FMO DATABASE

FMODB ID: PJ2Q9

Calculation Name: 4PMX-A-Xray29

Preferred Name:

Target Type:

Ligand Name: calcium ion

ligand 3-letter code: CA

PDB ID: 4PMX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8PET6

Base Structure: X-ray

Registration Date: 2018-09-06

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	527
LigandCharge	CA+=2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5766687.763209
FMO2-HF: Nuclear repulsion	5629823.34886
FMO2-HF: Total energy	-136864.414349
FMO2-MP2: Total energy	-137260.575836

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:22:ALA)

Summations of interaction energy for fragment #1(A:22: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.
-1.774	-1.289	9.05	-4.504	-5.034	-0.016

Interaction energy analysis for fragmet #1(A:22:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.012

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	24	PRO	0	0.021	0.017	3.504	-1.556	0.197	0.010	-0.884	-0.880	0.001
4	A	25	LEU	0	0.016	0.013	5.814	0.382	0.382	0.000	0.000	0.000	0.000
5	A	26	ALA	0	-0.007	0.000	7.403	0.217	0.217	0.000	0.000	0.000	0.000
6	A	27	ALA	0	-0.053	-0.021	7.761	0.138	0.138	0.000	0.000	0.000	0.000
7	A	28	THR	0	-0.035	-0.025	9.701	0.163	0.163	0.000	0.000	0.000	0.000
8	A	29	ALA	0	-0.001	0.015	12.311	0.063	0.063	0.000	0.000	0.000	0.000
9	A	30	SER	0	-0.030	-0.011	14.508	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	31	LYS	1	0.813	0.907	16.617	0.233	0.233	0.000	0.000	0.000	0.000
11	A	32	PHE	0	-0.018	0.009	14.480	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.019	-0.020	11.179	0.041	0.041	0.000	0.000	0.000	0.000
13	A	34	GLY	0	0.036	0.012	12.127	-0.137	-0.137	0.000	0.000	0.000	0.000
14	A	35	CYS	0	-0.057	-0.007	13.031	0.013	0.013	0.000	0.000	0.000	0.000
15	A	36	ALA	0	0.038	0.013	14.878	0.019	0.019	0.000	0.000	0.000	0.000
16	A	37	TYR	0	-0.022	-0.026	13.954	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	38	GLY	0	0.068	0.013	16.931	0.061	0.061	0.000	0.000	0.000	0.000
18	A	39	ALA	0	-0.002	-0.003	17.085	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	40	GLN	0	0.008	0.006	17.209	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	41	GLN	0	0.059	0.041	14.386	-0.100	-0.100	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.010	0.008	12.744	-0.104	-0.104	0.000	0.000	0.000	0.000
22	A	43	PRO	0	0.018	0.018	11.419	-0.124	-0.124	0.000	0.000	0.000	0.000
23	A	44	GLY	0	0.053	0.017	7.221	-0.040	-0.040	0.000	0.000	0.000	0.000
24	A	45	PHE	0	-0.016	0.010	6.528	-0.471	-0.471	0.000	0.000	0.000	0.000
25	A	46	ALA	0	0.037	0.009	7.211	-0.102	-0.102	0.000	0.000	0.000	0.000
26	A	47	GLN	0	0.074	0.099	2.297	-0.360	0.871	1.323	-0.876	-1.679	0.001
27	A	48	TYR	0	-0.046	-0.021	3.419	-0.994	-0.429	0.045	-0.280	-0.331	-0.002
28	A	49	TRP	0	0.012	0.011	6.094	0.222	0.222	0.000	0.000	0.000	0.000
29	A	50	ASN	0	0.045	0.010	9.432	-0.114	-0.114	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.877	0.927	11.549	0.471	0.471	0.000	0.000	0.000	0.000
31	A	52	LEU	0	-0.027	-0.005	14.346	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	53	THR	0	-0.024	-0.020	16.543	0.042	0.042	0.000	0.000	0.000	0.000
33	A	54	PRO	0	-0.012	0.014	19.361	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	55	GLU	-1	-0.743	-0.847	20.565	-0.282	-0.282	0.000	0.000	0.000	0.000
35	A	56	ASN	0	0.041	0.000	22.283	0.030	0.030	0.000	0.000	0.000	0.000
36	A	57	GLY	0	0.015	-0.006	24.599	0.017	0.017	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.027	0.018	26.114	0.012	0.012	0.000	0.000	0.000	0.000
38	A	59	LYS	1	0.819	0.928	26.988	0.194	0.194	0.000	0.000	0.000	0.000
39	A	60	TRP	0	0.042	0.003	30.198	0.005	0.005	0.000	0.000	0.000	0.000
40	A	61	GLY	0	-0.023	-0.009	33.570	0.006	0.006	0.000	0.000	0.000	0.000
41	A	62	SER	0	-0.039	-0.035	29.028	0.006	0.006	0.000	0.000	0.000	0.000
42	A	63	VAL	0	0.004	0.033	30.322	0.003	0.003	0.000	0.000	0.000	0.000
43	A	64	GLU	-1	-0.435	-0.793	32.636	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	65	ALA	0	-0.006	0.026	35.676	0.004	0.004	0.000	0.000	0.000	0.000
45	A	66	VAL	0	-0.003	-0.005	37.377	0.005	0.005	0.000	0.000	0.000	0.000
46	A	67	ARG	1	0.931	0.962	39.876	0.058	0.058	0.000	0.000	0.000	0.000
47	A	68	ASP	-1	-0.533	-0.859	41.024	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	69	GLN	0	-0.067	0.047	38.431	0.000	0.000	0.000	0.000	0.000	0.000
49	A	70	MET	0	0.213	0.145	34.221	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	71	ASP	-1	-0.810	-0.903	30.803	-0.111	-0.111	0.000	0.000	0.000	0.000
51	A	72	TRP	0	0.042	-0.013	28.683	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.044	0.006	26.993	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	74	THR	0	0.031	0.004	23.637	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	75	LEU	0	0.023	0.016	23.163	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	76	ASP	-1	-0.717	-0.836	23.332	-0.137	-0.137	0.000	0.000	0.000	0.000
56	A	77	ALA	0	-0.097	-0.046	20.429	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	78	ALA	0	0.026	0.019	18.770	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	79	TYR	0	0.026	-0.001	18.543	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	80	ARG	1	0.933	0.970	18.609	0.159	0.159	0.000	0.000	0.000	0.000
60	A	81	PHE	0	-0.002	0.002	10.797	0.019	0.019	0.000	0.000	0.000	0.000
61	A	82	ALA	0	0.052	0.021	14.604	-0.042	-0.042	0.000	0.000	0.000	0.000
62	A	83	GLN	0	-0.018	-0.003	15.686	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	84	ALA	0	-0.090	-0.037	14.604	0.022	0.022	0.000	0.000	0.000	0.000
64	A	85	ASN	0	-0.072	-0.031	10.036	-0.051	-0.051	0.000	0.000	0.000	0.000
65	A	86	GLN	0	-0.017	0.010	12.262	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	87	MET	0	-0.016	0.019	11.210	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	88	PRO	0	0.009	-0.006	15.095	0.041	0.041	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.027	0.007	17.833	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	90	GLN	0	-0.001	0.013	20.385	0.010	0.010	0.000	0.000	0.000	0.000
70	A	91	MET	0	0.005	0.016	22.619	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	92	HIS	1	0.784	0.873	24.458	0.217	0.217	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.078	0.008	26.321	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	94	MET	0	-0.087	0.007	29.352	0.003	0.003	0.000	0.000	0.000	0.000
74	A	95	VAL	0	0.015	0.017	32.821	0.006	0.006	0.000	0.000	0.000	0.000
75	A	96	TRP	0	-0.019	-0.039	30.566	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	97	GLY	0	0.016	0.023	34.757	0.006	0.006	0.000	0.000	0.000	0.000
77	A	98	ASN	0	0.038	0.005	33.658	0.008	0.008	0.000	0.000	0.000	0.000
78	A	99	GLN	0	-0.024	-0.004	28.983	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	100	GLN	0	-0.002	0.002	33.853	0.003	0.003	0.000	0.000	0.000	0.000
80	A	101	PRO	0	0.062	0.043	36.578	0.001	0.001	0.000	0.000	0.000	0.000
81	A	102	GLU	-1	-0.778	-0.895	38.648	-0.080	-0.080	0.000	0.000	0.000	0.000
82	A	103	TRP	0	0.417	0.377	39.923	0.007	0.007	0.000	0.000	0.000	0.000
83	A	104	ILE	0	0.003	0.012	41.190	0.004	0.004	0.000	0.000	0.000	0.000
84	A	105	LYS	1	0.828	0.939	42.820	0.080	0.080	0.000	0.000	0.000	0.000
85	A	106	THR	0	-0.004	-0.009	45.651	0.003	0.003	0.000	0.000	0.000	0.000
86	A	107	LEU	0	-0.024	0.009	45.981	0.004	0.004	0.000	0.000	0.000	0.000
87	A	108	ARG	1	1.007	1.000	49.445	0.044	0.044	0.000	0.000	0.000	0.000
88	A	109	PRO	0	0.052	0.022	48.866	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	110	ALA	0	0.019	0.009	48.601	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.767	-0.855	49.016	-0.050	-0.050	0.000	0.000	0.000	0.000
91	A	112	GLN	0	0.035	0.023	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.896	0.933	44.160	0.059	0.059	0.000	0.000	0.000	0.000
93	A	114	ARG	1	0.891	0.953	44.179	0.047	0.047	0.000	0.000	0.000	0.000
94	A	115	GLU	-1	-0.609	-0.874	42.161	-0.067	-0.067	0.000	0.000	0.000	0.000
95	A	116	ILE	0	0.075	0.047	39.144	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.889	-0.921	39.298	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	118	GLN	0	0.108	-0.005	39.911	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	119	TRP	0	0.222	0.200	31.104	0.000	0.000	0.000	0.000	0.000	0.000
99	A	120	PHE	0	-0.002	-0.006	35.305	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	121	ALA	0	-0.002	0.009	35.200	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	122	ALA	0	-0.037	-0.014	35.192	0.000	0.000	0.000	0.000	0.000	0.000
102	A	123	VAL	0	0.037	0.011	29.604	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	124	ALA	0	0.010	0.018	30.782	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	125	GLN	0	0.006	0.019	32.053	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	126	ARG	1	0.766	0.868	28.543	0.105	0.105	0.000	0.000	0.000	0.000
106	A	127	TYR	0	-0.066	-0.059	25.524	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	128	PRO	0	0.026	0.015	27.484	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.844	-0.909	23.601	-0.106	-0.106	0.000	0.000	0.000	0.000
109	A	130	ILE	0	-0.026	0.001	23.652	-0.022	-0.022	0.000	0.000	0.000	0.000
110	A	131	ALA	0	0.024	0.022	21.908	0.014	0.014	0.000	0.000	0.000	0.000
111	A	132	LEU	0	-0.043	-0.013	22.567	0.011	0.011	0.000	0.000	0.000	0.000
112	A	133	LEU	0	0.050	0.013	25.538	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	134	GLU	-1	-0.768	-0.850	26.258	-0.192	-0.192	0.000	0.000	0.000	0.000
114	A	135	VAL	0	-0.019	-0.018	28.831	0.003	0.003	0.000	0.000	0.000	0.000
115	A	136	VAL	0	0.028	0.004	32.539	0.005	0.005	0.000	0.000	0.000	0.000
116	A	137	ASN	0	-0.020	-0.008	29.218	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.779	-0.880	30.647	-0.143	-0.143	0.000	0.000	0.000	0.000
118	A	139	PRO	0	-0.016	0.010	33.869	0.007	0.007	0.000	0.000	0.000	0.000
119	A	140	LEU	0	-0.026	-0.029	36.621	0.008	0.008	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.011	-0.003	34.677	0.010	0.010	0.000	0.000	0.000	0.000
121	A	142	ASP	-1	-0.840	-0.902	34.904	-0.114	-0.114	0.000	0.000	0.000	0.000
122	A	143	PRO	0	0.037	0.031	36.975	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	144	PRO	0	0.052	0.041	38.620	0.001	0.001	0.000	0.000	0.000	0.000
124	A	145	SER	0	-0.085	-0.050	40.309	0.005	0.005	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.894	0.942	41.894	0.089	0.089	0.000	0.000	0.000	0.000
126	A	147	ALA	0	0.029	-0.003	43.234	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	148	ASP	-1	-0.790	-0.856	41.085	-0.088	-0.088	0.000	0.000	0.000	0.000
128	A	149	THR	0	-0.026	-0.015	38.306	0.001	0.001	0.000	0.000	0.000	0.000
129	A	150	GLY	0	-0.006	0.023	37.253	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	151	GLY	0	0.069	0.049	37.669	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	152	GLY	0	0.028	0.009	39.997	0.000	0.000	0.000	0.000	0.000	0.000
132	A	153	ASN	0	-0.043	-0.022	41.096	0.004	0.004	0.000	0.000	0.000	0.000
133	A	154	TYR	0	-0.004	-0.018	37.280	0.005	0.005	0.000	0.000	0.000	0.000
134	A	155	LEU	0	0.029	0.020	42.724	0.001	0.001	0.000	0.000	0.000	0.000
135	A	156	GLN	0	0.003	-0.028	44.687	0.003	0.003	0.000	0.000	0.000	0.000
136	A	157	ALA	0	-0.065	-0.007	44.938	0.003	0.003	0.000	0.000	0.000	0.000
137	A	158	LEU	0	-0.058	-0.031	40.681	0.001	0.001	0.000	0.000	0.000	0.000
138	A	159	GLY	0	0.041	0.025	45.143	0.000	0.000	0.000	0.000	0.000	0.000
139	A	160	GLY	0	0.061	0.038	46.899	0.002	0.002	0.000	0.000	0.000	0.000
140	A	161	ASN	0	0.015	-0.002	46.479	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	162	GLY	0	0.000	-0.007	47.753	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	163	ASP	-1	-0.919	-0.961	50.307	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	164	SER	0	-0.058	-0.039	46.878	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	165	GLY	0	0.030	0.035	47.489	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	166	TRP	0	0.025	-0.002	40.963	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	167	GLU	-1	-0.766	-0.836	43.443	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	168	TRP	0	0.005	0.002	38.158	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	169	VAL	0	0.009	-0.003	37.896	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	170	LEU	0	0.011	0.008	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	171	GLN	0	-0.028	-0.018	41.744	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	172	SER	0	0.020	-0.004	37.510	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	PHE	0	0.047	0.005	33.518	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.732	0.851	38.145	0.063	0.063	0.000	0.000	0.000	0.000
154	A	175	LEU	0	-0.033	-0.014	39.601	0.002	0.002	0.000	0.000	0.000	0.000
155	A	176	ALA	0	0.013	-0.001	34.686	0.001	0.001	0.000	0.000	0.000	0.000
156	A	177	ARG	1	0.824	0.886	34.272	0.088	0.088	0.000	0.000	0.000	0.000
157	A	178	ARG	1	0.904	0.954	37.920	0.061	0.061	0.000	0.000	0.000	0.000
158	A	179	HIS	0	-0.065	-0.024	36.910	0.003	0.003	0.000	0.000	0.000	0.000
159	A	180	PHE	0	-0.018	0.005	30.886	0.000	0.000	0.000	0.000	0.000	0.000
160	A	181	PRO	0	-0.017	0.003	34.359	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	182	HIS	0	0.002	-0.009	31.937	0.001	0.001	0.000	0.000	0.000	0.000
162	A	183	THR	0	-0.027	0.000	28.470	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	184	LYS	1	0.894	0.953	24.308	0.174	0.174	0.000	0.000	0.000	0.000
164	A	185	LEU	0	-0.013	-0.010	29.134	-0.011	-0.011	0.000	0.000	0.000	0.000
165	A	186	MET	0	-0.031	-0.008	25.218	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	187	ILE	0	-0.050	-0.013	30.166	0.003	0.003	0.000	0.000	0.000	0.000
167	A	188	ASN	0	0.035	0.026	26.408	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.701	-0.857	29.748	-0.115	-0.115	0.000	0.000	0.000	0.000
169	A	190	TYR	0	-0.048	-0.011	29.667	-0.012	-0.012	0.000	0.000	0.000	0.000
170	A	191	SER	0	-0.026	-0.027	30.851	0.007	0.007	0.000	0.000	0.000	0.000
171	A	192	ILE	0	-0.028	0.002	31.714	0.011	0.011	0.000	0.000	0.000	0.000
172	A	193	THR	0	0.003	-0.017	28.943	0.009	0.009	0.000	0.000	0.000	0.000
173	A	194	SER	0	0.060	0.053	32.081	0.006	0.006	0.000	0.000	0.000	0.000
174	A	195	SER	0	0.007	-0.013	33.424	0.008	0.008	0.000	0.000	0.000	0.000
175	A	196	ALA	0	0.065	0.022	37.004	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	197	GLN	0	-0.011	0.008	38.870	0.003	0.003	0.000	0.000	0.000	0.000
177	A	198	ALA	0	0.011	0.001	36.673	0.002	0.002	0.000	0.000	0.000	0.000
178	A	199	THR	0	0.064	0.023	35.203	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	200	GLN	0	0.051	0.034	36.955	0.003	0.003	0.000	0.000	0.000	0.000
180	A	201	LYS	1	0.875	0.953	40.039	0.087	0.087	0.000	0.000	0.000	0.000
181	A	202	TYR	0	0.037	0.008	31.151	0.005	0.005	0.000	0.000	0.000	0.000
182	A	203	LEU	0	0.052	0.031	36.041	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	GLN	0	-0.044	-0.006	38.702	0.003	0.003	0.000	0.000	0.000	0.000
184	A	205	ILE	0	-0.013	-0.005	38.244	0.003	0.003	0.000	0.000	0.000	0.000
185	A	206	VAL	0	0.033	0.009	35.264	0.002	0.002	0.000	0.000	0.000	0.000
186	A	207	ARG	1	0.918	0.958	38.345	0.063	0.063	0.000	0.000	0.000	0.000
187	A	208	LEU	0	-0.052	-0.026	41.616	0.004	0.004	0.000	0.000	0.000	0.000
188	A	209	LEU	0	0.023	0.010	36.859	0.003	0.003	0.000	0.000	0.000	0.000
189	A	210	GLN	0	0.003	-0.001	37.330	0.003	0.003	0.000	0.000	0.000	0.000
190	A	211	ARG	1	0.894	0.971	40.732	0.057	0.057	0.000	0.000	0.000	0.000
191	A	212	GLU	-1	-0.792	-0.852	43.080	-0.059	-0.059	0.000	0.000	0.000	0.000
192	A	213	ASN	0	-0.051	-0.036	39.769	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	214	LEU	0	-0.007	0.017	38.635	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	215	VAL	0	-0.021	0.003	33.353	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	216	ASP	-1	-0.734	-0.834	31.080	-0.097	-0.097	0.000	0.000	0.000	0.000
196	A	217	ALA	0	0.020	-0.003	27.771	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	218	ILE	0	0.011	0.017	29.324	0.003	0.003	0.000	0.000	0.000	0.000
198	A	219	GLY	0	0.019	0.009	26.887	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	220	VAL	0	0.003	-0.006	26.550	0.015	0.015	0.000	0.000	0.000	0.000
200	A	221	GLN	0	-0.075	-0.043	25.226	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.766	-0.867	23.834	-0.196	-0.196	0.000	0.000	0.000	0.000
202	A	223	HIS	1	0.827	0.893	23.680	0.213	0.213	0.000	0.000	0.000	0.000
203	A	224	ALA	0	0.035	0.022	24.637	0.014	0.014	0.000	0.000	0.000	0.000
204	A	225	PHE	0	-0.022	0.001	25.988	0.009	0.009	0.000	0.000	0.000	0.000
205	A	226	GLU	-1	-0.776	-0.883	28.106	-0.165	-0.165	0.000	0.000	0.000	0.000
206	A	227	THR	0	0.022	0.013	25.270	0.009	0.009	0.000	0.000	0.000	0.000
207	A	228	THR	0	-0.062	-0.079	28.190	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	229	PRO	0	0.033	0.012	29.655	0.005	0.005	0.000	0.000	0.000	0.000
209	A	230	GLU	-1	-0.750	-0.787	31.616	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	231	VAL	0	0.007	0.042	33.280	0.010	0.010	0.000	0.000	0.000	0.000
211	A	232	ALA	0	0.027	0.025	32.326	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	233	VAL	0	0.030	-0.004	27.368	0.000	0.000	0.000	0.000	0.000	0.000
213	A	234	SER	0	-0.055	-0.031	30.334	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	235	VAL	0	0.027	0.042	32.890	0.003	0.003	0.000	0.000	0.000	0.000
215	A	236	HIS	0	-0.014	-0.027	28.969	0.004	0.004	0.000	0.000	0.000	0.000
216	A	237	ARG	1	0.950	0.973	27.958	0.116	0.116	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.780	-0.879	30.595	-0.087	-0.087	0.000	0.000	0.000	0.000
218	A	239	ASN	0	0.011	-0.002	33.005	0.010	0.010	0.000	0.000	0.000	0.000
219	A	240	LEU	0	-0.011	0.001	26.760	0.000	0.000	0.000	0.000	0.000	0.000
220	A	241	ASP	-1	-0.784	-0.861	30.807	-0.101	-0.101	0.000	0.000	0.000	0.000
221	A	242	ALA	0	0.026	0.029	33.084	0.004	0.004	0.000	0.000	0.000	0.000
222	A	243	LEU	0	-0.016	-0.019	30.790	0.004	0.004	0.000	0.000	0.000	0.000
223	A	244	ALA	0	0.018	0.022	30.686	0.001	0.001	0.000	0.000	0.000	0.000
224	A	245	ALA	0	-0.016	0.003	32.395	0.004	0.004	0.000	0.000	0.000	0.000
225	A	246	THR	0	-0.035	-0.014	34.169	0.004	0.004	0.000	0.000	0.000	0.000
226	A	247	GLY	0	-0.049	-0.026	34.198	0.004	0.004	0.000	0.000	0.000	0.000
227	A	248	LEU	0	-0.038	-0.007	31.755	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	249	PRO	0	-0.012	0.012	26.456	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	250	ILE	0	0.037	0.012	26.005	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	251	TYR	0	-0.052	-0.042	21.650	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	252	ILE	0	0.034	0.025	21.337	0.011	0.011	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.044	-0.059	21.155	-0.036	-0.036	0.000	0.000	0.000	0.000
233	A	254	GLU	-1	-0.776	-0.871	21.253	-0.238	-0.238	0.000	0.000	0.000	0.000
234	A	255	PHE	0	0.030	0.029	18.690	0.006	0.006	0.000	0.000	0.000	0.000
235	A	256	ASP	-1	-0.782	-0.874	19.352	-0.292	-0.292	0.000	0.000	0.000	0.000
236	A	257	LEU	0	0.002	0.008	20.029	0.026	0.026	0.000	0.000	0.000	0.000
237	A	258	ASP	-1	-0.722	-0.816	21.068	-0.222	-0.222	0.000	0.000	0.000	0.000
238	A	259	GLY	0	-0.007	-0.008	21.776	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	260	PRO	0	-0.015	0.028	22.807	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	261	THR	0	0.004	-0.005	24.791	0.006	0.006	0.000	0.000	0.000	0.000
241	A	262	ASP	-1	-0.746	-0.868	20.152	-0.249	-0.249	0.000	0.000	0.000	0.000
242	A	263	ALA	0	0.021	0.016	21.087	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	264	GLN	0	0.010	-0.001	23.403	0.010	0.010	0.000	0.000	0.000	0.000
244	A	265	GLN	0	0.044	0.035	18.320	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	266	LEU	0	-0.036	-0.013	17.635	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	267	ALA	0	-0.019	-0.009	20.143	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	268	ASP	-1	-0.677	-0.812	23.240	-0.169	-0.169	0.000	0.000	0.000	0.000
248	A	269	TYR	0	0.010	0.001	16.444	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.885	0.946	19.682	0.177	0.177	0.000	0.000	0.000	0.000
250	A	271	ARG	1	0.805	0.913	21.189	0.163	0.163	0.000	0.000	0.000	0.000
251	A	272	VAL	0	0.034	0.024	22.920	0.009	0.009	0.000	0.000	0.000	0.000
252	A	273	PHE	0	-0.006	0.000	15.475	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	274	PRO	0	-0.010	-0.006	19.762	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	275	VAL	0	-0.030	0.004	21.172	0.010	0.010	0.000	0.000	0.000	0.000
255	A	276	PHE	0	0.057	0.024	21.718	0.007	0.007	0.000	0.000	0.000	0.000
256	A	277	TRP	0	-0.037	-0.043	14.505	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	278	GLU	-1	-0.797	-0.873	19.943	-0.164	-0.164	0.000	0.000	0.000	0.000
258	A	279	HIS	0	-0.039	-0.017	22.319	0.013	0.013	0.000	0.000	0.000	0.000
259	A	280	PRO	0	0.005	-0.010	24.135	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	281	ALA	0	0.039	0.021	25.786	0.000	0.000	0.000	0.000	0.000	0.000
261	A	282	VAL	0	-0.029	0.008	21.350	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	283	HIS	0	-0.003	-0.013	21.924	0.001	0.001	0.000	0.000	0.000	0.000
263	A	284	GLY	0	0.007	0.005	18.519	-0.016	-0.016	0.000	0.000	0.000	0.000
264	A	285	ILE	0	-0.001	0.007	17.166	0.027	0.027	0.000	0.000	0.000	0.000
265	A	286	THR	0	-0.074	-0.024	16.542	-0.070	-0.070	0.000	0.000	0.000	0.000
266	A	287	LEU	0	0.028	0.024	13.220	0.043	0.043	0.000	0.000	0.000	0.000
267	A	288	TRP	0	-0.017	-0.022	16.929	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	289	GLY	0	0.026	-0.001	16.156	0.028	0.028	0.000	0.000	0.000	0.000
269	A	290	PHE	0	-0.008	-0.019	8.849	0.000	0.000	0.000	0.000	0.000	0.000
270	A	291	ARG	1	0.824	0.912	8.839	0.882	0.882	0.000	0.000	0.000	0.000
271	A	292	PRO	0	0.022	-0.005	14.989	0.035	0.035	0.000	0.000	0.000	0.000
272	A	293	GLY	0	0.001	0.004	18.500	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	294	LEU	0	-0.037	0.012	17.715	0.007	0.007	0.000	0.000	0.000	0.000
274	A	295	TRP	0	0.019	0.000	20.332	0.022	0.022	0.000	0.000	0.000	0.000
275	A	296	ARG	1	0.858	0.903	22.757	0.217	0.217	0.000	0.000	0.000	0.000
276	A	297	ASP	-1	-0.876	-0.930	21.997	-0.252	-0.252	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.980	0.973	23.305	0.145	0.145	0.000	0.000	0.000	0.000
278	A	299	GLU	-1	-0.892	-0.929	25.301	-0.176	-0.176	0.000	0.000	0.000	0.000
279	A	300	ALA	0	0.034	0.010	22.093	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	301	ALA	0	0.046	0.025	20.645	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	302	TYR	0	-0.101	-0.039	16.388	-0.040	-0.040	0.000	0.000	0.000	0.000
282	A	303	LEU	0	0.030	0.004	12.958	0.026	0.026	0.000	0.000	0.000	0.000
283	A	304	ILE	0	-0.065	-0.014	8.991	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	305	ARG	1	0.858	0.896	13.383	0.326	0.326	0.000	0.000	0.000	0.000
285	A	306	ALA	0	0.067	0.027	15.542	-0.039	-0.039	0.000	0.000	0.000	0.000
286	A	307	ASP	-1	-0.753	-0.806	16.550	-0.279	-0.279	0.000	0.000	0.000	0.000
287	A	308	GLY	0	-0.022	-0.012	13.002	0.007	0.007	0.000	0.000	0.000	0.000
288	A	309	THR	0	-0.051	-0.046	11.424	-0.101	-0.101	0.000	0.000	0.000	0.000
289	A	310	GLU	-1	-0.726	-0.827	7.165	-1.148	-1.148	0.000	0.000	0.000	0.000
290	A	311	ARG	1	0.816	0.904	11.980	0.375	0.375	0.000	0.000	0.000	0.000
291	A	312	PRO	0	0.031	0.006	13.877	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	313	ALA	0	0.015	0.010	15.092	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	314	LEU	0	0.003	0.010	8.932	0.000	0.000	0.000	0.000	0.000	0.000
294	A	315	THR	0	0.010	0.019	10.534	-0.068	-0.068	0.000	0.000	0.000	0.000
295	A	316	TRP	0	0.018	0.008	11.432	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	317	LEU	0	0.022	0.021	11.714	0.012	0.012	0.000	0.000	0.000	0.000
297	A	318	ARG	1	0.803	0.888	4.530	1.359	1.421	-0.001	-0.003	-0.057	0.000
298	A	319	ASP	-1	-0.836	-0.896	9.376	-0.254	-0.254	0.000	0.000	0.000	0.000
299	A	320	TYR	0	-0.070	-0.067	11.676	0.045	0.045	0.000	0.000	0.000	0.000
300	A	321	VAL	0	0.046	0.019	10.941	0.038	0.038	0.000	0.000	0.000	0.000
301	A	322	ALA	0	-0.008	0.017	9.710	0.032	0.032	0.000	0.000	0.000	0.000
302	A	323	ALA	0	-0.033	-0.021	11.643	0.063	0.063	0.000	0.000	0.000	0.000
303	A	324	HIS	1	0.771	0.897	14.913	0.237	0.237	0.000	0.000	0.000	0.000
304	A	325	PRO	0	0.095	0.064	15.051	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	326	GLY	0	-0.014	-0.007	16.225	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	327	THR	-1	-0.930	-0.954	19.926	-0.084	-0.084	0.000	0.000	0.000	0.000
307	A	401	CA+	2	-0.479	0.811	41.486	0.141	0.141	0.000	0.000	0.000	0.000
308	A	501	HOH	0	-0.036	-0.063	6.459	0.058	0.058	0.000	0.000	0.000	0.000
309	A	502	HOH	0	0.026	0.022	44.066	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	503	HOH	0	-0.058	-0.043	17.357	0.013	0.013	0.000	0.000	0.000	0.000
311	A	504	HOH	0	-0.051	-0.045	38.052	0.002	0.002	0.000	0.000	0.000	0.000
312	A	505	HOH	0	-0.052	-0.050	41.170	0.002	0.002	0.000	0.000	0.000	0.000
313	A	507	HOH	0	0.002	0.016	12.920	0.017	0.017	0.000	0.000	0.000	0.000
314	A	508	HOH	0	0.037	0.040	39.428	0.000	0.000	0.000	0.000	0.000	0.000
315	A	509	HOH	0	-0.057	-0.049	36.874	0.002	0.002	0.000	0.000	0.000	0.000
316	A	510	HOH	0	-0.053	-0.046	53.622	0.000	0.000	0.000	0.000	0.000	0.000
317	A	511	HOH	0	-0.021	-0.032	37.798	0.001	0.001	0.000	0.000	0.000	0.000
318	A	512	HOH	0	-0.075	-0.067	38.277	0.000	0.000	0.000	0.000	0.000	0.000
319	A	513	HOH	0	-0.046	-0.034	46.697	0.001	0.001	0.000	0.000	0.000	0.000
320	A	514	HOH	0	-0.018	-0.016	18.025	-0.010	-0.010	0.000	0.000	0.000	0.000
321	A	515	HOH	0	-0.048	-0.035	52.845	0.000	0.000	0.000	0.000	0.000	0.000
322	A	516	HOH	0	-0.026	-0.026	31.999	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	517	HOH	0	-0.041	-0.036	45.663	0.000	0.000	0.000	0.000	0.000	0.000
324	A	518	HOH	0	-0.002	0.014	25.017	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	519	HOH	0	-0.066	-0.046	33.352	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	520	HOH	0	-0.068	-0.045	36.105	0.002	0.002	0.000	0.000	0.000	0.000
327	A	521	HOH	0	-0.018	-0.020	37.102	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	522	HOH	0	0.008	0.008	35.059	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	523	HOH	0	-0.036	-0.025	10.451	0.074	0.074	0.000	0.000	0.000	0.000
330	A	524	HOH	0	0.008	0.001	33.014	0.000	0.000	0.000	0.000	0.000	0.000
331	A	525	HOH	0	-0.057	-0.044	15.847	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	526	HOH	0	-0.016	-0.017	39.650	0.002	0.002	0.000	0.000	0.000	0.000
333	A	527	HOH	0	-0.002	-0.001	44.213	0.000	0.000	0.000	0.000	0.000	0.000
334	A	528	HOH	0	-0.029	-0.025	44.487	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	529	HOH	0	-0.014	-0.017	35.834	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	530	HOH	0	-0.010	-0.004	45.728	0.001	0.001	0.000	0.000	0.000	0.000
337	A	531	HOH	0	-0.008	-0.012	44.242	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	532	HOH	0	-0.031	-0.025	18.273	0.009	0.009	0.000	0.000	0.000	0.000
339	A	533	HOH	0	-0.034	-0.017	24.353	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	534	HOH	0	-0.002	-0.002	14.089	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	535	HOH	0	0.006	0.003	44.979	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	536	HOH	0	-0.025	-0.017	35.385	0.002	0.002	0.000	0.000	0.000	0.000
343	A	537	HOH	0	-0.030	-0.024	47.120	0.000	0.000	0.000	0.000	0.000	0.000
344	A	538	HOH	0	-0.031	-0.022	40.505	0.001	0.001	0.000	0.000	0.000	0.000
345	A	539	HOH	0	-0.019	-0.011	37.140	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	540	HOH	0	-0.045	-0.036	17.672	0.009	0.009	0.000	0.000	0.000	0.000
347	A	541	HOH	0	-0.034	-0.025	23.718	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	542	HOH	0	0.021	0.023	24.033	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	543	HOH	0	-0.027	-0.021	43.614	0.000	0.000	0.000	0.000	0.000	0.000
350	A	544	HOH	0	0.025	0.015	10.064	-0.053	-0.053	0.000	0.000	0.000	0.000
351	A	545	HOH	0	0.009	0.005	20.801	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	546	HOH	0	0.001	0.001	28.246	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	547	HOH	0	-0.035	-0.022	43.071	0.001	0.001	0.000	0.000	0.000	0.000
354	A	548	HOH	0	-0.041	-0.032	45.255	0.001	0.001	0.000	0.000	0.000	0.000
355	A	549	HOH	0	-0.042	-0.024	46.259	0.001	0.001	0.000	0.000	0.000	0.000
356	A	550	HOH	0	-0.001	-0.013	46.252	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	551	HOH	0	-0.032	-0.023	12.901	0.017	0.017	0.000	0.000	0.000	0.000
358	A	552	HOH	0	-0.026	-0.017	40.918	0.002	0.002	0.000	0.000	0.000	0.000
359	A	553	HOH	0	-0.008	0.021	47.025	0.001	0.001	0.000	0.000	0.000	0.000
360	A	554	HOH	0	-0.010	-0.008	43.103	0.001	0.001	0.000	0.000	0.000	0.000
361	A	555	HOH	0	-0.016	-0.019	26.415	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	556	HOH	0	0.031	0.020	50.398	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	557	HOH	0	-0.009	-0.013	44.031	0.000	0.000	0.000	0.000	0.000	0.000
364	A	558	HOH	0	-0.048	-0.045	43.555	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	560	HOH	0	-0.026	-0.019	37.794	0.002	0.002	0.000	0.000	0.000	0.000
366	A	561	HOH	0	-0.031	-0.021	19.767	0.004	0.004	0.000	0.000	0.000	0.000
367	A	562	HOH	0	-0.033	-0.020	32.996	0.000	0.000	0.000	0.000	0.000	0.000
368	A	563	HOH	0	-0.032	-0.020	41.758	0.001	0.001	0.000	0.000	0.000	0.000
369	A	564	HOH	0	0.000	0.004	36.575	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	565	HOH	0	0.021	0.015	39.472	0.002	0.002	0.000	0.000	0.000	0.000
371	A	566	HOH	0	0.015	0.014	50.895	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	567	HOH	0	-0.018	-0.015	5.041	-0.372	-0.347	-0.001	-0.001	-0.025	0.000
373	A	568	HOH	0	-0.033	-0.017	37.481	0.002	0.002	0.000	0.000	0.000	0.000
374	A	569	HOH	0	0.013	0.000	36.863	0.001	0.001	0.000	0.000	0.000	0.000
375	A	570	HOH	0	-0.012	0.014	37.729	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	571	HOH	0	-0.023	-0.015	38.636	0.002	0.002	0.000	0.000	0.000	0.000
377	A	572	HOH	0	-0.026	-0.017	44.218	0.001	0.001	0.000	0.000	0.000	0.000
378	A	573	HOH	0	0.031	0.020	20.249	-0.009	-0.009	0.000	0.000	0.000	0.000
379	A	574	HOH	0	0.024	0.013	12.583	-0.040	-0.040	0.000	0.000	0.000	0.000
380	A	575	HOH	0	0.011	0.011	43.314	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	576	HOH	0	-0.043	-0.023	38.503	0.001	0.001	0.000	0.000	0.000	0.000
382	A	577	HOH	0	0.033	0.020	45.968	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	578	HOH	0	-0.023	-0.022	7.071	-0.032	-0.032	0.000	0.000	0.000	0.000
384	A	579	HOH	0	-0.004	-0.009	40.703	0.001	0.001	0.000	0.000	0.000	0.000
385	A	580	HOH	0	-0.037	-0.021	26.772	0.000	0.000	0.000	0.000	0.000	0.000
386	A	581	HOH	0	-0.035	-0.018	18.108	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	582	HOH	0	-0.005	0.000	8.825	-0.015	-0.015	0.000	0.000	0.000	0.000
388	A	583	HOH	0	-0.002	0.000	9.211	-0.067	-0.067	0.000	0.000	0.000	0.000
389	A	584	HOH	0	-0.045	-0.020	35.009	0.001	0.001	0.000	0.000	0.000	0.000
390	A	585	HOH	0	-0.029	-0.034	47.683	0.001	0.001	0.000	0.000	0.000	0.000
391	A	586	HOH	0	0.011	0.003	8.235	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	587	HOH	0	-0.014	-0.009	17.593	0.018	0.018	0.000	0.000	0.000	0.000
393	A	588	HOH	0	0.005	0.000	40.548	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	589	HOH	0	0.009	0.006	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	638	HOH	0	-0.025	-0.028	35.633	0.002	0.002	0.000	0.000	0.000	0.000
396	A	639	HOH	0	-0.001	0.000	32.439	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	640	HOH	0	0.020	0.004	17.846	0.009	0.009	0.000	0.000	0.000	0.000
398	A	641	HOH	0	-0.003	-0.001	21.533	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	642	HOH	0	-0.035	-0.025	24.420	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	643	HOH	0	-0.006	-0.009	18.254	-0.006	-0.006	0.000	0.000	0.000	0.000
401	A	644	HOH	0	-0.012	-0.019	20.886	0.007	0.007	0.000	0.000	0.000	0.000
402	A	645	HOH	0	-0.010	-0.005	28.214	-0.004	-0.004	0.000	0.000	0.000	0.000
403	A	646	HOH	0	0.047	-0.029	39.333	0.002	0.002	0.000	0.000	0.000	0.000
404	A	647	HOH	0	-0.042	-0.029	17.135	0.004	0.004	0.000	0.000	0.000	0.000
405	A	648	HOH	0	-0.018	-0.022	29.538	0.005	0.005	0.000	0.000	0.000	0.000
406	A	649	HOH	0	-0.011	-0.022	20.674	-0.006	-0.006	0.000	0.000	0.000	0.000
407	A	650	HOH	0	-0.019	-0.017	9.044	0.012	0.012	0.000	0.000	0.000	0.000
408	A	651	HOH	0	-0.007	-0.006	33.595	0.001	0.001	0.000	0.000	0.000	0.000
409	A	652	HOH	0	0.010	-0.008	22.286	0.007	0.007	0.000	0.000	0.000	0.000
410	A	653	HOH	0	-0.006	-0.017	20.508	-0.006	-0.006	0.000	0.000	0.000	0.000
411	A	654	HOH	0	0.089	-0.011	39.013	0.001	0.001	0.000	0.000	0.000	0.000
412	A	655	HOH	0	-0.015	-0.024	40.537	0.000	0.000	0.000	0.000	0.000	0.000
413	A	656	HOH	0	-0.034	-0.026	33.647	0.002	0.002	0.000	0.000	0.000	0.000
414	A	657	HOH	0	-0.011	-0.020	27.525	0.002	0.002	0.000	0.000	0.000	0.000
415	A	658	HOH	0	0.036	0.021	53.476	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	659	HOH	0	0.024	0.008	26.933	0.002	0.002	0.000	0.000	0.000	0.000
417	A	660	HOH	0	-0.029	-0.028	25.453	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	661	HOH	0	-0.050	-0.038	31.082	0.000	0.000	0.000	0.000	0.000	0.000
419	A	662	HOH	0	0.019	0.009	48.184	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	663	HOH	0	-0.028	-0.017	38.170	0.001	0.001	0.000	0.000	0.000	0.000
421	A	664	HOH	0	-0.003	-0.017	36.865	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	665	HOH	0	0.042	0.039	25.778	0.002	0.002	0.000	0.000	0.000	0.000
423	A	666	HOH	0	0.023	0.019	26.922	0.000	0.000	0.000	0.000	0.000	0.000
424	A	667	HOH	0	-0.067	-0.047	36.607	0.001	0.001	0.000	0.000	0.000	0.000
425	A	668	HOH	0	-0.019	-0.004	20.267	0.012	0.012	0.000	0.000	0.000	0.000
426	A	669	HOH	0	-0.024	-0.021	48.477	0.000	0.000	0.000	0.000	0.000	0.000
427	A	670	HOH	0	-0.031	-0.021	49.534	0.000	0.000	0.000	0.000	0.000	0.000
428	A	671	HOH	0	-0.039	-0.030	8.148	-0.071	-0.071	0.000	0.000	0.000	0.000
429	A	672	HOH	0	0.060	0.044	31.875	0.001	0.001	0.000	0.000	0.000	0.000
430	A	673	HOH	0	0.033	0.019	21.816	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	674	HOH	0	-0.016	-0.017	37.010	0.002	0.002	0.000	0.000	0.000	0.000
432	A	675	HOH	0	-0.037	-0.037	27.040	0.006	0.006	0.000	0.000	0.000	0.000
433	A	676	HOH	0	-0.040	-0.026	24.729	0.002	0.002	0.000	0.000	0.000	0.000
434	A	677	HOH	0	0.009	0.005	45.821	0.000	0.000	0.000	0.000	0.000	0.000
435	A	678	HOH	0	-0.001	-0.004	13.239	-0.016	-0.016	0.000	0.000	0.000	0.000
436	A	679	HOH	0	-0.051	-0.035	44.767	0.001	0.001	0.000	0.000	0.000	0.000
437	A	680	HOH	0	-0.020	-0.017	25.915	0.005	0.005	0.000	0.000	0.000	0.000
438	A	681	HOH	0	0.008	0.013	38.306	0.002	0.002	0.000	0.000	0.000	0.000
439	A	682	HOH	0	0.022	0.015	43.322	0.001	0.001	0.000	0.000	0.000	0.000
440	A	683	HOH	0	0.015	0.009	35.703	0.002	0.002	0.000	0.000	0.000	0.000
441	A	684	HOH	0	-0.032	-0.027	9.805	0.013	0.013	0.000	0.000	0.000	0.000
442	A	685	HOH	0	0.032	0.025	47.154	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	686	HOH	0	-0.023	-0.026	32.029	0.000	0.000	0.000	0.000	0.000	0.000
444	A	687	HOH	0	-0.007	-0.011	42.016	0.000	0.000	0.000	0.000	0.000	0.000
445	A	688	HOH	0	0.003	0.005	38.741	0.000	0.000	0.000	0.000	0.000	0.000
446	A	689	HOH	0	-0.048	-0.037	27.476	0.005	0.005	0.000	0.000	0.000	0.000
447	A	690	HOH	0	0.009	-0.003	12.859	-0.027	-0.027	0.000	0.000	0.000	0.000
448	A	692	HOH	0	0.013	0.010	31.232	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	693	HOH	0	-0.051	-0.043	21.394	0.001	0.001	0.000	0.000	0.000	0.000
450	A	695	HOH	0	-0.012	-0.001	18.393	0.002	0.002	0.000	0.000	0.000	0.000
451	A	696	HOH	0	-0.043	-0.033	20.675	0.005	0.005	0.000	0.000	0.000	0.000
452	A	698	HOH	0	0.030	0.020	36.981	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	699	HOH	0	-0.017	-0.012	24.273	0.004	0.004	0.000	0.000	0.000	0.000
454	A	701	HOH	0	0.008	0.009	43.949	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	703	HOH	0	-0.029	-0.023	26.767	0.002	0.002	0.000	0.000	0.000	0.000
456	A	704	HOH	0	-0.037	-0.033	25.901	0.005	0.005	0.000	0.000	0.000	0.000
457	A	705	HOH	0	-0.040	-0.031	49.097	0.001	0.001	0.000	0.000	0.000	0.000
458	A	706	HOH	0	-0.042	-0.034	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	707	HOH	0	-0.048	-0.037	36.045	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	708	HOH	0	-0.062	-0.040	31.420	0.000	0.000	0.000	0.000	0.000	0.000
461	A	709	HOH	0	-0.027	-0.028	48.254	0.000	0.000	0.000	0.000	0.000	0.000
462	A	710	HOH	0	-0.026	-0.018	15.801	0.013	0.013	0.000	0.000	0.000	0.000
463	A	711	HOH	0	-0.016	-0.014	39.491	0.000	0.000	0.000	0.000	0.000	0.000
464	A	714	HOH	0	-0.019	-0.016	34.056	-0.001	-0.001	0.000	0.000	0.000	0.000
465	A	715	HOH	0	-0.012	-0.012	25.895	-0.002	-0.002	0.000	0.000	0.000	0.000
466	A	716	HOH	0	-0.003	-0.019	26.008	0.004	0.004	0.000	0.000	0.000	0.000
467	A	719	HOH	0	0.005	0.002	3.235	-0.250	0.259	0.072	-0.306	-0.275	-0.002
468	A	720	HOH	0	0.012	0.026	27.544	0.003	0.003	0.000	0.000	0.000	0.000
469	A	721	HOH	0	-0.053	-0.060	9.538	0.027	0.027	0.000	0.000	0.000	0.000
470	A	722	HOH	0	-0.035	-0.030	34.378	0.000	0.000	0.000	0.000	0.000	0.000
471	A	724	HOH	0	-0.059	-0.041	21.952	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	725	HOH	0	0.039	0.026	10.269	0.010	0.010	0.000	0.000	0.000	0.000
473	A	726	HOH	0	-0.010	-0.007	20.088	-0.003	-0.003	0.000	0.000	0.000	0.000
474	A	727	HOH	0	-0.009	-0.009	28.558	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	728	HOH	0	-0.043	-0.025	30.515	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	730	HOH	0	-0.002	-0.005	30.902	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	731	HOH	0	0.002	0.005	36.429	-0.001	-0.001	0.000	0.000	0.000	0.000
478	A	735	HOH	0	-0.064	-0.040	22.577	0.010	0.010	0.000	0.000	0.000	0.000
479	A	736	HOH	0	0.007	0.010	35.397	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	737	HOH	0	-0.004	-0.005	9.309	-0.049	-0.049	0.000	0.000	0.000	0.000
481	A	739	HOH	0	0.012	0.010	31.111	0.001	0.001	0.000	0.000	0.000	0.000
482	A	740	HOH	0	-0.031	-0.041	30.794	-0.003	-0.003	0.000	0.000	0.000	0.000
483	A	741	HOH	0	-0.031	-0.035	8.534	-0.027	-0.027	0.000	0.000	0.000	0.000
484	A	742	HOH	0	-0.044	-0.040	35.284	0.003	0.003	0.000	0.000	0.000	0.000
485	A	745	HOH	0	0.019	0.020	16.129	0.003	0.003	0.000	0.000	0.000	0.000
486	A	747	HOH	0	0.023	0.020	21.872	-0.003	-0.003	0.000	0.000	0.000	0.000
487	A	748	HOH	0	-0.009	-0.008	28.873	0.003	0.003	0.000	0.000	0.000	0.000
488	A	752	HOH	0	-0.030	-0.017	14.562	0.026	0.026	0.000	0.000	0.000	0.000
489	A	754	HOH	0	-0.012	-0.017	31.228	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	755	HOH	0	0.011	0.001	27.888	0.002	0.002	0.000	0.000	0.000	0.000
491	A	758	HOH	0	0.015	0.000	26.311	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	759	HOH	0	0.016	0.003	22.362	-0.009	-0.009	0.000	0.000	0.000	0.000
493	A	761	HOH	0	-0.039	-0.022	50.305	0.001	0.001	0.000	0.000	0.000	0.000
494	A	762	HOH	0	-0.061	-0.053	30.861	0.003	0.003	0.000	0.000	0.000	0.000
495	A	765	HOH	0	0.000	0.019	32.184	-0.003	-0.003	0.000	0.000	0.000	0.000
496	A	766	HOH	0	0.054	0.044	26.197	-0.006	-0.006	0.000	0.000	0.000	0.000
497	A	768	HOH	0	-0.012	-0.009	47.509	0.000	0.000	0.000	0.000	0.000	0.000
498	A	769	HOH	0	-0.013	-0.015	28.705	-0.005	-0.005	0.000	0.000	0.000	0.000
499	A	772	HOH	0	-0.007	-0.011	20.772	-0.005	-0.005	0.000	0.000	0.000	0.000
500	A	779	HOH	0	-0.032	-0.020	6.197	0.062	0.062	0.000	0.000	0.000	0.000
501	A	780	HOH	0	-0.001	-0.001	37.440	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	784	HOH	0	0.038	0.016	41.412	0.002	0.002	0.000	0.000	0.000	0.000
503	A	787	HOH	0	-0.003	0.018	24.032	0.009	0.009	0.000	0.000	0.000	0.000
504	A	789	HOH	0	0.002	-0.002	34.527	0.002	0.002	0.000	0.000	0.000	0.000
505	A	791	HOH	0	0.010	0.006	12.636	-0.006	-0.006	0.000	0.000	0.000	0.000
506	A	792	HOH	0	-0.024	-0.013	15.178	0.017	0.017	0.000	0.000	0.000	0.000
507	A	793	HOH	0	-0.060	-0.053	26.048	0.006	0.006	0.000	0.000	0.000	0.000
508	A	794	HOH	0	0.012	0.002	28.935	0.000	0.000	0.000	0.000	0.000	0.000
509	A	796	HOH	0	-0.003	-0.003	20.496	-0.015	-0.015	0.000	0.000	0.000	0.000
510	A	797	HOH	0	-0.025	-0.019	33.963	0.000	0.000	0.000	0.000	0.000	0.000
511	A	798	HOH	0	-0.007	-0.001	33.056	-0.002	-0.002	0.000	0.000	0.000	0.000
512	A	799	HOH	0	-0.020	-0.008	19.761	-0.014	-0.014	0.000	0.000	0.000	0.000
513	A	800	HOH	0	-0.021	-0.014	18.596	0.011	0.011	0.000	0.000	0.000	0.000
514	A	801	HOH	0	-0.041	-0.042	30.127	-0.004	-0.004	0.000	0.000	0.000	0.000
515	A	802	HOH	0	0.018	0.012	3.537	-0.121	0.019	0.003	-0.063	-0.080	0.000
516	A	803	HOH	0	0.025	0.016	50.496	0.000	0.000	0.000	0.000	0.000	0.000
517	A	805	HOH	0	0.016	0.015	25.309	-0.005	-0.005	0.000	0.000	0.000	0.000
518	A	806	HOH	0	0.040	0.032	47.791	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	808	HOH	0	0.004	0.004	19.399	-0.005	-0.005	0.000	0.000	0.000	0.000
520	A	811	HOH	0	0.036	0.020	19.700	-0.010	-0.010	0.000	0.000	0.000	0.000
521	A	812	HOH	0	0.001	0.007	23.408	0.006	0.006	0.000	0.000	0.000	0.000
522	A	813	HOH	0	-0.037	-0.032	7.828	0.147	0.147	0.000	0.000	0.000	0.000
523	A	815	HOH	0	-0.028	-0.025	24.632	0.004	0.004	0.000	0.000	0.000	0.000
524	A	817	HOH	0	-0.003	-0.002	14.158	0.017	0.017	0.000	0.000	0.000	0.000
525	A	818	HOH	0	-0.054	-0.039	13.944	-0.005	-0.005	0.000	0.000	0.000	0.000
526	A	821	HOH	0	-0.010	-0.019	13.755	0.023	0.023	0.000	0.000	0.000	0.000
527	A	823	HOH	0	-0.015	-0.008	2.445	1.515	-2.285	7.599	-2.091	-1.707	-0.014

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:ALA)