FMO DATABASE

FMODB ID: 2KVKR

Calculation Name: 7KOJ-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 2-methyl-n-[(1r)-1-(naphthalen-1-yl)ethyl]-5-{[(prop-2-en-1-yl)carbamoyl]amino}benzamide

ligand 3-letter code: Y94

PDB ID: 7KOJ

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-01-18

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	438
LigandCharge	MES=-1
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5152581.505794
FMO2-HF: Nuclear repulsion	5015838.663823
FMO2-HF: Total energy	-136742.841971
FMO2-MP2: Total energy	-137130.235533

3D Structure

Snapshot

Ligand structure

MES

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.
-122.507	-132.208	39.762	-15.682	-14.384	-0.101

Interactive mode: IFIE and PIEDA for fragment #438(A:509:MES )

Summations of interaction energy for fragment #438(A:509:MES )

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.
-122.507	-132.208	39.762	-15.682	-14.384	0.101

Interaction energy analysis for fragmet #438(A:509:MES )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.900 / q_NPA : -0.919

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].
1	A	2	VAL	0	0.016	0.002	24.349	-0.034	-0.034	0.000	0.000	0.000	0.000
2	A	3	ARG	1	0.950	0.975	19.863	-13.447	-13.447	0.000	0.000	0.000	0.000
3	A	4	THR	0	-0.015	-0.023	20.681	0.373	0.373	0.000	0.000	0.000	0.000
4	A	5	ILE	0	-0.032	0.011	15.849	-0.475	-0.475	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.876	0.907	20.089	-12.544	-12.544	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.036	-0.006	15.361	0.542	0.542	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.042	0.032	17.722	-0.980	-0.980	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.016	0.006	15.119	1.138	1.138	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.033	0.016	16.321	-0.907	-0.907	0.000	0.000	0.000	0.000
10	A	11	VAL	0	0.013	0.001	16.214	1.442	1.442	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.737	-0.823	16.929	15.380	15.380	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.078	-0.041	16.542	-0.339	-0.339	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.043	-0.011	18.878	-0.350	-0.350	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.036	-0.021	22.722	-0.920	-0.920	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.042	-0.005	19.577	0.902	0.902	0.000	0.000	0.000	0.000
16	A	17	HIS	0	-0.023	-0.011	20.878	-0.952	-0.952	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.004	-0.023	20.715	0.818	0.818	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.005	0.022	18.243	-0.586	-0.586	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.047	-0.030	20.732	0.159	0.159	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.005	0.019	15.645	-0.088	-0.088	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.798	-0.891	18.529	13.131	13.131	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.083	-0.043	16.614	0.469	0.469	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.121	-0.080	15.961	0.643	0.643	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.004	0.007	15.170	0.225	0.225	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.045	-0.043	9.303	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	27	TYR	0	0.059	0.009	9.183	-1.501	-1.501	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.011	-0.014	9.180	-0.900	-0.900	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.069	-0.034	9.957	-1.003	-1.003	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.013	-0.001	13.327	-1.629	-1.629	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.012	-0.002	12.659	-0.758	-0.758	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.054	0.057	11.809	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	33	PRO	0	-0.035	-0.039	7.918	0.666	0.666	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.019	0.019	7.731	-1.908	-1.908	0.000	0.000	0.000	0.000
34	A	35	TYR	0	-0.058	-0.032	5.514	1.788	1.788	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.005	0.000	7.028	-4.285	-4.285	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.857	-0.906	6.602	34.534	34.534	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.031	0.003	6.799	2.024	2.024	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.039	-0.018	2.796	5.765	7.830	0.809	-1.053	-1.821	0.012
39	A	40	ASP	-1	-0.828	-0.899	2.375	20.075	22.632	1.555	-1.235	-2.878	0.005
40	A	41	VAL	0	-0.004	-0.006	2.420	-5.295	-2.924	1.680	-1.721	-2.330	-0.024
41	A	42	THR	0	0.011	-0.009	4.710	-4.688	-4.564	-0.001	-0.003	-0.120	0.000
42	A	43	LYS	1	0.958	0.966	3.995	-35.936	-35.531	0.000	-0.065	-0.341	0.000
43	A	44	ILE	0	-0.020	0.007	4.500	-1.939	-1.772	0.000	-0.013	-0.153	0.000
44	A	45	LYS	1	0.922	0.978	7.434	-22.026	-22.026	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.042	0.018	10.944	1.333	1.333	0.000	0.000	0.000	0.000
46	A	47	HIS	0	-0.016	-0.005	9.371	-0.836	-0.836	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.085	0.021	14.059	-0.410	-0.410	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.030	-0.009	13.523	-0.288	-0.288	0.000	0.000	0.000	0.000
49	A	50	HIS	0	0.031	0.028	9.607	-0.545	-0.545	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.732	-0.862	14.587	13.817	13.817	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.023	-0.010	18.299	0.157	0.157	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.857	0.934	13.556	-20.468	-20.468	0.000	0.000	0.000	0.000
53	A	54	THR	0	0.064	0.028	15.302	-0.853	-0.853	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.062	-0.046	9.982	1.862	1.862	0.000	0.000	0.000	0.000
55	A	56	TYR	0	0.044	0.024	11.497	-1.253	-1.253	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.010	-0.009	11.670	1.737	1.737	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.020	0.004	11.855	-0.268	-0.268	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.019	0.016	13.804	-0.574	-0.574	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.031	0.007	16.398	-0.262	-0.262	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.764	-0.881	18.576	12.084	12.084	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.823	-0.882	22.272	11.445	11.445	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.003	0.000	24.296	-0.120	-0.120	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.027	0.021	18.305	0.237	0.237	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.815	0.894	21.091	-11.965	-11.965	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.030	0.031	22.337	0.237	0.237	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.764	-0.861	22.827	13.455	13.455	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.002	-0.001	19.616	0.285	0.285	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.030	-0.008	21.282	0.201	0.201	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.869	-0.909	24.060	11.073	11.073	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.029	0.012	19.236	0.173	0.173	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.069	-0.070	16.409	0.370	0.370	0.000	0.000	0.000	0.000
72	A	73	HIS	0	-0.060	-0.016	21.378	-0.316	-0.316	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.038	0.014	19.617	-0.313	-0.313	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.020	0.012	21.391	0.231	0.231	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.780	-0.826	17.306	17.630	17.630	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.061	0.019	16.082	0.904	0.904	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.038	-0.016	12.930	1.425	1.425	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.004	0.006	12.737	1.950	1.950	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.024	0.015	11.461	1.499	1.499	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.052	0.024	8.951	2.014	2.014	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.754	0.871	8.560	-15.671	-15.671	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.001	-0.009	10.271	1.835	1.835	0.000	0.000	0.000	0.000
83	A	84	MET	0	-0.036	0.002	6.930	2.486	2.486	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.005	-0.010	5.358	6.884	6.884	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.058	0.042	6.446	2.992	2.992	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.001	0.006	8.759	0.758	0.758	0.000	0.000	0.000	0.000
87	A	88	ASN	0	-0.053	-0.033	1.804	-22.508	-30.007	16.939	-5.641	-3.800	0.060
88	A	89	HIS	0	-0.006	0.008	6.178	4.106	4.106	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.003	-0.010	8.830	-1.833	-1.833	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.877	0.933	5.069	-53.571	-53.535	-0.001	-0.001	-0.035	0.000
91	A	92	LYS	1	0.802	0.886	4.940	-53.743	-53.695	-0.001	-0.002	-0.045	0.000
92	A	93	TRP	0	-0.065	-0.031	11.328	-2.310	-2.310	0.000	0.000	0.000	0.000
93	A	94	LYS	1	0.898	0.963	14.556	-20.810	-20.810	0.000	0.000	0.000	0.000
94	A	95	TYR	0	0.036	-0.007	14.511	-0.402	-0.402	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.018	0.017	20.402	-0.426	-0.426	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.033	0.000	23.812	-0.394	-0.394	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.024	-0.009	26.647	-0.241	-0.241	0.000	0.000	0.000	0.000
98	A	99	ASN	0	-0.003	-0.001	29.331	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.039	0.014	31.661	-0.191	-0.191	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.039	0.003	28.708	-0.054	-0.054	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.026	0.018	22.423	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	103	SER	0	0.016	-0.004	24.173	0.089	0.089	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.020	-0.015	17.968	0.627	0.627	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.863	0.947	19.293	-16.846	-16.846	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.009	0.030	18.360	1.392	1.392	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.034	0.016	14.907	0.173	0.173	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.744	-0.789	12.053	26.947	26.947	0.000	0.000	0.000	0.000
108	A	109	ASN	0	0.037	0.019	15.111	-0.338	-0.338	0.000	0.000	0.000	0.000
109	A	110	ASN	0	0.049	0.040	16.886	-1.617	-1.617	0.000	0.000	0.000	0.000
110	A	111	SER	0	0.041	0.021	19.007	-0.592	-0.592	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.013	-0.019	17.761	-0.786	-0.786	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.001	0.006	16.935	-0.430	-0.430	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.013	0.008	21.156	-0.247	-0.247	0.000	0.000	0.000	0.000
114	A	115	THR	0	0.018	0.006	23.025	-0.636	-0.636	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.014	0.017	23.440	-0.562	-0.562	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.019	0.007	21.047	-0.379	-0.379	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.010	-0.002	24.392	-0.445	-0.445	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.002	-0.007	27.585	-0.613	-0.613	0.000	0.000	0.000	0.000
119	A	120	LEU	0	0.019	0.009	24.761	-0.441	-0.441	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.093	-0.035	25.906	-0.340	-0.340	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.052	-0.010	29.701	-0.721	-0.721	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.010	-0.002	30.880	-0.420	-0.420	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.894	-0.931	32.679	9.719	9.719	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.037	-0.020	28.521	-0.133	-0.133	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.951	0.979	29.993	-10.446	-10.446	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.021	0.000	25.675	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.028	-0.021	28.075	-0.285	-0.285	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.055	0.029	23.295	-0.098	-0.098	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.028	0.016	24.596	0.198	0.198	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.009	0.032	19.388	0.216	0.216	0.000	0.000	0.000	0.000
131	A	132	LEU	0	0.005	-0.002	20.448	0.502	0.502	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.002	0.013	22.350	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.774	-0.850	22.490	13.057	13.057	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.070	-0.030	19.383	0.070	0.070	0.000	0.000	0.000	0.000
135	A	136	TYR	0	-0.028	-0.015	21.206	0.156	0.156	0.000	0.000	0.000	0.000
136	A	137	TYR	0	-0.021	-0.023	24.063	-0.127	-0.127	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.980	0.988	20.312	-15.204	-15.204	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.003	-0.002	21.283	0.121	0.121	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.847	0.944	22.453	-11.130	-11.130	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.030	0.004	25.054	-0.342	-0.342	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.014	0.008	23.391	-0.058	-0.058	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.966	-0.981	18.817	16.739	16.739	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.047	0.021	18.948	0.071	0.071	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.005	0.021	13.086	0.239	0.239	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.019	0.015	14.174	1.874	1.874	0.000	0.000	0.000	0.000
146	A	147	PHE	0	0.048	0.036	15.447	0.205	0.205	0.000	0.000	0.000	0.000
147	A	148	CYS	0	-0.032	-0.017	15.821	-0.527	-0.527	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.033	-0.008	11.902	0.061	0.061	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.025	0.012	13.662	0.003	0.003	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.003	0.009	16.343	-0.642	-0.642	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.026	-0.005	13.032	-0.488	-0.488	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.020	0.021	13.865	-0.439	-0.439	0.000	0.000	0.000	0.000
153	A	154	TYR	0	0.001	-0.036	15.440	-0.347	-0.347	0.000	0.000	0.000	0.000
154	A	155	CYS	0	-0.091	-0.031	18.769	-1.114	-1.114	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.036	-0.004	17.145	0.059	0.059	0.000	0.000	0.000	0.000
156	A	157	LYS	1	0.860	0.958	16.636	-15.632	-15.632	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.012	0.025	11.888	1.230	1.230	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.032	0.016	10.197	-2.177	-2.177	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.022	0.009	12.651	1.021	1.021	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.814	-0.879	14.986	16.084	16.084	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.010	0.024	17.439	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.048	0.025	21.068	-0.058	-0.058	0.000	0.000	0.000	0.000
163	A	164	ASP	-1	-0.752	-0.832	22.333	11.041	11.041	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.004	-0.003	25.362	0.328	0.328	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.849	0.918	26.768	-10.240	-10.240	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.894	-0.934	25.922	12.192	12.192	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.008	-0.029	22.095	0.391	0.391	0.000	0.000	0.000	0.000
168	A	169	MET	0	-0.044	-0.017	24.603	0.230	0.230	0.000	0.000	0.000	0.000
169	A	170	SER	0	0.016	0.009	27.520	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.041	0.019	23.192	-0.182	-0.182	0.000	0.000	0.000	0.000
171	A	172	LEU	0	-0.011	-0.002	21.960	0.013	0.013	0.000	0.000	0.000	0.000
172	A	173	PHE	0	0.002	-0.019	25.756	-0.199	-0.199	0.000	0.000	0.000	0.000
173	A	174	GLN	0	-0.012	0.001	27.755	-0.278	-0.278	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.047	-0.013	23.949	0.108	0.108	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.003	0.004	27.284	0.169	0.169	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.013	0.004	29.995	-0.373	-0.373	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.022	0.001	32.822	-0.201	-0.201	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.745	-0.827	35.788	8.783	8.783	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.042	-0.032	38.464	-0.215	-0.215	0.000	0.000	0.000	0.000
180	A	181	CYS	0	-0.037	0.010	37.325	-0.186	-0.186	0.000	0.000	0.000	0.000
181	A	182	LYS	1	0.832	0.920	40.586	-6.732	-6.732	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.833	0.930	40.165	-7.965	-7.965	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.009	0.007	44.673	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.005	-0.003	44.463	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	ASN	0	0.019	-0.004	48.964	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	187	VAL	0	0.004	-0.005	49.778	0.089	0.089	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.026	0.015	52.645	-0.115	-0.115	0.000	0.000	0.000	0.000
188	A	189	CYS	0	-0.081	-0.051	55.743	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.953	0.964	57.413	-5.510	-5.510	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.026	0.009	60.063	-0.067	-0.067	0.000	0.000	0.000	0.000
191	A	192	CYS	0	0.022	0.002	57.137	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.049	0.042	59.218	-0.030	-0.030	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.003	0.007	56.819	0.135	0.135	0.000	0.000	0.000	0.000
194	A	195	GLN	0	-0.015	-0.001	51.579	0.049	0.049	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.030	0.015	51.678	0.052	0.052	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.016	-0.007	47.076	0.037	0.037	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.011	-0.016	45.467	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.006	0.010	41.222	0.018	0.018	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.841	0.888	40.574	-7.852	-7.852	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.083	0.056	36.718	0.113	0.113	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.047	0.008	31.650	-0.138	-0.138	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.925	-0.963	34.757	8.484	8.484	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.058	-0.027	37.515	-0.228	-0.228	0.000	0.000	0.000	0.000
204	A	205	VAL	0	0.011	0.002	34.892	-0.202	-0.202	0.000	0.000	0.000	0.000
205	A	206	MET	0	-0.018	0.014	31.357	0.125	0.125	0.000	0.000	0.000	0.000
206	A	207	TYR	0	-0.023	-0.029	36.602	-0.238	-0.238	0.000	0.000	0.000	0.000
207	A	208	MET	0	0.003	0.025	34.692	0.161	0.161	0.000	0.000	0.000	0.000
208	A	209	GLY	0	-0.041	-0.024	38.247	-0.172	-0.172	0.000	0.000	0.000	0.000
209	A	210	THR	0	-0.055	-0.033	41.072	-0.167	-0.167	0.000	0.000	0.000	0.000
210	A	211	LEU	0	0.063	0.046	37.844	0.140	0.140	0.000	0.000	0.000	0.000
211	A	212	SER	0	0.001	0.023	40.989	0.023	0.023	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.023	-0.033	43.050	-0.059	-0.059	0.000	0.000	0.000	0.000
213	A	214	GLU	-1	-0.847	-0.933	44.649	6.354	6.354	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.049	-0.035	47.091	-0.141	-0.141	0.000	0.000	0.000	0.000
215	A	216	PHE	0	-0.012	-0.010	44.110	-0.088	-0.088	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.862	0.937	47.140	-6.910	-6.910	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.869	0.939	49.890	-6.401	-6.401	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.032	0.025	50.711	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.064	-0.022	46.316	0.023	0.023	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.011	0.009	49.587	-0.078	-0.078	0.000	0.000	0.000	0.000
221	A	222	ILE	0	0.020	0.003	46.492	0.170	0.170	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.030	0.008	47.398	-0.168	-0.168	0.000	0.000	0.000	0.000
223	A	224	CYS	0	-0.003	0.028	49.692	0.033	0.033	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.056	0.013	49.731	-0.045	-0.045	0.000	0.000	0.000	0.000
225	A	226	CYS	0	-0.055	-0.019	52.179	-0.060	-0.060	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.051	0.029	54.480	-0.092	-0.092	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.870	0.922	55.118	-5.371	-5.371	0.000	0.000	0.000	0.000
228	A	229	GLN	0	0.058	0.027	50.490	0.140	0.140	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.049	-0.032	52.529	-0.155	-0.155	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.011	-0.012	52.320	0.061	0.061	0.000	0.000	0.000	0.000
231	A	232	LYS	1	0.952	0.998	44.686	-7.254	-7.254	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.062	0.033	49.757	0.032	0.032	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.041	-0.004	45.544	0.001	0.001	0.000	0.000	0.000	0.000
234	A	235	VAL	0	0.005	0.001	48.981	-0.112	-0.112	0.000	0.000	0.000	0.000
235	A	236	GLN	0	0.024	-0.001	48.801	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	237	GLN	0	-0.021	-0.007	41.562	0.021	0.021	0.000	0.000	0.000	0.000
237	A	238	GLU	-1	-0.853	-0.908	44.546	6.731	6.731	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.043	0.002	39.276	0.073	0.073	0.000	0.000	0.000	0.000
239	A	240	PRO	0	0.048	0.036	37.228	-0.147	-0.147	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.012	0.024	33.495	0.002	0.002	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.015	0.012	38.300	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	243	MET	0	-0.027	0.008	30.712	0.127	0.127	0.000	0.000	0.000	0.000
243	A	244	MET	0	-0.065	0.018	36.410	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.026	-0.010	33.889	0.135	0.135	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.007	-0.003	36.516	-0.279	-0.279	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.028	0.029	35.860	0.252	0.252	0.000	0.000	0.000	0.000
247	A	248	PRO	0	0.011	0.027	33.800	-0.229	-0.229	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.030	0.032	36.668	-0.156	-0.156	0.000	0.000	0.000	0.000
249	A	250	GLN	0	-0.018	-0.008	40.029	0.040	0.040	0.000	0.000	0.000	0.000
250	A	251	TYR	0	0.010	0.008	40.774	-0.252	-0.252	0.000	0.000	0.000	0.000
251	A	252	GLU	-1	-0.821	-0.890	42.093	6.971	6.971	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.003	0.018	38.170	-0.015	-0.015	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.801	0.905	42.804	-6.954	-6.954	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.032	0.009	43.226	-0.017	-0.017	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.006	0.012	43.571	-0.167	-0.167	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.086	-0.052	44.697	-0.063	-0.063	0.000	0.000	0.000	0.000
257	A	258	PHE	0	-0.044	-0.016	37.604	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.039	-0.006	36.142	-0.042	-0.042	0.000	0.000	0.000	0.000
259	A	260	CYS	0	-0.001	0.005	33.534	0.105	0.105	0.000	0.000	0.000	0.000
260	A	261	ALA	0	0.013	0.005	34.622	-0.170	-0.170	0.000	0.000	0.000	0.000
261	A	262	SER	0	-0.006	-0.005	30.722	0.289	0.289	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.702	-0.795	32.041	9.490	9.490	0.000	0.000	0.000	0.000
263	A	264	TYR	0	-0.072	-0.044	27.553	0.540	0.540	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.000	-0.005	30.804	-0.574	-0.574	0.000	0.000	0.000	0.000
265	A	266	GLY	0	0.036	0.030	30.369	0.477	0.477	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.018	-0.002	30.274	-0.520	-0.520	0.000	0.000	0.000	0.000
267	A	268	TYR	0	0.111	0.061	29.893	0.301	0.301	0.000	0.000	0.000	0.000
268	A	269	GLN	0	0.065	0.053	25.693	0.258	0.258	0.000	0.000	0.000	0.000
269	A	270	CYS	0	-0.011	0.000	24.857	0.343	0.343	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.013	0.022	25.877	-0.027	-0.027	0.000	0.000	0.000	0.000
271	A	272	HIS	0	-0.059	-0.028	24.684	0.911	0.911	0.000	0.000	0.000	0.000
272	A	273	TYR	0	0.041	0.000	25.729	-0.507	-0.507	0.000	0.000	0.000	0.000
273	A	274	LYS	1	0.824	0.947	27.169	-10.137	-10.137	0.000	0.000	0.000	0.000
274	A	275	HIS	0	0.042	0.022	29.182	-0.292	-0.292	0.000	0.000	0.000	0.000
275	A	276	ILE	0	0.003	0.011	31.152	-0.098	-0.098	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.006	-0.019	33.822	-0.110	-0.110	0.000	0.000	0.000	0.000
277	A	278	SER	0	0.005	-0.001	35.858	-0.178	-0.178	0.000	0.000	0.000	0.000
278	A	279	LYS	1	0.855	0.931	33.863	-9.445	-9.445	0.000	0.000	0.000	0.000
279	A	280	GLU	-1	-0.754	-0.866	40.098	7.925	7.925	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.018	-0.017	41.076	-0.194	-0.194	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.006	0.019	39.647	0.186	0.186	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.009	-0.029	34.894	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	284	CYS	0	0.012	0.007	33.589	0.211	0.211	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.014	0.013	27.803	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.785	-0.877	27.344	11.920	11.920	0.000	0.000	0.000	0.000
286	A	287	GLY	0	0.065	0.052	24.300	0.222	0.222	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.021	-0.003	23.635	-0.185	-0.185	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.008	0.012	25.519	-0.405	-0.405	0.000	0.000	0.000	0.000
289	A	290	LEU	0	-0.016	-0.002	29.057	0.053	0.053	0.000	0.000	0.000	0.000
290	A	291	THR	0	-0.014	-0.010	32.247	-0.252	-0.252	0.000	0.000	0.000	0.000
291	A	292	LYS	1	0.863	0.936	35.770	-8.005	-8.005	0.000	0.000	0.000	0.000
292	A	293	SER	0	-0.022	-0.012	38.822	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	294	SER	0	0.015	0.010	42.101	0.110	0.110	0.000	0.000	0.000	0.000
294	A	295	GLU	-1	-0.761	-0.828	44.723	6.893	6.893	0.000	0.000	0.000	0.000
295	A	296	TYR	0	-0.037	-0.048	36.316	0.095	0.095	0.000	0.000	0.000	0.000
296	A	297	LYS	1	0.872	0.918	42.181	-7.149	-7.149	0.000	0.000	0.000	0.000
297	A	298	GLY	0	0.040	0.023	38.812	0.051	0.051	0.000	0.000	0.000	0.000
298	A	299	PRO	0	-0.019	0.007	35.271	-0.160	-0.160	0.000	0.000	0.000	0.000
299	A	300	ILE	0	0.028	0.022	35.537	0.336	0.336	0.000	0.000	0.000	0.000
300	A	301	THR	0	0.001	-0.005	31.871	-0.075	-0.075	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.666	-0.793	31.266	10.427	10.427	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.009	0.002	34.739	0.053	0.053	0.000	0.000	0.000	0.000
303	A	304	PHE	0	0.022	0.003	31.095	-0.033	-0.033	0.000	0.000	0.000	0.000
304	A	305	TYR	0	-0.027	-0.048	36.798	-0.217	-0.217	0.000	0.000	0.000	0.000
305	A	306	LYS	1	0.909	0.953	37.182	-8.515	-8.515	0.000	0.000	0.000	0.000
306	A	307	GLU	-1	-0.784	-0.821	41.124	6.994	6.994	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.020	-0.019	42.494	0.236	0.236	0.000	0.000	0.000	0.000
308	A	309	SER	0	-0.018	-0.031	44.735	0.009	0.009	0.000	0.000	0.000	0.000
309	A	310	TYR	0	0.012	0.022	47.742	-0.098	-0.098	0.000	0.000	0.000	0.000
310	A	311	THR	0	0.007	-0.009	49.470	0.060	0.060	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.035	-0.002	52.494	-0.068	-0.068	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.024	-0.025	54.140	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	314	ILE	-1	-0.955	-0.954	54.592	5.438	5.438	0.000	0.000	0.000	0.000
314	A	602	HOH	0	-0.023	-0.012	19.869	0.270	0.270	0.000	0.000	0.000	0.000
315	A	606	HOH	0	0.042	0.028	44.491	0.026	0.026	0.000	0.000	0.000	0.000
316	A	608	HOH	0	-0.038	-0.021	22.600	-0.319	-0.319	0.000	0.000	0.000	0.000
317	A	609	HOH	0	-0.032	-0.038	33.604	0.054	0.054	0.000	0.000	0.000	0.000
318	A	610	HOH	0	-0.046	-0.044	31.451	0.094	0.094	0.000	0.000	0.000	0.000
319	A	612	HOH	0	-0.027	-0.029	12.717	-0.749	-0.749	0.000	0.000	0.000	0.000
320	A	615	HOH	0	-0.033	-0.040	46.804	-0.037	-0.037	0.000	0.000	0.000	0.000
321	A	617	HOH	0	-0.013	-0.020	11.129	0.511	0.511	0.000	0.000	0.000	0.000
322	A	618	HOH	0	-0.039	-0.029	37.825	0.034	0.034	0.000	0.000	0.000	0.000
323	A	619	HOH	0	0.005	-0.012	12.960	-0.596	-0.596	0.000	0.000	0.000	0.000
324	A	621	HOH	0	0.009	-0.013	28.777	-0.129	-0.129	0.000	0.000	0.000	0.000
325	A	622	HOH	0	-0.010	-0.023	32.501	0.087	0.087	0.000	0.000	0.000	0.000
326	A	623	HOH	0	-0.021	-0.038	45.769	0.015	0.015	0.000	0.000	0.000	0.000
327	A	624	HOH	0	-0.031	-0.020	24.841	0.121	0.121	0.000	0.000	0.000	0.000
328	A	625	HOH	0	0.006	0.000	4.971	-2.520	-2.520	0.000	0.000	0.000	0.000
329	A	626	HOH	0	-0.014	-0.018	30.651	0.004	0.004	0.000	0.000	0.000	0.000
330	A	627	HOH	0	-0.033	-0.040	26.778	-0.088	-0.088	0.000	0.000	0.000	0.000
331	A	628	HOH	0	-0.004	-0.018	15.557	0.594	0.594	0.000	0.000	0.000	0.000
332	A	631	HOH	0	-0.005	-0.015	34.828	-0.148	-0.148	0.000	0.000	0.000	0.000
333	A	632	HOH	0	0.033	0.027	33.041	0.123	0.123	0.000	0.000	0.000	0.000
334	A	633	HOH	0	-0.017	-0.014	20.107	0.031	0.031	0.000	0.000	0.000	0.000
335	A	636	HOH	0	-0.028	-0.018	27.275	0.179	0.179	0.000	0.000	0.000	0.000
336	A	637	HOH	0	-0.047	-0.044	3.993	-2.606	-2.360	0.001	-0.142	-0.106	0.001
337	A	638	HOH	0	-0.006	-0.007	16.690	-0.127	-0.127	0.000	0.000	0.000	0.000
338	A	639	HOH	0	-0.010	-0.016	15.946	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	640	HOH	0	-0.021	-0.051	45.102	-0.020	-0.020	0.000	0.000	0.000	0.000
340	A	641	HOH	0	-0.043	-0.039	30.594	-0.133	-0.133	0.000	0.000	0.000	0.000
341	A	643	HOH	0	0.017	0.014	42.246	-0.026	-0.026	0.000	0.000	0.000	0.000
342	A	644	HOH	0	0.011	0.007	30.837	-0.026	-0.026	0.000	0.000	0.000	0.000
343	A	645	HOH	0	-0.044	-0.034	17.819	0.049	0.049	0.000	0.000	0.000	0.000
344	A	646	HOH	0	-0.012	-0.014	38.677	-0.114	-0.114	0.000	0.000	0.000	0.000
345	A	647	HOH	0	0.004	-0.024	38.701	-0.067	-0.067	0.000	0.000	0.000	0.000
346	A	648	HOH	0	-0.058	-0.045	28.795	-0.098	-0.098	0.000	0.000	0.000	0.000
347	A	649	HOH	0	-0.006	-0.024	33.997	0.131	0.131	0.000	0.000	0.000	0.000
348	A	650	HOH	0	-0.015	-0.024	23.126	0.333	0.333	0.000	0.000	0.000	0.000
349	A	651	HOH	0	-0.035	-0.036	30.125	0.179	0.179	0.000	0.000	0.000	0.000
350	A	653	HOH	0	0.004	-0.031	20.835	0.399	0.399	0.000	0.000	0.000	0.000
351	A	654	HOH	0	-0.037	-0.029	36.200	-0.114	-0.114	0.000	0.000	0.000	0.000
352	A	655	HOH	0	-0.010	-0.015	33.932	0.138	0.138	0.000	0.000	0.000	0.000
353	A	656	HOH	0	-0.052	-0.043	13.594	-0.452	-0.452	0.000	0.000	0.000	0.000
354	A	657	HOH	0	0.000	-0.006	24.009	0.112	0.112	0.000	0.000	0.000	0.000
355	A	658	HOH	0	-0.019	-0.015	24.836	-0.193	-0.193	0.000	0.000	0.000	0.000
356	A	659	HOH	0	0.012	0.009	20.060	-0.270	-0.270	0.000	0.000	0.000	0.000
357	A	660	HOH	0	-0.059	-0.056	13.893	0.068	0.068	0.000	0.000	0.000	0.000
358	A	662	HOH	0	-0.010	-0.019	18.627	-0.021	-0.021	0.000	0.000	0.000	0.000
359	A	663	HOH	0	-0.012	-0.034	25.153	0.310	0.310	0.000	0.000	0.000	0.000
360	A	664	HOH	0	-0.039	-0.033	27.361	-0.148	-0.148	0.000	0.000	0.000	0.000
361	A	665	HOH	0	-0.027	-0.035	23.737	-0.273	-0.273	0.000	0.000	0.000	0.000
362	A	667	HOH	0	-0.021	-0.017	26.903	-0.022	-0.022	0.000	0.000	0.000	0.000
363	A	668	HOH	0	-0.018	-0.018	25.783	0.191	0.191	0.000	0.000	0.000	0.000
364	A	669	HOH	0	0.004	-0.002	28.279	-0.178	-0.178	0.000	0.000	0.000	0.000
365	A	671	HOH	0	0.018	0.019	35.894	0.096	0.096	0.000	0.000	0.000	0.000
366	A	673	HOH	0	0.009	-0.010	34.738	0.056	0.056	0.000	0.000	0.000	0.000
367	A	674	HOH	0	-0.013	-0.027	19.201	0.396	0.396	0.000	0.000	0.000	0.000
368	A	675	HOH	0	-0.011	-0.010	4.255	3.890	3.994	0.001	-0.021	-0.084	0.000
369	A	677	HOH	0	-0.024	-0.032	35.472	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	678	HOH	0	-0.032	-0.039	25.513	-0.090	-0.090	0.000	0.000	0.000	0.000
371	A	679	HOH	0	0.011	0.002	22.796	0.086	0.086	0.000	0.000	0.000	0.000
372	A	680	HOH	0	-0.020	-0.017	35.233	0.111	0.111	0.000	0.000	0.000	0.000
373	A	681	HOH	0	-0.028	-0.024	21.192	-0.196	-0.196	0.000	0.000	0.000	0.000
374	A	682	HOH	0	-0.024	-0.026	34.001	0.057	0.057	0.000	0.000	0.000	0.000
375	A	683	HOH	0	-0.012	-0.011	37.672	0.105	0.105	0.000	0.000	0.000	0.000
376	A	684	HOH	0	-0.015	-0.010	21.131	-0.339	-0.339	0.000	0.000	0.000	0.000
377	A	685	HOH	0	-0.008	-0.008	14.967	-0.663	-0.663	0.000	0.000	0.000	0.000
378	A	687	HOH	0	0.002	-0.007	30.529	-0.057	-0.057	0.000	0.000	0.000	0.000
379	A	688	HOH	0	-0.012	-0.019	10.732	-0.867	-0.867	0.000	0.000	0.000	0.000
380	A	690	HOH	0	0.006	-0.004	16.360	-0.009	-0.009	0.000	0.000	0.000	0.000
381	A	691	HOH	0	0.005	-0.006	33.618	0.004	0.004	0.000	0.000	0.000	0.000
382	A	692	HOH	0	-0.055	-0.038	40.511	0.025	0.025	0.000	0.000	0.000	0.000
383	A	694	HOH	0	-0.016	-0.010	31.951	0.017	0.017	0.000	0.000	0.000	0.000
384	A	696	HOH	0	-0.022	-0.022	19.016	-0.324	-0.324	0.000	0.000	0.000	0.000
385	A	697	HOH	0	-0.014	-0.019	10.029	0.374	0.374	0.000	0.000	0.000	0.000
386	A	698	HOH	0	-0.040	-0.032	21.742	0.037	0.037	0.000	0.000	0.000	0.000
387	A	699	HOH	0	-0.021	-0.014	14.898	0.300	0.300	0.000	0.000	0.000	0.000
388	A	700	HOH	0	0.028	0.017	25.094	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	701	HOH	0	-0.013	-0.027	26.551	0.136	0.136	0.000	0.000	0.000	0.000
390	A	703	HOH	0	-0.047	-0.043	26.257	-0.065	-0.065	0.000	0.000	0.000	0.000
391	A	704	HOH	0	-0.051	-0.039	30.673	-0.063	-0.063	0.000	0.000	0.000	0.000
392	A	705	HOH	0	-0.027	-0.020	33.248	-0.111	-0.111	0.000	0.000	0.000	0.000
393	A	706	HOH	0	-0.017	-0.041	23.504	0.195	0.195	0.000	0.000	0.000	0.000
394	A	708	HOH	0	0.019	-0.007	37.394	0.107	0.107	0.000	0.000	0.000	0.000
395	A	709	HOH	0	-0.033	-0.030	29.919	-0.174	-0.174	0.000	0.000	0.000	0.000
396	A	710	HOH	0	0.040	0.012	19.829	0.144	0.144	0.000	0.000	0.000	0.000
397	A	713	HOH	0	0.000	-0.003	9.696	-0.328	-0.328	0.000	0.000	0.000	0.000
398	A	714	HOH	0	-0.018	-0.029	14.785	-0.514	-0.514	0.000	0.000	0.000	0.000
399	A	715	HOH	0	-0.017	-0.022	29.371	0.032	0.032	0.000	0.000	0.000	0.000
400	A	716	HOH	0	-0.024	-0.019	31.766	-0.121	-0.121	0.000	0.000	0.000	0.000
401	A	718	HOH	0	-0.069	-0.052	20.968	-0.271	-0.271	0.000	0.000	0.000	0.000
402	A	719	HOH	0	-0.015	-0.021	1.626	-14.816	-25.169	18.780	-5.783	-2.645	0.047
403	A	720	HOH	0	0.006	-0.004	17.497	-0.207	-0.207	0.000	0.000	0.000	0.000
404	A	723	HOH	0	0.005	-0.006	42.595	0.017	0.017	0.000	0.000	0.000	0.000
405	A	724	HOH	0	-0.017	-0.011	19.954	0.253	0.253	0.000	0.000	0.000	0.000
406	A	727	HOH	0	0.031	0.015	16.506	0.006	0.006	0.000	0.000	0.000	0.000
407	A	729	HOH	0	-0.008	-0.017	34.379	0.110	0.110	0.000	0.000	0.000	0.000
408	A	730	HOH	0	0.002	-0.004	26.154	-0.203	-0.203	0.000	0.000	0.000	0.000
409	A	731	HOH	0	-0.010	-0.018	13.075	-0.815	-0.815	0.000	0.000	0.000	0.000
410	A	732	HOH	0	0.007	-0.010	11.513	0.680	0.680	0.000	0.000	0.000	0.000
411	A	733	HOH	0	0.018	0.011	4.931	-1.587	-1.559	0.000	-0.002	-0.026	0.000
412	A	734	HOH	0	0.013	-0.002	23.683	0.115	0.115	0.000	0.000	0.000	0.000
413	A	735	HOH	0	0.001	-0.003	44.138	0.057	0.057	0.000	0.000	0.000	0.000
414	A	736	HOH	0	-0.049	-0.036	45.009	-0.081	-0.081	0.000	0.000	0.000	0.000
415	A	738	HOH	0	0.047	0.023	42.214	0.086	0.086	0.000	0.000	0.000	0.000
416	A	740	HOH	0	-0.014	-0.010	7.863	-1.552	-1.552	0.000	0.000	0.000	0.000
417	A	741	HOH	0	0.007	-0.001	16.870	0.605	0.605	0.000	0.000	0.000	0.000
418	A	744	HOH	0	-0.005	-0.006	30.833	-0.058	-0.058	0.000	0.000	0.000	0.000
419	A	745	HOH	0	-0.010	-0.012	38.240	0.084	0.084	0.000	0.000	0.000	0.000
420	A	750	HOH	0	-0.018	-0.022	23.387	-0.147	-0.147	0.000	0.000	0.000	0.000
421	A	751	HOH	0	-0.005	-0.006	24.385	-0.053	-0.053	0.000	0.000	0.000	0.000
422	A	753	HOH	0	-0.033	-0.025	37.163	-0.095	-0.095	0.000	0.000	0.000	0.000
423	A	754	HOH	0	-0.051	-0.037	24.930	0.044	0.044	0.000	0.000	0.000	0.000
424	A	755	HOH	0	-0.017	-0.005	14.710	0.314	0.314	0.000	0.000	0.000	0.000
425	A	756	HOH	0	0.001	-0.002	14.799	-0.280	-0.280	0.000	0.000	0.000	0.000
426	A	761	HOH	0	0.018	0.018	36.417	0.068	0.068	0.000	0.000	0.000	0.000
427	A	763	HOH	0	-0.021	-0.021	18.671	0.212	0.212	0.000	0.000	0.000	0.000
428	A	764	HOH	0	0.010	-0.002	9.745	0.396	0.396	0.000	0.000	0.000	0.000
429	A	765	HOH	0	-0.031	-0.028	17.366	-0.334	-0.334	0.000	0.000	0.000	0.000
430	A	766	HOH	0	0.005	0.003	22.353	-0.096	-0.096	0.000	0.000	0.000	0.000
431	A	768	HOH	0	-0.005	-0.002	35.907	0.109	0.109	0.000	0.000	0.000	0.000
432	A	769	HOH	0	-0.021	-0.022	11.044	-0.976	-0.976	0.000	0.000	0.000	0.000
433	A	771	HOH	0	0.009	-0.006	28.159	-0.086	-0.086	0.000	0.000	0.000	0.000
434	A	773	HOH	0	-0.007	-0.017	22.602	0.267	0.267	0.000	0.000	0.000	0.000
435	A	775	HOH	0	0.006	-0.002	25.369	0.283	0.283	0.000	0.000	0.000	0.000
436	A	776	HOH	0	0.007	0.001	41.024	-0.074	-0.074	0.000	0.000	0.000	0.000
437	A	777	HOH	0	0.014	0.001	12.468	0.853	0.853	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #438(A:509:MES )