FMO DATABASE

FMODB ID: GNQ91

Calculation Name: 5SA9-A-Xray89

Preferred Name:

Target Type:

Ligand Name: 1-methylindazole-3-carboxamide

ligand 3-letter code: GWG

PDB ID: 5SA9

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-27

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:

Apendix: None

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	478
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5971975.47856
FMO2-HF: Nuclear repulsion	5825558.127614
FMO2-HF: Total energy	-146417.350947
FMO2-MP2: Total energy	-146842.43884

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-3.033	-1.66	-0.016	-0.593	-0.764	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.030

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	1	SER	0	0.048	0.018	3.813	-1.112	0.228	-0.016	-0.589	-0.736	0.002
4	A	2	LEU	0	0.048	0.033	6.468	0.145	0.145	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.750	-0.851	8.522	-0.649	-0.649	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.038	-0.020	5.897	0.154	0.154	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.034	-0.014	7.942	0.244	0.244	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.028	0.008	10.444	0.108	0.108	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.007	0.024	10.153	0.083	0.083	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.034	-0.022	8.759	0.261	0.261	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.014	-0.001	12.565	0.083	0.083	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.012	-0.003	15.582	0.043	0.043	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.062	-0.041	14.287	0.071	0.071	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.825	0.899	14.208	0.312	0.312	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.041	0.047	16.727	0.042	0.042	0.000	0.000	0.000	0.000
16	A	14	HIS	1	0.786	0.899	15.489	0.162	0.162	0.000	0.000	0.000	0.000
17	A	15	PHE	0	0.023	-0.003	6.446	0.029	0.029	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.807	-0.875	11.400	-0.115	-0.115	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.001	0.004	7.614	0.046	0.046	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.053	-0.013	7.815	-0.196	-0.196	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.017	0.010	5.385	-0.120	-0.120	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.029	0.018	6.698	0.342	0.342	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.897	-0.937	5.819	-2.361	-2.361	0.000	0.000	0.000	0.000
24	A	22	VAL	0	0.004	0.013	9.958	0.123	0.123	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.001	-0.004	12.829	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.016	-0.004	13.436	0.032	0.032	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.025	-0.008	15.865	0.010	0.010	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.028	0.013	15.751	0.005	0.005	0.000	0.000	0.000	0.000
29	A	27	ILE	0	0.006	0.011	19.640	0.010	0.010	0.000	0.000	0.000	0.000
30	A	28	ASN	0	0.010	0.016	23.418	0.005	0.005	0.000	0.000	0.000	0.000
31	A	29	ASN	0	0.078	0.030	22.901	0.003	0.003	0.000	0.000	0.000	0.000
32	A	30	THR	0	-0.007	0.006	22.725	0.010	0.010	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.034	-0.006	16.499	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.026	0.010	19.518	0.008	0.008	0.000	0.000	0.000	0.000
35	A	33	THR	0	0.003	-0.004	16.862	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.818	0.901	18.979	0.207	0.207	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.009	0.009	20.299	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.882	-0.937	22.992	-0.163	-0.163	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.048	-0.026	24.412	0.014	0.014	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.009	-0.004	25.744	0.008	0.008	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.772	-0.826	22.636	-0.188	-0.188	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.017	0.027	22.709	0.019	0.019	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.827	-0.914	22.008	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.058	-0.019	17.041	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.006	-0.010	19.435	0.010	0.010	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.754	-0.845	21.411	-0.040	-0.040	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.046	-0.009	21.468	0.018	0.018	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.818	0.896	23.258	0.022	0.022	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.021	-0.011	22.042	0.016	0.016	0.000	0.000	0.000	0.000
50	A	48	THR	0	0.006	-0.001	24.717	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	LEU	0	-0.003	0.013	18.822	0.011	0.011	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.030	0.014	17.659	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.044	0.020	18.425	0.007	0.007	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.006	-0.003	12.571	0.005	0.005	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.002	0.011	14.116	-0.011	-0.011	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.006	0.005	15.200	0.021	0.021	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.039	0.023	13.819	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.692	-0.791	9.525	0.374	0.374	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.016	-0.015	13.367	0.027	0.027	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.078	0.044	15.760	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.009	0.005	13.457	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.734	0.841	7.949	-0.629	-0.629	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.812	0.912	14.161	0.095	0.095	0.000	0.000	0.000	0.000
64	A	62	ASN	0	-0.003	0.013	17.533	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.036	0.029	18.512	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.883	0.953	19.753	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.008	0.008	23.320	0.004	0.004	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.006	0.011	23.178	0.013	0.013	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.017	0.010	26.507	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.699	-0.747	28.387	0.037	0.037	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.003	-0.010	27.358	0.005	0.005	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.785	0.908	29.939	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.029	-0.002	32.279	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.013	-0.008	26.393	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASN	0	0.029	0.021	30.435	0.015	0.015	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.008	0.017	32.264	0.003	0.003	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.028	0.008	32.335	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.030	0.031	32.562	0.006	0.006	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.017	-0.005	26.297	0.010	0.010	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.748	-0.823	26.526	0.141	0.141	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.030	0.001	19.816	0.007	0.007	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.029	0.031	20.283	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.021	0.019	19.178	0.043	0.043	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.020	-0.009	13.692	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.024	-0.020	15.360	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.058	0.041	15.720	0.027	0.027	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.018	0.002	18.374	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	86	TRP	0	-0.007	-0.013	19.685	0.011	0.011	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.719	-0.841	22.734	0.050	0.050	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.048	0.013	22.924	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.894	0.978	27.659	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.843	0.920	26.297	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.818	-0.837	26.117	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.039	0.008	23.564	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	93	PRO	0	0.002	0.019	20.041	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.002	0.009	22.403	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	95	HIS	0	-0.030	-0.006	22.220	0.014	0.014	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.020	0.007	22.100	0.007	0.007	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.037	0.037	19.451	0.015	0.015	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.009	-0.015	14.868	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.013	-0.001	16.221	0.019	0.019	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.028	0.009	12.052	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.059	-0.007	11.583	0.048	0.048	0.000	0.000	0.000	0.000
104	A	102	CYS	0	-0.045	-0.013	10.233	0.099	0.099	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.041	-0.042	8.420	-0.094	-0.094	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.012	-0.011	10.468	-0.091	-0.091	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.065	0.018	13.520	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.830	-0.847	12.093	0.836	0.836	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.025	0.018	15.188	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.059	-0.024	16.592	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.860	0.913	9.652	-1.291	-1.291	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.963	0.965	13.978	-0.533	-0.533	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.073	0.037	16.968	-0.017	-0.017	0.000	0.000	0.000	0.000
114	A	112	THR	0	0.015	0.011	20.280	-0.022	-0.022	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.784	-0.854	16.709	0.565	0.565	0.000	0.000	0.000	0.000
116	A	114	THR	0	0.059	0.016	21.403	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	115	ILE	0	-0.004	0.009	20.521	-0.027	-0.027	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.013	0.009	20.995	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.008	0.024	23.874	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.004	-0.015	27.154	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.009	0.028	23.827	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.023	0.014	27.320	0.004	0.004	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.041	-0.017	22.375	0.005	0.005	0.000	0.000	0.000	0.000
124	A	122	PHE	0	0.024	0.009	22.813	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	123	PHE	0	-0.005	-0.020	22.566	0.025	0.025	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.705	-0.843	22.163	0.095	0.095	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.021	0.001	23.334	0.010	0.010	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.719	0.829	23.913	-0.085	-0.085	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.040	-0.005	18.255	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.790	-0.857	20.069	0.126	0.126	0.000	0.000	0.000	0.000
131	A	129	GLY	0	-0.002	0.014	20.208	0.033	0.033	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.044	0.027	18.591	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.028	0.013	23.085	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.860	-0.901	25.094	0.143	0.143	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.009	0.012	20.054	0.000	0.000	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.039	0.045	24.603	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.827	0.902	27.367	-0.115	-0.115	0.000	0.000	0.000	0.000
138	A	136	ASN	0	-0.059	-0.058	26.508	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.002	0.039	26.200	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.814	0.897	27.711	-0.143	-0.143	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.016	0.002	28.904	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.047	0.022	27.932	0.019	0.019	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.004	0.008	27.993	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.049	-0.013	26.965	0.012	0.012	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.015	0.021	26.170	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.031	-0.050	28.004	0.009	0.009	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.719	-0.826	28.674	0.047	0.047	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.035	0.022	31.528	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	147	SER	0	0.030	0.051	33.644	0.007	0.007	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.042	0.042	31.528	0.003	0.003	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.981	0.981	32.755	-0.091	-0.091	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.029	0.008	36.405	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.030	0.005	32.910	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	GLN	0	0.019	0.013	37.287	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	153	PRO	0	-0.003	0.015	37.086	0.004	0.004	0.000	0.000	0.000	0.000
156	A	154	SER	0	0.006	0.022	37.081	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.015	-0.011	36.942	0.004	0.004	0.000	0.000	0.000	0.000
158	A	156	GLY	0	0.051	0.024	35.677	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.011	0.029	34.914	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	158	LYS	1	1.001	0.992	36.030	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	159	GLN	0	0.002	0.015	35.080	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.017	0.004	29.766	0.006	0.006	0.000	0.000	0.000	0.000
163	A	161	SER	0	0.011	0.000	27.455	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.009	-0.014	25.303	0.008	0.008	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.053	-0.024	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.054	0.029	25.380	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.012	0.011	28.178	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.033	-0.021	30.813	0.004	0.004	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.010	-0.008	30.914	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.015	-0.014	34.041	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.018	-0.021	33.378	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.939	-0.959	34.217	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.013	-0.015	32.215	0.000	0.000	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.039	-0.017	27.966	0.000	0.000	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.892	0.948	30.331	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	174	THR	0	0.026	0.001	30.232	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	GLN	0	-0.051	-0.007	32.172	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.081	-0.040	28.541	0.001	0.001	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.025	0.010	32.982	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	178	TYR	0	0.022	-0.006	31.469	0.010	0.010	0.000	0.000	0.000	0.000
181	A	179	TYR	0	-0.021	-0.002	31.802	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.880	0.926	32.192	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.784	0.917	30.575	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.055	0.036	32.847	0.007	0.007	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.826	-0.905	34.081	0.111	0.111	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.050	-0.033	33.369	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.064	-0.029	34.369	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.037	-0.020	34.952	0.002	0.002	0.000	0.000	0.000	0.000
189	A	187	GLN	0	0.016	0.005	36.779	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.002	0.012	38.281	0.003	0.003	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.023	-0.012	35.424	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	PRO	0	-0.010	0.002	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.829	-0.879	42.395	0.046	0.046	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.057	-0.052	40.462	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.009	-0.006	43.976	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	PHE	0	-0.007	-0.004	38.048	0.003	0.003	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.028	-0.022	39.686	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.049	-0.025	40.078	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.036	-0.043	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.711	0.849	38.196	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	199	ASN	0	0.041	0.019	37.032	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.025	0.013	41.163	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.011	-0.003	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.980	-0.986	39.177	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	203	PHE	0	-0.013	0.003	43.102	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.947	0.969	42.373	0.003	0.003	0.000	0.000	0.000	0.000
207	A	205	PRO	0	0.012	0.015	45.992	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.822	0.881	39.804	-0.016	-0.016	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.019	-0.044	47.524	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	GLN	0	-0.002	-0.010	51.020	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	MET	0	0.004	0.024	54.148	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.693	-0.826	48.489	0.013	0.013	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.025	-0.014	52.004	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	ASP	-1	-0.758	-0.849	54.094	0.005	0.005	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.022	0.001	53.829	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.005	-0.014	50.402	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.958	-0.963	55.095	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.060	-0.017	58.068	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ALA	0	-0.029	-0.022	60.175	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	MET	0	0.007	-0.006	61.447	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	ASP	-1	-0.907	-0.964	62.424	0.007	0.007	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.822	-0.902	64.136	0.004	0.004	0.000	0.000	0.000	0.000
223	A	221	PHE	0	-0.029	-0.010	57.009	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	ILE	0	0.000	-0.015	61.776	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.937	-0.942	63.317	0.007	0.007	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.900	0.950	61.155	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	225	TYR	0	-0.092	-0.078	58.772	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.831	0.914	62.199	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.028	-0.005	58.803	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.808	-0.911	63.043	0.011	0.011	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.021	-0.007	66.017	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.018	-0.016	60.384	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ALA	0	0.019	0.019	60.248	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.053	0.013	55.747	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.839	-0.929	58.646	0.011	0.011	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.024	-0.009	59.334	0.000	0.000	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.013	-0.009	54.534	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.067	-0.031	53.300	0.001	0.001	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.035	-0.001	54.542	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	GLY	0	-0.003	0.028	56.518	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.810	-0.880	57.256	0.008	0.008	0.000	0.000	0.000	0.000
242	A	240	PHE	0	0.008	0.000	54.978	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.059	-0.050	60.173	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	HIS	0	-0.019	-0.006	62.406	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	243	SER	0	0.010	0.018	60.779	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.061	0.055	56.832	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.018	0.036	53.658	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	-0.005	0.000	56.616	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	GLY	0	0.003	-0.007	55.563	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.027	0.024	51.659	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	HIS	0	-0.023	-0.024	50.075	0.000	0.000	0.000	0.000	0.000	0.000
252	A	250	LEU	0	-0.003	0.004	48.601	0.002	0.002	0.000	0.000	0.000	0.000
253	A	251	LEU	0	-0.027	-0.011	43.136	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.012	0.003	47.275	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.042	0.024	49.632	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.017	-0.003	47.227	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	ALA	0	0.006	-0.016	47.735	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.832	0.909	49.491	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.866	0.935	52.941	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	258	PHE	0	-0.041	-0.030	46.979	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.856	0.951	48.431	0.002	0.002	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.894	-0.938	53.048	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.033	-0.021	55.146	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PRO	0	-0.023	-0.002	50.959	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	PHE	0	-0.035	-0.045	48.135	0.001	0.001	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.889	-0.927	46.659	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.051	-0.023	44.633	0.002	0.002	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.899	-0.952	43.095	0.010	0.010	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.792	-0.873	38.589	0.025	0.025	0.000	0.000	0.000	0.000
270	A	268	PHE	0	0.018	0.002	39.562	0.001	0.001	0.000	0.000	0.000	0.000
271	A	269	ILE	0	-0.054	-0.020	37.000	0.002	0.002	0.000	0.000	0.000	0.000
272	A	270	PRO	0	0.004	0.010	34.598	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	MET	0	0.004	-0.008	33.043	0.003	0.003	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.708	-0.836	32.303	0.039	0.039	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.026	-0.018	34.193	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	THR	0	-0.001	-0.004	37.104	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	VAL	0	0.016	0.015	39.761	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.758	0.905	37.235	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.028	0.005	42.041	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.027	0.021	41.256	0.000	0.000	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.078	0.061	45.465	0.000	0.000	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.045	-0.009	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	281	THR	0	0.033	-0.009	49.888	0.000	0.000	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.796	-0.863	52.119	0.002	0.002	0.000	0.000	0.000	0.000
285	A	283	ALA	0	0.000	-0.003	53.328	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLN	0	-0.055	-0.011	55.244	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.046	-0.064	58.461	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	GLY	0	0.017	0.025	57.574	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.032	-0.006	57.902	0.001	0.001	0.000	0.000	0.000	0.000
290	A	288	SER	0	-0.021	-0.028	53.702	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.799	0.885	52.205	-0.014	-0.014	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.047	-0.014	50.382	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.023	0.008	47.041	0.001	0.001	0.000	0.000	0.000	0.000
294	A	292	CYS	0	-0.009	0.011	48.494	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	SER	0	-0.010	-0.003	46.588	0.000	0.000	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.027	-0.012	45.254	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	295	ILE	0	-0.014	-0.002	43.814	0.002	0.002	0.000	0.000	0.000	0.000
298	A	296	ASP	-1	-0.737	-0.850	42.432	0.015	0.015	0.000	0.000	0.000	0.000
299	A	297	LEU	0	0.002	0.005	43.679	0.002	0.002	0.000	0.000	0.000	0.000
300	A	298	LEU	0	-0.015	-0.007	46.207	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.018	-0.014	47.755	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.770	-0.879	51.317	0.015	0.015	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.793	-0.867	46.866	0.026	0.026	0.000	0.000	0.000	0.000
304	A	302	PHE	0	-0.024	-0.014	50.473	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	VAL	0	0.003	-0.004	51.812	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.863	-0.902	52.135	0.025	0.025	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.008	0.011	49.037	0.000	0.000	0.000	0.000	0.000	0.000
308	A	306	ILE	0	-0.030	-0.009	53.698	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.821	0.898	56.598	-0.015	-0.015	0.000	0.000	0.000	0.000
310	A	308	SER	0	-0.057	-0.020	56.056	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.080	-0.040	54.939	0.002	0.002	0.000	0.000	0.000	0.000
312	A	310	ASP	-1	-0.840	-0.888	59.205	0.021	0.021	0.000	0.000	0.000	0.000
313	A	311	LEU	0	0.030	-0.003	61.285	0.001	0.001	0.000	0.000	0.000	0.000
314	A	312	SER	0	-0.056	-0.060	64.177	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.040	-0.014	63.332	0.000	0.000	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.012	0.011	64.199	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	SER	0	0.007	0.003	60.201	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	LYS	1	0.831	0.916	58.368	-0.023	-0.023	0.000	0.000	0.000	0.000
319	A	317	VAL	0	0.023	0.008	52.099	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	VAL	0	-0.022	0.002	52.807	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.812	0.894	47.684	-0.044	-0.044	0.000	0.000	0.000	0.000
322	A	320	VAL	0	0.043	0.022	47.734	0.000	0.000	0.000	0.000	0.000	0.000
323	A	321	THR	0	-0.015	-0.001	42.902	0.001	0.001	0.000	0.000	0.000	0.000
324	A	322	ILE	0	0.025	0.010	42.200	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.735	-0.813	37.706	0.044	0.044	0.000	0.000	0.000	0.000
326	A	324	TYR	0	0.010	-0.020	35.804	0.006	0.006	0.000	0.000	0.000	0.000
327	A	325	THR	0	0.006	0.003	39.021	0.002	0.002	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.831	-0.910	40.848	0.043	0.043	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.011	0.005	42.100	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	SER	0	-0.036	-0.018	45.754	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	329	PHE	0	0.013	0.008	48.020	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	330	MET	0	-0.042	-0.009	51.611	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.024	-0.002	54.860	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	332	TRP	0	0.019	-0.009	57.594	0.000	0.000	0.000	0.000	0.000	0.000
335	A	333	CYS	0	-0.012	0.009	61.115	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	LYS	1	0.859	0.917	64.280	-0.013	-0.013	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.857	-0.926	68.004	0.013	0.013	0.000	0.000	0.000	0.000
338	A	336	GLY	0	0.016	0.021	68.012	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	HIS	1	0.813	0.933	66.075	-0.014	-0.014	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.035	0.006	59.635	0.001	0.001	0.000	0.000	0.000	0.000
341	A	339	GLU	-1	-0.917	-0.961	62.493	0.013	0.013	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.006	-0.029	57.440	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	341	PHE	0	0.065	0.010	53.295	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.015	0.021	52.026	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	343	PRO	0	0.036	0.021	47.280	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.893	0.933	49.329	-0.035	-0.035	0.000	0.000	0.000	0.000
347	A	345	LEU	0	-0.065	-0.019	48.007	0.002	0.002	0.000	0.000	0.000	0.000
348	A	346	GLN	-1	-0.888	-0.927	45.129	0.034	0.034	0.000	0.000	0.000	0.000
349	A	403	HOH	0	-0.037	-0.037	17.885	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	407	HOH	0	-0.044	-0.037	27.890	0.001	0.001	0.000	0.000	0.000	0.000
351	A	408	HOH	0	-0.023	-0.014	22.591	0.006	0.006	0.000	0.000	0.000	0.000
352	A	409	HOH	0	-0.035	-0.029	17.271	0.007	0.007	0.000	0.000	0.000	0.000
353	A	410	HOH	0	-0.054	-0.041	27.821	0.004	0.004	0.000	0.000	0.000	0.000
354	A	412	HOH	0	-0.029	-0.024	11.336	-0.049	-0.049	0.000	0.000	0.000	0.000
355	A	414	HOH	0	-0.024	-0.023	24.044	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	415	HOH	0	-0.025	-0.020	36.520	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	416	HOH	0	-0.042	-0.055	60.163	0.000	0.000	0.000	0.000	0.000	0.000
358	A	417	HOH	0	-0.020	-0.020	36.516	0.003	0.003	0.000	0.000	0.000	0.000
359	A	418	HOH	0	-0.045	-0.028	58.059	0.000	0.000	0.000	0.000	0.000	0.000
360	A	419	HOH	0	0.005	-0.013	40.266	0.001	0.001	0.000	0.000	0.000	0.000
361	A	423	HOH	0	0.005	-0.010	24.915	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	425	HOH	0	-0.034	-0.027	41.875	0.001	0.001	0.000	0.000	0.000	0.000
363	A	426	HOH	0	-0.029	-0.043	44.464	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	427	HOH	0	-0.029	-0.019	28.073	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	429	HOH	0	0.022	-0.006	32.977	0.003	0.003	0.000	0.000	0.000	0.000
366	A	430	HOH	0	0.013	-0.003	24.209	0.003	0.003	0.000	0.000	0.000	0.000
367	A	431	HOH	0	-0.031	-0.035	30.323	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	432	HOH	0	0.022	-0.006	34.652	0.002	0.002	0.000	0.000	0.000	0.000
369	A	433	HOH	0	-0.030	-0.031	9.231	0.075	0.075	0.000	0.000	0.000	0.000
370	A	434	HOH	0	-0.013	-0.023	31.902	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	436	HOH	0	0.004	-0.012	23.418	0.006	0.006	0.000	0.000	0.000	0.000
372	A	437	HOH	0	-0.040	-0.052	32.198	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	438	HOH	0	-0.002	-0.015	23.087	-0.004	-0.004	0.000	0.000	0.000	0.000
374	A	439	HOH	0	0.008	-0.016	17.599	0.015	0.015	0.000	0.000	0.000	0.000
375	A	440	HOH	0	-0.061	-0.061	15.524	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	441	HOH	0	-0.014	-0.007	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	442	HOH	0	-0.021	-0.028	13.008	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	443	HOH	0	-0.051	-0.046	11.978	0.038	0.038	0.000	0.000	0.000	0.000
379	A	445	HOH	0	-0.051	-0.054	22.640	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	446	HOH	0	0.017	0.004	41.305	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	447	HOH	0	-0.019	-0.022	27.017	0.001	0.001	0.000	0.000	0.000	0.000
382	A	448	HOH	0	-0.024	-0.023	18.570	-0.012	-0.012	0.000	0.000	0.000	0.000
383	A	452	HOH	0	-0.043	-0.034	24.809	0.001	0.001	0.000	0.000	0.000	0.000
384	A	453	HOH	0	-0.007	-0.014	28.640	0.002	0.002	0.000	0.000	0.000	0.000
385	A	454	HOH	0	-0.032	-0.032	38.438	0.000	0.000	0.000	0.000	0.000	0.000
386	A	456	HOH	0	-0.027	-0.026	19.017	0.010	0.010	0.000	0.000	0.000	0.000
387	A	457	HOH	0	0.044	0.012	36.003	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	458	HOH	0	-0.052	-0.055	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	460	HOH	0	-0.016	-0.015	25.237	-0.005	-0.005	0.000	0.000	0.000	0.000
390	A	461	HOH	0	0.000	-0.015	26.570	0.001	0.001	0.000	0.000	0.000	0.000
391	A	462	HOH	0	0.009	-0.001	24.745	-0.007	-0.007	0.000	0.000	0.000	0.000
392	A	464	HOH	0	-0.008	-0.006	30.871	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	465	HOH	0	-0.017	-0.019	53.915	0.000	0.000	0.000	0.000	0.000	0.000
394	A	467	HOH	0	-0.034	-0.035	8.280	-0.041	-0.041	0.000	0.000	0.000	0.000
395	A	470	HOH	0	-0.020	-0.030	29.520	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	472	HOH	0	-0.029	-0.034	24.694	0.002	0.002	0.000	0.000	0.000	0.000
397	A	473	HOH	0	-0.018	-0.026	7.822	0.196	0.196	0.000	0.000	0.000	0.000
398	A	474	HOH	0	-0.056	-0.051	34.893	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	476	HOH	0	-0.019	-0.020	19.070	-0.016	-0.016	0.000	0.000	0.000	0.000
400	A	479	HOH	0	-0.027	-0.028	15.623	0.048	0.048	0.000	0.000	0.000	0.000
401	A	480	HOH	0	-0.020	-0.022	23.717	0.000	0.000	0.000	0.000	0.000	0.000
402	A	481	HOH	0	-0.051	-0.036	22.349	0.011	0.011	0.000	0.000	0.000	0.000
403	A	485	HOH	0	0.021	0.011	54.700	0.000	0.000	0.000	0.000	0.000	0.000
404	A	487	HOH	0	0.008	-0.012	50.999	0.000	0.000	0.000	0.000	0.000	0.000
405	A	488	HOH	0	-0.040	-0.033	34.202	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	489	HOH	0	-0.031	-0.035	24.177	0.009	0.009	0.000	0.000	0.000	0.000
407	A	490	HOH	0	-0.015	-0.025	27.803	0.004	0.004	0.000	0.000	0.000	0.000
408	A	492	HOH	0	-0.007	-0.003	36.558	0.003	0.003	0.000	0.000	0.000	0.000
409	A	494	HOH	0	-0.030	-0.025	40.983	0.001	0.001	0.000	0.000	0.000	0.000
410	A	499	HOH	0	-0.012	-0.016	38.250	0.000	0.000	0.000	0.000	0.000	0.000
411	A	502	HOH	0	-0.027	-0.029	16.398	-0.006	-0.006	0.000	0.000	0.000	0.000
412	A	505	HOH	0	-0.021	-0.019	37.759	0.001	0.001	0.000	0.000	0.000	0.000
413	A	506	HOH	0	-0.001	-0.011	20.519	-0.005	-0.005	0.000	0.000	0.000	0.000
414	A	507	HOH	0	-0.004	0.000	18.305	0.008	0.008	0.000	0.000	0.000	0.000
415	A	510	HOH	0	-0.033	-0.027	24.192	0.002	0.002	0.000	0.000	0.000	0.000
416	A	511	HOH	0	-0.005	-0.006	27.167	0.001	0.001	0.000	0.000	0.000	0.000
417	A	512	HOH	0	0.001	-0.009	17.488	-0.016	-0.016	0.000	0.000	0.000	0.000
418	A	513	HOH	0	-0.026	-0.035	4.174	0.211	0.244	0.000	-0.004	-0.028	0.000
419	A	514	HOH	0	-0.010	-0.020	39.736	0.000	0.000	0.000	0.000	0.000	0.000
420	A	517	HOH	0	-0.039	-0.033	23.933	0.009	0.009	0.000	0.000	0.000	0.000
421	A	518	HOH	0	-0.022	-0.033	32.890	0.003	0.003	0.000	0.000	0.000	0.000
422	A	520	HOH	0	-0.068	-0.049	31.601	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	521	HOH	0	0.003	-0.010	36.370	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	522	HOH	0	-0.019	-0.017	25.498	0.000	0.000	0.000	0.000	0.000	0.000
425	A	523	HOH	0	-0.027	-0.034	46.469	0.000	0.000	0.000	0.000	0.000	0.000
426	A	524	HOH	0	-0.024	-0.034	35.126	0.001	0.001	0.000	0.000	0.000	0.000
427	A	525	HOH	0	-0.012	-0.019	36.616	0.000	0.000	0.000	0.000	0.000	0.000
428	A	527	HOH	0	-0.005	-0.015	21.968	0.005	0.005	0.000	0.000	0.000	0.000
429	A	528	HOH	0	-0.003	-0.003	48.660	0.000	0.000	0.000	0.000	0.000	0.000
430	A	530	HOH	0	-0.043	-0.038	11.028	-0.043	-0.043	0.000	0.000	0.000	0.000
431	A	531	HOH	0	0.055	0.039	15.641	-0.014	-0.014	0.000	0.000	0.000	0.000
432	A	533	HOH	0	-0.021	-0.023	36.031	0.000	0.000	0.000	0.000	0.000	0.000
433	A	537	HOH	0	0.008	0.000	39.023	0.000	0.000	0.000	0.000	0.000	0.000
434	A	538	HOH	0	-0.019	-0.032	26.176	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	539	HOH	0	-0.005	-0.012	27.999	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	540	HOH	0	-0.024	-0.018	36.284	0.001	0.001	0.000	0.000	0.000	0.000
437	A	541	HOH	0	-0.023	-0.024	59.779	0.000	0.000	0.000	0.000	0.000	0.000
438	A	543	HOH	0	0.011	-0.002	22.403	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	544	HOH	0	0.025	0.002	38.845	0.001	0.001	0.000	0.000	0.000	0.000
440	A	545	HOH	0	-0.016	-0.032	40.038	0.001	0.001	0.000	0.000	0.000	0.000
441	A	546	HOH	0	-0.004	0.005	41.268	0.000	0.000	0.000	0.000	0.000	0.000
442	A	548	HOH	0	-0.026	-0.019	21.996	0.004	0.004	0.000	0.000	0.000	0.000
443	A	549	HOH	0	-0.038	-0.034	23.990	0.004	0.004	0.000	0.000	0.000	0.000
444	A	551	HOH	0	-0.039	-0.034	22.407	0.006	0.006	0.000	0.000	0.000	0.000
445	A	554	HOH	0	-0.037	-0.029	33.205	0.001	0.001	0.000	0.000	0.000	0.000
446	A	555	HOH	0	-0.006	-0.011	10.508	-0.079	-0.079	0.000	0.000	0.000	0.000
447	A	556	HOH	0	0.014	0.002	26.931	-0.004	-0.004	0.000	0.000	0.000	0.000
448	A	559	HOH	0	-0.019	-0.017	26.734	0.003	0.003	0.000	0.000	0.000	0.000
449	A	563	HOH	0	-0.005	-0.013	20.881	-0.011	-0.011	0.000	0.000	0.000	0.000
450	A	564	HOH	0	0.003	-0.010	37.969	-0.002	-0.002	0.000	0.000	0.000	0.000
451	A	568	HOH	0	-0.005	-0.001	34.811	0.001	0.001	0.000	0.000	0.000	0.000
452	A	571	HOH	0	-0.003	0.001	25.113	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	576	HOH	0	0.010	0.004	21.661	0.003	0.003	0.000	0.000	0.000	0.000
454	A	578	HOH	0	-0.031	-0.029	32.737	-0.004	-0.004	0.000	0.000	0.000	0.000
455	A	579	HOH	0	-0.051	-0.041	19.846	-0.010	-0.010	0.000	0.000	0.000	0.000
456	A	581	HOH	0	0.012	0.000	17.435	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	582	HOH	0	-0.054	-0.043	19.924	-0.011	-0.011	0.000	0.000	0.000	0.000
458	A	583	HOH	0	0.028	0.028	6.757	0.084	0.084	0.000	0.000	0.000	0.000
459	A	589	HOH	0	0.007	-0.002	39.037	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	591	HOH	0	0.010	0.000	39.487	0.001	0.001	0.000	0.000	0.000	0.000
461	A	593	HOH	0	-0.004	-0.007	62.507	0.000	0.000	0.000	0.000	0.000	0.000
462	A	598	HOH	0	-0.011	-0.009	26.295	0.002	0.002	0.000	0.000	0.000	0.000
463	A	599	HOH	0	0.007	-0.001	29.365	0.003	0.003	0.000	0.000	0.000	0.000
464	A	601	HOH	0	-0.008	-0.013	52.777	0.000	0.000	0.000	0.000	0.000	0.000
465	A	613	HOH	0	0.010	-0.001	39.933	0.001	0.001	0.000	0.000	0.000	0.000
466	A	614	HOH	0	-0.037	-0.042	24.045	0.004	0.004	0.000	0.000	0.000	0.000
467	A	615	HOH	0	-0.030	-0.027	37.960	0.000	0.000	0.000	0.000	0.000	0.000
468	A	623	HOH	0	0.008	0.010	32.922	0.001	0.001	0.000	0.000	0.000	0.000
469	A	627	HOH	0	-0.007	-0.013	41.875	0.001	0.001	0.000	0.000	0.000	0.000
470	A	629	HOH	0	-0.022	-0.025	26.896	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	631	HOH	0	0.013	-0.007	44.242	0.001	0.001	0.000	0.000	0.000	0.000
472	A	638	HOH	0	-0.018	-0.014	41.004	0.001	0.001	0.000	0.000	0.000	0.000
473	A	643	HOH	0	0.006	-0.006	11.257	0.002	0.002	0.000	0.000	0.000	0.000
474	A	649	HOH	0	-0.014	-0.018	25.591	0.004	0.004	0.000	0.000	0.000	0.000
475	A	661	HOH	0	-0.023	-0.027	29.983	-0.002	-0.002	0.000	0.000	0.000	0.000
476	A	670	HOH	0	-0.015	-0.025	20.708	0.007	0.007	0.000	0.000	0.000	0.000
477	A	681	HOH	0	-0.023	-0.024	10.357	-0.036	-0.036	0.000	0.000	0.000	0.000
478	A	692	HOH	0	0.005	0.000	13.647	0.074	0.074	0.000	0.000	0.000	0.000

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