FMO DATABASE

FMODB ID: PJ2Z9

Calculation Name: 1YPY-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YPY

Chain ID: A

ChEMBL ID:

UniProt ID: P07612

Base Structure: X-ray

Registration Date: 2019-02-15

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	280
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2122784.93622
FMO2-HF: Nuclear repulsion	2045492.944338
FMO2-HF: Total energy	-77291.991882
FMO2-MP2: Total energy	-77510.052772

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:3:ACE)

Summations of interaction energy for fragment #1(A:3:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
18.52	-6.159	35.209	-1.424	-9.101	-0.07

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.076 / q_NPA : -0.018

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	5	ALA	0	0.086	0.036	3.458	1.561	2.315	-0.077	0.079	-0.756	0.001
4	A	6	SER	0	0.020	0.014	6.636	0.521	0.521	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.019	0.017	1.971	1.523	-0.611	4.800	-1.529	-1.137	0.005
6	A	8	GLN	0	0.034	0.051	5.059	0.455	0.455	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.032	0.009	6.423	0.168	0.168	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.077	0.068	8.263	0.082	0.082	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.037	0.004	6.056	0.048	0.048	0.000	0.000	0.000	0.000
10	A	12	ASN	0	0.021	0.012	9.181	0.064	0.064	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.020	0.005	11.786	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.033	0.007	11.652	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.006	0.000	12.988	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.917	-0.955	14.664	0.044	0.044	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.792	0.869	16.957	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.013	0.002	15.404	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.006	-0.002	18.454	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	20	SER	0	-0.012	-0.006	20.771	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	LYS	1	0.870	0.970	22.154	-0.076	-0.076	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.013	-0.015	21.545	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.851	-0.905	24.820	0.051	0.051	0.000	0.000	0.000	0.000
22	A	24	GLN	0	-0.065	-0.033	26.601	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.905	-0.949	27.149	0.058	0.058	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.011	0.004	27.012	0.002	0.002	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.032	-0.009	28.937	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.012	0.013	26.488	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.070	0.039	27.634	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.018	0.009	25.292	0.006	0.006	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.037	-0.022	26.761	0.004	0.004	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.054	-0.037	29.526	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	33	LYS	1	0.915	0.954	29.678	-0.062	-0.062	0.000	0.000	0.000	0.000
32	A	57	CYS	0	-0.060	0.005	24.210	0.006	0.006	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.846	-0.917	29.515	0.091	0.091	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.072	-0.029	25.792	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	37	GLU	-1	-0.771	-0.876	25.818	0.118	0.118	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.006	-0.009	19.605	0.007	0.007	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.021	0.035	23.057	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	40	ASN	0	-0.039	-0.031	20.693	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.046	0.017	12.395	0.012	0.012	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.047	-0.015	14.756	0.002	0.002	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.031	0.009	9.383	0.019	0.019	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.914	0.960	13.326	-0.369	-0.369	0.000	0.000	0.000	0.000
43	A	45	GLN	0	0.035	0.042	11.153	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.018	-0.021	9.766	0.202	0.202	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.013	-0.012	8.526	-0.182	-0.182	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.079	0.044	6.982	0.003	0.003	0.000	0.000	0.000	0.000
47	A	136	CYS	0	-0.082	-0.019	5.806	0.416	0.488	-0.002	-0.011	-0.059	0.000
48	A	50	ASN	0	0.024	0.021	7.590	-0.085	-0.085	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.016	-0.016	10.148	0.063	0.063	0.000	0.000	0.000	0.000
50	A	52	THR	0	0.012	0.006	12.541	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.015	-0.008	15.393	0.047	0.047	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.910	0.977	18.157	-0.140	-0.140	0.000	0.000	0.000	0.000
53	A	55	ASN	0	-0.004	-0.005	19.957	0.024	0.024	0.000	0.000	0.000	0.000
54	A	56	MET	0	0.011	0.025	22.406	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	58	SER	0	0.035	0.012	26.921	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	59	ALA	0	-0.001	-0.018	29.766	0.005	0.005	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.842	-0.901	31.814	0.078	0.078	0.000	0.000	0.000	0.000
58	A	61	ALA	0	0.032	-0.001	28.496	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.922	-0.965	27.911	0.097	0.097	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.046	0.031	28.624	0.003	0.003	0.000	0.000	0.000	0.000
61	A	64	GLN	0	-0.016	0.010	24.921	0.014	0.014	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.020	-0.010	23.003	0.011	0.011	0.000	0.000	0.000	0.000
63	A	66	ASP	-1	-0.889	-0.934	23.776	0.098	0.098	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.049	0.024	23.879	0.000	0.000	0.000	0.000	0.000	0.000
65	A	68	VAL	0	-0.025	-0.024	18.430	0.006	0.006	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.010	-0.021	19.463	0.012	0.012	0.000	0.000	0.000	0.000
67	A	70	SER	0	0.022	0.029	20.639	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.027	0.016	18.420	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	72	ALA	0	0.000	-0.004	16.158	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	73	THR	0	-0.018	-0.004	16.807	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.774	-0.870	19.154	0.042	0.042	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.006	0.020	13.268	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.014	-0.025	14.216	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	77	SER	0	-0.039	-0.035	15.790	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	78	GLY	0	0.010	0.016	17.883	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	79	LEU	0	-0.094	-0.029	11.923	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.021	-0.004	14.926	0.017	0.017	0.000	0.000	0.000	0.000
78	A	81	PRO	0	0.052	0.004	15.672	0.008	0.008	0.000	0.000	0.000	0.000
79	A	82	GLU	-1	-0.818	-0.857	13.545	-0.290	-0.290	0.000	0.000	0.000	0.000
80	A	83	GLN	0	0.055	0.028	10.559	0.063	0.063	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.853	0.932	11.778	0.041	0.041	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.009	0.013	14.279	0.046	0.046	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.015	0.019	9.297	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	87	VAL	0	0.018	0.004	10.927	0.102	0.102	0.000	0.000	0.000	0.000
85	A	88	PRO	0	0.002	0.008	12.246	0.055	0.055	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.029	0.020	11.814	0.018	0.018	0.000	0.000	0.000	0.000
87	A	90	MET	0	-0.004	0.025	7.740	0.065	0.065	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.028	-0.006	11.408	0.024	0.024	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.052	-0.002	14.858	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	93	ALA	0	-0.006	-0.010	12.308	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	94	ALA	0	-0.039	-0.017	11.917	0.014	0.014	0.000	0.000	0.000	0.000
92	A	95	LEU	0	-0.025	-0.011	14.025	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	96	ASN	0	0.006	0.072	17.237	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.008	0.013	18.380	-0.033	-0.033	0.000	0.000	0.000	0.000
95	A	98	GLN	0	0.031	0.000	18.628	0.029	0.029	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.014	-0.014	17.820	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.020	-0.009	19.441	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	101	VAL	0	0.061	0.018	16.775	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	ASN	0	-0.029	-0.018	19.028	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	103	THR	0	-0.035	-0.003	21.597	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.007	0.032	16.029	0.008	0.008	0.000	0.000	0.000	0.000
102	A	105	VAL	0	0.037	0.016	19.200	0.016	0.016	0.000	0.000	0.000	0.000
103	A	106	ARG	1	0.930	0.962	20.851	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.730	-0.852	20.869	0.110	0.110	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.027	0.013	16.762	0.012	0.012	0.000	0.000	0.000	0.000
106	A	109	GLU	-1	-0.900	-0.957	20.134	0.099	0.099	0.000	0.000	0.000	0.000
107	A	110	ASN	0	-0.005	-0.034	23.235	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	111	TYR	0	-0.016	-0.012	19.209	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.027	0.005	20.462	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.912	0.971	22.939	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	114	GLN	0	0.031	0.015	26.131	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.030	0.013	22.350	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	158	CYS	0	-0.112	-0.034	19.606	0.042	0.042	0.000	0.000	0.000	0.000
114	A	117	ASN	0	-0.048	-0.035	25.397	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	118	SER	0	0.035	-0.014	28.259	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	119	SER	0	0.068	0.043	29.437	0.008	0.008	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.089	-0.028	29.229	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	121	VAL	0	-0.018	-0.017	25.739	0.010	0.010	0.000	0.000	0.000	0.000
119	A	122	VAL	0	-0.035	-0.042	28.260	0.002	0.002	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.850	-0.912	30.487	0.088	0.088	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.050	-0.003	27.171	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	125	LYS	1	0.971	0.980	30.984	-0.081	-0.081	0.000	0.000	0.000	0.000
123	A	126	LEU	0	-0.011	-0.024	28.873	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	127	LYS	1	0.832	0.932	29.426	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	128	ILE	0	0.044	0.035	26.341	0.001	0.001	0.000	0.000	0.000	0.000
126	A	129	GLN	0	-0.023	0.010	23.222	0.014	0.014	0.000	0.000	0.000	0.000
127	A	130	ASN	0	0.016	0.032	21.946	0.003	0.003	0.000	0.000	0.000	0.000
128	A	131	VAL	0	-0.024	-0.008	15.828	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.030	-0.012	16.933	0.018	0.018	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.011	-0.005	11.132	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.825	-0.919	12.487	0.591	0.591	0.000	0.000	0.000	0.000
132	A	135	GLU	-1	-0.909	-0.935	9.555	0.469	0.469	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.057	0.008	2.475	-1.134	-0.858	0.564	-0.458	-0.382	-0.004
134	A	138	GLY	0	0.053	0.030	2.784	0.403	1.869	0.598	-0.953	-1.111	-0.009
135	A	139	ALA	0	0.000	0.025	4.250	0.253	0.268	-0.001	-0.013	-0.001	0.000
136	A	140	PRO	0	0.046	0.027	7.025	0.101	0.101	0.000	0.000	0.000	0.000
137	A	141	GLY	0	0.035	0.002	10.230	0.072	0.072	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.070	-0.037	6.874	0.058	0.058	0.000	0.000	0.000	0.000
139	A	143	PRO	0	0.020	0.035	6.346	-0.325	-0.325	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.028	-0.006	2.684	-1.843	-0.915	0.299	-0.587	-0.640	-0.005
141	A	145	ASN	0	-0.007	0.031	5.210	0.173	0.176	-0.001	-0.002	0.000	0.000
142	A	146	LEU	0	0.025	0.003	6.173	0.082	0.082	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.762	-0.864	9.771	0.128	0.128	0.000	0.000	0.000	0.000
144	A	148	PHE	0	-0.014	-0.005	13.343	0.027	0.027	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.017	0.002	15.392	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	150	ASN	0	-0.032	-0.030	18.167	0.011	0.011	0.000	0.000	0.000	0.000
147	A	151	THR	0	0.024	-0.006	21.289	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.079	0.021	23.667	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.004	-0.015	25.667	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	154	SER	0	0.028	-0.011	24.993	0.016	0.016	0.000	0.000	0.000	0.000
151	A	155	LYS	1	0.924	0.984	24.503	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.066	0.039	23.593	0.010	0.010	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.039	0.007	20.608	0.020	0.020	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.084	0.042	19.310	0.028	0.028	0.000	0.000	0.000	0.000
155	A	160	ILE	0	-0.017	0.013	16.079	0.037	0.037	0.000	0.000	0.000	0.000
156	A	161	LYS	1	0.927	0.961	15.067	-0.237	-0.237	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.009	0.016	14.645	0.065	0.065	0.000	0.000	0.000	0.000
158	A	163	LEU	0	0.032	0.014	12.974	0.062	0.062	0.000	0.000	0.000	0.000
159	A	164	MET	0	-0.031	0.011	10.650	0.187	0.187	0.000	0.000	0.000	0.000
160	A	165	GLN	0	-0.006	-0.007	10.012	0.193	0.193	0.000	0.000	0.000	0.000
161	A	166	LEU	0	0.003	0.011	10.359	0.123	0.123	0.000	0.000	0.000	0.000
162	A	167	THR	0	0.008	-0.004	6.101	0.090	0.090	0.000	0.000	0.000	0.000
163	A	168	THR	0	-0.031	-0.031	5.328	0.750	0.750	0.000	0.000	0.000	0.000
164	A	169	LYS	1	0.888	0.957	6.039	-0.111	-0.111	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.023	0.010	4.887	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	171	THR	0	-0.035	-0.010	1.978	7.464	-5.961	27.934	-11.559	-2.951	-0.027
167	A	172	THR	0	0.033	0.020	2.533	6.508	-4.043	0.031	11.339	-0.818	-0.026
168	A	173	GLN	0	0.012	0.003	5.296	-0.527	-0.555	-0.001	-0.002	0.031	0.000
169	A	174	ILE	0	-0.013	0.003	2.752	1.350	-1.181	0.924	2.581	-0.973	-0.004
170	A	175	ALA	0	-0.024	0.010	4.438	-0.605	-0.562	-0.001	-0.012	-0.029	0.000
171	A	176	PRO	0	-0.022	0.005	5.399	0.178	0.202	-0.001	0.000	-0.022	0.000
172	A	177	LYS	1	0.986	1.010	8.993	0.240	0.240	0.000	0.000	0.000	0.000
173	A	178	GLN	0	-0.023	-0.031	11.222	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	179	VAL	0	0.034	0.032	13.798	0.044	0.044	0.000	0.000	0.000	0.000
175	A	180	ALA	0	-0.008	0.005	16.494	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.016	0.012	16.131	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.056	-0.008	17.096	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.005	-0.003	16.255	0.006	0.006	0.000	0.000	0.000	0.000
179	A	184	VAL	0	-0.052	-0.014	14.696	0.022	0.022	0.000	0.000	0.000	0.000
180	A	185	GLN	-1	-0.898	-0.946	15.786	-0.077	-0.077	0.000	0.000	0.000	0.000
181	A	186	HOH	0	-0.050	-0.043	9.076	-0.045	-0.045	0.000	0.000	0.000	0.000
182	A	187	HOH	0	-0.046	-0.029	12.352	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	188	HOH	0	0.018	-0.005	14.136	0.004	0.004	0.000	0.000	0.000	0.000
184	A	189	HOH	0	-0.013	-0.011	13.870	0.019	0.019	0.000	0.000	0.000	0.000
185	A	190	HOH	0	-0.019	-0.013	25.418	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	191	HOH	0	0.030	0.017	18.809	0.010	0.010	0.000	0.000	0.000	0.000
187	A	192	HOH	0	0.003	0.003	10.884	0.008	0.008	0.000	0.000	0.000	0.000
188	A	193	HOH	0	-0.030	-0.017	11.275	0.021	0.021	0.000	0.000	0.000	0.000
189	A	194	HOH	0	-0.025	-0.022	13.422	0.030	0.030	0.000	0.000	0.000	0.000
190	A	195	HOH	0	0.016	0.004	10.661	0.007	0.007	0.000	0.000	0.000	0.000
191	A	197	HOH	0	-0.051	-0.038	12.120	0.024	0.024	0.000	0.000	0.000	0.000
192	A	199	HOH	0	0.035	0.024	29.686	0.003	0.003	0.000	0.000	0.000	0.000
193	A	200	HOH	0	-0.021	-0.012	17.008	-0.014	-0.014	0.000	0.000	0.000	0.000
194	A	201	HOH	0	-0.036	-0.023	16.066	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	HOH	0	0.032	0.023	11.044	-0.021	-0.021	0.000	0.000	0.000	0.000
196	A	203	HOH	0	-0.043	-0.040	16.293	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	204	HOH	0	-0.064	-0.048	15.506	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	205	HOH	0	0.009	0.018	29.294	0.002	0.002	0.000	0.000	0.000	0.000
199	A	206	HOH	0	-0.023	-0.016	10.249	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	207	HOH	0	-0.049	-0.037	16.750	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	209	HOH	0	-0.046	-0.026	11.009	-0.072	-0.072	0.000	0.000	0.000	0.000
202	A	210	HOH	0	-0.010	-0.003	23.609	0.006	0.006	0.000	0.000	0.000	0.000
203	A	211	HOH	0	-0.022	-0.020	11.190	0.008	0.008	0.000	0.000	0.000	0.000
204	A	212	HOH	0	-0.051	-0.035	7.751	0.006	0.006	0.000	0.000	0.000	0.000
205	A	214	HOH	0	-0.017	-0.022	22.532	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	HOH	0	0.000	-0.009	16.071	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	216	HOH	0	-0.008	-0.016	19.334	0.010	0.010	0.000	0.000	0.000	0.000
208	A	217	HOH	0	-0.032	-0.027	8.570	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	219	HOH	0	-0.027	-0.020	15.210	0.004	0.004	0.000	0.000	0.000	0.000
210	A	220	HOH	0	-0.071	-0.059	15.855	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	221	HOH	0	-0.050	-0.043	26.920	0.003	0.003	0.000	0.000	0.000	0.000
212	A	222	HOH	0	-0.024	-0.015	22.920	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	223	HOH	0	0.010	0.002	8.798	0.050	0.050	0.000	0.000	0.000	0.000
214	A	224	HOH	0	0.033	0.022	20.192	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	225	HOH	0	-0.013	-0.003	17.724	-0.015	-0.015	0.000	0.000	0.000	0.000
216	A	226	HOH	0	-0.052	-0.037	29.114	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	227	HOH	0	0.036	0.020	18.855	0.000	0.000	0.000	0.000	0.000	0.000
218	A	228	HOH	0	-0.020	-0.020	8.642	0.037	0.037	0.000	0.000	0.000	0.000
219	A	229	HOH	0	-0.037	-0.029	14.040	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	230	HOH	0	-0.006	-0.012	11.736	0.023	0.023	0.000	0.000	0.000	0.000
221	A	232	HOH	0	0.006	0.005	24.760	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	233	HOH	0	-0.051	-0.029	31.302	0.000	0.000	0.000	0.000	0.000	0.000
223	A	235	HOH	0	-0.029	-0.023	7.608	-0.020	-0.020	0.000	0.000	0.000	0.000
224	A	237	HOH	0	-0.066	-0.040	23.465	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	HOH	0	-0.010	-0.011	26.951	0.004	0.004	0.000	0.000	0.000	0.000
226	A	239	HOH	0	0.008	0.001	22.880	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	HOH	0	0.008	0.012	3.520	0.265	0.334	0.002	-0.033	-0.037	0.000
228	A	241	HOH	0	0.007	0.011	23.663	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	242	HOH	0	-0.003	0.008	23.803	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	243	HOH	0	-0.023	-0.014	8.594	0.032	0.032	0.000	0.000	0.000	0.000
231	A	244	HOH	0	-0.023	-0.012	10.626	0.020	0.020	0.000	0.000	0.000	0.000
232	A	245	HOH	0	0.023	0.008	21.885	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	246	HOH	0	-0.034	-0.029	17.744	0.004	0.004	0.000	0.000	0.000	0.000
234	A	249	HOH	0	-0.012	-0.003	31.514	0.002	0.002	0.000	0.000	0.000	0.000
235	A	250	HOH	0	0.009	-0.001	29.575	0.004	0.004	0.000	0.000	0.000	0.000
236	A	251	HOH	0	0.016	0.004	15.496	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	252	HOH	0	0.025	0.016	14.872	-0.014	-0.014	0.000	0.000	0.000	0.000
238	A	254	HOH	0	-0.038	-0.026	18.829	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	257	HOH	0	0.022	0.025	9.267	-0.078	-0.078	0.000	0.000	0.000	0.000
240	A	259	HOH	0	-0.046	-0.061	13.618	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	260	HOH	0	-0.013	-0.034	9.424	0.012	0.012	0.000	0.000	0.000	0.000
242	A	262	HOH	0	-0.016	-0.016	31.804	0.001	0.001	0.000	0.000	0.000	0.000
243	A	264	HOH	0	-0.024	-0.027	29.838	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	265	HOH	0	-0.087	-0.062	10.437	-0.011	-0.011	0.000	0.000	0.000	0.000
245	A	266	HOH	0	-0.027	-0.025	2.808	-1.153	-0.861	0.142	-0.245	-0.188	-0.001
246	A	267	HOH	0	-0.057	-0.043	30.379	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	268	HOH	0	-0.003	0.007	14.794	0.015	0.015	0.000	0.000	0.000	0.000
248	A	269	HOH	0	-0.008	-0.002	25.136	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	271	HOH	0	-0.005	0.011	11.899	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	274	HOH	0	-0.006	-0.007	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	277	HOH	0	0.046	0.023	4.492	0.323	0.371	-0.001	-0.019	-0.028	0.000
252	A	279	HOH	0	0.038	0.038	10.033	0.036	0.036	0.000	0.000	0.000	0.000
253	A	285	HOH	0	-0.029	-0.020	27.784	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	286	HOH	0	0.033	0.029	22.607	0.002	0.002	0.000	0.000	0.000	0.000
255	A	287	HOH	0	-0.024	-0.023	8.400	0.017	0.017	0.000	0.000	0.000	0.000
256	A	289	HOH	0	0.023	0.016	23.157	0.006	0.006	0.000	0.000	0.000	0.000
257	A	293	HOH	0	-0.009	-0.007	21.605	0.002	0.002	0.000	0.000	0.000	0.000
258	A	298	HOH	0	-0.012	-0.023	7.614	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	299	HOH	0	-0.026	-0.012	24.760	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	303	HOH	0	0.011	0.020	9.828	0.015	0.015	0.000	0.000	0.000	0.000
261	A	304	HOH	0	-0.045	-0.058	24.844	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	306	HOH	0	-0.039	-0.053	6.346	-0.148	-0.148	0.000	0.000	0.000	0.000
263	A	307	HOH	0	-0.005	-0.008	16.880	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	309	HOH	0	-0.023	-0.030	19.642	0.004	0.004	0.000	0.000	0.000	0.000
265	A	311	HOH	0	0.014	0.006	20.451	0.005	0.005	0.000	0.000	0.000	0.000
266	A	312	HOH	0	-0.046	-0.030	25.346	0.000	0.000	0.000	0.000	0.000	0.000
267	A	313	HOH	0	-0.015	-0.026	8.363	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	314	HOH	0	-0.031	-0.018	23.044	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	316	HOH	0	-0.047	-0.057	22.477	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	318	HOH	0	0.016	0.010	26.926	0.003	0.003	0.000	0.000	0.000	0.000
271	A	320	HOH	0	-0.060	-0.039	24.990	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	321	HOH	0	-0.023	-0.012	8.779	-0.025	-0.025	0.000	0.000	0.000	0.000
273	A	322	HOH	0	-0.016	-0.016	29.741	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	328	HOH	0	-0.027	-0.026	23.904	0.000	0.000	0.000	0.000	0.000	0.000
275	A	329	HOH	0	0.011	0.012	32.094	0.002	0.002	0.000	0.000	0.000	0.000
276	A	345	HOH	0	-0.052	-0.070	10.795	-0.023	-0.023	0.000	0.000	0.000	0.000
277	A	347	HOH	0	-0.051	-0.053	19.815	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	348	HOH	0	0.019	0.015	19.475	0.008	0.008	0.000	0.000	0.000	0.000
279	B	186	HOH	0	0.064	0.040	13.906	0.032	0.032	0.000	0.000	0.000	0.000
280	B	329	HOH	0	0.023	0.011	14.071	0.018	0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)