FMO DATABASE

FMODB ID: P7M8K

Calculation Name: 1USG-A-Xray41

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1USG

Chain ID: A

ChEMBL ID:

UniProt ID: P04816

Base Structure: X-ray

Registration Date: 2019-02-15

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	499
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5686320.668729
FMO2-HF: Nuclear repulsion	5544570.520371
FMO2-HF: Total energy	-141750.148358
FMO2-MP2: Total energy	-142158.692155

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:1:ASP)

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

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.
-41.37	-34.633	7.984	-7.862	-6.858	-0.082

Interaction energy analysis for fragmet #1(A:1:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.137 / q_NPA : -0.059

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	3	ILE	0	0.014	0.022	3.335	2.319	4.080	0.103	-0.871	-0.994	0.000
4	A	4	LYS	1	0.914	0.958	5.718	0.285	0.285	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.052	0.034	8.430	0.305	0.305	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.018	-0.001	11.946	0.027	0.027	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.009	14.855	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.008	-0.010	18.055	0.093	0.093	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.074	0.042	21.108	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.053	-0.010	24.684	0.044	0.044	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.011	-0.001	21.586	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.064	-0.042	27.225	0.021	0.021	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.048	0.027	30.507	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.010	-0.010	33.574	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.027	0.009	31.131	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.042	0.028	30.172	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.006	0.008	30.253	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	TRP	0	0.030	0.001	30.745	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.062	0.028	27.079	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.901	-0.940	25.996	-0.731	-0.731	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.080	-0.003	26.407	-0.070	-0.070	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.841	-0.929	22.903	-0.790	-0.790	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.019	-0.011	20.647	-0.137	-0.137	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.008	-0.022	21.628	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.032	0.016	22.809	-0.119	-0.119	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.019	0.007	18.379	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.817	0.957	17.976	0.769	0.769	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.011	-0.003	18.196	-0.160	-0.160	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.050	0.029	18.411	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.007	-0.002	12.857	-0.279	-0.279	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.885	0.954	14.323	1.251	1.251	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.724	-0.828	16.009	-2.056	-2.056	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.044	0.023	12.410	-0.050	-0.050	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.029	0.007	10.651	-1.098	-1.098	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.056	-0.014	12.533	-0.189	-0.189	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.900	0.959	15.076	2.382	2.382	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.033	0.025	11.812	0.191	0.191	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.044	-0.012	9.152	-1.113	-1.113	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.017	0.011	7.034	1.320	1.320	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.903	0.975	6.854	2.052	2.052	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.041	0.044	7.226	-0.942	-0.942	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.805	-0.861	2.634	-46.152	-42.358	0.824	-2.627	-1.991	-0.029
43	A	43	LYS	1	0.827	0.922	4.791	10.054	10.192	-0.001	-0.008	-0.129	0.000
44	A	44	LEU	0	0.036	0.017	6.627	-1.484	-1.484	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.011	-0.010	7.939	0.569	0.569	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.049	0.037	10.244	0.298	0.298	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.044	-0.017	11.439	0.099	0.099	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.718	-0.814	14.214	-0.922	-0.922	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.051	-0.050	15.155	0.087	0.087	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.716	-0.863	20.347	-0.316	-0.316	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.734	-0.878	24.122	-0.207	-0.207	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.011	-0.002	26.013	0.036	0.036	0.000	0.000	0.000	0.000
53	A	78	CYS	0	-0.125	-0.058	27.210	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.859	-0.921	29.607	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.016	-0.005	29.602	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.978	0.994	29.370	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.002	0.036	27.240	0.036	0.036	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.019	0.021	25.327	0.008	0.008	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.003	0.017	24.358	0.014	0.014	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.019	-0.009	24.300	0.056	0.056	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.005	0.005	20.109	0.078	0.078	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.051	0.030	19.902	0.030	0.030	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.027	0.005	19.560	0.113	0.113	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.880	0.952	17.734	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.013	0.014	14.907	0.119	0.119	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.016	0.017	14.681	0.145	0.145	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.036	-0.020	15.296	0.306	0.306	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.909	-0.945	12.649	0.905	0.905	0.000	0.000	0.000	0.000
69	A	69	GLY	0	-0.050	-0.019	10.831	0.294	0.294	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.101	-0.043	10.041	0.140	0.140	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.985	0.990	8.201	-2.200	-2.200	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.058	-0.052	8.224	-0.339	-0.339	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.011	0.013	13.394	-0.095	-0.095	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.043	-0.013	16.297	-0.032	-0.032	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.065	0.044	18.710	0.031	0.031	0.000	0.000	0.000	0.000
76	A	76	HIS	0	-0.055	-0.018	21.952	0.025	0.025	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.087	0.024	24.267	-0.028	-0.028	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.069	0.040	29.404	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.028	-0.009	31.027	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.017	0.009	27.412	0.036	0.036	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.050	0.001	25.245	0.012	0.012	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.008	0.013	26.605	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.006	0.017	28.198	0.021	0.021	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.020	0.017	23.417	0.050	0.050	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.004	-0.022	23.559	0.028	0.028	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.825	-0.891	24.312	0.057	0.057	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.012	0.015	21.380	0.035	0.035	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.015	-0.057	19.040	0.050	0.050	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.755	-0.872	20.176	0.019	0.019	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.954	-0.968	22.254	0.362	0.362	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.987	-1.005	18.236	0.972	0.972	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.043	0.001	17.572	0.138	0.138	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.074	-0.037	15.011	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.039	-0.011	14.903	-0.077	-0.077	0.000	0.000	0.000	0.000
95	A	96	MET	0	-0.002	0.006	16.828	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.026	-0.015	18.000	0.021	0.021	0.000	0.000	0.000	0.000
97	A	98	SER	0	-0.004	-0.008	20.902	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	99	PRO	0	0.011	0.004	22.824	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.053	0.027	25.555	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.006	-0.018	28.572	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.083	-0.042	31.634	0.025	0.025	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.061	0.014	32.495	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.063	0.012	32.917	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.892	-0.948	33.576	-0.116	-0.116	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.002	0.025	26.665	0.019	0.019	0.000	0.000	0.000	0.000
106	A	107	THR	0	-0.021	-0.015	27.807	0.026	0.026	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.031	0.001	30.141	0.020	0.020	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.831	0.919	28.129	0.102	0.102	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.041	0.032	30.342	0.038	0.038	0.000	0.000	0.000	0.000
110	A	111	TYR	0	-0.081	-0.040	25.414	0.029	0.029	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.061	-0.049	23.804	-0.111	-0.111	0.000	0.000	0.000	0.000
112	A	113	HIS	0	0.009	0.011	18.652	-0.055	-0.055	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.003	0.008	20.391	-0.088	-0.088	0.000	0.000	0.000	0.000
114	A	115	MET	0	-0.005	0.010	21.195	-0.042	-0.042	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.809	0.911	23.775	0.370	0.370	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.009	0.005	23.054	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.024	0.021	25.887	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.002	0.009	29.289	0.028	0.028	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.020	0.006	32.234	0.020	0.020	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.736	-0.841	34.740	-0.311	-0.311	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.016	0.005	38.182	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	123	SER	0	-0.003	0.008	36.045	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	GLN	0	0.063	0.043	38.183	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.029	0.025	41.053	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	PRO	0	-0.001	-0.007	39.987	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	THR	0	0.038	0.023	38.645	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.006	-0.002	41.163	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.010	0.002	44.825	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.892	0.960	37.507	0.476	0.476	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.009	0.007	43.906	0.010	0.010	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.027	-0.024	45.285	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.003	0.004	46.498	0.009	0.009	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.933	-0.951	42.532	-0.404	-0.404	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.064	-0.041	45.626	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.056	-0.021	48.517	0.009	0.009	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.878	0.962	49.946	0.314	0.314	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.015	0.017	52.857	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.014	-0.026	55.854	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.769	0.876	58.880	0.167	0.167	0.000	0.000	0.000	0.000
140	A	141	ILE	0	0.028	0.025	53.979	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.009	0.000	57.488	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	ILE	0	-0.039	-0.012	52.151	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.031	-0.016	54.857	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	HIS	0	0.056	0.032	52.635	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.739	-0.848	52.759	-0.162	-0.162	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.919	0.955	54.452	0.126	0.126	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.078	-0.001	51.032	0.010	0.010	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.005	-0.009	46.376	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	150	TYR	0	-0.039	-0.016	43.249	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.088	0.038	46.659	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.784	-0.884	49.277	-0.148	-0.148	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.015	0.009	46.144	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.012	0.000	42.704	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.012	0.004	46.342	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.817	0.908	48.546	0.154	0.154	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.079	0.055	43.120	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.014	0.006	46.226	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	159	GLN	0	-0.045	-0.052	47.915	0.004	0.004	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.845	-0.913	46.985	-0.195	-0.195	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.042	0.026	46.437	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.014	0.003	47.055	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.920	0.961	50.206	0.172	0.172	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.019	0.006	47.544	0.005	0.005	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.061	-0.026	48.089	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ASN	0	-0.066	-0.031	49.836	0.007	0.007	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.020	0.027	52.540	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ASN	0	-0.035	-0.027	54.387	0.012	0.012	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.019	-0.012	54.107	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.040	-0.006	57.265	0.008	0.008	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.023	-0.034	59.719	0.009	0.009	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.018	0.014	52.667	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.759	-0.838	57.766	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.037	0.041	57.472	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.051	-0.026	57.565	0.007	0.007	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.006	-0.008	58.651	0.001	0.001	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.031	0.023	56.046	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.010	0.001	58.039	0.008	0.008	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.851	-0.910	60.223	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.878	0.946	61.858	0.133	0.133	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.808	-0.851	64.407	-0.119	-0.119	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.039	0.006	59.740	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.043	-0.030	65.285	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	0.052	0.020	68.020	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.024	0.015	60.485	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.033	0.012	62.688	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.007	-0.004	65.701	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.930	0.966	63.976	0.134	0.134	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.029	0.007	60.993	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.866	0.950	64.871	0.140	0.140	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.906	0.951	67.634	0.119	0.119	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.934	-0.946	65.306	-0.136	-0.136	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.034	-0.012	65.433	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.001	0.008	59.930	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.770	-0.867	58.567	-0.207	-0.207	0.000	0.000	0.000	0.000
195	A	196	PHE	0	0.041	0.011	51.010	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.020	-0.018	55.635	0.009	0.009	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.003	-0.017	46.163	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	TYR	0	-0.010	-0.033	52.190	0.015	0.015	0.000	0.000	0.000	0.000
199	A	200	GLY	0	-0.009	0.000	49.608	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.014	-0.019	49.854	0.014	0.014	0.000	0.000	0.000	0.000
201	A	202	TYR	0	-0.027	-0.003	47.248	-0.007	-0.007	0.000	0.000	0.000	0.000
202	A	203	TYR	0	0.059	0.020	50.186	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	PRO	0	-0.020	-0.003	52.725	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.698	-0.806	55.446	-0.157	-0.157	0.000	0.000	0.000	0.000
205	A	206	MET	0	0.022	0.029	52.543	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.050	0.017	55.825	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.036	-0.027	57.678	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	MET	0	-0.001	0.009	57.874	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	LEU	0	0.023	0.003	55.483	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.976	1.003	60.007	0.149	0.149	0.000	0.000	0.000	0.000
211	A	212	GLN	0	-0.021	-0.011	62.945	0.007	0.007	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.056	0.041	62.021	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.792	0.890	58.426	0.207	0.207	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.031	-0.010	64.781	0.005	0.005	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.006	-0.004	67.668	0.005	0.005	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.018	0.006	67.368	0.002	0.002	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.025	-0.002	62.961	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.934	0.951	62.582	0.186	0.186	0.000	0.000	0.000	0.000
219	A	220	THR	0	-0.071	-0.026	58.517	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.013	0.000	53.410	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	PHE	0	0.009	-0.011	54.856	0.006	0.006	0.000	0.000	0.000	0.000
222	A	223	MET	0	-0.001	0.008	46.170	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.036	0.019	49.317	0.015	0.015	0.000	0.000	0.000	0.000
224	A	225	PRO	0	-0.001	0.016	44.784	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.717	-0.854	40.426	-0.363	-0.363	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.014	0.007	44.366	0.006	0.006	0.000	0.000	0.000	0.000
227	A	228	VAL	0	-0.003	-0.027	46.725	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.005	0.012	47.079	0.006	0.006	0.000	0.000	0.000	0.000
229	A	230	ASN	0	0.008	-0.009	47.015	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.071	0.031	49.455	0.004	0.004	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.044	-0.026	51.103	0.009	0.009	0.000	0.000	0.000	0.000
232	A	233	LEU	0	0.001	0.001	52.160	0.012	0.012	0.000	0.000	0.000	0.000
233	A	234	SER	0	0.010	-0.009	54.293	0.010	0.010	0.000	0.000	0.000	0.000
234	A	235	ASN	0	-0.021	0.005	56.207	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.063	-0.003	56.509	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	ALA	0	-0.043	-0.032	58.031	0.007	0.007	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.031	0.031	59.650	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.874	-0.964	58.977	-0.207	-0.207	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.096	-0.038	59.625	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	241	ALA	0	0.024	0.009	54.764	-0.002	-0.002	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.822	-0.859	54.822	-0.275	-0.275	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.059	0.035	53.657	0.009	0.009	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.066	0.005	50.549	0.001	0.001	0.000	0.000	0.000	0.000
244	A	245	LEU	0	0.017	0.005	48.254	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	246	VAL	0	-0.008	-0.008	45.350	0.013	0.013	0.000	0.000	0.000	0.000
246	A	247	THR	0	-0.010	-0.004	41.806	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.005	-0.001	40.820	0.021	0.021	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.041	0.033	35.286	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.943	0.977	34.639	0.605	0.605	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.906	0.950	35.065	0.430	0.430	0.000	0.000	0.000	0.000
251	A	252	TYR	0	0.039	0.009	30.493	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	253	ASP	-1	-0.868	-0.921	31.856	-0.688	-0.688	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.032	-0.037	32.905	0.024	0.024	0.000	0.000	0.000	0.000
254	A	255	ASP	-1	-0.850	-0.900	31.527	-0.816	-0.816	0.000	0.000	0.000	0.000
255	A	256	PRO	0	0.012	-0.010	32.512	-0.040	-0.040	0.000	0.000	0.000	0.000
256	A	257	ALA	0	-0.009	0.000	28.776	-0.031	-0.031	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.023	-0.014	27.700	-0.171	-0.171	0.000	0.000	0.000	0.000
258	A	259	GLN	0	-0.049	-0.034	29.011	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	GLY	0	0.070	0.055	26.923	0.012	0.012	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.007	0.014	23.873	-0.018	-0.018	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.019	-0.013	26.424	0.031	0.031	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.936	-0.973	29.042	-0.822	-0.822	0.000	0.000	0.000	0.000
263	A	264	ALA	0	-0.035	-0.010	24.687	0.030	0.030	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.001	0.004	25.602	0.028	0.028	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.968	0.984	28.100	0.715	0.715	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.039	-0.010	28.480	0.057	0.057	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.924	-0.950	25.097	-1.075	-1.075	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.851	0.914	28.542	0.653	0.653	0.000	0.000	0.000	0.000
269	A	270	LYS	1	0.893	0.970	24.257	1.046	1.046	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.801	-0.873	30.508	-0.583	-0.583	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.011	0.016	30.401	-0.029	-0.029	0.000	0.000	0.000	0.000
272	A	273	SER	0	-0.001	-0.035	31.432	-0.012	-0.012	0.000	0.000	0.000	0.000
273	A	274	GLY	0	0.013	0.005	32.212	0.022	0.022	0.000	0.000	0.000	0.000
274	A	275	PRO	0	0.013	-0.009	30.827	-0.057	-0.057	0.000	0.000	0.000	0.000
275	A	276	TYR	0	0.033	0.000	27.795	-0.047	-0.047	0.000	0.000	0.000	0.000
276	A	277	VAL	0	0.023	0.041	26.192	-0.069	-0.069	0.000	0.000	0.000	0.000
277	A	278	TRP	0	-0.006	-0.017	25.223	-0.146	-0.146	0.000	0.000	0.000	0.000
278	A	279	ILE	0	-0.025	-0.005	25.460	-0.081	-0.081	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.020	0.006	21.222	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.084	-0.055	21.139	-0.176	-0.176	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.035	0.008	20.561	-0.171	-0.171	0.000	0.000	0.000	0.000
282	A	283	ALA	0	0.005	0.018	20.281	-0.077	-0.077	0.000	0.000	0.000	0.000
283	A	284	VAL	0	-0.005	-0.004	15.329	-0.124	-0.124	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.066	0.023	16.236	-0.137	-0.137	0.000	0.000	0.000	0.000
285	A	286	SER	0	-0.024	-0.008	17.608	-0.078	-0.078	0.000	0.000	0.000	0.000
286	A	287	LEU	0	0.028	0.022	12.334	0.003	0.003	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.003	-0.001	12.697	-0.217	-0.217	0.000	0.000	0.000	0.000
288	A	289	THR	0	0.016	0.009	13.485	-0.172	-0.172	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.041	0.032	15.342	-0.024	-0.024	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.022	0.010	9.329	0.040	0.040	0.000	0.000	0.000	0.000
291	A	292	GLU	-1	-0.913	-0.972	11.298	-3.926	-3.926	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.745	0.855	12.603	1.519	1.519	0.000	0.000	0.000	0.000
293	A	294	THR	0	-0.028	-0.038	13.757	0.154	0.154	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.090	-0.044	10.636	0.229	0.229	0.000	0.000	0.000	0.000
295	A	296	SER	0	-0.008	-0.018	10.401	0.165	0.165	0.000	0.000	0.000	0.000
296	A	297	ASP	-1	-0.851	-0.937	7.720	1.203	1.203	0.000	0.000	0.000	0.000
297	A	298	GLU	-1	-0.851	-0.930	9.739	0.387	0.387	0.000	0.000	0.000	0.000
298	A	299	PRO	0	0.050	0.010	12.368	-0.327	-0.327	0.000	0.000	0.000	0.000
299	A	300	LEU	0	0.034	0.030	14.969	-0.166	-0.166	0.000	0.000	0.000	0.000
300	A	301	ALA	0	-0.016	-0.026	15.506	-0.073	-0.073	0.000	0.000	0.000	0.000
301	A	302	LEU	0	-0.006	0.019	12.009	-0.141	-0.141	0.000	0.000	0.000	0.000
302	A	303	VAL	0	0.035	0.013	16.582	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.901	0.975	19.248	0.222	0.222	0.000	0.000	0.000	0.000
304	A	305	ASP	-1	-0.736	-0.829	18.392	-1.355	-1.355	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.006	0.003	18.374	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	307	LYS	1	0.754	0.876	21.540	0.411	0.411	0.000	0.000	0.000	0.000
307	A	308	ALA	0	-0.033	-0.002	23.662	0.038	0.038	0.000	0.000	0.000	0.000
308	A	309	ASN	0	-0.067	-0.038	21.277	0.082	0.082	0.000	0.000	0.000	0.000
309	A	310	GLY	0	0.023	0.020	23.879	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	311	ALA	0	-0.011	-0.007	20.851	-0.137	-0.137	0.000	0.000	0.000	0.000
311	A	312	ASN	0	-0.034	-0.021	22.248	0.215	0.215	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.026	-0.018	22.158	-0.124	-0.124	0.000	0.000	0.000	0.000
313	A	314	VAL	0	0.027	0.019	23.686	0.084	0.084	0.000	0.000	0.000	0.000
314	A	315	ILE	0	-0.024	0.007	26.022	0.094	0.094	0.000	0.000	0.000	0.000
315	A	316	GLY	0	0.020	0.025	27.624	0.084	0.084	0.000	0.000	0.000	0.000
316	A	317	PRO	0	-0.022	-0.011	26.789	-0.067	-0.067	0.000	0.000	0.000	0.000
317	A	318	LEU	0	-0.009	0.011	24.280	0.081	0.081	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.017	-0.031	26.166	-0.059	-0.059	0.000	0.000	0.000	0.000
319	A	320	TRP	0	-0.022	-0.013	22.580	0.011	0.011	0.000	0.000	0.000	0.000
320	A	321	ASP	-1	-0.831	-0.914	27.807	-0.362	-0.362	0.000	0.000	0.000	0.000
321	A	322	GLU	-1	-0.848	-0.954	28.109	-0.363	-0.363	0.000	0.000	0.000	0.000
322	A	323	LYS	1	0.785	0.897	28.172	0.229	0.229	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.055	0.046	26.112	0.013	0.013	0.000	0.000	0.000	0.000
324	A	325	ASP	-1	-0.751	-0.831	26.689	-0.408	-0.408	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.004	-0.005	26.748	-0.014	-0.014	0.000	0.000	0.000	0.000
326	A	327	LYS	1	0.952	0.977	29.776	0.528	0.528	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.004	-0.006	32.181	-0.037	-0.037	0.000	0.000	0.000	0.000
328	A	329	PHE	0	0.010	0.012	30.479	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	330	ASP	-1	-0.777	-0.854	33.582	-0.443	-0.443	0.000	0.000	0.000	0.000
330	A	331	PHE	0	-0.019	-0.006	35.393	-0.035	-0.035	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.008	-0.009	37.601	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	333	VAL	0	-0.010	-0.003	39.493	0.024	0.024	0.000	0.000	0.000	0.000
333	A	334	PHE	0	-0.047	-0.028	39.647	-0.016	-0.016	0.000	0.000	0.000	0.000
334	A	335	GLN	0	0.018	0.003	45.327	0.009	0.009	0.000	0.000	0.000	0.000
335	A	336	TRP	0	-0.016	-0.021	46.808	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	337	HIS	1	0.843	0.886	49.707	0.310	0.310	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.040	0.013	53.318	0.002	0.002	0.000	0.000	0.000	0.000
338	A	339	ASP	-1	-0.856	-0.897	53.036	-0.273	-0.273	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.035	-0.013	51.999	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	SER	0	-0.093	-0.057	48.722	-0.016	-0.016	0.000	0.000	0.000	0.000
341	A	342	SER	0	0.031	-0.004	45.837	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	THR	0	-0.019	-0.009	45.346	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	344	LYN	0	0.042	0.028	37.540	0.007	0.007	0.000	0.000	0.000	0.000
344	A	345	ALA	0	-0.008	0.001	43.497	0.011	0.011	0.000	0.000	0.000	0.000
345	A	0	NME	0	0.027	0.052	45.410	0.006	0.006	0.000	0.000	0.000	0.000
346	A	2001	HOH	0	0.013	0.012	4.373	-3.707	-3.631	0.000	-0.034	-0.042	0.000
347	A	2002	HOH	0	-0.065	-0.054	6.663	0.382	0.382	0.000	0.000	0.000	0.000
348	A	2003	HOH	0	-0.013	-0.016	2.276	4.317	4.582	2.661	-1.569	-1.356	-0.017
349	A	2004	HOH	0	-0.009	-0.008	3.226	0.029	0.264	0.015	-0.101	-0.148	0.000
350	A	2005	HOH	0	-0.001	-0.002	7.948	0.263	0.263	0.000	0.000	0.000	0.000
351	A	2006	HOH	0	0.022	0.008	5.247	-0.505	-0.505	0.000	0.000	0.000	0.000
352	A	2007	HOH	0	-0.027	-0.018	30.892	0.009	0.009	0.000	0.000	0.000	0.000
353	A	2008	HOH	0	-0.013	-0.015	31.604	-0.006	-0.006	0.000	0.000	0.000	0.000
354	A	2009	HOH	0	-0.047	-0.030	37.385	0.009	0.009	0.000	0.000	0.000	0.000
355	A	2010	HOH	0	-0.035	-0.027	31.711	0.011	0.011	0.000	0.000	0.000	0.000
356	A	2011	HOH	0	-0.033	-0.026	26.328	-0.011	-0.011	0.000	0.000	0.000	0.000
357	A	2012	HOH	0	-0.026	-0.018	23.003	0.027	0.027	0.000	0.000	0.000	0.000
358	A	2013	HOH	0	-0.038	-0.025	15.892	0.074	0.074	0.000	0.000	0.000	0.000
359	A	2014	HOH	0	-0.074	-0.101	21.545	0.010	0.010	0.000	0.000	0.000	0.000
360	A	2017	HOH	0	-0.037	-0.024	15.288	-0.029	-0.029	0.000	0.000	0.000	0.000
361	A	2018	HOH	0	-0.055	-0.036	18.284	0.063	0.063	0.000	0.000	0.000	0.000
362	A	2019	HOH	0	-0.038	-0.028	22.755	0.059	0.059	0.000	0.000	0.000	0.000
363	A	2020	HOH	0	-0.014	-0.019	20.167	-0.069	-0.069	0.000	0.000	0.000	0.000
364	A	2021	HOH	0	-0.050	-0.034	16.807	0.111	0.111	0.000	0.000	0.000	0.000
365	A	2022	HOH	0	-0.028	-0.016	13.043	0.224	0.224	0.000	0.000	0.000	0.000
366	A	2023	HOH	0	-0.051	-0.046	4.828	1.975	1.975	0.000	0.000	0.000	0.000
367	A	2024	HOH	0	-0.047	-0.036	5.238	1.580	1.580	0.000	0.000	0.000	0.000
368	A	2027	HOH	0	-0.041	-0.034	5.623	1.229	1.229	0.000	0.000	0.000	0.000
369	A	2028	HOH	0	-0.011	-0.011	6.195	-0.066	-0.066	0.000	0.000	0.000	0.000
370	A	2029	HOH	0	-0.051	-0.044	2.031	-7.657	-7.189	4.382	-2.652	-2.198	-0.036
371	A	2030	HOH	0	0.025	0.020	8.947	-0.188	-0.188	0.000	0.000	0.000	0.000
372	A	2031	HOH	0	-0.056	-0.042	11.486	0.063	0.063	0.000	0.000	0.000	0.000
373	A	2032	HOH	0	-0.035	-0.032	13.118	0.024	0.024	0.000	0.000	0.000	0.000
374	A	2033	HOH	0	0.053	0.033	13.504	-0.221	-0.221	0.000	0.000	0.000	0.000
375	A	2034	HOH	0	-0.028	-0.025	19.331	0.038	0.038	0.000	0.000	0.000	0.000
376	A	2035	HOH	0	-0.044	-0.043	19.208	-0.053	-0.053	0.000	0.000	0.000	0.000
377	A	2037	HOH	0	0.022	0.017	21.503	0.016	0.016	0.000	0.000	0.000	0.000
378	A	2038	HOH	0	-0.033	-0.030	28.528	0.014	0.014	0.000	0.000	0.000	0.000
379	A	2040	HOH	0	-0.076	-0.076	25.995	0.019	0.019	0.000	0.000	0.000	0.000
380	A	2041	HOH	0	-0.046	-0.034	22.691	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	2042	HOH	0	-0.025	-0.014	13.761	0.108	0.108	0.000	0.000	0.000	0.000
382	A	2044	HOH	0	-0.030	-0.026	32.482	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	2045	HOH	0	-0.029	-0.019	27.882	0.010	0.010	0.000	0.000	0.000	0.000
384	A	2047	HOH	0	0.008	-0.013	28.759	0.017	0.017	0.000	0.000	0.000	0.000
385	A	2048	HOH	0	-0.016	-0.015	30.373	0.016	0.016	0.000	0.000	0.000	0.000
386	A	2050	HOH	0	-0.034	-0.025	29.842	0.005	0.005	0.000	0.000	0.000	0.000
387	A	2051	HOH	0	-0.046	-0.039	28.681	-0.009	-0.009	0.000	0.000	0.000	0.000
388	A	2053	HOH	0	0.014	0.011	22.908	-0.033	-0.033	0.000	0.000	0.000	0.000
389	A	2054	HOH	0	-0.034	-0.033	24.521	-0.006	-0.006	0.000	0.000	0.000	0.000
390	A	2055	HOH	0	0.008	0.001	29.448	0.020	0.020	0.000	0.000	0.000	0.000
391	A	2056	HOH	0	0.003	0.002	30.329	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	2057	HOH	0	0.001	-0.003	34.695	0.015	0.015	0.000	0.000	0.000	0.000
393	A	2058	HOH	0	0.041	0.029	32.357	-0.003	-0.003	0.000	0.000	0.000	0.000
394	A	2059	HOH	0	-0.045	-0.034	41.585	0.005	0.005	0.000	0.000	0.000	0.000
395	A	2060	HOH	0	0.038	0.025	35.530	0.000	0.000	0.000	0.000	0.000	0.000
396	A	2061	HOH	0	-0.018	0.003	37.127	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	2062	HOH	0	-0.017	-0.012	41.469	0.005	0.005	0.000	0.000	0.000	0.000
398	A	2063	HOH	0	-0.048	-0.034	41.758	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	2065	HOH	0	-0.015	-0.020	41.970	0.003	0.003	0.000	0.000	0.000	0.000
400	A	2066	HOH	0	0.026	0.017	37.148	-0.007	-0.007	0.000	0.000	0.000	0.000
401	A	2068	HOH	0	-0.028	-0.022	42.397	-0.002	-0.002	0.000	0.000	0.000	0.000
402	A	2069	HOH	0	0.021	0.000	37.722	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	2070	HOH	0	0.005	0.002	41.496	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	2071	HOH	0	-0.007	-0.009	49.448	0.006	0.006	0.000	0.000	0.000	0.000
405	A	2072	HOH	0	-0.048	-0.041	50.598	0.004	0.004	0.000	0.000	0.000	0.000
406	A	2073	HOH	0	0.021	0.019	43.457	0.005	0.005	0.000	0.000	0.000	0.000
407	A	2074	HOH	0	-0.036	-0.024	51.047	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	2076	HOH	0	0.008	0.009	57.103	-0.003	-0.003	0.000	0.000	0.000	0.000
409	A	2077	HOH	0	-0.006	-0.018	52.690	0.004	0.004	0.000	0.000	0.000	0.000
410	A	2078	HOH	0	0.005	-0.017	50.315	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	2079	HOH	0	-0.006	-0.008	56.069	0.000	0.000	0.000	0.000	0.000	0.000
412	A	2080	HOH	0	-0.037	-0.035	47.103	0.000	0.000	0.000	0.000	0.000	0.000
413	A	2081	HOH	0	0.042	0.023	50.705	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	2082	HOH	0	-0.011	-0.009	44.215	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	2083	HOH	0	-0.017	-0.019	55.089	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	2084	HOH	0	-0.039	-0.028	45.655	0.003	0.003	0.000	0.000	0.000	0.000
417	A	2085	HOH	0	-0.023	-0.002	50.232	0.004	0.004	0.000	0.000	0.000	0.000
418	A	2087	HOH	0	-0.036	-0.025	49.410	0.003	0.003	0.000	0.000	0.000	0.000
419	A	2088	HOH	0	-0.043	-0.022	49.346	0.003	0.003	0.000	0.000	0.000	0.000
420	A	2089	HOH	0	-0.025	-0.022	51.190	0.001	0.001	0.000	0.000	0.000	0.000
421	A	2090	HOH	0	-0.036	-0.027	45.737	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	2092	HOH	0	0.013	0.004	56.604	0.000	0.000	0.000	0.000	0.000	0.000
423	A	2093	HOH	0	0.011	0.015	55.892	0.001	0.001	0.000	0.000	0.000	0.000
424	A	2094	HOH	0	-0.027	-0.017	62.276	0.002	0.002	0.000	0.000	0.000	0.000
425	A	2095	HOH	0	-0.092	-0.081	62.048	0.001	0.001	0.000	0.000	0.000	0.000
426	A	2096	HOH	0	-0.106	-0.075	61.730	0.002	0.002	0.000	0.000	0.000	0.000
427	A	2097	HOH	0	-0.062	-0.039	62.223	0.001	0.001	0.000	0.000	0.000	0.000
428	A	2098	HOH	0	-0.018	-0.013	59.329	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	2099	HOH	0	-0.025	-0.026	63.152	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	2100	HOH	0	-0.032	-0.027	58.992	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	2101	HOH	0	0.026	0.016	65.793	-0.001	-0.001	0.000	0.000	0.000	0.000
432	A	2102	HOH	0	-0.021	-0.031	59.633	0.001	0.001	0.000	0.000	0.000	0.000
433	A	2103	HOH	0	-0.048	-0.032	71.834	0.002	0.002	0.000	0.000	0.000	0.000
434	A	2104	HOH	0	-0.004	-0.013	66.538	-0.001	-0.001	0.000	0.000	0.000	0.000
435	A	2105	HOH	0	-0.045	-0.039	69.446	0.002	0.002	0.000	0.000	0.000	0.000
436	A	2106	HOH	0	-0.021	-0.015	69.279	-0.002	-0.002	0.000	0.000	0.000	0.000
437	A	2107	HOH	0	-0.020	-0.012	70.729	-0.001	-0.001	0.000	0.000	0.000	0.000
438	A	2108	HOH	0	-0.035	-0.026	69.415	-0.002	-0.002	0.000	0.000	0.000	0.000
439	A	2110	HOH	0	0.009	0.004	44.220	0.009	0.009	0.000	0.000	0.000	0.000
440	A	2111	HOH	0	0.009	0.002	48.282	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	2112	HOH	0	-0.057	-0.036	56.126	0.002	0.002	0.000	0.000	0.000	0.000
442	A	2113	HOH	0	-0.007	-0.008	53.672	-0.004	-0.004	0.000	0.000	0.000	0.000
443	A	2114	HOH	0	-0.025	-0.023	54.348	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	2115	HOH	0	-0.059	-0.044	64.902	0.001	0.001	0.000	0.000	0.000	0.000
445	A	2116	HOH	0	-0.024	-0.015	66.212	-0.002	-0.002	0.000	0.000	0.000	0.000
446	A	2117	HOH	0	-0.020	-0.013	70.328	0.002	0.002	0.000	0.000	0.000	0.000
447	A	2118	HOH	0	0.039	0.025	64.619	-0.001	-0.001	0.000	0.000	0.000	0.000
448	A	2122	HOH	0	0.007	-0.004	55.470	0.002	0.002	0.000	0.000	0.000	0.000
449	A	2123	HOH	0	-0.054	-0.037	38.420	-0.005	-0.005	0.000	0.000	0.000	0.000
450	A	2124	HOH	0	-0.075	-0.069	37.920	-0.008	-0.008	0.000	0.000	0.000	0.000
451	A	2125	HOH	0	-0.010	-0.006	41.292	0.008	0.008	0.000	0.000	0.000	0.000
452	A	2126	HOH	0	-0.057	-0.043	47.885	0.003	0.003	0.000	0.000	0.000	0.000
453	A	2128	HOH	0	0.061	0.046	46.552	0.006	0.006	0.000	0.000	0.000	0.000
454	A	2129	HOH	0	0.013	0.003	52.289	0.000	0.000	0.000	0.000	0.000	0.000
455	A	2130	HOH	0	-0.004	-0.008	62.923	0.002	0.002	0.000	0.000	0.000	0.000
456	A	2131	HOH	0	0.038	0.022	63.711	0.000	0.000	0.000	0.000	0.000	0.000
457	A	2132	HOH	0	-0.009	-0.002	58.666	0.003	0.003	0.000	0.000	0.000	0.000
458	A	2134	HOH	0	-0.009	-0.012	56.796	0.000	0.000	0.000	0.000	0.000	0.000
459	A	2135	HOH	0	-0.032	-0.034	54.846	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	2136	HOH	0	-0.018	-0.010	52.913	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	2137	HOH	0	-0.035	-0.027	38.652	0.002	0.002	0.000	0.000	0.000	0.000
462	A	2138	HOH	0	-0.004	-0.009	33.880	0.015	0.015	0.000	0.000	0.000	0.000
463	A	2139	HOH	0	0.022	0.020	31.908	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	2140	HOH	0	-0.015	-0.017	26.705	-0.036	-0.036	0.000	0.000	0.000	0.000
465	A	2141	HOH	0	-0.005	-0.002	25.746	0.025	0.025	0.000	0.000	0.000	0.000
466	A	2142	HOH	0	-0.037	-0.027	26.274	-0.031	-0.031	0.000	0.000	0.000	0.000
467	A	2143	HOH	0	-0.036	-0.024	22.969	-0.050	-0.050	0.000	0.000	0.000	0.000
468	A	2144	HOH	0	0.012	0.001	29.444	-0.022	-0.022	0.000	0.000	0.000	0.000
469	A	2145	HOH	0	-0.003	-0.017	31.780	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	2146	HOH	0	-0.014	-0.010	35.769	0.001	0.001	0.000	0.000	0.000	0.000
471	A	2148	HOH	0	0.019	0.003	19.808	0.083	0.083	0.000	0.000	0.000	0.000
472	A	2149	HOH	0	-0.046	-0.033	9.092	-0.511	-0.511	0.000	0.000	0.000	0.000
473	A	2150	HOH	0	0.001	0.028	15.290	-0.130	-0.130	0.000	0.000	0.000	0.000
474	A	2151	HOH	0	-0.029	-0.024	18.902	0.065	0.065	0.000	0.000	0.000	0.000
475	A	2152	HOH	0	-0.025	-0.016	24.710	0.015	0.015	0.000	0.000	0.000	0.000
476	A	2153	HOH	0	-0.045	-0.050	19.680	0.059	0.059	0.000	0.000	0.000	0.000
477	A	2154	HOH	0	-0.001	-0.005	25.581	0.005	0.005	0.000	0.000	0.000	0.000
478	A	2155	HOH	0	-0.029	-0.014	23.727	-0.051	-0.051	0.000	0.000	0.000	0.000
479	A	2156	HOH	0	0.018	0.015	26.060	-0.031	-0.031	0.000	0.000	0.000	0.000
480	A	2157	HOH	0	-0.081	-0.061	29.955	0.024	0.024	0.000	0.000	0.000	0.000
481	A	2158	HOH	0	-0.001	-0.012	31.520	0.024	0.024	0.000	0.000	0.000	0.000
482	A	2159	HOH	0	-0.045	-0.031	30.090	0.021	0.021	0.000	0.000	0.000	0.000
483	A	2161	HOH	0	0.063	0.076	26.722	0.006	0.006	0.000	0.000	0.000	0.000
484	A	2162	HOH	0	-0.055	-0.069	28.297	0.020	0.020	0.000	0.000	0.000	0.000
485	A	2163	HOH	0	-0.022	-0.010	28.310	0.015	0.015	0.000	0.000	0.000	0.000
486	A	2164	HOH	0	-0.073	-0.061	32.752	0.015	0.015	0.000	0.000	0.000	0.000
487	A	2165	HOH	0	-0.003	-0.005	29.072	0.015	0.015	0.000	0.000	0.000	0.000
488	A	2166	HOH	0	-0.031	-0.020	27.370	0.012	0.012	0.000	0.000	0.000	0.000
489	A	2167	HOH	0	0.035	0.028	37.607	-0.004	-0.004	0.000	0.000	0.000	0.000
490	A	2168	HOH	0	-0.030	-0.017	33.260	0.008	0.008	0.000	0.000	0.000	0.000
491	A	2169	HOH	0	-0.035	-0.021	33.515	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	2170	HOH	0	0.013	0.002	30.132	-0.021	-0.021	0.000	0.000	0.000	0.000
493	A	2171	HOH	0	-0.022	-0.017	36.920	0.004	0.004	0.000	0.000	0.000	0.000
494	A	2172	HOH	0	-0.061	-0.045	38.222	0.006	0.006	0.000	0.000	0.000	0.000
495	A	2173	HOH	0	-0.046	-0.028	34.037	-0.008	-0.008	0.000	0.000	0.000	0.000
496	A	2174	HOH	0	-0.036	-0.026	39.528	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	2176	HOH	0	0.031	0.017	46.118	0.002	0.002	0.000	0.000	0.000	0.000
498	A	2177	HOH	0	0.006	0.019	47.471	0.002	0.002	0.000	0.000	0.000	0.000
499	A	2179	HOH	0	-0.014	-0.024	45.989	-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:1:ASP)