FMO DATABASE

FMODB ID: PJ299

Calculation Name: 4I84-A-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I84

Chain ID: A

ChEMBL ID:

UniProt ID: P44602

Base Structure: X-ray

Registration Date: 2018-09-07

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	497
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5046753.202831
FMO2-HF: Nuclear repulsion	4920438.783062
FMO2-HF: Total energy	-126314.419769
FMO2-MP2: Total energy	-126684.431907

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:0:ACE)

Summations of interaction energy for fragment #1(A:0:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.816	2.478	2.365	-0.637	-2.389	-0.019

Interaction energy analysis for fragmet #1(A:0:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.086 / q_NPA : 0.027

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	2	ASP	-1	-0.792	-0.867	3.941	-0.050	1.254	-0.008	-0.566	-0.730	-0.001
4	A	3	LEU	0	0.029	0.037	5.947	0.393	0.393	0.000	0.000	0.000	0.000
5	A	4	PRO	0	-0.008	0.007	6.913	-0.511	-0.511	0.000	0.000	0.000	0.000
6	A	5	GLN	0	-0.006	0.006	5.090	0.216	0.216	0.000	0.000	0.000	0.000
7	A	6	GLY	0	0.037	0.009	8.421	0.073	0.073	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.007	-0.003	11.305	0.047	0.047	0.000	0.000	0.000	0.000
9	A	8	SER	0	-0.025	-0.005	14.335	0.041	0.041	0.000	0.000	0.000	0.000
10	A	9	VAL	0	-0.017	-0.013	17.831	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	10	VAL	0	-0.007	0.018	20.757	0.018	0.018	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.023	0.042	23.319	0.015	0.015	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.023	0.016	24.950	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.953	-0.974	24.924	-0.078	-0.078	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.026	-0.005	21.172	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	15	ASN	0	-0.065	-0.030	20.322	0.006	0.006	0.000	0.000	0.000	0.000
17	A	16	VAL	0	0.060	0.024	13.860	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	17	SER	0	0.020	0.064	16.113	0.016	0.016	0.000	0.000	0.000	0.000
19	A	18	THR	0	0.012	0.003	10.240	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	19	ILE	0	0.019	0.010	13.630	0.036	0.036	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.017	0.024	13.168	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	21	ASN	0	0.018	0.005	11.575	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.874	0.936	12.816	0.074	0.074	0.000	0.000	0.000	0.000
24	A	23	MET	0	0.001	0.025	10.746	0.017	0.017	0.000	0.000	0.000	0.000
25	A	24	THR	0	-0.001	-0.008	14.118	0.006	0.006	0.000	0.000	0.000	0.000
26	A	25	ILE	0	-0.023	-0.014	15.480	0.000	0.000	0.000	0.000	0.000	0.000
27	A	26	ASP	-1	-0.791	-0.856	19.124	-0.094	-0.094	0.000	0.000	0.000	0.000
28	A	27	GLN	0	-0.029	-0.035	22.675	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.935	0.958	24.389	0.096	0.096	0.000	0.000	0.000	0.000
30	A	29	THR	0	0.000	0.016	27.356	0.006	0.006	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.016	0.006	28.302	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	THR	0	0.027	0.028	27.413	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	32	THR	0	-0.054	-0.010	22.520	0.001	0.001	0.000	0.000	0.000	0.000
34	A	33	GLN	0	-0.015	-0.026	21.831	0.009	0.009	0.000	0.000	0.000	0.000
35	A	34	ILE	0	-0.031	-0.005	16.446	0.008	0.008	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.686	-0.816	17.694	-0.220	-0.220	0.000	0.000	0.000	0.000
37	A	36	TRP	0	-0.015	-0.032	11.652	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	37	HIS	0	0.038	0.051	8.216	0.081	0.081	0.000	0.000	0.000	0.000
39	A	38	SER	0	-0.020	-0.022	7.432	-0.066	-0.066	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.030	0.007	9.930	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.735	-0.824	7.949	-1.256	-1.256	0.000	0.000	0.000	0.000
42	A	41	ILE	0	-0.007	0.000	9.877	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.069	0.030	8.824	0.063	0.063	0.000	0.000	0.000	0.000
44	A	43	GLN	0	-0.021	-0.020	9.647	0.088	0.088	0.000	0.000	0.000	0.000
45	A	44	ASN	0	-0.048	-0.030	11.837	0.009	0.009	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.823	0.937	8.423	0.107	0.107	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.830	-0.903	12.726	-0.133	-0.133	0.000	0.000	0.000	0.000
48	A	47	VAL	0	0.009	0.004	13.104	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.823	-0.897	15.553	-0.095	-0.095	0.000	0.000	0.000	0.000
50	A	49	PHE	0	-0.018	-0.012	17.481	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.905	0.964	21.178	0.108	0.108	0.000	0.000	0.000	0.000
52	A	51	GLN	0	-0.019	-0.028	24.308	0.001	0.001	0.000	0.000	0.000	0.000
53	A	52	PRO	0	0.054	0.040	26.648	0.006	0.006	0.000	0.000	0.000	0.000
54	A	53	ASP	-1	-0.763	-0.858	30.263	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.017	-0.011	30.131	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	55	ASN	0	-0.035	-0.017	31.111	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	56	SER	0	0.000	0.024	28.199	0.000	0.000	0.000	0.000	0.000	0.000
58	A	57	VAL	0	-0.011	0.006	26.162	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	58	ALA	0	0.007	0.007	21.388	0.003	0.003	0.000	0.000	0.000	0.000
60	A	59	TYR	0	-0.057	-0.055	21.796	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	60	ASN	0	-0.011	0.000	16.846	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.837	0.906	18.416	0.179	0.179	0.000	0.000	0.000	0.000
63	A	62	VAL	0	-0.035	-0.022	13.235	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	63	THR	0	-0.031	-0.035	15.079	0.027	0.027	0.000	0.000	0.000	0.000
65	A	64	GLY	0	0.049	0.049	12.293	0.038	0.038	0.000	0.000	0.000	0.000
66	A	65	GLY	0	-0.015	-0.009	12.243	0.039	0.039	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.023	-0.008	8.410	0.185	0.185	0.000	0.000	0.000	0.000
68	A	67	ALA	0	0.030	0.001	11.868	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.003	-0.009	11.725	-0.090	-0.090	0.000	0.000	0.000	0.000
70	A	69	GLN	0	-0.041	-0.007	10.191	0.161	0.161	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.015	-0.015	11.356	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	71	GLN	0	0.037	0.006	9.794	0.140	0.140	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.011	0.027	13.479	0.055	0.055	0.000	0.000	0.000	0.000
74	A	73	LYS	1	0.918	0.967	14.894	0.143	0.143	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.025	0.010	16.475	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	75	THR	0	-0.022	-0.012	18.430	0.021	0.021	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.037	0.028	21.121	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	77	ASN	0	0.000	-0.003	23.696	0.000	0.000	0.000	0.000	0.000	0.000
79	A	78	GLY	0	0.071	0.043	26.403	0.010	0.010	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.758	0.895	26.576	0.085	0.085	0.000	0.000	0.000	0.000
81	A	80	VAL	0	0.042	0.019	19.988	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	81	TYR	0	-0.038	-0.021	22.756	0.007	0.007	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.005	-0.007	15.649	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.012	0.007	19.441	0.016	0.016	0.000	0.000	0.000	0.000
85	A	84	ASN	0	0.016	-0.012	13.716	0.015	0.015	0.000	0.000	0.000	0.000
86	A	85	PRO	0	0.042	0.019	17.995	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	ASN	0	-0.055	-0.015	15.259	0.059	0.059	0.000	0.000	0.000	0.000
88	A	87	GLY	0	0.044	0.031	17.648	0.012	0.012	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.052	-0.022	16.454	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	89	ILE	0	0.011	0.004	15.089	0.039	0.039	0.000	0.000	0.000	0.000
91	A	90	ILE	0	0.001	0.017	15.687	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.023	-0.019	14.884	0.022	0.022	0.000	0.000	0.000	0.000
93	A	92	GLN	0	-0.010	-0.036	17.733	0.004	0.004	0.000	0.000	0.000	0.000
94	A	93	GLY	0	-0.014	-0.011	18.734	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	94	ALA	0	-0.019	0.021	17.015	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.995	-0.996	18.501	-0.085	-0.085	0.000	0.000	0.000	0.000
97	A	96	ILE	0	0.012	0.001	19.208	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	97	ASN	0	-0.075	-0.048	21.713	0.023	0.023	0.000	0.000	0.000	0.000
99	A	98	VAL	0	0.024	0.015	22.866	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	99	ALA	0	0.045	0.026	25.756	0.009	0.009	0.000	0.000	0.000	0.000
101	A	100	GLY	0	0.009	0.000	27.389	0.008	0.008	0.000	0.000	0.000	0.000
102	A	101	LEU	0	0.004	0.009	21.296	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	102	PHE	0	-0.004	-0.005	24.380	0.011	0.011	0.000	0.000	0.000	0.000
104	A	103	ALA	0	0.019	0.012	21.155	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	104	THR	0	0.012	0.002	21.794	0.016	0.016	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.056	-0.038	20.584	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	106	LYS	1	0.751	0.887	22.331	0.109	0.109	0.000	0.000	0.000	0.000
108	A	107	ASP	-1	-0.716	-0.851	22.525	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	108	LEU	0	0.027	0.042	24.257	0.015	0.015	0.000	0.000	0.000	0.000
110	A	109	GLU	-1	-0.830	-0.863	24.521	-0.126	-0.126	0.000	0.000	0.000	0.000
111	A	110	ARG	1	0.911	0.944	24.622	0.109	0.109	0.000	0.000	0.000	0.000
112	A	111	ILE	0	-0.041	0.008	26.286	0.008	0.008	0.000	0.000	0.000	0.000
113	A	112	SER	0	0.001	0.013	28.330	0.006	0.006	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.775	-0.858	29.652	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	114	ASN	0	-0.005	0.028	31.151	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	GLY	0	0.085	0.044	34.569	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	ASN	0	0.018	-0.009	36.774	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.094	0.049	34.605	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	ASN	0	0.010	-0.015	34.684	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.013	0.011	34.733	0.001	0.001	0.000	0.000	0.000	0.000
121	A	120	ASN	0	0.058	0.042	30.470	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.910	0.965	31.126	0.074	0.074	0.000	0.000	0.000	0.000
123	A	122	PHE	0	-0.012	-0.001	24.044	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	123	THR	0	0.004	0.003	28.143	0.007	0.007	0.000	0.000	0.000	0.000
125	A	124	ARG	1	0.777	0.863	26.603	0.098	0.098	0.000	0.000	0.000	0.000
126	A	125	LYS	1	0.941	0.986	19.656	0.206	0.206	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.065	-0.057	25.413	0.003	0.003	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.877	0.948	27.378	0.064	0.064	0.000	0.000	0.000	0.000
129	A	128	ASP	-1	-0.840	-0.910	29.481	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	129	GLY	0	0.001	0.007	32.773	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	130	GLN	0	-0.014	-0.025	27.163	0.002	0.002	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.040	0.031	27.392	0.001	0.001	0.000	0.000	0.000	0.000
133	A	132	VAL	0	0.048	0.046	21.935	0.004	0.004	0.000	0.000	0.000	0.000
134	A	133	LYS	1	0.954	1.012	17.077	0.216	0.216	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.826	-0.891	24.065	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	135	GLY	0	0.004	0.012	21.796	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	136	GLN	0	-0.032	-0.020	21.279	0.013	0.013	0.000	0.000	0.000	0.000
138	A	137	VAL	0	0.001	-0.007	20.748	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	138	ILE	0	-0.016	-0.004	20.612	0.020	0.020	0.000	0.000	0.000	0.000
140	A	139	ASN	0	-0.001	-0.006	20.492	-0.036	-0.036	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.896	0.940	19.395	0.153	0.153	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.071	0.051	21.131	0.011	0.011	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.908	0.956	21.997	0.098	0.098	0.000	0.000	0.000	0.000
144	A	143	ILE	0	-0.018	-0.012	22.934	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.934	0.965	25.085	0.087	0.087	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.024	-0.017	27.011	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.907	0.953	29.239	0.085	0.085	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.760	-0.854	31.709	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	148	PHE	0	-0.020	-0.024	27.912	0.004	0.004	0.000	0.000	0.000	0.000
150	A	149	VAL	0	0.004	0.014	26.374	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	150	VAL	0	-0.040	-0.002	27.547	0.008	0.008	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.010	0.009	23.792	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	152	ASN	0	0.030	0.006	25.399	0.007	0.007	0.000	0.000	0.000	0.000
154	A	153	GLY	0	0.073	0.018	25.123	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	154	ASP	-1	-0.697	-0.804	25.776	-0.107	-0.107	0.000	0.000	0.000	0.000
156	A	155	LYS	1	0.985	1.030	25.626	0.100	0.100	0.000	0.000	0.000	0.000
157	A	156	VAL	0	-0.068	-0.030	25.409	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	157	ILE	0	0.003	-0.001	24.937	0.012	0.012	0.000	0.000	0.000	0.000
159	A	158	ASN	0	-0.004	-0.010	25.183	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.868	-0.949	24.660	-0.090	-0.090	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.037	0.037	25.283	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.963	-0.982	26.239	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	162	ILE	0	-0.035	-0.019	26.786	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.857	-0.912	28.909	-0.062	-0.062	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.010	-0.004	30.565	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	165	THR	0	0.008	0.015	32.461	0.004	0.004	0.000	0.000	0.000	0.000
167	A	166	ASN	0	0.079	0.040	35.602	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	167	ASN	0	-0.045	-0.012	37.509	0.004	0.004	0.000	0.000	0.000	0.000
169	A	168	GLY	0	-0.007	0.021	34.715	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	169	LYS	1	0.899	0.960	34.120	0.082	0.082	0.000	0.000	0.000	0.000
171	A	170	VAL	0	0.024	-0.005	30.697	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	171	TYR	0	-0.025	-0.033	31.319	0.007	0.007	0.000	0.000	0.000	0.000
173	A	172	LEU	0	0.001	0.009	28.804	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	173	SER	0	0.007	-0.028	29.865	0.006	0.006	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.034	-0.023	29.809	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.074	0.041	31.129	0.007	0.007	0.000	0.000	0.000	0.000
177	A	176	TYR	0	-0.044	-0.044	32.162	0.006	0.006	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.032	-0.025	31.172	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	178	PHE	0	0.009	-0.009	29.940	0.007	0.007	0.000	0.000	0.000	0.000
180	A	179	THR	0	-0.027	-0.005	31.120	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	180	PHE	0	-0.038	-0.019	28.954	0.003	0.003	0.000	0.000	0.000	0.000
182	A	181	THR	0	0.012	0.021	32.157	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.025	-0.020	34.227	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	183	SER	0	-0.042	-0.010	35.580	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	ASP	-1	-0.899	-0.956	37.359	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	185	SER	0	0.031	0.040	33.468	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	186	SER	0	-0.022	0.027	35.082	0.004	0.004	0.000	0.000	0.000	0.000
188	A	187	ILE	0	0.014	0.015	34.314	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	188	SER	0	-0.028	-0.001	35.561	0.005	0.005	0.000	0.000	0.000	0.000
190	A	189	VAL	0	0.038	0.023	35.760	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.007	0.018	33.022	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	LEU	0	-0.026	-0.029	35.026	0.002	0.002	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.748	-0.867	32.174	-0.080	-0.080	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.712	-0.822	31.016	-0.099	-0.099	0.000	0.000	0.000	0.000
195	A	194	ASN	0	-0.079	-0.061	33.268	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	ALA	0	0.059	0.017	33.344	0.003	0.003	0.000	0.000	0.000	0.000
197	A	196	VAL	0	-0.029	0.004	29.909	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	GLN	0	-0.036	-0.028	32.593	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.023	0.001	31.865	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	ILE	0	-0.006	-0.001	30.182	0.005	0.005	0.000	0.000	0.000	0.000
201	A	200	VAL	0	-0.026	-0.017	30.137	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	201	GLN	0	-0.015	-0.008	29.173	0.009	0.009	0.000	0.000	0.000	0.000
203	A	202	ASN	0	0.014	-0.002	29.789	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.817	-0.907	29.485	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	204	GLY	0	0.025	0.035	29.686	0.003	0.003	0.000	0.000	0.000	0.000
206	A	205	ILE	0	-0.030	-0.022	30.449	0.006	0.006	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.004	0.006	30.854	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	207	LYS	1	0.911	0.963	32.879	0.060	0.060	0.000	0.000	0.000	0.000
209	A	208	ALA	0	0.016	0.000	34.077	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	209	GLY	0	0.112	0.073	36.211	0.004	0.004	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.891	-0.939	37.869	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	211	ILE	0	-0.016	-0.014	34.728	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	212	THR	0	-0.039	-0.019	35.460	0.006	0.006	0.000	0.000	0.000	0.000
214	A	213	LEU	0	0.007	0.014	33.383	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	214	ASN	0	0.015	-0.005	34.388	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	ALA	0	0.032	0.016	34.134	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.883	0.957	35.262	0.059	0.059	0.000	0.000	0.000	0.000
218	A	217	GLY	0	0.059	0.045	36.912	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	218	ARG	1	0.789	0.892	36.371	0.061	0.061	0.000	0.000	0.000	0.000
220	A	219	ASN	0	-0.011	0.044	41.808	0.000	0.000	0.000	0.000	0.000	0.000
221	A	220	GLN	0	0.008	-0.015	39.754	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.026	0.025	41.954	0.000	0.000	0.000	0.000	0.000	0.000
223	A	222	LEU	0	-0.014	0.009	36.245	0.001	0.001	0.000	0.000	0.000	0.000
224	A	223	ASP	-1	-0.719	-0.793	39.541	-0.043	-0.043	0.000	0.000	0.000	0.000
225	A	224	SER	0	-0.010	-0.002	36.595	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.012	-0.018	34.305	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	VAL	0	-0.007	0.000	34.827	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	227	MET	0	-0.024	-0.005	33.565	0.004	0.004	0.000	0.000	0.000	0.000
229	A	228	ASN	0	0.010	-0.019	34.387	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	229	ASN	0	-0.025	-0.041	34.430	0.007	0.007	0.000	0.000	0.000	0.000
231	A	230	GLY	0	0.097	0.064	34.361	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.051	0.001	35.010	0.002	0.002	0.000	0.000	0.000	0.000
233	A	232	LEU	0	-0.028	-0.001	34.740	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	233	GLU	-1	-0.823	-0.904	37.128	-0.046	-0.046	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.008	0.018	38.236	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	235	THR	0	-0.017	-0.036	40.341	0.004	0.004	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.882	0.958	42.394	0.033	0.033	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.012	0.002	43.085	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	SER	0	-0.011	-0.024	45.983	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	ASN	0	-0.007	-0.028	49.142	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	240	LYS	1	0.915	0.984	45.385	0.043	0.043	0.000	0.000	0.000	0.000
242	A	241	ASN	0	-0.046	-0.024	41.844	0.001	0.001	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.044	0.033	42.496	0.003	0.003	0.000	0.000	0.000	0.000
244	A	243	LYS	1	0.938	0.988	42.607	0.050	0.050	0.000	0.000	0.000	0.000
245	A	244	VAL	0	0.030	0.010	38.973	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	245	VAL	0	-0.050	-0.025	39.770	0.003	0.003	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.007	0.007	38.461	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	247	SER	0	-0.062	-0.048	38.839	0.003	0.003	0.000	0.000	0.000	0.000
249	A	248	ALA	0	0.028	0.017	38.069	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	249	ASP	-1	-0.717	-0.799	39.978	-0.046	-0.046	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.777	-0.834	40.087	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	251	VAL	0	0.020	0.006	39.572	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	252	GLN	0	-0.016	-0.005	38.420	0.004	0.004	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.039	-0.016	38.875	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	254	ASN	0	0.059	0.012	36.582	0.005	0.005	0.000	0.000	0.000	0.000
256	A	255	ASN	0	0.028	0.012	39.626	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	256	LYS	1	0.938	0.977	37.131	0.037	0.037	0.000	0.000	0.000	0.000
258	A	257	SER	0	-0.046	-0.010	38.567	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	258	ASP	-1	-0.727	-0.848	39.115	-0.038	-0.038	0.000	0.000	0.000	0.000
260	A	259	ILE	0	-0.009	0.005	39.736	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	260	LYS	1	0.866	0.941	41.336	0.041	0.041	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.072	0.046	42.097	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	262	GLU	-1	-0.845	-0.918	44.252	-0.038	-0.038	0.000	0.000	0.000	0.000
264	A	263	SER	0	-0.036	0.004	46.057	0.003	0.003	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.822	-0.905	46.237	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	265	VAL	0	0.023	0.012	43.420	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.049	-0.011	44.215	0.002	0.002	0.000	0.000	0.000	0.000
268	A	267	PHE	0	0.045	0.018	42.650	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	268	THR	0	0.016	-0.015	43.720	0.003	0.003	0.000	0.000	0.000	0.000
270	A	269	ASN	0	0.018	0.043	42.810	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	270	GLU	-1	-0.797	-0.862	42.706	-0.049	-0.049	0.000	0.000	0.000	0.000
272	A	271	PRO	0	0.052	0.027	46.364	0.002	0.002	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.962	0.960	46.347	0.042	0.042	0.000	0.000	0.000	0.000
274	A	273	ASN	0	-0.130	-0.062	45.256	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	LYS	1	0.921	0.972	47.993	0.031	0.031	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.032	0.033	43.697	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	276	LYS	1	0.828	0.916	44.130	0.041	0.041	0.000	0.000	0.000	0.000
278	A	277	ILE	0	0.022	0.014	44.132	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	278	THR	0	0.015	0.019	43.686	0.003	0.003	0.000	0.000	0.000	0.000
280	A	279	SER	0	-0.028	-0.024	43.430	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	280	GLN	0	-0.030	-0.010	41.902	0.004	0.004	0.000	0.000	0.000	0.000
282	A	281	THR	0	0.061	0.031	44.813	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.026	0.021	44.315	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	SER	0	-0.007	0.031	43.066	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	284	LYS	1	0.914	0.961	43.091	0.038	0.038	0.000	0.000	0.000	0.000
286	A	285	VAL	0	0.041	0.029	43.857	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	286	THR	0	-0.012	-0.010	45.673	0.003	0.003	0.000	0.000	0.000	0.000
288	A	287	SER	0	0.028	-0.017	46.475	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	288	PRO	0	-0.025	0.012	48.770	0.002	0.002	0.000	0.000	0.000	0.000
290	A	289	LYS	1	0.935	0.985	50.325	0.035	0.035	0.000	0.000	0.000	0.000
291	A	290	ILE	0	0.022	0.015	47.679	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	291	ASN	0	-0.057	-0.017	48.804	0.003	0.003	0.000	0.000	0.000	0.000
293	A	292	PHE	0	0.066	0.012	46.964	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	293	THR	0	-0.012	-0.007	48.638	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	GLY	0	0.043	0.015	48.494	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	295	LYS	1	0.894	0.961	50.139	0.032	0.032	0.000	0.000	0.000	0.000
297	A	296	SER	0	0.005	0.002	51.283	0.002	0.002	0.000	0.000	0.000	0.000
298	A	297	VAL	0	0.036	0.028	49.078	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	298	ASN	0	-0.015	0.060	49.566	0.002	0.002	0.000	0.000	0.000	0.000
300	A	299	ILE	0	0.023	0.028	48.918	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	300	ASN	0	-0.058	-0.037	48.420	0.000	0.000	0.000	0.000	0.000	0.000
302	A	301	GLY	-1	-0.813	-0.897	48.352	-0.030	-0.030	0.000	0.000	0.000	0.000
303	A	402	HOH	0	-0.028	-0.022	13.582	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	403	HOH	0	0.013	0.011	42.740	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	404	HOH	0	0.003	0.002	28.453	0.002	0.002	0.000	0.000	0.000	0.000
306	A	405	HOH	0	0.033	0.020	23.327	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	407	HOH	0	-0.021	-0.020	39.456	0.001	0.001	0.000	0.000	0.000	0.000
308	A	408	HOH	0	-0.004	-0.012	7.062	0.032	0.032	0.000	0.000	0.000	0.000
309	A	409	HOH	0	0.000	0.003	10.252	0.003	0.003	0.000	0.000	0.000	0.000
310	A	410	HOH	0	-0.003	0.012	36.142	0.001	0.001	0.000	0.000	0.000	0.000
311	A	411	HOH	0	-0.002	0.004	19.009	0.007	0.007	0.000	0.000	0.000	0.000
312	A	412	HOH	0	0.010	0.000	10.960	0.002	0.002	0.000	0.000	0.000	0.000
313	A	413	HOH	0	-0.037	-0.030	23.923	0.004	0.004	0.000	0.000	0.000	0.000
314	A	414	HOH	0	-0.070	-0.056	24.120	0.004	0.004	0.000	0.000	0.000	0.000
315	A	415	HOH	0	-0.049	-0.035	39.238	0.002	0.002	0.000	0.000	0.000	0.000
316	A	416	HOH	0	-0.032	-0.026	44.183	0.000	0.000	0.000	0.000	0.000	0.000
317	A	417	HOH	0	-0.027	-0.011	9.191	0.028	0.028	0.000	0.000	0.000	0.000
318	A	419	HOH	0	-0.031	-0.013	43.914	0.001	0.001	0.000	0.000	0.000	0.000
319	A	420	HOH	0	-0.030	-0.040	29.958	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	421	HOH	0	0.003	-0.003	33.564	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	422	HOH	0	-0.028	-0.010	38.601	0.000	0.000	0.000	0.000	0.000	0.000
322	A	423	HOH	0	-0.005	-0.017	41.061	0.001	0.001	0.000	0.000	0.000	0.000
323	A	424	HOH	0	-0.014	-0.028	40.608	0.000	0.000	0.000	0.000	0.000	0.000
324	A	425	HOH	0	0.009	-0.001	19.157	0.003	0.003	0.000	0.000	0.000	0.000
325	A	427	HOH	0	-0.062	-0.041	33.192	0.002	0.002	0.000	0.000	0.000	0.000
326	A	429	HOH	0	-0.012	-0.011	16.104	0.000	0.000	0.000	0.000	0.000	0.000
327	A	430	HOH	0	-0.042	-0.033	50.894	0.001	0.001	0.000	0.000	0.000	0.000
328	A	432	HOH	0	0.016	0.018	39.506	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	433	HOH	0	-0.035	-0.039	41.811	0.000	0.000	0.000	0.000	0.000	0.000
330	A	434	HOH	0	-0.053	-0.045	23.420	0.003	0.003	0.000	0.000	0.000	0.000
331	A	435	HOH	0	0.006	-0.013	19.536	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	436	HOH	0	-0.020	-0.025	15.823	0.009	0.009	0.000	0.000	0.000	0.000
333	A	437	HOH	0	-0.038	-0.029	16.364	0.018	0.018	0.000	0.000	0.000	0.000
334	A	439	HOH	0	-0.047	-0.052	40.740	0.000	0.000	0.000	0.000	0.000	0.000
335	A	440	HOH	0	-0.008	-0.005	40.862	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	441	HOH	0	0.011	-0.005	38.990	0.000	0.000	0.000	0.000	0.000	0.000
337	A	442	HOH	0	-0.027	-0.024	8.408	0.085	0.085	0.000	0.000	0.000	0.000
338	A	443	HOH	0	-0.033	-0.024	22.160	0.006	0.006	0.000	0.000	0.000	0.000
339	A	445	HOH	0	-0.040	-0.040	39.978	0.000	0.000	0.000	0.000	0.000	0.000
340	A	446	HOH	0	-0.041	-0.031	15.082	0.013	0.013	0.000	0.000	0.000	0.000
341	A	447	HOH	0	0.021	0.012	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	448	HOH	0	0.001	0.004	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	449	HOH	0	-0.040	-0.028	27.847	0.000	0.000	0.000	0.000	0.000	0.000
344	A	450	HOH	0	0.036	0.046	47.581	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	451	HOH	0	-0.004	0.011	14.803	0.017	0.017	0.000	0.000	0.000	0.000
346	A	452	HOH	0	0.050	0.047	29.394	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	453	HOH	0	0.013	-0.012	35.987	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	454	HOH	0	-0.049	-0.038	31.477	0.001	0.001	0.000	0.000	0.000	0.000
349	A	455	HOH	0	-0.022	-0.033	49.604	0.000	0.000	0.000	0.000	0.000	0.000
350	A	456	HOH	0	-0.039	-0.039	28.665	0.001	0.001	0.000	0.000	0.000	0.000
351	A	457	HOH	0	-0.004	-0.004	18.080	0.005	0.005	0.000	0.000	0.000	0.000
352	A	458	HOH	0	-0.026	-0.027	30.598	0.003	0.003	0.000	0.000	0.000	0.000
353	A	459	HOH	0	0.007	0.012	24.283	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	460	HOH	0	-0.077	-0.058	40.606	0.000	0.000	0.000	0.000	0.000	0.000
355	A	461	HOH	0	-0.037	-0.020	53.043	0.000	0.000	0.000	0.000	0.000	0.000
356	A	462	HOH	0	-0.014	-0.031	32.496	0.000	0.000	0.000	0.000	0.000	0.000
357	A	463	HOH	0	-0.057	-0.056	26.174	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	464	HOH	0	0.025	0.023	24.697	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	465	HOH	0	-0.018	-0.011	28.021	0.000	0.000	0.000	0.000	0.000	0.000
360	A	466	HOH	0	-0.003	-0.011	11.410	0.031	0.031	0.000	0.000	0.000	0.000
361	A	467	HOH	0	-0.012	-0.015	14.313	0.017	0.017	0.000	0.000	0.000	0.000
362	A	468	HOH	0	0.060	0.043	19.830	-0.009	-0.009	0.000	0.000	0.000	0.000
363	A	469	HOH	0	0.000	-0.009	48.140	0.000	0.000	0.000	0.000	0.000	0.000
364	A	470	HOH	0	-0.002	-0.029	30.677	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	472	HOH	0	-0.024	-0.012	44.893	0.001	0.001	0.000	0.000	0.000	0.000
366	A	473	HOH	0	-0.031	-0.035	22.086	0.003	0.003	0.000	0.000	0.000	0.000
367	A	475	HOH	0	0.004	0.002	35.042	0.000	0.000	0.000	0.000	0.000	0.000
368	A	477	HOH	0	-0.032	-0.034	17.629	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	479	HOH	0	-0.019	-0.025	23.886	0.005	0.005	0.000	0.000	0.000	0.000
370	A	480	HOH	0	0.057	0.029	18.720	-0.008	-0.008	0.000	0.000	0.000	0.000
371	A	481	HOH	0	-0.026	-0.024	16.325	-0.007	-0.007	0.000	0.000	0.000	0.000
372	A	482	HOH	0	-0.008	-0.012	30.575	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	483	HOH	0	-0.058	-0.045	39.018	0.001	0.001	0.000	0.000	0.000	0.000
374	A	484	HOH	0	0.016	0.011	26.015	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	486	HOH	0	-0.003	-0.007	29.675	0.001	0.001	0.000	0.000	0.000	0.000
376	A	488	HOH	0	-0.034	-0.020	54.753	0.000	0.000	0.000	0.000	0.000	0.000
377	A	489	HOH	0	-0.003	-0.020	29.859	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	490	HOH	0	-0.019	-0.020	55.447	0.000	0.000	0.000	0.000	0.000	0.000
379	A	491	HOH	0	-0.059	-0.054	19.602	0.002	0.002	0.000	0.000	0.000	0.000
380	A	492	HOH	0	0.069	0.036	2.706	0.375	0.227	1.981	-1.139	-0.694	-0.010
381	A	493	HOH	0	-0.003	-0.011	37.042	0.000	0.000	0.000	0.000	0.000	0.000
382	A	495	HOH	0	-0.047	-0.059	34.078	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	496	HOH	0	0.017	0.013	45.970	0.000	0.000	0.000	0.000	0.000	0.000
384	A	497	HOH	0	-0.043	-0.034	25.325	0.003	0.003	0.000	0.000	0.000	0.000
385	A	498	HOH	0	-0.025	-0.048	49.679	0.000	0.000	0.000	0.000	0.000	0.000
386	A	499	HOH	0	-0.002	-0.003	48.979	0.001	0.001	0.000	0.000	0.000	0.000
387	A	501	HOH	0	-0.057	-0.030	34.747	0.002	0.002	0.000	0.000	0.000	0.000
388	A	504	HOH	0	0.028	0.022	15.636	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	507	HOH	0	-0.033	-0.028	35.514	0.001	0.001	0.000	0.000	0.000	0.000
390	A	508	HOH	0	-0.052	-0.049	33.954	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	510	HOH	0	0.039	0.043	3.932	0.085	0.143	0.000	-0.028	-0.030	0.000
392	A	511	HOH	0	-0.039	-0.024	25.493	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	512	HOH	0	-0.037	-0.026	26.890	0.004	0.004	0.000	0.000	0.000	0.000
394	A	513	HOH	0	-0.033	-0.021	38.768	0.000	0.000	0.000	0.000	0.000	0.000
395	A	514	HOH	0	0.021	0.017	31.564	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	515	HOH	0	-0.034	-0.032	46.233	0.000	0.000	0.000	0.000	0.000	0.000
397	A	517	HOH	0	0.001	0.000	36.036	0.001	0.001	0.000	0.000	0.000	0.000
398	A	518	HOH	0	-0.010	-0.021	20.204	0.002	0.002	0.000	0.000	0.000	0.000
399	A	519	HOH	0	-0.031	-0.037	41.483	0.001	0.001	0.000	0.000	0.000	0.000
400	A	520	HOH	0	-0.007	0.008	25.260	0.001	0.001	0.000	0.000	0.000	0.000
401	A	522	HOH	0	-0.010	0.006	24.622	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	523	HOH	0	-0.038	-0.022	27.912	0.002	0.002	0.000	0.000	0.000	0.000
403	A	524	HOH	0	0.003	0.000	51.653	0.000	0.000	0.000	0.000	0.000	0.000
404	A	525	HOH	0	-0.001	-0.023	13.845	0.007	0.007	0.000	0.000	0.000	0.000
405	A	526	HOH	0	-0.043	-0.037	13.211	0.023	0.023	0.000	0.000	0.000	0.000
406	A	527	HOH	0	-0.040	-0.042	35.230	0.001	0.001	0.000	0.000	0.000	0.000
407	A	529	HOH	0	-0.052	-0.028	46.591	0.000	0.000	0.000	0.000	0.000	0.000
408	A	530	HOH	0	-0.076	-0.083	43.096	0.001	0.001	0.000	0.000	0.000	0.000
409	A	531	HOH	0	-0.008	0.003	27.471	0.002	0.002	0.000	0.000	0.000	0.000
410	A	532	HOH	0	-0.037	-0.020	28.447	0.003	0.003	0.000	0.000	0.000	0.000
411	A	533	HOH	0	-0.004	0.001	6.197	-0.084	-0.084	0.000	0.000	0.000	0.000
412	A	537	HOH	0	0.045	0.026	39.925	0.000	0.000	0.000	0.000	0.000	0.000
413	A	538	HOH	0	0.052	0.026	34.251	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	539	HOH	0	-0.036	-0.028	25.852	0.000	0.000	0.000	0.000	0.000	0.000
415	A	542	HOH	0	0.003	0.017	42.480	0.001	0.001	0.000	0.000	0.000	0.000
416	A	547	HOH	0	0.003	0.001	31.606	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	548	HOH	0	-0.035	-0.026	25.258	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	550	HOH	0	0.038	0.020	29.083	-0.003	-0.003	0.000	0.000	0.000	0.000
419	A	551	HOH	0	0.026	0.015	40.213	0.000	0.000	0.000	0.000	0.000	0.000
420	A	553	HOH	0	-0.011	-0.010	8.921	0.011	0.011	0.000	0.000	0.000	0.000
421	A	554	HOH	0	-0.033	-0.038	20.150	0.003	0.003	0.000	0.000	0.000	0.000
422	A	555	HOH	0	-0.011	-0.029	38.977	0.000	0.000	0.000	0.000	0.000	0.000
423	A	556	HOH	0	-0.013	-0.016	21.933	0.004	0.004	0.000	0.000	0.000	0.000
424	A	557	HOH	0	0.038	0.025	49.587	0.000	0.000	0.000	0.000	0.000	0.000
425	A	558	HOH	0	0.012	-0.008	39.897	0.000	0.000	0.000	0.000	0.000	0.000
426	A	559	HOH	0	-0.007	-0.009	37.095	0.000	0.000	0.000	0.000	0.000	0.000
427	A	561	HOH	0	-0.019	-0.016	40.610	0.001	0.001	0.000	0.000	0.000	0.000
428	A	563	HOH	0	0.031	0.023	30.561	-0.004	-0.004	0.000	0.000	0.000	0.000
429	A	565	HOH	0	-0.037	-0.033	16.224	0.000	0.000	0.000	0.000	0.000	0.000
430	A	566	HOH	0	-0.031	-0.038	37.143	-0.001	-0.001	0.000	0.000	0.000	0.000
431	A	568	HOH	0	-0.004	-0.008	10.684	-0.012	-0.012	0.000	0.000	0.000	0.000
432	A	569	HOH	0	-0.011	-0.020	34.522	0.000	0.000	0.000	0.000	0.000	0.000
433	A	571	HOH	0	-0.099	-0.111	43.158	0.000	0.000	0.000	0.000	0.000	0.000
434	A	572	HOH	0	0.014	0.021	28.537	0.001	0.001	0.000	0.000	0.000	0.000
435	A	573	HOH	0	-0.014	-0.006	16.797	0.003	0.003	0.000	0.000	0.000	0.000
436	A	574	HOH	0	-0.043	-0.036	29.646	0.002	0.002	0.000	0.000	0.000	0.000
437	A	575	HOH	0	-0.021	-0.016	34.128	0.001	0.001	0.000	0.000	0.000	0.000
438	A	577	HOH	0	-0.021	-0.020	55.533	0.000	0.000	0.000	0.000	0.000	0.000
439	A	578	HOH	0	-0.022	-0.025	28.792	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	579	HOH	0	-0.003	-0.018	42.930	0.000	0.000	0.000	0.000	0.000	0.000
441	A	580	HOH	0	0.005	-0.003	8.455	0.010	0.010	0.000	0.000	0.000	0.000
442	A	581	HOH	0	-0.014	-0.019	35.333	0.000	0.000	0.000	0.000	0.000	0.000
443	A	582	HOH	0	0.006	0.002	44.490	0.001	0.001	0.000	0.000	0.000	0.000
444	A	583	HOH	0	-0.003	-0.012	30.830	0.003	0.003	0.000	0.000	0.000	0.000
445	A	584	HOH	0	0.021	-0.009	17.654	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	585	HOH	0	0.046	0.032	13.090	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	586	HOH	0	-0.001	-0.002	35.869	0.000	0.000	0.000	0.000	0.000	0.000
448	A	589	HOH	0	-0.040	-0.031	4.098	0.181	0.231	0.000	-0.016	-0.034	0.000
449	A	591	HOH	0	-0.037	-0.022	30.608	0.002	0.002	0.000	0.000	0.000	0.000
450	A	592	HOH	0	-0.026	-0.036	2.822	0.950	0.348	0.392	1.112	-0.901	-0.008
451	A	595	HOH	0	-0.046	-0.031	46.988	0.000	0.000	0.000	0.000	0.000	0.000
452	A	597	HOH	0	0.000	0.005	19.876	0.001	0.001	0.000	0.000	0.000	0.000
453	A	598	HOH	0	0.057	0.024	37.572	0.000	0.000	0.000	0.000	0.000	0.000
454	A	599	HOH	0	0.042	0.027	44.713	0.000	0.000	0.000	0.000	0.000	0.000
455	A	600	HOH	0	-0.026	-0.033	35.772	0.002	0.002	0.000	0.000	0.000	0.000
456	A	601	HOH	0	-0.027	-0.019	16.175	0.009	0.009	0.000	0.000	0.000	0.000
457	A	602	HOH	0	-0.026	-0.020	30.006	0.001	0.001	0.000	0.000	0.000	0.000
458	A	604	HOH	0	-0.030	-0.015	23.298	-0.004	-0.004	0.000	0.000	0.000	0.000
459	A	606	HOH	0	-0.036	-0.028	10.178	0.031	0.031	0.000	0.000	0.000	0.000
460	A	607	HOH	0	-0.048	-0.035	26.962	0.002	0.002	0.000	0.000	0.000	0.000
461	A	608	HOH	0	0.029	0.021	10.029	0.037	0.037	0.000	0.000	0.000	0.000
462	A	609	HOH	0	-0.046	-0.031	47.499	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	610	HOH	0	-0.015	-0.017	35.253	0.001	0.001	0.000	0.000	0.000	0.000
464	A	611	HOH	0	0.002	0.005	47.008	0.001	0.001	0.000	0.000	0.000	0.000
465	A	613	HOH	0	0.027	0.017	38.410	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	614	HOH	0	0.039	0.030	15.920	-0.003	-0.003	0.000	0.000	0.000	0.000
467	A	615	HOH	0	-0.010	-0.007	43.787	0.001	0.001	0.000	0.000	0.000	0.000
468	A	616	HOH	0	-0.035	-0.037	5.731	0.088	0.088	0.000	0.000	0.000	0.000
469	A	618	HOH	0	-0.021	-0.028	6.486	0.082	0.082	0.000	0.000	0.000	0.000
470	A	621	HOH	0	0.027	0.035	16.988	0.008	0.008	0.000	0.000	0.000	0.000
471	A	622	HOH	0	0.000	-0.039	49.984	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	624	HOH	0	-0.016	-0.011	49.433	0.001	0.001	0.000	0.000	0.000	0.000
473	A	628	HOH	0	-0.087	-0.071	44.369	0.001	0.001	0.000	0.000	0.000	0.000
474	A	630	HOH	0	-0.049	-0.041	48.870	-0.001	-0.001	0.000	0.000	0.000	0.000
475	A	631	HOH	0	-0.063	-0.067	26.035	-0.001	-0.001	0.000	0.000	0.000	0.000
476	A	632	HOH	0	-0.037	-0.029	44.502	0.000	0.000	0.000	0.000	0.000	0.000
477	A	633	HOH	0	-0.028	-0.027	45.887	0.000	0.000	0.000	0.000	0.000	0.000
478	A	634	HOH	0	-0.029	-0.022	30.132	0.002	0.002	0.000	0.000	0.000	0.000
479	A	635	HOH	0	0.000	0.014	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
480	A	637	HOH	0	-0.026	-0.031	33.529	0.000	0.000	0.000	0.000	0.000	0.000
481	A	638	HOH	0	0.021	0.033	11.244	-0.027	-0.027	0.000	0.000	0.000	0.000
482	A	639	HOH	0	-0.001	0.004	21.053	0.008	0.008	0.000	0.000	0.000	0.000
483	A	640	HOH	0	0.028	0.012	25.201	0.005	0.005	0.000	0.000	0.000	0.000
484	A	642	HOH	0	0.003	0.008	47.695	0.001	0.001	0.000	0.000	0.000	0.000
485	A	643	HOH	0	0.003	-0.008	6.492	0.050	0.050	0.000	0.000	0.000	0.000
486	A	644	HOH	0	-0.037	-0.025	22.646	-0.002	-0.002	0.000	0.000	0.000	0.000
487	A	646	HOH	0	0.003	0.009	24.896	-0.003	-0.003	0.000	0.000	0.000	0.000
488	A	649	HOH	0	-0.096	-0.093	28.897	0.001	0.001	0.000	0.000	0.000	0.000
489	A	651	HOH	0	-0.003	-0.013	35.904	0.001	0.001	0.000	0.000	0.000	0.000
490	A	656	HOH	0	-0.016	-0.011	32.317	0.002	0.002	0.000	0.000	0.000	0.000
491	A	657	HOH	0	0.000	-0.005	31.318	0.001	0.001	0.000	0.000	0.000	0.000
492	A	658	HOH	0	0.033	0.047	47.247	0.000	0.000	0.000	0.000	0.000	0.000
493	B	501	HOH	0	0.013	0.007	52.490	0.000	0.000	0.000	0.000	0.000	0.000
494	B	529	HOH	0	-0.048	-0.046	47.050	0.000	0.000	0.000	0.000	0.000	0.000
495	B	535	HOH	0	-0.023	-0.012	48.344	0.000	0.000	0.000	0.000	0.000	0.000
496	B	536	HOH	0	-0.028	-0.027	50.041	0.000	0.000	0.000	0.000	0.000	0.000
497	B	554	HOH	0	-0.064	-0.037	52.114	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:0:ACE)