	20.488	-0.008	-0.008	0.000	0.000	0.000	0.000
366	A	716	HOH	0	-0.038	-0.026	33.831	0.002	0.002	0.000	0.000	0.000	0.000
367	A	721	HOH	0	-0.012	-0.005	62.255	0.000	0.000	0.000	0.000	0.000	0.000
368	A	722	HOH	0	-0.012	-0.013	32.703	-0.005	-0.005	0.000	0.000	0.000	0.000
369	A	723	HOH	0	-0.037	-0.033	52.751	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	724	HOH	0	0.006	-0.003	27.907	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	725	HOH	0	-0.010	-0.008	45.932	0.001	0.001	0.000	0.000	0.000	0.000
372	A	726	HOH	0	-0.030	-0.021	27.564	0.000	0.000	0.000	0.000	0.000	0.000
373	A	727	HOH	0	-0.034	-0.022	27.587	0.007	0.007	0.000	0.000	0.000	0.000
374	A	729	HOH	0	0.035	0.021	50.347	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	730	HOH	0	-0.028	-0.034	39.563	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	731	HOH	0	-0.032	-0.017	59.570	0.000	0.000	0.000	0.000	0.000	0.000
377	A	732	HOH	0	0.000	0.002	44.094	0.001	0.001	0.000	0.000	0.000	0.000
378	A	735	HOH	0	0.027	0.002	60.885	0.001	0.001	0.000	0.000	0.000	0.000
379	A	736	HOH	0	-0.034	-0.031	11.030	0.002	0.002	0.000	0.000	0.000	0.000
380	A	737	HOH	0	-0.018	-0.005	36.495	0.002	0.002	0.000	0.000	0.000	0.000
381	A	738	HOH	0	-0.017	-0.022	31.480	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	739	HOH	0	0.030	0.022	46.292	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	743	HOH	0	0.024	0.018	33.793	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	744	HOH	0	-0.009	-0.014	58.407	0.000	0.000	0.000	0.000	0.000	0.000
385	A	746	HOH	0	0.018	0.016	51.974	0.000	0.000	0.000	0.000	0.000	0.000
386	A	748	HOH	0	-0.031	-0.014	21.168	0.013	0.013	0.000	0.000	0.000	0.000
387	A	749	HOH	0	0.023	0.011	32.266	0.003	0.003	0.000	0.000	0.000	0.000
388	A	753	HOH	0	-0.040	-0.035	1.996	-0.468	0.308	3.928	-2.399	-2.304	-0.014
389	A	754	HOH	0	-0.044	-0.032	53.952	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	756	HOH	0	0.013	0.002	29.620	0.005	0.005	0.000	0.000	0.000	0.000
391	A	757	HOH	0	0.011	0.007	12.166	-0.012	-0.012	0.000	0.000	0.000	0.000
392	A	758	HOH	0	-0.061	-0.052	33.608	0.002	0.002	0.000	0.000	0.000	0.000
393	A	759	HOH	0	-0.060	-0.036	43.622	0.000	0.000	0.000	0.000	0.000	0.000
394	A	761	HOH	0	0.000	-0.018	61.124	0.001	0.001	0.000	0.000	0.000	0.000
395	A	763	HOH	0	-0.039	-0.042	11.602	0.043	0.043	0.000	0.000	0.000	0.000
396	A	764	HOH	0	-0.027	-0.018	31.056	0.003	0.003	0.000	0.000	0.000	0.000
397	A	766	HOH	0	0.033	0.025	58.117	0.000	0.000	0.000	0.000	0.000	0.000
398	A	769	HOH	0	-0.040	-0.028	52.087	0.001	0.001	0.000	0.000	0.000	0.000
399	A	770	HOH	0	-0.025	-0.022	58.525	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	771	HOH	0	-0.032	-0.032	14.382	-0.027	-0.027	0.000	0.000	0.000	0.000
401	A	772	HOH	0	-0.039	-0.028	24.785	-0.009	-0.009	0.000	0.000	0.000	0.000
402	A	773	HOH	0	0.021	0.022	48.651	0.001	0.001	0.000	0.000	0.000	0.000
403	A	775	HOH	0	-0.059	-0.041	34.221	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	776	HOH	0	-0.035	-0.034	51.383	0.001	0.001	0.000	0.000	0.000	0.000
405	A	778	HOH	0	-0.017	-0.016	20.226	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	779	HOH	0	-0.042	-0.031	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	780	HOH	0	0.037	0.017	43.487	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	781	HOH	0	-0.044	-0.027	56.494	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	782	HOH	0	0.028	0.019	29.685	-0.004	-0.004	0.000	0.000	0.000	0.000
410	A	783	HOH	0	-0.043	-0.050	40.994	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	784	HOH	0	0.017	0.003	27.997	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	785	HOH	0	-0.019	-0.023	62.997	0.000	0.000	0.000	0.000	0.000	0.000
413	A	787	HOH	0	-0.055	-0.037	48.488	0.001	0.001	0.000	0.000	0.000	0.000
414	A	788	HOH	0	-0.042	-0.019	27.973	0.002	0.002	0.000	0.000	0.000	0.000
415	A	789	HOH	0	-0.049	-0.040	20.014	0.009	0.009	0.000	0.000	0.000	0.000
416	A	790	HOH	0	0.031	0.015	38.688	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	792	HOH	0	0.035	0.022	28.041	-0.006	-0.006	0.000	0.000	0.000	0.000
418	A	794	HOH	0	0.022	0.020	50.043	0.000	0.000	0.000	0.000	0.000	0.000
419	A	795	HOH	0	-0.044	-0.035	61.880	0.000	0.000	0.000	0.000	0.000	0.000
420	A	796	HOH	0	-0.032	-0.021	55.743	0.000	0.000	0.000	0.000	0.000	0.000
421	A	797	HOH	0	-0.045	-0.022	47.208	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	799	HOH	0	-0.042	-0.028	56.151	0.000	0.000	0.000	0.000	0.000	0.000
423	A	800	HOH	0	0.000	0.001	34.528	0.001	0.001	0.000	0.000	0.000	0.000
424	A	801	HOH	0	-0.035	-0.023	16.286	0.017	0.017	0.000	0.000	0.000	0.000
425	A	802	HOH	0	0.011	0.016	44.733	0.000	0.000	0.000	0.000	0.000	0.000
426	A	803	HOH	0	-0.021	-0.012	16.105	-0.014	-0.014	0.000	0.000	0.000	0.000
427	A	805	HOH	0	-0.023	-0.014	15.112	0.008	0.008	0.000	0.000	0.000	0.000
428	A	807	HOH	0	0.010	-0.001	11.887	0.035	0.035	0.000	0.000	0.000	0.000
429	A	811	HOH	0	-0.041	-0.030	23.752	0.003	0.003	0.000	0.000	0.000	0.000
430	A	815	HOH	0	0.020	0.019	59.979	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	819	HOH	0	-0.016	-0.010	32.772	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	820	HOH	0	-0.003	-0.010	62.716	0.000	0.000	0.000	0.000	0.000	0.000
433	A	827	HOH	0	-0.028	-0.018	63.255	0.000	0.000	0.000	0.000	0.000	0.000
434	A	831	HOH	0	-0.018	-0.017	36.506	0.002	0.002	0.000	0.000	0.000	0.000
435	A	833	HOH	0	-0.043	-0.030	60.028	0.001	0.001	0.000	0.000	0.000	0.000
436	A	834	HOH	0	-0.025	-0.021	41.519	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	835	HOH	0	-0.036	-0.019	29.067	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	838	HOH	0	-0.016	-0.009	24.617	0.000	0.000	0.000	0.000	0.000	0.000
439	A	840	HOH	0	-0.043	-0.028	10.529	-0.009	-0.009	0.000	0.000	0.000	0.000
440	A	841	HOH	0	-0.023	-0.019	48.369	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	842	HOH	0	-0.077	-0.058	62.319	0.001	0.001	0.000	0.000	0.000	0.000
442	A	843	HOH	0	-0.037	-0.023	49.843	0.000	0.000	0.000	0.000	0.000	0.000
443	A	844	HOH	0	0.021	0.015	54.997	0.000	0.000	0.000	0.000	0.000	0.000
444	A	845	HOH	0	0.000	-0.004	46.249	-0.002	-0.002	0.000	0.000	0.000	0.000
445	A	846	HOH	0	-0.030	-0.039	16.165	-0.015	-0.015	0.000	0.000	0.000	0.000
446	A	847	HOH	0	-0.007	-0.003	49.866	0.001	0.001	0.000	0.000	0.000	0.000
447	A	848	HOH	0	0.011	0.015	40.039	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	853	HOH	0	0.037	0.024	33.104	0.003	0.003	0.000	0.000	0.000	0.000
449	A	854	HOH	0	-0.006	0.004	20.497	0.017	0.017	0.000	0.000	0.000	0.000
450	B	609	HOH	0	-0.035	-0.025	32.447	0.003	0.003	0.000	0.000	0.000	0.000
451	B	614	HOH	0	-0.038	-0.020	36.574	0.002	0.002	0.000	0.000	0.000	0.000
452	B	616	HOH	0	-0.015	-0.016	28.409	0.003	0.003	0.000	0.000	0.000	0.000
453	B	689	HOH	0	-0.020	-0.013	53.035	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:7:PRO)