FMO DATABASE

FMODB ID: 822NY

Calculation Name: 7RBR-AB-Xray89

Preferred Name:

Target Type:

Ligand Name: 1,2-ethanediol

ligand 3-letter code: EDO

PDB ID: 7RBR

Chain ID: AB

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-12-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	560
LigandCharge	1
Software	ABINIT-MP

Total energy (hartree)

FMO2-HF: Electronic energy	-7508303.60038
FMO2-HF: Nuclear repulsion	7339228.372167
FMO2-HF: Total energy	-169075.228213
FMO2-MP2: Total energy	-169558.410884

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:2:ACE)

Summations of interaction energy for fragment #1(A:2: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.
1.064	1.942	-0.011	-0.371	-0.495	0

Interaction energy analysis for fragmet #1(A:2:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.037 / q_NPA : 0.009

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].
3	A	4	THR	0	0.023	0.022	3.862	0.717	1.548	-0.010	-0.369	-0.452
4	A	5	ILE	0	-0.058	-0.013	6.909	-0.060	-0.060	0.000	0.000	0.000
5	A	6	LYS	1	0.890	0.935	10.710	0.332	0.332	0.000	0.000	0.000
6	A	7	VAL	0	-0.018	-0.013	13.561	-0.011	-0.011	0.000	0.000	0.000
7	A	8	PHE	0	0.010	0.012	16.501	0.008	0.008	0.000	0.000	0.000
8	A	9	THR	0	0.032	0.012	18.502	-0.005	-0.005	0.000	0.000	0.000
9	A	9	THR	0	0.025	0.009	21.086	0.004	0.004	0.000	0.000	0.000
10	A	11	VAL	0	0.041	0.024	24.934	0.000	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.706	-0.814	27.972	-0.041	-0.041	0.000	0.000	0.000
12	A	13	ASN	0	-0.066	-0.027	27.767	-0.005	-0.005	0.000	0.000	0.000
13	A	14	ILE	0	-0.031	-0.006	28.962	-0.003	-0.003	0.000	0.000	0.000
14	A	15	ASN	0	-0.047	-0.034	28.089	-0.003	-0.003	0.000	0.000	0.000
15	A	16	LEU	0	-0.042	-0.014	23.382	-0.003	-0.003	0.000	0.000	0.000
16	A	17	HIS	0	-0.021	-0.019	21.150	0.000	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.035	-0.032	16.251	-0.012	-0.012	0.000	0.000	0.000
18	A	19	GLN	0	-0.008	0.008	14.906	0.027	0.027	0.000	0.000	0.000
19	A	20	VAL	0	-0.013	-0.013	8.796	-0.051	-0.051	0.000	0.000	0.000
20	A	20	VAL	0	0.007	0.016	10.592	0.067	0.067	0.000	0.000	0.000
21	A	22	ASP	-1	-0.771	-0.880	5.084	0.131	0.178	-0.001	-0.002	-0.043
22	A	23	MET	0	-0.043	-0.028	6.238	-0.010	-0.010	0.000	0.000	0.000
23	A	24	SER	0	-0.114	-0.062	5.497	0.095	0.095	0.000	0.000	0.000
24	A	25	MET	0	0.030	0.025	7.438	0.135	0.135	0.000	0.000	0.000
25	A	26	THR	0	-0.046	-0.035	10.515	-0.067	-0.067	0.000	0.000	0.000
26	A	27	TYR	0	0.071	0.000	13.996	0.010	0.010	0.000	0.000	0.000
27	A	28	GLY	0	-0.012	0.000	15.689	0.016	0.016	0.000	0.000	0.000
28	A	29	GLN	0	-0.064	-0.032	13.211	0.011	0.011	0.000	0.000	0.000
29	A	29	GLN	0	-0.021	0.004	10.332	0.023	0.023	0.000	0.000	0.000
30	A	31	PHE	0	0.028	-0.005	14.810	-0.003	-0.003	0.000	0.000	0.000
31	A	32	GLY	0	0.041	0.040	18.232	0.005	0.005	0.000	0.000	0.000
32	A	33	PRO	0	-0.048	-0.047	20.329	-0.012	-0.012	0.000	0.000	0.000
33	A	34	THR	0	0.029	0.015	18.833	-0.004	-0.004	0.000	0.000	0.000
34	A	35	TYR	0	-0.052	-0.028	21.820	0.001	0.001	0.000	0.000	0.000
35	A	36	LEU	0	0.000	0.010	20.291	-0.007	-0.007	0.000	0.000	0.000
36	A	37	ASP	-1	-0.866	-0.924	23.581	-0.102	-0.102	0.000	0.000	0.000
37	A	38	GLY	0	-0.003	-0.014	27.132	0.003	0.003	0.000	0.000	0.000
38	A	39	ALA	0	-0.019	0.002	24.830	0.008	0.008	0.000	0.000	0.000
39	A	40	ASP	-1	-0.781	-0.858	23.675	-0.049	-0.049	0.000	0.000	0.000
40	A	41	VAL	0	-0.008	-0.016	19.144	-0.002	-0.002	0.000	0.000	0.000
41	A	42	THR	0	0.044	0.014	18.767	-0.007	-0.007	0.000	0.000	0.000
42	A	43	LYS	1	0.888	0.926	18.394	0.022	0.022	0.000	0.000	0.000
43	A	44	ILE	0	-0.021	0.005	16.865	0.002	0.002	0.000	0.000	0.000
44	A	45	LYS	1	0.861	0.918	10.332	0.046	0.046	0.000	0.000	0.000
45	A	46	PRO	0	0.004	0.015	10.863	-0.009	-0.009	0.000	0.000	0.000
46	A	47	HIS	0	0.077	0.040	12.066	-0.063	-0.063	0.000	0.000	0.000
47	A	48	ASN	0	0.051	0.006	12.184	-0.077	-0.077	0.000	0.000	0.000
48	A	49	SER	0	-0.053	-0.022	14.169	0.014	0.014	0.000	0.000	0.000
49	A	50	HIS	0	0.039	0.029	15.286	0.022	0.022	0.000	0.000	0.000
50	A	51	GLU	-1	-0.768	-0.866	13.832	-0.365	-0.365	0.000	0.000	0.000
51	A	52	GLY	0	-0.038	-0.011	15.984	0.027	0.027	0.000	0.000	0.000
52	A	53	LYS	1	0.843	0.922	18.666	0.216	0.216	0.000	0.000	0.000
53	A	54	THR	0	0.032	0.011	19.736	-0.011	-0.011	0.000	0.000	0.000
54	A	55	PHE	0	-0.031	-0.012	18.056	-0.001	-0.001	0.000	0.000	0.000
55	A	56	TYR	0	-0.001	-0.021	21.982	0.004	0.004	0.000	0.000	0.000
56	A	57	VAL	0	-0.014	-0.009	20.530	-0.004	-0.004	0.000	0.000	0.000
57	A	58	LEU	0	-0.024	-0.011	23.752	0.002	0.002	0.000	0.000	0.000
58	A	59	PRO	0	0.004	-0.009	24.889	0.001	0.001	0.000	0.000	0.000
59	A	60	ASN	0	-0.064	-0.022	20.723	0.003	0.003	0.000	0.000	0.000
60	A	61	ASP	-1	-0.804	-0.906	23.452	0.005	0.005	0.000	0.000	0.000
61	A	61	ASP	-1	-0.845	-0.939	26.011	0.010	0.010	0.000	0.000	0.000
62	A	63	THR	0	0.006	0.020	26.036	-0.002	-0.002	0.000	0.000	0.000
63	A	64	LEU	0	0.017	0.015	22.932	-0.004	-0.004	0.000	0.000	0.000
64	A	65	ARG	1	0.848	0.915	27.418	-0.016	-0.016	0.000	0.000	0.000
65	A	66	VAL	0	0.040	0.027	30.707	-0.001	-0.001	0.000	0.000	0.000
66	A	67	GLU	-1	-0.774	-0.869	27.675	-0.034	-0.034	0.000	0.000	0.000
67	A	68	ALA	0	-0.003	0.000	30.557	-0.002	-0.002	0.000	0.000	0.000
68	A	69	PHE	0	-0.051	-0.024	32.325	-0.001	-0.001	0.000	0.000	0.000
69	A	70	GLU	-1	-0.861	-0.913	35.051	-0.017	-0.017	0.000	0.000	0.000
70	A	71	TYR	0	0.012	0.006	33.879	-0.002	-0.002	0.000	0.000	0.000
71	A	71	TYR	0	-0.074	-0.063	31.192	-0.001	-0.001	0.000	0.000	0.000
72	A	73	HIS	0	-0.062	-0.010	37.276	0.001	0.001	0.000	0.000	0.000
73	A	74	THR	0	0.030	0.008	36.733	0.002	0.002	0.000	0.000	0.000
74	A	74	THR	0	0.041	0.021	36.042	-0.001	-0.001	0.000	0.000	0.000
75	A	76	ASP	-1	-0.755	-0.799	35.739	-0.008	-0.008	0.000	0.000	0.000
76	A	77	PRO	0	0.059	0.031	31.748	-0.003	-0.003	0.000	0.000	0.000
77	A	78	SER	0	-0.052	-0.049	31.514	-0.003	-0.003	0.000	0.000	0.000
78	A	79	PHE	0	0.009	0.009	33.686	-0.003	-0.003	0.000	0.000	0.000
79	A	80	LEU	0	0.045	0.028	26.946	-0.003	-0.003	0.000	0.000	0.000
80	A	81	GLY	0	0.063	0.029	29.911	-0.004	-0.004	0.000	0.000	0.000
81	A	82	ARG	1	0.784	0.885	30.777	0.012	0.012	0.000	0.000	0.000
82	A	83	TYR	0	0.028	0.007	32.524	-0.002	-0.002	0.000	0.000	0.000
83	A	84	MET	0	-0.019	-0.006	28.262	-0.005	-0.005	0.000	0.000	0.000
84	A	85	SER	0	-0.046	-0.040	31.204	-0.003	-0.003	0.000	0.000	0.000
85	A	86	ALA	0	0.011	0.012	32.891	-0.001	-0.001	0.000	0.000	0.000
86	A	87	LEU	0	0.024	0.019	31.014	-0.001	-0.001	0.000	0.000	0.000
87	A	88	ASN	0	-0.044	-0.022	29.541	-0.007	-0.007	0.000	0.000	0.000
88	A	89	HIS	0	-0.051	-0.026	33.040	-0.002	-0.002	0.000	0.000	0.000
89	A	90	THR	0	0.033	0.018	36.797	-0.001	-0.001	0.000	0.000	0.000
90	A	91	LYS	1	0.888	0.945	29.981	0.070	0.070	0.000	0.000	0.000
91	A	91	LYS	1	0.867	0.939	33.431	0.049	0.049	0.000	0.000	0.000
92	A	93	TRP	0	-0.056	-0.032	38.143	0.001	0.001	0.000	0.000	0.000
93	A	94	LYS	1	0.833	0.913	40.094	0.042	0.042	0.000	0.000	0.000
94	A	95	TYR	0	0.034	-0.010	40.283	0.003	0.003	0.000	0.000	0.000
95	A	96	PRO	0	-0.042	-0.009	45.559	-0.001	-0.001	0.000	0.000	0.000
96	A	97	GLN	0	0.061	0.016	47.565	0.002	0.002	0.000	0.000	0.000
97	A	98	VAL	0	-0.023	-0.018	50.989	0.000	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.007	-0.016	54.457	0.001	0.001	0.000	0.000	0.000
99	A	100	GLY	0	0.027	0.020	53.792	0.001	0.001	0.000	0.000	0.000
100	A	101	LEU	0	-0.010	0.022	52.411	0.000	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.018	-0.024	45.872	0.000	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.006	-0.014	49.345	0.001	0.001	0.000	0.000	0.000
103	A	104	ILE	0	-0.017	-0.020	44.944	-0.002	-0.002	0.000	0.000	0.000
104	A	105	LYS	1	0.924	0.973	46.880	0.033	0.033	0.000	0.000	0.000
105	A	106	TRP	0	0.007	0.015	47.139	-0.001	-0.001	0.000	0.000	0.000
106	A	107	ALA	0	0.006	0.003	43.956	-0.001	-0.001	0.000	0.000	0.000
107	A	108	ASP	-1	-0.810	-0.869	41.732	-0.030	-0.030	0.000	0.000	0.000
108	A	109	ASN	0	-0.023	-0.021	44.817	0.001	0.001	0.000	0.000	0.000
109	A	109	ASN	0	0.065	0.037	45.155	0.002	0.002	0.000	0.000	0.000
110	A	111	SER	0	0.009	-0.012	47.320	0.000	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.043	-0.031	45.458	0.000	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.038	0.017	43.358	0.000	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.022	0.013	48.057	0.000	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.025	-0.015	49.562	0.000	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.036	0.022	49.269	0.000	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.003	0.004	46.129	0.000	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.019	-0.012	49.144	0.000	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.006	-0.011	52.488	0.001	0.001	0.000	0.000	0.000
119	A	120	LEU	0	0.018	0.008	47.854	0.000	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.054	0.002	49.955	-0.001	-0.001	0.000	0.000	0.000
121	A	121	GLN	0	-0.026	-0.018	52.287	0.000	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.004	0.027	53.783	0.001	0.001	0.000	0.000	0.000
123	A	124	GLU	-1	-0.908	-0.929	54.211	-0.016	-0.016	0.000	0.000	0.000
124	A	125	LEU	0	0.008	0.002	49.339	0.001	0.001	0.000	0.000	0.000
125	A	126	LYS	1	0.926	0.984	45.924	0.018	0.018	0.000	0.000	0.000
126	A	127	PHE	0	0.028	-0.007	44.673	0.001	0.001	0.000	0.000	0.000
127	A	128	ASN	0	-0.010	-0.002	45.149	-0.001	-0.001	0.000	0.000	0.000
128	A	129	PRO	0	0.102	0.057	40.210	-0.001	-0.001	0.000	0.000	0.000
129	A	129	PRO	0	-0.010	0.005	37.749	-0.001	-0.001	0.000	0.000	0.000
130	A	131	ALA	0	0.030	0.035	36.611	-0.002	-0.002	0.000	0.000	0.000
131	A	132	LEU	0	-0.024	-0.015	37.981	-0.002	-0.002	0.000	0.000	0.000
132	A	133	GLN	0	-0.048	-0.023	41.475	0.000	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.755	-0.828	37.146	-0.037	-0.037	0.000	0.000	0.000
134	A	135	ALA	0	0.017	0.009	38.454	-0.002	-0.002	0.000	0.000	0.000
135	A	136	TYR	0	0.018	0.018	39.960	-0.001	-0.001	0.000	0.000	0.000
136	A	136	TYR	0	0.030	0.011	42.583	0.000	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.909	0.951	34.544	0.053	0.053	0.000	0.000	0.000
138	A	139	ALA	0	0.010	-0.005	41.582	0.000	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.878	0.963	43.723	0.028	0.028	0.000	0.000	0.000
140	A	141	ALA	0	-0.021	-0.001	43.520	0.001	0.001	0.000	0.000	0.000
141	A	142	GLY	0	0.005	-0.001	44.815	-0.001	-0.001	0.000	0.000	0.000
142	A	143	GLU	-1	-0.916	-0.926	37.859	-0.054	-0.054	0.000	0.000	0.000
143	A	144	ALA	0	0.041	0.022	40.380	0.000	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.010	0.025	37.118	0.002	0.002	0.000	0.000	0.000
145	A	146	ASN	0	0.014	-0.003	34.100	0.001	0.001	0.000	0.000	0.000
146	A	147	PHE	0	0.051	0.036	37.204	0.002	0.002	0.000	0.000	0.000
147	A	148	CYS	0	-0.022	-0.017	40.663	0.003	0.003	0.000	0.000	0.000
148	A	149	ALA	0	-0.024	-0.007	36.169	0.002	0.002	0.000	0.000	0.000
149	A	150	LEU	0	0.036	0.026	35.961	0.002	0.002	0.000	0.000	0.000
150	A	151	ILE	0	-0.014	0.001	38.965	0.003	0.003	0.000	0.000	0.000
151	A	152	LEU	0	-0.023	-0.003	39.874	0.002	0.002	0.000	0.000	0.000
152	A	153	ALA	0	0.024	0.019	37.138	0.002	0.002	0.000	0.000	0.000
153	A	154	TYR	0	-0.003	-0.036	39.040	0.001	0.001	0.000	0.000	0.000
154	A	155	CYS	0	-0.091	-0.041	41.714	0.002	0.002	0.000	0.000	0.000
155	A	156	ASN	0	-0.017	0.013	40.878	0.001	0.001	0.000	0.000	0.000
156	A	157	LYS	1	0.816	0.911	42.188	0.015	0.015	0.000	0.000	0.000
157	A	158	THR	0	-0.001	0.012	38.722	-0.002	-0.002	0.000	0.000	0.000
158	A	159	VAL	0	0.004	-0.004	38.288	0.001	0.001	0.000	0.000	0.000
159	A	160	GLY	0	-0.010	0.006	41.040	0.000	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.840	-0.874	43.994	-0.013	-0.013	0.000	0.000	0.000
161	A	162	LEU	0	-0.019	0.016	45.792	-0.001	-0.001	0.000	0.000	0.000
162	A	163	GLY	0	0.034	0.013	49.163	0.001	0.001	0.000	0.000	0.000
163	A	164	ASP	-1	-0.744	-0.827	50.306	-0.011	-0.011	0.000	0.000	0.000
164	A	165	VAL	0	0.028	0.012	51.859	0.000	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.809	0.894	52.998	0.009	0.009	0.000	0.000	0.000
166	A	167	GLU	-1	-0.821	-0.887	50.323	-0.010	-0.010	0.000	0.000	0.000
167	A	168	THR	0	-0.007	-0.028	47.458	0.000	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.043	-0.015	49.347	-0.001	-0.001	0.000	0.000	0.000
169	A	170	SER	0	0.018	0.016	51.421	0.000	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.015	0.001	45.858	0.000	0.000	0.000	0.000	0.000
171	A	172	LEU	0	0.004	-0.004	44.999	0.000	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.007	-0.016	47.945	0.000	0.000	0.000	0.000	0.000
173	A	174	GLN	0	0.004	0.013	47.948	0.001	0.001	0.000	0.000	0.000
174	A	175	HIS	0	-0.016	0.035	42.699	0.000	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.012	0.007	46.571	-0.001	-0.001	0.000	0.000	0.000
176	A	177	ASN	0	-0.056	-0.028	49.315	0.001	0.001	0.000	0.000	0.000
177	A	178	LEU	0	0.009	-0.005	51.223	0.000	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.812	-0.866	52.397	-0.009	-0.009	0.000	0.000	0.000
179	A	180	SER	0	-0.039	-0.023	55.331	0.001	0.001	0.000	0.000	0.000
180	A	181	CYS	0	-0.068	-0.004	57.570	0.000	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.875	0.931	59.843	0.007	0.007	0.000	0.000	0.000
182	A	183	ARG	1	0.807	0.895	63.065	0.008	0.008	0.000	0.000	0.000
183	A	184	VAL	0	-0.019	0.004	65.603	0.000	0.000	0.000	0.000	0.000
184	A	185	LEU	0	-0.011	-0.008	67.199	0.000	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.048	0.019	71.041	0.001	0.001	0.000	0.000	0.000
186	A	187	VAL	0	-0.007	0.001	73.298	0.000	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.055	0.039	76.080	0.000	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.049	-0.020	79.930	0.000	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.963	0.974	81.971	0.004	0.004	0.000	0.000	0.000
190	A	191	THR	0	-0.003	-0.006	85.051	0.000	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.040	0.002	80.973	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.069	0.068	82.677	0.000	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.004	0.002	78.973	0.000	0.000	0.000	0.000	0.000
194	A	194	GLN	0	0.034	0.025	73.317	0.000	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.022	0.022	71.569	0.000	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.039	-0.034	66.948	0.000	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.032	-0.011	64.825	0.000	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.036	-0.009	62.223	0.000	0.000	0.000	0.000	0.000
199	A	200	LYS	1	1.002	0.983	59.323	0.005	0.005	0.000	0.000	0.000
200	A	201	GLY	0	0.090	0.076	56.224	0.000	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.020	0.005	52.791	0.000	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.804	-0.873	56.109	-0.005	-0.005	0.000	0.000	0.000
203	A	204	ALA	0	0.001	0.017	59.277	0.000	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.023	0.017	56.919	0.000	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.016	0.020	55.726	-0.001	-0.001	0.000	0.000	0.000
206	A	207	TYR	0	-0.021	-0.012	60.310	0.001	0.001	0.000	0.000	0.000
207	A	208	MET	0	-0.001	0.035	61.050	-0.001	-0.001	0.000	0.000	0.000
208	A	209	GLY	0	-0.026	-0.027	63.658	0.001	0.001	0.000	0.000	0.000
209	A	210	THR	0	-0.012	0.008	67.002	0.000	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.035	0.029	64.474	0.000	0.000	0.000	0.000	0.000
211	A	212	SER	0	-0.027	0.009	67.080	0.000	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.020	-0.030	67.575	0.001	0.001	0.000	0.000	0.000
213	A	214	GLU	-1	-0.799	-0.902	69.360	-0.008	-0.008	0.000	0.000	0.000
214	A	215	GLN	0	-0.051	-0.030	72.738	0.000	0.000	0.000	0.000	0.000
215	A	216	PHE	0	0.018	0.003	67.006	0.000	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.803	0.910	70.516	0.009	0.009	0.000	0.000	0.000
217	A	217	LYS	1	0.934	0.985	73.831	0.008	0.008	0.000	0.000	0.000
218	A	219	GLY	0	0.039	0.025	75.627	0.000	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.049	-0.011	72.024	0.000	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.002	0.011	75.431	0.000	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.005	0.003	72.353	0.000	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.013	0.019	74.109	0.000	0.000	0.000	0.000	0.000
223	A	224	CYS	0	0.018	0.011	75.632	0.000	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.045	0.021	74.885	0.000	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.073	-0.022	77.712	0.000	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.051	0.032	80.468	0.000	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.895	0.943	81.814	0.002	0.002	0.000	0.000	0.000
228	A	229	GLN	0	0.018	0.002	78.434	0.000	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.043	-0.018	77.757	0.000	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.037	-0.025	78.089	0.000	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.873	0.943	68.381	0.005	0.005	0.000	0.000	0.000
232	A	233	TYR	0	0.002	-0.014	73.944	0.000	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.015	0.007	68.143	0.000	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.002	-0.002	71.738	0.000	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.057	0.022	68.457	0.000	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.011	0.004	63.112	0.001	0.001	0.000	0.000	0.000
237	A	238	GLU	-1	-0.860	-0.903	63.839	-0.008	-0.008	0.000	0.000	0.000
238	A	239	SER	0	0.008	-0.009	60.128	0.000	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.039	0.031	57.185	0.000	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.004	0.011	55.198	0.000	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.033	0.012	60.661	0.001	0.001	0.000	0.000	0.000
242	A	243	MET	0	-0.010	0.020	56.112	-0.001	-0.001	0.000	0.000	0.000
243	A	243	MET	0	-0.080	0.010	60.681	0.001	0.001	0.000	0.000	0.000
244	A	245	SER	0	0.025	-0.007	59.920	-0.001	-0.001	0.000	0.000	0.000
245	A	246	ALA	0	0.016	0.010	62.704	0.001	0.001	0.000	0.000	0.000
246	A	247	PRO	0	0.044	0.034	63.334	-0.001	-0.001	0.000	0.000	0.000
247	A	247	PRO	0	-0.004	0.021	61.573	0.000	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.013	0.010	64.455	0.000	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.012	0.000	67.779	-0.001	-0.001	0.000	0.000	0.000
250	A	251	TYR	0	-0.013	0.000	68.091	0.001	0.001	0.000	0.000	0.000
251	A	252	GLU	-1	-0.853	-0.908	69.426	-0.010	-0.010	0.000	0.000	0.000
252	A	253	LEU	0	0.008	0.026	64.770	0.000	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.830	0.924	69.152	0.010	0.010	0.000	0.000	0.000
254	A	255	HIS	0	0.007	-0.006	68.117	0.000	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.037	0.024	68.576	0.000	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.088	-0.043	69.540	0.000	0.000	0.000	0.000	0.000
257	A	258	PHE	0	0.011	0.011	63.452	0.000	0.000	0.000	0.000	0.000
258	A	259	THR	0	0.011	0.035	60.058	0.000	0.000	0.000	0.000	0.000
259	A	260	CYS	0	0.021	0.025	58.503	-0.001	-0.001	0.000	0.000	0.000
260	A	261	ALA	0	-0.008	0.004	60.451	0.001	0.001	0.000	0.000	0.000
261	A	262	SER	0	0.010	0.000	57.434	-0.001	-0.001	0.000	0.000	0.000
262	A	263	GLU	-1	-0.731	-0.823	59.230	-0.013	-0.013	0.000	0.000	0.000
263	A	264	TYR	0	-0.018	-0.012	56.050	-0.001	-0.001	0.000	0.000	0.000
264	A	265	THR	0	0.032	0.009	59.806	0.001	0.001	0.000	0.000	0.000
265	A	266	GLY	0	0.044	0.031	59.530	-0.001	-0.001	0.000	0.000	0.000
266	A	267	ASN	0	0.033	0.023	59.877	0.000	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.064	0.032	59.142	-0.001	-0.001	0.000	0.000	0.000
268	A	269	GLN	0	-0.028	0.009	56.740	0.000	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.006	0.023	55.105	-0.001	-0.001	0.000	0.000	0.000
270	A	271	GLY	0	0.071	0.050	55.469	0.001	0.001	0.000	0.000	0.000
271	A	272	HIS	0	-0.033	-0.004	53.928	-0.001	-0.001	0.000	0.000	0.000
272	A	273	TYR	0	-0.018	-0.033	53.835	0.001	0.001	0.000	0.000	0.000
273	A	274	LYS	1	0.833	0.923	55.720	0.016	0.016	0.000	0.000	0.000
274	A	275	HIS	0	0.016	0.004	55.765	0.000	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.039	0.015	57.881	0.000	0.000	0.000	0.000	0.000
276	A	277	THR	0	-0.028	-0.034	58.955	0.000	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.005	-0.002	61.454	0.000	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.884	0.946	58.201	0.018	0.018	0.000	0.000	0.000
279	A	280	GLU	-1	-0.672	-0.789	64.424	-0.017	-0.017	0.000	0.000	0.000
280	A	281	THR	0	-0.015	-0.002	66.318	0.001	0.001	0.000	0.000	0.000
281	A	282	LEU	0	-0.056	0.000	65.668	0.000	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.079	-0.071	59.724	-0.001	-0.001	0.000	0.000	0.000
283	A	284	CYS	0	0.049	0.022	61.081	0.000	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.001	0.012	54.672	0.000	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.715	-0.824	55.609	-0.019	-0.019	0.000	0.000	0.000
286	A	287	GLY	0	0.058	0.036	51.728	0.000	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.031	-0.018	50.997	0.000	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.033	0.005	52.759	0.000	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.008	0.007	56.579	0.000	0.000	0.000	0.000	0.000
290	A	291	THR	0	0.019	0.013	59.142	0.000	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.815	0.904	62.286	0.019	0.019	0.000	0.000	0.000
292	A	293	SER	0	0.019	0.005	65.427	0.000	0.000	0.000	0.000	0.000
293	A	293	SER	0	0.075	0.037	68.692	0.000	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.829	-0.878	71.402	-0.011	-0.011	0.000	0.000	0.000
295	A	296	TYR	0	-0.044	-0.043	63.935	-0.001	-0.001	0.000	0.000	0.000
296	A	297	LYS	1	0.842	0.916	69.176	0.010	0.010	0.000	0.000	0.000
297	A	298	GLY	0	0.064	0.039	66.387	0.000	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.039	-0.001	63.691	0.000	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.012	0.013	63.336	-0.001	-0.001	0.000	0.000	0.000
300	A	301	THR	0	-0.006	-0.005	59.368	0.001	0.001	0.000	0.000	0.000
301	A	302	ASP	-1	-0.673	-0.805	57.813	-0.012	-0.012	0.000	0.000	0.000
302	A	303	VAL	0	-0.003	0.002	61.061	-0.001	-0.001	0.000	0.000	0.000
303	A	304	PHE	0	0.011	0.002	56.279	0.000	0.000	0.000	0.000	0.000
304	A	305	TYR	0	0.027	-0.014	61.371	0.000	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.936	0.972	61.197	0.014	0.014	0.000	0.000	0.000
306	A	307	GLU	-1	-0.744	-0.788	62.865	-0.009	-0.009	0.000	0.000	0.000
307	A	308	ASN	0	-0.010	-0.019	63.224	0.000	0.000	0.000	0.000	0.000
308	A	309	SER	0	0.050	0.001	64.635	0.000	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.052	-0.022	67.458	0.000	0.000	0.000	0.000	0.000
310	A	311	THR	0	-0.002	-0.031	70.337	0.000	0.000	0.000	0.000	0.000
311	A	311	THR	0	-0.045	-0.024	73.234	0.000	0.000	0.000	0.000	0.000
312	A	312	THR	0	0.000	-0.017	75.899	0.000	0.000	0.000	0.000	0.000
313	A	314	ILE	0	-0.108	-0.039	77.713	0.000	0.000	0.000	0.000	0.000
314	A	315	LYS	0	0.108	0.076	79.903	0.000	0.000	0.000	0.000	0.000
315	B	1	MET	1	0.729	0.868	68.434	-0.001	-0.001	0.000	0.000	0.000
316	B	2	GLN	0	0.074	0.033	71.219	0.000	0.000	0.000	0.000	0.000
317	B	3	ILE	0	-0.022	-0.004	66.664	0.000	0.000	0.000	0.000	0.000
318	B	4	PHE	0	-0.001	-0.003	71.319	0.000	0.000	0.000	0.000	0.000
319	B	5	VAL	0	0.024	0.013	66.129	0.000	0.000	0.000	0.000	0.000
320	B	6	LYS	1	0.917	0.967	69.356	0.005	0.005	0.000	0.000	0.000
321	B	7	THR	0	0.035	0.019	67.666	0.000	0.000	0.000	0.000	0.000
322	B	8	LEU	0	0.028	0.004	63.798	0.000	0.000	0.000	0.000	0.000
323	B	9	THR	0	-0.026	-0.012	68.420	0.000	0.000	0.000	0.000	0.000
324	B	10	GLY	0	-0.004	0.007	71.564	0.000	0.000	0.000	0.000	0.000
325	B	11	LYS	1	0.830	0.904	70.566	0.003	0.003	0.000	0.000	0.000
326	B	12	THR	0	-0.020	-0.012	72.084	0.000	0.000	0.000	0.000	0.000
327	B	13	ILE	0	-0.009	0.007	67.999	0.000	0.000	0.000	0.000	0.000
328	B	14	THR	0	0.017	0.007	71.637	0.000	0.000	0.000	0.000	0.000
329	B	15	LEU	0	0.003	0.012	65.877	0.000	0.000	0.000	0.000	0.000
330	B	16	GLU	-1	-0.789	-0.886	69.505	0.001	0.001	0.000	0.000	0.000
331	B	17	VAL	0	-0.062	-0.054	65.958	0.000	0.000	0.000	0.000	0.000
332	B	18	GLU	-1	-0.839	-0.934	65.955	0.002	0.002	0.000	0.000	0.000
333	B	19	PRO	0	0.013	0.002	65.287	0.000	0.000	0.000	0.000	0.000
334	B	20	SER	0	0.027	0.010	61.751	0.000	0.000	0.000	0.000	0.000
335	B	21	ASP	-1	-0.834	-0.894	60.732	0.001	0.001	0.000	0.000	0.000
336	B	22	THR	0	0.003	-0.037	55.772	0.000	0.000	0.000	0.000	0.000
337	B	23	ILE	0	-0.004	-0.010	57.151	0.000	0.000	0.000	0.000	0.000
338	B	24	GLU	-1	-0.753	-0.867	53.115	-0.001	-0.001	0.000	0.000	0.000
339	B	25	ASN	0	-0.034	-0.002	56.641	0.000	0.000	0.000	0.000	0.000
340	B	26	VAL	0	0.017	0.007	59.441	0.000	0.000	0.000	0.000	0.000
341	B	27	LYS	1	0.798	0.881	55.146	0.004	0.004	0.000	0.000	0.000
342	B	28	ALA	0	0.014	0.019	58.314	0.000	0.000	0.000	0.000	0.000
343	B	29	LYS	1	0.846	0.923	59.948	-0.001	-0.001	0.000	0.000	0.000
344	B	30	ILE	0	-0.014	-0.006	62.601	0.000	0.000	0.000	0.000	0.000
345	B	31	GLN	0	-0.033	-0.023	57.329	-0.001	-0.001	0.000	0.000	0.000
346	B	32	ASP	-1	-0.977	-0.977	61.782	0.001	0.001	0.000	0.000	0.000
347	B	33	LYS	1	0.852	0.928	64.185	0.001	0.001	0.000	0.000	0.000
348	B	34	GLU	-1	-0.804	-0.882	65.181	-0.003	-0.003	0.000	0.000	0.000
349	B	35	GLY	0	0.027	0.025	62.554	0.000	0.000	0.000	0.000	0.000
350	B	36	ILE	0	-0.062	-0.031	59.697	0.000	0.000	0.000	0.000	0.000
351	B	37	PRO	0	0.070	0.032	55.443	0.000	0.000	0.000	0.000	0.000
352	B	37	PRO	0	0.034	0.011	54.792	-0.001	-0.001	0.000	0.000	0.000
353	B	39	ASP	-1	-0.778	-0.863	51.190	-0.007	-0.007	0.000	0.000	0.000
354	B	40	GLN	0	0.009	0.008	53.526	-0.001	-0.001	0.000	0.000	0.000
355	B	40	GLN	0	-0.044	-0.023	56.237	-0.001	-0.001	0.000	0.000	0.000
356	B	42	ARG	1	0.726	0.830	52.483	0.007	0.007	0.000	0.000	0.000
357	B	43	LEU	0	0.029	0.022	58.963	0.000	0.000	0.000	0.000	0.000
358	B	44	ILE	0	-0.016	0.002	60.910	0.000	0.000	0.000	0.000	0.000
359	B	45	PHE	0	0.036	0.020	63.568	0.000	0.000	0.000	0.000	0.000
360	B	46	ALA	0	-0.011	0.005	66.050	0.000	0.000	0.000	0.000	0.000
361	B	47	GLY	0	0.056	0.036	65.847	0.000	0.000	0.000	0.000	0.000
362	B	48	LYS	1	0.809	0.898	61.370	0.004	0.004	0.000	0.000	0.000
363	B	49	GLN	0	0.036	0.019	56.773	0.000	0.000	0.000	0.000	0.000
364	B	50	LEU	0	-0.047	-0.019	59.094	0.000	0.000	0.000	0.000	0.000
365	B	51	GLU	-1	-0.878	-0.949	53.794	-0.007	-0.007	0.000	0.000	0.000
366	B	52	ASP	-1	-0.844	-0.916	52.188	-0.003	-0.003	0.000	0.000	0.000
367	B	53	GLY	0	0.011	0.004	52.732	0.000	0.000	0.000	0.000	0.000
368	B	54	ARG	1	0.854	0.947	53.780	0.003	0.003	0.000	0.000	0.000
369	B	55	THR	0	-0.025	-0.038	56.834	0.000	0.000	0.000	0.000	0.000
370	B	56	LEU	0	-0.001	-0.010	60.220	-0.001	-0.001	0.000	0.000	0.000
371	B	57	SER	0	0.044	0.017	63.481	0.000	0.000	0.000	0.000	0.000
372	B	58	ASP	-1	-0.791	-0.843	58.530	0.000	0.000	0.000	0.000	0.000
373	B	59	TYR	0	-0.061	-0.028	58.143	0.000	0.000	0.000	0.000	0.000
374	B	60	ASN	0	-0.086	-0.044	63.707	0.000	0.000	0.000	0.000	0.000
375	B	61	ILE	0	-0.029	-0.005	64.271	0.000	0.000	0.000	0.000	0.000
376	B	62	GLN	0	0.008	0.005	68.027	0.000	0.000	0.000	0.000	0.000
377	B	63	LYS	1	0.979	0.978	71.305	0.000	0.000	0.000	0.000	0.000
378	B	64	GLU	-1	-0.838	-0.910	73.545	-0.001	-0.001	0.000	0.000	0.000
379	B	65	SER	0	-0.029	-0.006	70.536	0.000	0.000	0.000	0.000	0.000
380	B	66	THR	0	-0.047	-0.034	71.303	0.000	0.000	0.000	0.000	0.000
381	B	67	LEU	0	-0.011	0.011	64.520	0.000	0.000	0.000	0.000	0.000
382	B	68	HIS	0	-0.048	-0.025	66.429	0.000	0.000	0.000	0.000	0.000
383	B	69	LEU	0	0.018	0.020	61.716	0.000	0.000	0.000	0.000	0.000
384	B	70	VAL	0	-0.005	0.002	60.635	0.000	0.000	0.000	0.000	0.000
385	B	71	LEU	0	0.005	-0.001	59.423	0.000	0.000	0.000	0.000	0.000
386	B	72	ARG	1	0.806	0.902	51.010	0.008	0.008	0.000	0.000	0.000
387	B	73	LEU	0	-0.033	-0.010	56.079	0.000	0.000	0.000	0.000	0.000
388	B	74	ARG	1	0.805	0.883	49.324	0.011	0.011	0.000	0.000	0.000
389	B	75	GLY	0	0.013	0.006	53.268	0.000	0.000	0.000	0.000	0.000
390	B	75	GLY	0	0.062	0.008	50.524	0.000	0.000	0.000	0.000	0.000
391	B	77	NME	0	0.023	0.057	51.420	0.000	0.000	0.000	0.000	0.000
392	A	601	HOH	0	-0.015	-0.019	59.823	0.000	0.000	0.000	0.000	0.000
393	A	602	HOH	0	-0.040	-0.035	39.689	0.000	0.000	0.000	0.000	0.000
394	A	603	HOH	0	-0.037	-0.030	38.778	0.001	0.001	0.000	0.000	0.000
395	A	604	HOH	0	-0.056	-0.053	68.917	0.000	0.000	0.000	0.000	0.000
396	A	605	HOH	0	-0.038	-0.037	57.547	0.000	0.000	0.000	0.000	0.000
397	A	606	HOH	0	-0.037	-0.037	39.484	-0.001	-0.001	0.000	0.000	0.000
398	A	607	HOH	0	0.029	-0.007	71.404	0.000	0.000	0.000	0.000	0.000
399	A	608	HOH	0	-0.008	-0.011	62.080	0.000	0.000	0.000	0.000	0.000
400	A	609	HOH	0	-0.015	-0.008	74.570	0.000	0.000	0.000	0.000	0.000
401	A	610	HOH	0	-0.007	-0.010	45.297	0.001	0.001	0.000	0.000	0.000
402	A	611	HOH	0	0.038	0.029	66.066	0.000	0.000	0.000	0.000	0.000
403	A	612	HOH	0	-0.039	-0.040	69.154	0.000	0.000	0.000	0.000	0.000
404	A	613	HOH	0	0.016	0.005	48.634	0.000	0.000	0.000	0.000	0.000
405	A	614	HOH	0	0.009	0.002	52.654	0.000	0.000	0.000	0.000	0.000
406	A	615	HOH	0	-0.024	-0.029	59.739	0.000	0.000	0.000	0.000	0.000
407	A	616	HOH	0	-0.044	-0.034	64.872	0.000	0.000	0.000	0.000	0.000
408	A	617	HOH	0	-0.001	0.004	69.923	0.000	0.000	0.000	0.000	0.000
409	A	618	HOH	0	-0.052	-0.038	36.105	-0.001	-0.001	0.000	0.000	0.000
410	A	619	HOH	0	0.016	0.021	66.503	0.000	0.000	0.000	0.000	0.000
411	A	620	HOH	0	-0.015	-0.017	70.957	0.000	0.000	0.000	0.000	0.000
412	A	621	HOH	0	-0.028	-0.031	32.193	0.001	0.001	0.000	0.000	0.000
413	A	622	HOH	0	-0.020	-0.034	61.832	0.000	0.000	0.000	0.000	0.000
414	A	623	HOH	0	-0.004	-0.010	40.048	-0.001	-0.001	0.000	0.000	0.000
415	A	624	HOH	0	-0.021	-0.017	56.850	0.000	0.000	0.000	0.000	0.000
416	A	625	HOH	0	0.010	0.002	52.867	0.000	0.000	0.000	0.000	0.000
417	A	626	HOH	0	-0.008	-0.006	69.442	0.000	0.000	0.000	0.000	0.000
418	A	627	HOH	0	-0.005	-0.002	68.667	0.000	0.000	0.000	0.000	0.000
419	A	628	HOH	0	-0.029	-0.033	55.924	0.000	0.000	0.000	0.000	0.000
420	A	629	HOH	0	-0.020	-0.025	77.148	0.000	0.000	0.000	0.000	0.000
421	A	630	HOH	0	0.006	-0.006	53.674	-0.001	-0.001	0.000	0.000	0.000
422	A	631	HOH	0	0.027	0.005	71.005	0.000	0.000	0.000	0.000	0.000
423	A	632	HOH	0	-0.001	-0.011	53.115	0.000	0.000	0.000	0.000	0.000
424	A	633	HOH	0	-0.013	-0.035	53.523	0.000	0.000	0.000	0.000	0.000
425	A	634	HOH	0	-0.001	0.004	78.537	0.000	0.000	0.000	0.000	0.000
426	A	635	HOH	0	0.013	0.012	76.988	0.000	0.000	0.000	0.000	0.000
427	A	636	HOH	0	-0.031	-0.022	63.495	0.000	0.000	0.000	0.000	0.000
428	A	637	HOH	0	-0.017	-0.024	43.837	0.000	0.000	0.000	0.000	0.000
429	A	638	HOH	0	-0.008	-0.021	56.602	0.000	0.000	0.000	0.000	0.000
430	A	639	HOH	0	-0.001	-0.006	65.867	0.000	0.000	0.000	0.000	0.000
431	A	640	HOH	0	0.023	0.002	38.913	0.000	0.000	0.000	0.000	0.000
432	A	641	HOH	0	-0.042	-0.040	57.022	0.000	0.000	0.000	0.000	0.000
433	A	642	HOH	0	-0.033	-0.030	39.616	0.000	0.000	0.000	0.000	0.000
434	A	643	HOH	0	0.000	-0.006	44.038	-0.001	-0.001	0.000	0.000	0.000
435	A	644	HOH	0	-0.026	-0.023	39.477	0.000	0.000	0.000	0.000	0.000
436	A	645	HOH	0	0.004	0.002	79.389	0.000	0.000	0.000	0.000	0.000
437	A	646	HOH	0	-0.007	-0.021	59.144	0.000	0.000	0.000	0.000	0.000
438	A	647	HOH	0	-0.004	0.002	32.412	-0.001	-0.001	0.000	0.000	0.000
439	A	648	HOH	0	-0.020	-0.025	59.582	0.000	0.000	0.000	0.000	0.000
440	A	649	HOH	0	0.002	-0.005	56.344	0.000	0.000	0.000	0.000	0.000
441	A	650	HOH	0	-0.029	-0.035	64.999	0.000	0.000	0.000	0.000	0.000
442	A	651	HOH	0	0.027	0.016	42.821	0.000	0.000	0.000	0.000	0.000
443	A	652	HOH	0	-0.003	-0.009	77.391	0.000	0.000	0.000	0.000	0.000
444	A	653	HOH	0	-0.045	-0.035	61.292	0.000	0.000	0.000	0.000	0.000
445	A	654	HOH	0	-0.017	-0.011	72.169	0.000	0.000	0.000	0.000	0.000
446	A	655	HOH	0	-0.028	-0.019	61.819	0.000	0.000	0.000	0.000	0.000
447	A	656	HOH	0	-0.033	-0.035	74.284	0.000	0.000	0.000	0.000	0.000
448	A	657	HOH	0	-0.007	-0.023	58.793	0.000	0.000	0.000	0.000	0.000
449	A	658	HOH	0	-0.007	-0.024	43.928	-0.001	-0.001	0.000	0.000	0.000
450	A	659	HOH	0	-0.015	-0.018	29.047	0.001	0.001	0.000	0.000	0.000
451	A	660	HOH	0	-0.012	-0.004	81.866	0.000	0.000	0.000	0.000	0.000
452	A	661	HOH	0	-0.006	-0.011	66.162	0.000	0.000	0.000	0.000	0.000
453	A	662	HOH	0	-0.042	-0.027	52.196	0.000	0.000	0.000	0.000	0.000
454	A	663	HOH	0	-0.026	-0.029	49.546	0.000	0.000	0.000	0.000	0.000
455	A	664	HOH	0	-0.012	-0.021	24.604	0.004	0.004	0.000	0.000	0.000
456	A	665	HOH	0	-0.024	-0.023	73.125	0.000	0.000	0.000	0.000	0.000
457	A	666	HOH	0	0.015	0.010	68.902	0.000	0.000	0.000	0.000	0.000
458	A	667	HOH	0	0.027	0.010	69.791	0.000	0.000	0.000	0.000	0.000
459	A	668	HOH	0	0.003	-0.003	67.397	0.000	0.000	0.000	0.000	0.000
460	A	669	HOH	0	0.011	0.008	71.979	0.000	0.000	0.000	0.000	0.000
461	A	670	HOH	0	-0.001	0.000	71.885	0.000	0.000	0.000	0.000	0.000
462	A	671	HOH	0	-0.010	-0.018	29.635	-0.002	-0.002	0.000	0.000	0.000
463	A	672	HOH	0	-0.060	-0.048	49.917	-0.001	-0.001	0.000	0.000	0.000
464	A	673	HOH	0	-0.005	0.004	70.229	0.000	0.000	0.000	0.000	0.000
465	A	674	HOH	0	-0.049	-0.047	39.931	0.000	0.000	0.000	0.000	0.000
466	A	675	HOH	0	0.003	-0.026	62.609	0.000	0.000	0.000	0.000	0.000
467	A	676	HOH	0	0.014	0.001	66.587	0.000	0.000	0.000	0.000	0.000
468	A	677	HOH	0	-0.009	-0.016	57.228	0.000	0.000	0.000	0.000	0.000
469	A	678	HOH	0	0.022	0.010	72.825	0.000	0.000	0.000	0.000	0.000
470	A	679	HOH	0	-0.039	-0.029	82.471	0.000	0.000	0.000	0.000	0.000
471	A	680	HOH	0	0.046	0.016	59.069	0.000	0.000	0.000	0.000	0.000
472	A	681	HOH	0	0.038	0.025	36.655	0.000	0.000	0.000	0.000	0.000
473	A	682	HOH	0	0.014	-0.007	48.056	0.000	0.000	0.000	0.000	0.000
474	A	683	HOH	0	-0.019	-0.025	44.883	-0.001	-0.001	0.000	0.000	0.000
475	A	684	HOH	0	-0.022	-0.033	49.389	0.000	0.000	0.000	0.000	0.000
476	A	685	HOH	0	-0.020	-0.035	71.825	0.000	0.000	0.000	0.000	0.000
477	A	686	HOH	0	-0.016	-0.033	44.344	0.000	0.000	0.000	0.000	0.000
478	A	687	HOH	0	0.007	-0.002	52.124	0.000	0.000	0.000	0.000	0.000
479	A	688	HOH	0	-0.016	-0.007	31.573	-0.002	-0.002	0.000	0.000	0.000
480	A	689	HOH	0	-0.049	-0.037	22.422	0.001	0.001	0.000	0.000	0.000
481	A	690	HOH	0	-0.021	-0.012	58.765	0.000	0.000	0.000	0.000	0.000
482	A	691	HOH	0	-0.007	-0.024	37.236	0.000	0.000	0.000	0.000	0.000
483	A	692	HOH	0	-0.035	-0.035	84.290	0.000	0.000	0.000	0.000	0.000
484	A	693	HOH	0	0.021	0.003	51.962	-0.001	-0.001	0.000	0.000	0.000
485	A	694	HOH	0	-0.028	-0.019	51.453	0.000	0.000	0.000	0.000	0.000
486	A	695	HOH	0	0.001	-0.008	72.882	0.000	0.000	0.000	0.000	0.000
487	A	696	HOH	0	0.011	-0.004	47.392	0.000	0.000	0.000	0.000	0.000
488	A	697	HOH	0	-0.016	-0.034	59.742	0.000	0.000	0.000	0.000	0.000
489	A	698	HOH	0	0.006	-0.009	51.300	0.000	0.000	0.000	0.000	0.000
490	A	699	HOH	0	0.000	-0.001	47.087	0.001	0.001	0.000	0.000	0.000
491	A	700	HOH	0	0.024	0.011	70.199	0.000	0.000	0.000	0.000	0.000
492	A	701	HOH	0	-0.043	-0.030	33.188	0.001	0.001	0.000	0.000	0.000
493	A	702	HOH	0	0.011	0.007	59.039	0.000	0.000	0.000	0.000	0.000
494	A	703	HOH	0	-0.039	-0.026	59.002	0.000	0.000	0.000	0.000	0.000
495	A	704	HOH	0	-0.001	-0.016	59.314	0.000	0.000	0.000	0.000	0.000
496	A	705	HOH	0	-0.013	-0.015	40.383	-0.001	-0.001	0.000	0.000	0.000
497	A	706	HOH	0	-0.012	-0.019	32.509	-0.001	-0.001	0.000	0.000	0.000
498	A	707	HOH	0	0.016	-0.005	64.266	0.000	0.000	0.000	0.000	0.000
499	A	708	HOH	0	-0.010	-0.021	70.497	0.000	0.000	0.000	0.000	0.000
500	A	709	HOH	0	0.001	-0.010	68.402	0.000	0.000	0.000	0.000	0.000
501	A	710	HOH	0	-0.021	-0.027	37.186	0.000	0.000	0.000	0.000	0.000
502	A	711	HOH	0	-0.042	-0.033	60.388	0.000	0.000	0.000	0.000	0.000
503	A	712	HOH	0	-0.005	-0.016	68.424	0.000	0.000	0.000	0.000	0.000
504	A	713	HOH	0	0.015	-0.006	61.656	0.000	0.000	0.000	0.000	0.000
505	A	714	HOH	0	-0.023	-0.020	69.781	0.000	0.000	0.000	0.000	0.000
506	A	715	HOH	0	0.016	0.005	67.581	0.000	0.000	0.000	0.000	0.000
507	A	716	HOH	0	-0.042	-0.039	33.874	-0.001	-0.001	0.000	0.000	0.000
508	A	717	HOH	0	-0.013	-0.024	70.164	0.000	0.000	0.000	0.000	0.000
509	A	718	HOH	0	0.022	0.015	67.542	0.000	0.000	0.000	0.000	0.000
510	A	719	HOH	0	-0.041	-0.021	36.293	0.000	0.000	0.000	0.000	0.000
511	A	720	HOH	0	0.002	0.001	37.585	-0.001	-0.001	0.000	0.000	0.000
512	A	721	HOH	0	0.016	0.001	72.248	0.000	0.000	0.000	0.000	0.000
513	A	722	HOH	0	-0.021	-0.022	69.680	0.000	0.000	0.000	0.000	0.000
514	A	723	HOH	0	0.030	0.015	53.749	0.000	0.000	0.000	0.000	0.000
515	A	724	HOH	0	0.029	0.015	73.022	0.000	0.000	0.000	0.000	0.000
516	A	725	HOH	0	0.045	0.028	38.267	0.001	0.001	0.000	0.000	0.000
517	A	726	HOH	0	-0.001	0.000	63.897	0.000	0.000	0.000	0.000	0.000
518	A	727	HOH	0	0.009	-0.008	62.797	0.000	0.000	0.000	0.000	0.000
519	A	728	HOH	0	0.034	0.019	26.238	-0.002	-0.002	0.000	0.000	0.000
520	A	729	HOH	0	0.002	-0.003	51.274	0.000	0.000	0.000	0.000	0.000
521	A	730	HOH	0	-0.011	-0.003	57.350	0.000	0.000	0.000	0.000	0.000
522	A	731	HOH	0	-0.019	-0.013	65.837	0.000	0.000	0.000	0.000	0.000
523	A	732	HOH	0	0.025	0.013	72.183	0.000	0.000	0.000	0.000	0.000
524	A	733	HOH	0	-0.007	-0.006	86.258	0.000	0.000	0.000	0.000	0.000
525	A	734	HOH	0	-0.041	-0.031	68.944	0.000	0.000	0.000	0.000	0.000
526	A	735	HOH	0	0.008	-0.001	60.487	0.000	0.000	0.000	0.000	0.000
527	A	736	HOH	0	-0.025	-0.021	34.371	0.000	0.000	0.000	0.000	0.000
528	A	737	HOH	0	-0.061	-0.034	72.528	0.000	0.000	0.000	0.000	0.000
529	A	738	HOH	0	0.023	0.020	54.313	0.000	0.000	0.000	0.000	0.000
530	A	739	HOH	0	0.031	0.023	72.488	0.000	0.000	0.000	0.000	0.000
531	A	740	HOH	0	-0.020	-0.018	64.225	0.000	0.000	0.000	0.000	0.000
532	A	741	HOH	0	-0.055	-0.043	63.188	0.000	0.000	0.000	0.000	0.000
533	A	742	HOH	0	0.002	0.000	45.454	0.000	0.000	0.000	0.000	0.000
534	A	743	HOH	0	-0.023	-0.021	57.493	0.000	0.000	0.000	0.000	0.000
535	A	744	HOH	0	-0.022	-0.022	67.154	0.000	0.000	0.000	0.000	0.000
536	A	745	HOH	0	0.003	0.002	60.536	0.000	0.000	0.000	0.000	0.000
537	A	746	HOH	0	-0.032	-0.026	69.243	0.000	0.000	0.000	0.000	0.000
538	A	747	HOH	0	0.014	0.007	68.413	0.000	0.000	0.000	0.000	0.000
539	A	748	HOH	0	-0.045	-0.030	36.344	0.001	0.001	0.000	0.000	0.000
540	B	301	HOH	0	-0.001	-0.004	75.147	0.000	0.000	0.000	0.000	0.000
541	B	302	HOH	0	-0.020	-0.020	58.118	0.000	0.000	0.000	0.000	0.000
542	B	303	HOH	0	-0.034	-0.033	66.653	0.000	0.000	0.000	0.000	0.000
543	B	304	HOH	0	-0.047	-0.043	67.040	0.000	0.000	0.000	0.000	0.000
544	B	305	HOH	0	-0.018	-0.022	66.628	0.000	0.000	0.000	0.000	0.000
545	B	306	HOH	0	-0.001	0.002	50.803	0.000	0.000	0.000	0.000	0.000
546	B	307	HOH	0	-0.020	-0.014	59.693	0.000	0.000	0.000	0.000	0.000
547	B	308	HOH	0	-0.022	-0.023	60.676	0.000	0.000	0.000	0.000	0.000
548	B	309	HOH	0	0.023	0.003	56.377	0.000	0.000	0.000	0.000	0.000
549	B	310	HOH	0	-0.004	-0.022	69.220	0.000	0.000	0.000	0.000	0.000
550	B	311	HOH	0	-0.047	-0.039	57.438	0.000	0.000	0.000	0.000	0.000
551	B	312	HOH	0	-0.046	-0.036	59.488	0.000	0.000	0.000	0.000	0.000
552	B	313	HOH	0	-0.011	-0.021	54.747	0.000	0.000	0.000	0.000	0.000
553	B	314	HOH	0	-0.014	-0.014	48.267	0.000	0.000	0.000	0.000	0.000
554	B	315	HOH	0	0.018	0.016	59.402	0.000	0.000	0.000	0.000	0.000
555	B	316	HOH	0	0.020	0.004	73.473	0.000	0.000	0.000	0.000	0.000
556	B	317	HOH	0	-0.003	-0.004	67.423	0.000	0.000	0.000	0.000	0.000
557	B	318	HOH	0	0.028	0.020	71.041	0.000	0.000	0.000	0.000	0.000
558	B	319	HOH	0	-0.013	-0.014	47.513	0.000	0.000	0.000	0.000	0.000
559	B	320	HOH	0	0.012	-0.001	71.419	0.000	0.000	0.000	0.000	0.000
560	B	321	HOH	0	-0.038	-0.035	67.957	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE)