FMO DATABASE

FMODB ID: VR271

Calculation Name: 5SA4-A-Xray89

Preferred Name:

Target Type:

Ligand Name: n-(5-methyl-1h-pyrazol-3-yl)acetamide

ligand 3-letter code: K3A

PDB ID: 5SA4

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:

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	460
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-5884102.895365
FMO2-HF: Nuclear repulsion	5739054.049154
FMO2-HF: Total energy	-145048.846211
FMO2-MP2: Total energy	-145470.417033

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.
-2.929	-1.552	-0.016	-0.578	-0.782	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 : -0.034 / q_NPA : -0.031

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	0.036	-0.004	3.830	-0.755	0.538	-0.016	-0.557	-0.719	0.002
4	A	2	LEU	0	0.029	0.020	6.343	0.141	0.141	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.742	-0.849	8.288	-0.703	-0.703	0.000	0.000	0.000	0.000
6	A	4	ASN	0	-0.038	-0.019	5.652	0.170	0.170	0.000	0.000	0.000	0.000
7	A	5	VAL	0	-0.031	-0.013	7.720	0.259	0.259	0.000	0.000	0.000	0.000
8	A	6	ALA	0	0.031	0.009	10.389	0.120	0.120	0.000	0.000	0.000	0.000
9	A	7	PHE	0	0.012	0.026	9.879	0.088	0.088	0.000	0.000	0.000	0.000
10	A	8	ASN	0	-0.034	-0.021	8.539	0.296	0.296	0.000	0.000	0.000	0.000
11	A	9	VAL	0	-0.016	-0.002	12.419	0.093	0.093	0.000	0.000	0.000	0.000
12	A	10	VAL	0	-0.005	0.002	15.373	0.050	0.050	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.036	-0.022	13.985	0.082	0.082	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.851	0.923	13.922	0.344	0.344	0.000	0.000	0.000	0.000
15	A	13	GLY	0	0.061	0.062	16.503	0.049	0.049	0.000	0.000	0.000	0.000
16	A	14	HIS	1	0.783	0.901	15.415	0.184	0.184	0.000	0.000	0.000	0.000
17	A	15	PHE	0	0.032	0.005	6.520	0.018	0.018	0.000	0.000	0.000	0.000
18	A	16	ASP	-1	-0.844	-0.916	11.341	-0.115	-0.115	0.000	0.000	0.000	0.000
19	A	17	GLY	0	0.008	0.008	7.519	0.054	0.054	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.058	-0.015	7.657	-0.161	-0.161	0.000	0.000	0.000	0.000
21	A	19	GLN	0	0.015	0.008	5.384	-0.183	-0.183	0.000	0.000	0.000	0.000
22	A	20	GLY	0	0.030	0.019	6.421	0.378	0.378	0.000	0.000	0.000	0.000
23	A	21	GLU	-1	-0.849	-0.889	5.434	-2.711	-2.711	0.000	0.000	0.000	0.000
24	A	22	VAL	0	0.007	0.019	9.560	0.134	0.134	0.000	0.000	0.000	0.000
25	A	23	PRO	0	-0.004	-0.006	12.570	-0.033	-0.033	0.000	0.000	0.000	0.000
26	A	24	VAL	0	-0.003	0.004	13.102	0.033	0.033	0.000	0.000	0.000	0.000
27	A	25	SER	0	-0.026	-0.008	15.524	0.011	0.011	0.000	0.000	0.000	0.000
28	A	26	ILE	0	0.013	0.005	15.606	0.004	0.004	0.000	0.000	0.000	0.000
29	A	27	ILE	0	-0.020	-0.010	19.430	0.012	0.012	0.000	0.000	0.000	0.000
30	A	28	ASN	0	0.012	0.011	23.203	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	ASN	0	0.091	0.039	23.053	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	30	THR	0	0.016	0.028	22.682	0.009	0.009	0.000	0.000	0.000	0.000
33	A	31	VAL	0	-0.026	-0.001	16.291	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	32	TYR	0	0.016	0.009	19.294	0.010	0.010	0.000	0.000	0.000	0.000
35	A	33	THR	0	0.003	-0.002	16.414	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	34	LYS	1	0.837	0.914	18.261	0.251	0.251	0.000	0.000	0.000	0.000
37	A	35	VAL	0	0.007	0.007	19.453	-0.034	-0.034	0.000	0.000	0.000	0.000
38	A	36	ASP	-1	-0.903	-0.951	22.095	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	37	GLY	0	-0.037	-0.019	23.346	0.017	0.017	0.000	0.000	0.000	0.000
40	A	38	VAL	0	-0.010	-0.004	24.992	0.010	0.010	0.000	0.000	0.000	0.000
41	A	39	ASP	-1	-0.789	-0.827	22.077	-0.220	-0.220	0.000	0.000	0.000	0.000
42	A	40	VAL	0	0.018	0.024	22.281	0.021	0.021	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.898	-0.967	21.705	-0.135	-0.135	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.063	-0.027	16.830	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	43	PHE	0	0.004	-0.009	19.486	0.009	0.009	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.780	-0.863	21.429	-0.058	-0.058	0.000	0.000	0.000	0.000
47	A	45	ASN	0	-0.029	0.004	21.610	0.018	0.018	0.000	0.000	0.000	0.000
48	A	46	LYS	1	0.814	0.901	23.416	0.041	0.041	0.000	0.000	0.000	0.000
49	A	47	THR	0	-0.021	-0.013	22.295	0.016	0.016	0.000	0.000	0.000	0.000
50	A	48	THR	0	0.023	0.009	25.017	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	49	LEU	0	0.016	0.028	19.138	0.010	0.010	0.000	0.000	0.000	0.000
52	A	50	PRO	0	0.032	0.024	17.891	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	51	VAL	0	0.032	0.016	18.694	0.003	0.003	0.000	0.000	0.000	0.000
54	A	52	ASN	0	0.018	0.002	13.029	0.008	0.008	0.000	0.000	0.000	0.000
55	A	53	VAL	0	-0.007	0.000	14.315	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	54	ALA	0	0.003	0.002	15.413	0.018	0.018	0.000	0.000	0.000	0.000
57	A	55	PHE	0	0.035	0.023	13.726	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	56	GLU	-1	-0.725	-0.813	9.783	0.236	0.236	0.000	0.000	0.000	0.000
59	A	57	LEU	0	-0.024	-0.019	13.562	0.029	0.029	0.000	0.000	0.000	0.000
60	A	58	TRP	0	0.076	0.044	16.041	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	59	ALA	0	-0.003	0.008	13.584	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	60	LYS	1	0.770	0.857	8.037	-0.486	-0.486	0.000	0.000	0.000	0.000
63	A	61	ARG	1	0.852	0.942	14.348	0.126	0.126	0.000	0.000	0.000	0.000
64	A	62	ASN	0	0.014	0.023	17.695	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.015	0.021	18.590	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.888	0.957	19.876	-0.123	-0.123	0.000	0.000	0.000	0.000
67	A	65	PRO	0	0.013	0.012	23.447	0.003	0.003	0.000	0.000	0.000	0.000
68	A	66	VAL	0	-0.010	0.010	23.459	0.013	0.013	0.000	0.000	0.000	0.000
69	A	67	PRO	0	0.017	0.012	26.776	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.697	-0.752	28.681	0.026	0.026	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.019	0.001	27.710	0.006	0.006	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.811	0.921	30.277	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	71	ILE	0	-0.029	-0.004	32.654	0.003	0.003	0.000	0.000	0.000	0.000
74	A	72	LEU	0	-0.016	-0.010	26.775	0.005	0.005	0.000	0.000	0.000	0.000
75	A	73	ASN	0	0.009	0.002	30.876	0.014	0.014	0.000	0.000	0.000	0.000
76	A	74	ASN	0	-0.044	-0.006	32.705	0.002	0.002	0.000	0.000	0.000	0.000
77	A	75	LEU	0	-0.043	-0.007	32.816	0.001	0.001	0.000	0.000	0.000	0.000
78	A	76	GLY	0	0.009	0.016	33.097	0.006	0.006	0.000	0.000	0.000	0.000
79	A	77	VAL	0	-0.031	-0.018	26.730	0.009	0.009	0.000	0.000	0.000	0.000
80	A	78	ASP	-1	-0.760	-0.830	27.103	0.125	0.125	0.000	0.000	0.000	0.000
81	A	79	ILE	0	-0.033	-0.003	20.390	0.005	0.005	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.025	0.029	20.623	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	81	ALA	0	0.011	0.013	19.557	0.038	0.038	0.000	0.000	0.000	0.000
84	A	82	ASN	0	-0.060	-0.028	14.103	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	83	THR	0	-0.014	-0.012	15.779	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	84	VAL	0	0.052	0.039	15.994	0.024	0.024	0.000	0.000	0.000	0.000
87	A	85	ILE	0	-0.019	0.000	18.698	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	86	TRP	0	-0.007	-0.015	20.001	0.007	0.007	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.731	-0.831	22.970	0.036	0.036	0.000	0.000	0.000	0.000
90	A	88	TYR	0	0.019	-0.010	23.147	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.825	0.929	27.915	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	90	ARG	1	0.851	0.908	26.561	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.814	-0.837	26.371	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	92	ALA	0	0.044	0.009	23.822	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.004	0.014	20.264	0.001	0.001	0.000	0.000	0.000	0.000
96	A	94	ALA	0	-0.005	0.006	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	95	HIS	0	-0.046	-0.010	22.664	0.014	0.014	0.000	0.000	0.000	0.000
98	A	96	ILE	0	0.019	0.006	22.366	0.004	0.004	0.000	0.000	0.000	0.000
99	A	97	SER	0	0.036	0.040	19.731	0.012	0.012	0.000	0.000	0.000	0.000
100	A	98	THR	0	-0.003	-0.008	15.312	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	99	ILE	0	-0.011	-0.009	16.736	0.017	0.017	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.003	-0.010	12.604	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	101	VAL	0	-0.080	-0.027	12.056	0.059	0.059	0.000	0.000	0.000	0.000
104	A	102	CYS	0	0.000	0.004	10.558	0.078	0.078	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.048	-0.043	8.686	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	104	MET	0	0.006	-0.002	10.820	-0.051	-0.051	0.000	0.000	0.000	0.000
107	A	105	THR	0	0.070	0.021	13.792	-0.039	-0.039	0.000	0.000	0.000	0.000
108	A	106	ASP	-1	-0.806	-0.834	12.766	0.744	0.744	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.035	0.025	15.550	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.005	0.000	17.096	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	109	LYS	1	0.799	0.885	10.147	-1.015	-1.015	0.000	0.000	0.000	0.000
112	A	110	LYS	1	0.962	0.965	14.570	-0.548	-0.548	0.000	0.000	0.000	0.000
113	A	111	PRO	0	0.056	0.026	17.485	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	112	THR	0	-0.005	-0.007	20.803	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	113	GLU	-1	-0.834	-0.902	17.248	0.528	0.528	0.000	0.000	0.000	0.000
116	A	114	THR	0	0.038	0.001	22.011	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	115	ILE	0	0.003	0.018	20.812	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.019	0.014	21.548	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	117	ALA	0	0.000	0.025	24.427	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	118	PRO	0	-0.017	-0.017	27.424	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	119	LEU	0	0.015	0.022	24.363	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	120	THR	0	0.014	0.005	27.821	0.005	0.005	0.000	0.000	0.000	0.000
123	A	121	VAL	0	-0.038	-0.016	22.817	0.003	0.003	0.000	0.000	0.000	0.000
124	A	122	PHE	0	0.027	0.007	23.170	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	123	PHE	0	0.007	-0.016	22.916	0.025	0.025	0.000	0.000	0.000	0.000
126	A	124	ASP	-1	-0.725	-0.857	22.331	0.090	0.090	0.000	0.000	0.000	0.000
127	A	125	GLY	0	0.007	-0.006	23.488	0.011	0.011	0.000	0.000	0.000	0.000
128	A	126	ARG	1	0.709	0.821	24.072	-0.077	-0.077	0.000	0.000	0.000	0.000
129	A	127	VAL	0	-0.034	-0.004	18.441	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	128	ASP	-1	-0.842	-0.893	20.086	0.144	0.144	0.000	0.000	0.000	0.000
131	A	129	GLY	0	-0.003	0.003	20.454	0.030	0.030	0.000	0.000	0.000	0.000
132	A	130	GLN	0	0.036	0.013	19.030	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	131	VAL	0	0.028	0.019	23.428	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	132	ASP	-1	-0.904	-0.941	25.545	0.148	0.148	0.000	0.000	0.000	0.000
135	A	133	LEU	0	0.000	0.009	20.332	0.002	0.002	0.000	0.000	0.000	0.000
136	A	134	PHE	0	0.028	0.032	24.921	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	135	ARG	1	0.843	0.920	27.717	-0.118	-0.118	0.000	0.000	0.000	0.000
138	A	136	ASN	0	-0.065	-0.060	26.672	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	137	ALA	0	-0.004	0.033	26.484	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	ARG	1	0.826	0.901	28.091	-0.137	-0.137	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.014	0.002	29.438	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	140	GLY	0	0.046	0.020	28.472	0.017	0.017	0.000	0.000	0.000	0.000
143	A	141	VAL	0	0.003	0.009	28.381	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	142	LEU	0	-0.048	-0.013	27.213	0.012	0.012	0.000	0.000	0.000	0.000
145	A	143	ILE	0	0.019	0.023	26.485	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	144	THR	0	-0.037	-0.051	28.198	0.009	0.009	0.000	0.000	0.000	0.000
147	A	145	GLU	-1	-0.718	-0.831	28.689	0.045	0.045	0.000	0.000	0.000	0.000
148	A	146	GLY	0	0.037	0.023	31.620	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	147	SER	0	0.023	0.046	33.881	0.006	0.006	0.000	0.000	0.000	0.000
150	A	148	VAL	0	0.034	0.034	31.713	0.004	0.004	0.000	0.000	0.000	0.000
151	A	149	LYS	1	0.982	0.982	33.148	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.018	0.003	36.590	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	LEU	0	-0.022	0.002	33.187	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	GLN	0	0.040	0.021	37.518	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	153	PRO	0	0.001	0.021	37.260	0.004	0.004	0.000	0.000	0.000	0.000
156	A	154	SER	0	0.061	0.040	37.323	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	155	VAL	0	-0.007	0.000	37.182	0.003	0.003	0.000	0.000	0.000	0.000
158	A	156	GLY	0	0.027	0.012	36.077	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	PRO	0	0.026	0.038	35.183	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	158	LYS	1	0.997	0.987	36.242	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	159	GLN	0	-0.022	0.007	35.217	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	160	ALA	0	-0.022	0.004	29.896	0.006	0.006	0.000	0.000	0.000	0.000
163	A	161	SER	0	-0.004	-0.009	27.723	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	162	LEU	0	-0.005	-0.013	25.365	0.008	0.008	0.000	0.000	0.000	0.000
165	A	163	ASN	0	-0.030	-0.017	22.862	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	164	GLY	0	0.045	0.027	25.535	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	165	VAL	0	-0.008	0.011	28.323	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	166	THR	0	-0.045	-0.030	30.946	0.004	0.004	0.000	0.000	0.000	0.000
169	A	167	LEU	0	-0.012	-0.002	31.007	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.005	-0.013	34.194	0.006	0.006	0.000	0.000	0.000	0.000
171	A	169	GLY	0	-0.025	-0.020	33.617	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	170	GLU	-1	-0.933	-0.955	34.424	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	171	ALA	0	-0.011	-0.017	32.132	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	VAL	0	-0.037	-0.017	28.061	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	LYS	1	0.893	0.950	30.486	-0.041	-0.041	0.000	0.000	0.000	0.000
176	A	174	THR	0	0.030	0.000	30.355	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	GLN	0	-0.046	-0.003	32.336	0.001	0.001	0.000	0.000	0.000	0.000
178	A	176	PHE	0	-0.088	-0.044	28.770	0.002	0.002	0.000	0.000	0.000	0.000
179	A	177	ASN	0	-0.045	-0.018	33.164	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	178	TYR	0	-0.002	-0.025	31.872	0.009	0.009	0.000	0.000	0.000	0.000
181	A	179	TYR	0	-0.011	0.000	32.063	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	180	LYS	1	0.888	0.929	32.544	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.778	0.917	30.945	-0.141	-0.141	0.000	0.000	0.000	0.000
184	A	182	VAL	0	0.047	0.033	33.335	0.005	0.005	0.000	0.000	0.000	0.000
185	A	183	ASP	-1	-0.830	-0.908	34.555	0.107	0.107	0.000	0.000	0.000	0.000
186	A	184	GLY	0	-0.044	-0.028	33.878	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	185	VAL	0	-0.063	-0.028	34.876	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	186	VAL	0	-0.026	-0.019	35.295	0.001	0.001	0.000	0.000	0.000	0.000
189	A	187	GLN	0	0.032	0.005	37.191	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	188	GLN	0	-0.025	0.003	38.748	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	LEU	0	-0.033	-0.021	35.829	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	PRO	0	-0.009	0.005	40.443	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	191	GLU	-1	-0.864	-0.907	42.761	0.041	0.041	0.000	0.000	0.000	0.000
194	A	192	THR	0	-0.078	-0.059	40.834	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.009	-0.002	44.345	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	PHE	0	-0.001	-0.004	38.349	0.003	0.003	0.000	0.000	0.000	0.000
197	A	195	THR	0	-0.027	-0.021	40.044	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	196	GLN	0	-0.050	-0.025	40.369	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.038	-0.041	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.702	0.839	38.409	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	199	ASN	0	-0.003	-0.005	37.192	0.003	0.003	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.028	0.009	41.320	0.000	0.000	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.013	-0.009	42.397	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	202	GLU	-1	-0.877	-0.927	38.575	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	203	PHE	0	-0.006	0.002	43.262	0.001	0.001	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.882	0.947	41.211	0.009	0.009	0.000	0.000	0.000	0.000
207	A	205	PRO	0	0.006	0.011	46.226	0.002	0.002	0.000	0.000	0.000	0.000
208	A	206	ARG	1	0.825	0.882	39.973	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.020	-0.046	47.737	0.001	0.001	0.000	0.000	0.000	0.000
210	A	208	GLN	0	-0.001	-0.008	51.236	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	MET	0	0.006	0.024	54.374	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	GLU	-1	-0.692	-0.824	48.701	0.008	0.008	0.000	0.000	0.000	0.000
213	A	211	ILE	0	-0.022	-0.013	52.164	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	212	ASP	-1	-0.760	-0.851	54.253	0.002	0.002	0.000	0.000	0.000	0.000
215	A	213	PHE	0	-0.025	-0.004	53.976	0.000	0.000	0.000	0.000	0.000	0.000
216	A	214	LEU	0	-0.004	-0.014	50.581	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	215	GLU	-1	-0.959	-0.966	55.285	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	216	LEU	0	-0.055	-0.008	58.181	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ALA	0	-0.030	-0.026	60.360	0.000	0.000	0.000	0.000	0.000	0.000
220	A	218	MET	0	-0.002	-0.013	61.661	0.001	0.001	0.000	0.000	0.000	0.000
221	A	219	ASP	-1	-0.902	-0.964	62.639	0.004	0.004	0.000	0.000	0.000	0.000
222	A	220	GLU	-1	-0.821	-0.898	64.291	0.001	0.001	0.000	0.000	0.000	0.000
223	A	221	PHE	0	-0.031	-0.011	57.280	0.001	0.001	0.000	0.000	0.000	0.000
224	A	222	ILE	0	0.006	-0.013	62.048	0.001	0.001	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.929	-0.936	63.600	0.004	0.004	0.000	0.000	0.000	0.000
226	A	224	ARG	1	0.890	0.944	61.328	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	225	TYR	0	-0.090	-0.077	58.991	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	LYS	1	0.833	0.916	62.491	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	227	LEU	0	-0.031	-0.005	59.085	0.001	0.001	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.801	-0.908	63.357	0.008	0.008	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.021	-0.008	66.334	0.001	0.001	0.000	0.000	0.000	0.000
232	A	230	TYR	0	0.016	-0.017	60.713	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	ALA	0	0.026	0.022	60.553	0.001	0.001	0.000	0.000	0.000	0.000
234	A	232	PHE	0	0.053	0.011	56.072	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	GLU	-1	-0.841	-0.930	58.866	0.007	0.007	0.000	0.000	0.000	0.000
236	A	234	HIS	0	-0.030	-0.007	59.592	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	235	ILE	0	-0.016	-0.015	54.847	0.000	0.000	0.000	0.000	0.000	0.000
238	A	236	VAL	0	-0.067	-0.029	53.557	0.000	0.000	0.000	0.000	0.000	0.000
239	A	237	TYR	0	0.036	-0.001	54.723	0.000	0.000	0.000	0.000	0.000	0.000
240	A	238	GLY	0	-0.007	0.026	56.714	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	239	ASP	-1	-0.804	-0.876	57.463	0.004	0.004	0.000	0.000	0.000	0.000
242	A	240	PHE	0	0.012	0.001	55.092	0.000	0.000	0.000	0.000	0.000	0.000
243	A	241	SER	0	-0.059	-0.051	60.306	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	242	HIS	0	-0.015	-0.005	62.664	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	243	SER	0	-0.001	0.006	61.042	0.000	0.000	0.000	0.000	0.000	0.000
246	A	244	GLN	0	0.045	0.040	56.968	0.000	0.000	0.000	0.000	0.000	0.000
247	A	245	LEU	0	0.021	0.030	53.880	0.000	0.000	0.000	0.000	0.000	0.000
248	A	246	GLY	0	-0.013	-0.003	56.826	0.001	0.001	0.000	0.000	0.000	0.000
249	A	247	GLY	0	0.002	-0.010	55.851	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	248	LEU	0	0.026	0.025	51.864	0.000	0.000	0.000	0.000	0.000	0.000
251	A	249	HIS	0	-0.023	-0.028	50.348	0.000	0.000	0.000	0.000	0.000	0.000
252	A	250	LEU	0	0.004	0.007	48.901	0.002	0.002	0.000	0.000	0.000	0.000
253	A	251	LEU	0	-0.025	-0.010	43.322	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	252	ILE	0	0.009	0.002	47.479	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	253	GLY	0	0.038	0.022	49.818	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	254	LEU	0	-0.017	-0.003	47.400	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	255	ALA	0	-0.002	-0.018	47.903	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	256	LYS	1	0.827	0.907	49.597	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	257	ARG	1	0.882	0.942	53.074	0.001	0.001	0.000	0.000	0.000	0.000
260	A	258	PHE	0	-0.020	-0.018	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	259	LYS	1	0.801	0.921	49.008	0.007	0.007	0.000	0.000	0.000	0.000
262	A	260	GLU	-1	-0.873	-0.925	52.959	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	261	SER	0	-0.036	-0.024	55.264	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	262	PRO	0	-0.032	-0.007	51.296	0.001	0.001	0.000	0.000	0.000	0.000
265	A	263	PHE	0	-0.027	-0.042	48.361	0.001	0.001	0.000	0.000	0.000	0.000
266	A	264	GLU	-1	-0.915	-0.940	45.863	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	265	LEU	0	-0.027	-0.011	44.852	0.002	0.002	0.000	0.000	0.000	0.000
268	A	266	GLU	-1	-0.888	-0.941	43.227	0.001	0.001	0.000	0.000	0.000	0.000
269	A	267	ASP	-1	-0.749	-0.831	38.787	0.014	0.014	0.000	0.000	0.000	0.000
270	A	268	PHE	0	0.022	0.006	39.767	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	ILE	0	-0.060	-0.025	37.300	0.002	0.002	0.000	0.000	0.000	0.000
272	A	270	PRO	0	-0.004	0.006	34.783	0.002	0.002	0.000	0.000	0.000	0.000
273	A	271	MET	0	-0.006	-0.007	33.362	0.002	0.002	0.000	0.000	0.000	0.000
274	A	272	ASP	-1	-0.728	-0.820	32.570	0.027	0.027	0.000	0.000	0.000	0.000
275	A	273	SER	0	-0.012	-0.013	34.476	0.006	0.006	0.000	0.000	0.000	0.000
276	A	274	THR	0	0.001	0.007	37.429	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	275	VAL	0	0.012	0.014	40.114	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	276	LYS	1	0.763	0.910	37.494	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	277	ASN	0	0.019	0.001	42.333	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	TYR	0	0.029	0.023	41.472	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	279	PHE	0	0.085	0.063	45.703	0.001	0.001	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.049	-0.011	47.921	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	281	THR	0	0.028	-0.009	50.146	0.001	0.001	0.000	0.000	0.000	0.000
284	A	282	ASP	-1	-0.799	-0.863	52.344	-0.003	-0.003	0.000	0.000	0.000	0.000
285	A	283	ALA	0	-0.002	-0.008	53.504	0.000	0.000	0.000	0.000	0.000	0.000
286	A	284	GLN	0	-0.066	-0.015	55.437	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	285	THR	0	-0.042	-0.058	58.742	0.000	0.000	0.000	0.000	0.000	0.000
288	A	286	GLY	0	0.021	0.027	57.782	0.000	0.000	0.000	0.000	0.000	0.000
289	A	287	SER	0	-0.024	-0.003	58.045	0.001	0.001	0.000	0.000	0.000	0.000
290	A	288	SER	0	-0.025	-0.029	53.882	0.000	0.000	0.000	0.000	0.000	0.000
291	A	289	LYS	1	0.804	0.885	52.384	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	290	CYS	0	-0.043	-0.011	50.562	0.000	0.000	0.000	0.000	0.000	0.000
293	A	291	VAL	0	0.012	0.003	47.299	0.000	0.000	0.000	0.000	0.000	0.000
294	A	292	CYS	0	-0.022	-0.004	48.724	0.000	0.000	0.000	0.000	0.000	0.000
295	A	293	SER	0	0.004	0.011	46.848	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	294	VAL	0	-0.028	-0.010	45.482	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	295	ILE	0	0.000	0.005	44.114	0.002	0.002	0.000	0.000	0.000	0.000
298	A	296	ASP	-1	-0.734	-0.844	42.722	0.009	0.009	0.000	0.000	0.000	0.000
299	A	297	LEU	0	0.000	0.004	43.989	0.002	0.002	0.000	0.000	0.000	0.000
300	A	298	LEU	0	-0.014	-0.009	46.526	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	299	LEU	0	-0.019	-0.014	48.019	0.001	0.001	0.000	0.000	0.000	0.000
302	A	300	ASP	-1	-0.771	-0.879	51.568	0.011	0.011	0.000	0.000	0.000	0.000
303	A	301	ASP	-1	-0.799	-0.870	47.150	0.022	0.022	0.000	0.000	0.000	0.000
304	A	302	PHE	0	-0.027	-0.014	50.754	0.001	0.001	0.000	0.000	0.000	0.000
305	A	303	VAL	0	0.004	-0.006	52.126	0.000	0.000	0.000	0.000	0.000	0.000
306	A	304	GLU	-1	-0.863	-0.902	52.517	0.022	0.022	0.000	0.000	0.000	0.000
307	A	305	ILE	0	-0.002	0.017	49.432	0.001	0.001	0.000	0.000	0.000	0.000
308	A	306	ILE	0	-0.032	-0.010	54.099	0.000	0.000	0.000	0.000	0.000	0.000
309	A	307	LYS	1	0.823	0.898	56.979	-0.012	-0.012	0.000	0.000	0.000	0.000
310	A	308	SER	0	-0.056	-0.018	56.426	0.000	0.000	0.000	0.000	0.000	0.000
311	A	309	GLN	0	-0.077	-0.040	55.408	0.002	0.002	0.000	0.000	0.000	0.000
312	A	310	ASP	-1	-0.832	-0.882	59.662	0.018	0.018	0.000	0.000	0.000	0.000
313	A	311	LEU	0	0.037	-0.001	61.764	0.000	0.000	0.000	0.000	0.000	0.000
314	A	312	SER	0	-0.074	-0.067	64.652	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	313	VAL	0	-0.040	-0.013	63.339	0.000	0.000	0.000	0.000	0.000	0.000
316	A	314	VAL	0	0.007	0.008	64.653	0.000	0.000	0.000	0.000	0.000	0.000
317	A	315	SER	0	0.000	-0.005	60.561	0.000	0.000	0.000	0.000	0.000	0.000
318	A	316	LYS	1	0.851	0.929	58.846	-0.020	-0.020	0.000	0.000	0.000	0.000
319	A	317	VAL	0	0.012	0.003	52.508	0.000	0.000	0.000	0.000	0.000	0.000
320	A	318	VAL	0	-0.016	0.006	53.223	0.000	0.000	0.000	0.000	0.000	0.000
321	A	319	LYS	1	0.825	0.896	48.605	-0.038	-0.038	0.000	0.000	0.000	0.000
322	A	320	VAL	0	0.027	0.012	48.009	0.000	0.000	0.000	0.000	0.000	0.000
323	A	321	THR	0	-0.011	0.001	43.248	0.001	0.001	0.000	0.000	0.000	0.000
324	A	322	ILE	0	0.021	0.006	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	323	ASP	-1	-0.738	-0.810	38.000	0.036	0.036	0.000	0.000	0.000	0.000
326	A	324	TYR	0	0.003	-0.004	35.813	0.004	0.004	0.000	0.000	0.000	0.000
327	A	325	THR	0	0.024	0.024	39.408	0.003	0.003	0.000	0.000	0.000	0.000
328	A	326	GLU	-1	-0.810	-0.890	41.235	0.038	0.038	0.000	0.000	0.000	0.000
329	A	327	ILE	0	-0.026	-0.005	42.455	0.000	0.000	0.000	0.000	0.000	0.000
330	A	328	SER	0	-0.052	-0.024	46.170	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	329	PHE	0	0.019	0.010	48.395	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	330	MET	0	-0.041	-0.010	51.995	0.001	0.001	0.000	0.000	0.000	0.000
333	A	331	LEU	0	-0.021	-0.002	55.204	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	332	TRP	0	0.009	-0.014	58.012	0.000	0.000	0.000	0.000	0.000	0.000
335	A	333	CYS	0	-0.004	0.012	61.470	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	334	LYS	1	0.853	0.909	64.632	-0.010	-0.010	0.000	0.000	0.000	0.000
337	A	335	ASP	-1	-0.847	-0.916	68.348	0.010	0.010	0.000	0.000	0.000	0.000
338	A	336	GLY	0	0.012	0.018	68.493	0.000	0.000	0.000	0.000	0.000	0.000
339	A	337	HIS	1	0.820	0.934	66.494	-0.011	-0.011	0.000	0.000	0.000	0.000
340	A	338	VAL	0	0.031	0.004	60.031	0.000	0.000	0.000	0.000	0.000	0.000
341	A	339	GLU	-1	-0.906	-0.948	62.862	0.010	0.010	0.000	0.000	0.000	0.000
342	A	340	THR	0	-0.016	-0.042	57.796	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	341	PHE	0	0.062	0.012	53.712	0.001	0.001	0.000	0.000	0.000	0.000
344	A	342	TYR	0	0.013	0.021	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	343	PRO	0	0.034	0.020	47.653	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	LYS	1	0.894	0.935	49.702	-0.030	-0.030	0.000	0.000	0.000	0.000
347	A	345	LEU	0	-0.032	-0.010	48.285	0.002	0.002	0.000	0.000	0.000	0.000
348	A	346	GLN	-1	-0.903	-0.939	45.526	0.028	0.028	0.000	0.000	0.000	0.000
349	A	404	HOH	0	-0.054	-0.041	28.096	0.004	0.004	0.000	0.000	0.000	0.000
350	A	407	HOH	0	-0.043	-0.042	30.997	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	408	HOH	0	0.006	-0.014	40.484	0.001	0.001	0.000	0.000	0.000	0.000
352	A	409	HOH	0	-0.004	-0.010	25.088	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	410	HOH	0	-0.026	-0.028	36.860	0.003	0.003	0.000	0.000	0.000	0.000
354	A	411	HOH	0	-0.029	-0.037	17.380	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	413	HOH	0	-0.013	-0.029	38.367	0.000	0.000	0.000	0.000	0.000	0.000
356	A	420	HOH	0	-0.021	-0.020	40.916	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	421	HOH	0	-0.033	-0.041	19.397	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	423	HOH	0	-0.031	-0.040	15.579	-0.003	-0.003	0.000	0.000	0.000	0.000
359	A	424	HOH	0	-0.030	-0.045	44.739	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	425	HOH	0	-0.044	-0.037	28.002	0.001	0.001	0.000	0.000	0.000	0.000
361	A	426	HOH	0	-0.046	-0.056	60.420	0.000	0.000	0.000	0.000	0.000	0.000
362	A	427	HOH	0	-0.032	-0.032	25.665	0.000	0.000	0.000	0.000	0.000	0.000
363	A	428	HOH	0	0.020	0.008	30.965	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	431	HOH	0	-0.044	-0.052	28.247	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	433	HOH	0	0.008	-0.022	18.009	0.012	0.012	0.000	0.000	0.000	0.000
366	A	434	HOH	0	-0.009	-0.022	30.517	0.000	0.000	0.000	0.000	0.000	0.000
367	A	436	HOH	0	-0.001	-0.009	23.329	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	437	HOH	0	-0.047	-0.054	35.228	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	438	HOH	0	-0.038	-0.031	4.387	-0.168	-0.132	0.000	-0.011	-0.025	0.000
370	A	440	HOH	0	0.004	-0.011	23.836	0.005	0.005	0.000	0.000	0.000	0.000
371	A	441	HOH	0	-0.037	-0.036	8.326	-0.018	-0.018	0.000	0.000	0.000	0.000
372	A	443	HOH	0	-0.053	-0.047	11.663	0.042	0.042	0.000	0.000	0.000	0.000
373	A	444	HOH	0	-0.003	-0.006	24.903	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	446	HOH	0	-0.003	-0.023	21.956	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	451	HOH	0	-0.023	-0.034	8.242	0.158	0.158	0.000	0.000	0.000	0.000
376	A	452	HOH	0	-0.020	-0.011	22.725	0.006	0.006	0.000	0.000	0.000	0.000
377	A	454	HOH	0	0.022	-0.006	35.057	0.002	0.002	0.000	0.000	0.000	0.000
378	A	456	HOH	0	-0.025	-0.026	27.352	-0.005	-0.005	0.000	0.000	0.000	0.000
379	A	457	HOH	0	-0.045	-0.027	58.251	0.000	0.000	0.000	0.000	0.000	0.000
380	A	458	HOH	0	-0.017	-0.019	54.058	0.000	0.000	0.000	0.000	0.000	0.000
381	A	459	HOH	0	-0.005	-0.013	29.055	0.002	0.002	0.000	0.000	0.000	0.000
382	A	460	HOH	0	-0.011	-0.022	32.398	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	461	HOH	0	0.024	0.000	33.208	0.003	0.003	0.000	0.000	0.000	0.000
384	A	462	HOH	0	-0.021	-0.031	33.166	0.002	0.002	0.000	0.000	0.000	0.000
385	A	464	HOH	0	-0.028	-0.021	23.000	0.009	0.009	0.000	0.000	0.000	0.000
386	A	465	HOH	0	-0.038	-0.045	32.217	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	466	HOH	0	0.045	0.013	36.192	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	467	HOH	0	-0.019	-0.018	27.264	0.000	0.000	0.000	0.000	0.000	0.000
389	A	472	HOH	0	-0.031	-0.033	38.760	0.000	0.000	0.000	0.000	0.000	0.000
390	A	473	HOH	0	-0.001	0.005	31.375	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	474	HOH	0	-0.012	-0.011	25.485	-0.004	-0.004	0.000	0.000	0.000	0.000
392	A	477	HOH	0	-0.037	-0.030	25.145	0.001	0.001	0.000	0.000	0.000	0.000
393	A	478	HOH	0	-0.010	-0.005	18.460	0.010	0.010	0.000	0.000	0.000	0.000
394	A	480	HOH	0	-0.023	-0.026	18.062	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	483	HOH	0	-0.024	-0.024	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	485	HOH	0	-0.011	-0.023	27.745	0.004	0.004	0.000	0.000	0.000	0.000
397	A	486	HOH	0	0.007	-0.005	23.873	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	487	HOH	0	-0.035	-0.029	34.300	-0.002	-0.002	0.000	0.000	0.000	0.000
399	A	489	HOH	0	-0.023	-0.028	12.778	-0.002	-0.002	0.000	0.000	0.000	0.000
400	A	490	HOH	0	-0.003	-0.001	48.777	0.000	0.000	0.000	0.000	0.000	0.000
401	A	491	HOH	0	0.018	-0.008	36.190	0.000	0.000	0.000	0.000	0.000	0.000
402	A	492	HOH	0	-0.003	-0.011	20.930	-0.006	-0.006	0.000	0.000	0.000	0.000
403	A	494	HOH	0	0.012	0.001	24.955	-0.006	-0.006	0.000	0.000	0.000	0.000
404	A	495	HOH	0	-0.009	-0.014	41.224	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	496	HOH	0	-0.024	-0.020	38.055	0.001	0.001	0.000	0.000	0.000	0.000
406	A	498	HOH	0	-0.011	-0.011	27.367	0.001	0.001	0.000	0.000	0.000	0.000
407	A	499	HOH	0	-0.022	-0.031	22.635	-0.008	-0.008	0.000	0.000	0.000	0.000
408	A	502	HOH	0	-0.019	-0.020	19.498	-0.013	-0.013	0.000	0.000	0.000	0.000
409	A	504	HOH	0	-0.012	-0.025	3.950	0.213	0.261	0.000	-0.010	-0.038	0.000
410	A	506	HOH	0	-0.011	-0.020	36.938	0.000	0.000	0.000	0.000	0.000	0.000
411	A	507	HOH	0	0.009	0.010	15.444	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	508	HOH	0	-0.022	-0.032	35.403	0.001	0.001	0.000	0.000	0.000	0.000
413	A	509	HOH	0	-0.064	-0.052	13.273	0.033	0.033	0.000	0.000	0.000	0.000
414	A	510	HOH	0	0.002	-0.011	36.796	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	516	HOH	0	0.008	-0.009	22.344	0.005	0.005	0.000	0.000	0.000	0.000
416	A	519	HOH	0	-0.026	-0.023	41.438	0.001	0.001	0.000	0.000	0.000	0.000
417	A	520	HOH	0	0.009	-0.004	39.286	0.000	0.000	0.000	0.000	0.000	0.000
418	A	521	HOH	0	-0.034	-0.041	35.805	0.002	0.002	0.000	0.000	0.000	0.000
419	A	523	HOH	0	-0.021	-0.018	22.192	0.005	0.005	0.000	0.000	0.000	0.000
420	A	524	HOH	0	-0.048	-0.041	20.141	-0.009	-0.009	0.000	0.000	0.000	0.000
421	A	530	HOH	0	-0.026	-0.034	46.765	0.000	0.000	0.000	0.000	0.000	0.000
422	A	535	HOH	0	-0.011	-0.020	40.106	0.000	0.000	0.000	0.000	0.000	0.000
423	A	538	HOH	0	-0.019	-0.018	18.872	-0.012	-0.012	0.000	0.000	0.000	0.000
424	A	540	HOH	0	-0.004	-0.002	25.348	-0.005	-0.005	0.000	0.000	0.000	0.000
425	A	544	HOH	0	0.012	0.003	26.619	-0.005	-0.005	0.000	0.000	0.000	0.000
426	A	545	HOH	0	-0.005	-0.011	28.104	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	546	HOH	0	0.007	-0.005	38.126	-0.002	-0.002	0.000	0.000	0.000	0.000
428	A	550	HOH	0	-0.017	-0.025	25.543	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	551	HOH	0	-0.018	-0.017	25.984	0.000	0.000	0.000	0.000	0.000	0.000
430	A	561	HOH	0	0.004	-0.006	30.240	0.001	0.001	0.000	0.000	0.000	0.000
431	A	562	HOH	0	-0.047	-0.044	24.112	0.001	0.001	0.000	0.000	0.000	0.000
432	A	563	HOH	0	-0.002	-0.020	40.395	0.001	0.001	0.000	0.000	0.000	0.000
433	A	565	HOH	0	-0.002	-0.020	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	567	HOH	0	-0.043	-0.040	9.824	0.110	0.110	0.000	0.000	0.000	0.000
435	A	570	HOH	0	-0.005	-0.009	10.340	-0.084	-0.084	0.000	0.000	0.000	0.000
436	A	572	HOH	0	0.000	-0.005	54.646	0.000	0.000	0.000	0.000	0.000	0.000
437	A	573	HOH	0	-0.057	-0.044	23.303	0.004	0.004	0.000	0.000	0.000	0.000
438	A	581	HOH	0	-0.010	-0.015	21.300	-0.010	-0.010	0.000	0.000	0.000	0.000
439	A	582	HOH	0	0.029	0.019	17.412	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	584	HOH	0	-0.036	-0.027	41.724	-0.001	-0.001	0.000	0.000	0.000	0.000
441	A	589	HOH	0	0.025	0.025	6.908	0.069	0.069	0.000	0.000	0.000	0.000
442	A	593	HOH	0	-0.034	-0.026	24.036	0.002	0.002	0.000	0.000	0.000	0.000
443	A	595	HOH	0	-0.020	-0.018	26.378	0.003	0.003	0.000	0.000	0.000	0.000
444	A	600	HOH	0	-0.015	-0.015	38.207	0.000	0.000	0.000	0.000	0.000	0.000
445	A	605	HOH	0	0.033	0.008	29.450	0.004	0.004	0.000	0.000	0.000	0.000
446	A	608	HOH	0	0.013	0.000	39.930	0.001	0.001	0.000	0.000	0.000	0.000
447	A	611	HOH	0	-0.026	-0.021	16.304	-0.022	-0.022	0.000	0.000	0.000	0.000
448	A	615	HOH	0	-0.035	-0.032	33.221	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	619	HOH	0	-0.009	-0.018	41.749	0.001	0.001	0.000	0.000	0.000	0.000
450	A	622	HOH	0	0.013	0.014	33.227	0.001	0.001	0.000	0.000	0.000	0.000
451	A	624	HOH	0	0.010	-0.005	23.801	-0.006	-0.006	0.000	0.000	0.000	0.000
452	A	632	HOH	0	0.006	-0.004	39.428	-0.002	-0.002	0.000	0.000	0.000	0.000
453	A	634	HOH	0	0.035	0.018	48.966	0.000	0.000	0.000	0.000	0.000	0.000
454	A	643	HOH	0	-0.020	-0.009	9.171	0.000	0.000	0.000	0.000	0.000	0.000
455	A	644	HOH	0	-0.021	-0.033	25.873	0.004	0.004	0.000	0.000	0.000	0.000
456	A	645	HOH	0	0.007	-0.005	11.053	-0.006	-0.006	0.000	0.000	0.000	0.000
457	A	647	HOH	0	-0.013	-0.028	20.717	0.006	0.006	0.000	0.000	0.000	0.000
458	A	649	HOH	0	-0.030	-0.027	10.319	-0.033	-0.033	0.000	0.000	0.000	0.000
459	A	663	HOH	0	-0.031	-0.021	27.125	-0.003	-0.003	0.000	0.000	0.000	0.000
460	A	696	HOH	0	-0.024	-0.020	23.000	0.005	0.005	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

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