FMO DATABASE

FMODB ID: P7MQK

Calculation Name: 3TDU-A-Xray34

Preferred Name:

Target Type:

Ligand Name: acetyl group

ligand 3-letter code: ACE

PDB ID: 3TDU

Chain ID: A

ChEMBL ID:

UniProt ID: Q13616

Base Structure: X-ray

Registration Date: 2018-09-07

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	340
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2712057.819728
FMO2-HF: Nuclear repulsion	2621362.349543
FMO2-HF: Total energy	-90695.470186
FMO2-MP2: Total energy	-90954.364487

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:60:GLY)

Summations of interaction energy for fragment #1(A:60:GLY)

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.
-0.758	3.313	4.286	-4.696	-3.661	-0.027

Interaction energy analysis for fragmet #1(A:60:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : 0.000

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	62	ARG	1	0.949	0.946	3.800	0.784	1.760	-0.010	-0.397	-0.569	0.001
4	A	63	LYS	1	0.990	0.990	6.390	0.982	0.982	0.000	0.000	0.000	0.000
5	A	64	LYS	1	0.847	0.934	5.620	0.101	0.101	0.000	0.000	0.000	0.000
6	A	65	LEU	0	0.048	0.022	5.830	0.167	0.167	0.000	0.000	0.000	0.000
7	A	66	GLU	-1	-0.883	-0.945	7.531	-0.093	-0.093	0.000	0.000	0.000	0.000
8	A	67	GLN	0	-0.045	-0.027	10.488	0.053	0.053	0.000	0.000	0.000	0.000
9	A	68	LEU	0	-0.046	-0.020	9.248	0.014	0.014	0.000	0.000	0.000	0.000
10	A	69	TYR	0	0.006	-0.007	11.593	0.003	0.003	0.000	0.000	0.000	0.000
11	A	70	ASN	0	0.011	-0.012	13.574	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	71	ARG	1	0.794	0.894	14.935	-0.179	-0.179	0.000	0.000	0.000	0.000
13	A	72	TYR	0	-0.018	-0.038	13.222	0.020	0.020	0.000	0.000	0.000	0.000
14	A	73	LYS	1	0.859	0.933	17.885	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	74	ASP	-1	-0.772	-0.892	19.568	0.083	0.083	0.000	0.000	0.000	0.000
16	A	75	PRO	0	-0.037	-0.013	23.354	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	76	GLN	0	-0.064	-0.037	25.153	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	77	ASP	-1	-0.771	-0.852	25.058	0.101	0.101	0.000	0.000	0.000	0.000
19	A	78	GLU	-1	-0.891	-0.936	21.294	0.078	0.078	0.000	0.000	0.000	0.000
20	A	79	ASN	0	-0.075	-0.031	20.178	0.025	0.025	0.000	0.000	0.000	0.000
21	A	80	LYS	1	0.864	0.930	20.590	-0.093	-0.093	0.000	0.000	0.000	0.000
22	A	81	ILE	0	-0.058	0.002	15.845	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	82	GLY	0	0.085	0.035	20.476	0.003	0.003	0.000	0.000	0.000	0.000
24	A	83	ILE	0	0.059	0.005	23.053	0.013	0.013	0.000	0.000	0.000	0.000
25	A	84	ASP	-1	-0.843	-0.903	24.779	0.101	0.101	0.000	0.000	0.000	0.000
26	A	85	GLY	0	0.028	0.004	20.744	0.004	0.004	0.000	0.000	0.000	0.000
27	A	86	ILE	0	-0.063	-0.027	19.681	0.026	0.026	0.000	0.000	0.000	0.000
28	A	87	GLN	0	-0.003	0.004	20.972	0.013	0.013	0.000	0.000	0.000	0.000
29	A	88	GLN	0	-0.042	-0.018	18.820	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	89	PHE	0	0.000	-0.009	13.292	0.026	0.026	0.000	0.000	0.000	0.000
31	A	90	CYS	0	-0.036	-0.013	17.453	0.026	0.026	0.000	0.000	0.000	0.000
32	A	91	ASP	-1	-0.811	-0.896	20.013	0.142	0.142	0.000	0.000	0.000	0.000
33	A	92	ASP	-1	-0.802	-0.849	15.559	0.203	0.203	0.000	0.000	0.000	0.000
34	A	93	LEU	0	-0.041	-0.022	14.062	0.019	0.019	0.000	0.000	0.000	0.000
35	A	94	ALA	0	-0.021	0.009	17.165	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	95	LEU	0	-0.064	-0.021	18.413	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	96	ASP	-1	-0.722	-0.844	21.943	0.128	0.128	0.000	0.000	0.000	0.000
38	A	97	PRO	0	0.062	0.011	23.408	0.015	0.015	0.000	0.000	0.000	0.000
39	A	98	ALA	0	-0.002	0.012	24.489	0.010	0.010	0.000	0.000	0.000	0.000
40	A	99	SER	0	-0.036	-0.014	23.363	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	100	ILE	0	0.072	0.022	24.235	0.012	0.012	0.000	0.000	0.000	0.000
42	A	101	SER	0	0.022	-0.001	19.673	0.019	0.019	0.000	0.000	0.000	0.000
43	A	102	VAL	0	0.003	0.017	19.505	0.040	0.040	0.000	0.000	0.000	0.000
44	A	103	LEU	0	0.015	0.023	20.214	0.020	0.020	0.000	0.000	0.000	0.000
45	A	104	ILE	0	-0.008	-0.010	18.286	0.014	0.014	0.000	0.000	0.000	0.000
46	A	105	ILE	0	-0.012	-0.013	14.859	0.035	0.035	0.000	0.000	0.000	0.000
47	A	106	ALA	0	0.040	0.026	16.874	0.038	0.038	0.000	0.000	0.000	0.000
48	A	107	TRP	0	0.001	0.016	19.229	0.021	0.021	0.000	0.000	0.000	0.000
49	A	108	LYS	1	0.876	0.943	14.648	-0.429	-0.429	0.000	0.000	0.000	0.000
50	A	109	PHE	0	-0.046	-0.032	12.215	0.065	0.065	0.000	0.000	0.000	0.000
51	A	110	ARG	1	0.891	0.960	16.238	-0.361	-0.361	0.000	0.000	0.000	0.000
52	A	111	ALA	0	-0.004	0.009	19.656	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	112	ALA	0	0.019	0.016	21.039	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	113	THR	0	-0.007	0.013	24.299	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	114	GLN	0	0.002	0.004	24.461	0.016	0.016	0.000	0.000	0.000	0.000
56	A	115	CYS	0	-0.031	-0.017	24.525	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	116	GLU	-1	-0.818	-0.872	22.668	0.133	0.133	0.000	0.000	0.000	0.000
58	A	117	PHE	0	-0.028	0.001	17.381	0.026	0.026	0.000	0.000	0.000	0.000
59	A	118	SER	0	0.109	0.068	19.839	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	119	LYS	1	0.863	0.915	15.999	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	120	GLN	0	-0.041	-0.034	15.420	0.030	0.030	0.000	0.000	0.000	0.000
62	A	121	GLU	-1	-0.703	-0.795	15.367	0.308	0.308	0.000	0.000	0.000	0.000
63	A	122	PHE	0	0.037	0.016	11.033	0.096	0.096	0.000	0.000	0.000	0.000
64	A	123	MET	0	-0.049	-0.022	10.071	0.148	0.148	0.000	0.000	0.000	0.000
65	A	124	ASP	-1	-0.703	-0.804	10.387	0.665	0.665	0.000	0.000	0.000	0.000
66	A	125	GLY	0	0.068	0.037	11.526	0.120	0.120	0.000	0.000	0.000	0.000
67	A	126	MET	0	-0.049	-0.021	7.567	0.107	0.107	0.000	0.000	0.000	0.000
68	A	127	THR	0	-0.013	-0.007	6.696	0.726	0.726	0.000	0.000	0.000	0.000
69	A	128	GLU	-1	-0.939	-0.914	7.087	1.115	1.115	0.000	0.000	0.000	0.000
70	A	129	LEU	0	0.009	-0.007	8.608	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	130	GLY	0	0.015	0.027	4.416	-0.403	-0.339	-0.001	-0.013	-0.051	0.000
72	A	131	CYS	0	-0.108	-0.026	3.687	0.188	0.720	0.008	-0.209	-0.331	-0.001
73	A	132	ASP	-1	-0.720	-0.848	2.935	-1.221	0.429	0.538	-1.253	-0.935	-0.010
74	A	133	SER	0	0.007	-0.014	4.558	-0.653	-0.650	-0.001	-0.008	0.006	0.000
75	A	134	ILE	0	0.116	0.052	7.644	0.163	0.163	0.000	0.000	0.000	0.000
76	A	135	GLU	-1	-0.944	-0.954	10.289	0.291	0.291	0.000	0.000	0.000	0.000
77	A	136	LYS	1	0.845	0.923	3.382	-2.731	-2.544	0.006	-0.057	-0.136	0.000
78	A	137	LEU	0	0.072	0.019	8.517	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	138	LYS	1	0.966	0.987	10.402	-0.310	-0.310	0.000	0.000	0.000	0.000
80	A	139	ALA	0	0.001	0.025	11.070	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	140	GLN	0	-0.042	-0.004	9.279	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	141	ILE	0	0.033	0.026	12.508	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	142	PRO	0	0.032	0.028	15.545	-0.022	-0.022	0.000	0.000	0.000	0.000
84	A	143	LYS	1	0.944	0.993	10.529	-0.651	-0.651	0.000	0.000	0.000	0.000
85	A	144	MET	0	0.016	0.008	14.855	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	145	GLU	-1	-0.783	-0.875	17.429	0.194	0.194	0.000	0.000	0.000	0.000
87	A	146	GLN	0	0.017	0.009	19.215	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	147	GLU	-1	-0.786	-0.875	17.727	0.300	0.300	0.000	0.000	0.000	0.000
89	A	148	LEU	0	0.029	0.015	20.528	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	149	LYS	1	0.923	0.986	23.298	-0.154	-0.154	0.000	0.000	0.000	0.000
91	A	150	GLU	-1	-0.842	-0.883	24.301	0.133	0.133	0.000	0.000	0.000	0.000
92	A	151	PRO	0	0.028	0.009	26.288	0.008	0.008	0.000	0.000	0.000	0.000
93	A	152	GLY	0	0.065	0.042	27.827	0.002	0.002	0.000	0.000	0.000	0.000
94	A	153	ARG	1	0.848	0.929	19.837	-0.222	-0.222	0.000	0.000	0.000	0.000
95	A	154	PHE	0	0.023	0.019	24.678	0.011	0.011	0.000	0.000	0.000	0.000
96	A	155	LYS	1	0.919	0.974	26.612	-0.098	-0.098	0.000	0.000	0.000	0.000
97	A	156	ASP	-1	-0.883	-0.904	23.598	0.200	0.200	0.000	0.000	0.000	0.000
98	A	157	PHE	0	0.047	0.021	22.975	0.001	0.001	0.000	0.000	0.000	0.000
99	A	158	TYR	0	0.026	-0.006	25.174	0.000	0.000	0.000	0.000	0.000	0.000
100	A	159	GLN	0	-0.011	-0.004	28.826	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	160	PHE	0	0.012	0.009	22.536	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	161	THR	0	0.020	0.002	26.914	0.000	0.000	0.000	0.000	0.000	0.000
103	A	162	PHE	0	-0.039	-0.002	28.123	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	163	ASN	0	-0.079	-0.069	28.436	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	164	PHE	0	0.013	0.035	22.760	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	165	ALA	0	0.041	0.028	27.258	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	166	LYS	1	0.813	0.929	30.043	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	167	ASN	0	0.014	0.007	31.142	0.010	0.010	0.000	0.000	0.000	0.000
109	A	168	PRO	0	0.040	0.010	29.715	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	169	GLY	0	-0.012	-0.012	32.328	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	170	GLN	0	-0.031	-0.011	35.344	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.965	0.982	35.990	-0.062	-0.062	0.000	0.000	0.000	0.000
113	A	172	GLY	0	0.028	0.014	37.316	0.003	0.003	0.000	0.000	0.000	0.000
114	A	173	LEU	0	0.003	0.031	33.697	0.002	0.002	0.000	0.000	0.000	0.000
115	A	174	ASP	-1	-0.860	-0.945	37.010	0.071	0.071	0.000	0.000	0.000	0.000
116	A	175	LEU	0	0.020	0.014	38.117	0.005	0.005	0.000	0.000	0.000	0.000
117	A	176	GLU	-1	-0.824	-0.912	39.168	0.070	0.070	0.000	0.000	0.000	0.000
118	A	177	MET	0	0.007	0.023	33.176	0.006	0.006	0.000	0.000	0.000	0.000
119	A	178	ALA	0	-0.006	-0.014	34.446	0.007	0.007	0.000	0.000	0.000	0.000
120	A	179	ILE	0	0.026	0.015	35.602	0.004	0.004	0.000	0.000	0.000	0.000
121	A	180	ALA	0	0.006	0.024	33.543	0.003	0.003	0.000	0.000	0.000	0.000
122	A	181	TYR	0	0.004	-0.007	27.449	0.010	0.010	0.000	0.000	0.000	0.000
123	A	182	TRP	0	0.037	0.005	31.842	0.004	0.004	0.000	0.000	0.000	0.000
124	A	183	ASN	0	0.029	0.014	34.136	0.000	0.000	0.000	0.000	0.000	0.000
125	A	184	LEU	0	-0.039	0.011	26.831	0.001	0.001	0.000	0.000	0.000	0.000
126	A	185	VAL	0	-0.004	-0.013	27.892	0.004	0.004	0.000	0.000	0.000	0.000
127	A	186	LEU	0	0.006	-0.002	30.277	0.001	0.001	0.000	0.000	0.000	0.000
128	A	187	ASN	0	-0.059	-0.016	32.327	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	188	GLY	0	0.017	0.014	33.042	0.004	0.004	0.000	0.000	0.000	0.000
130	A	189	ARG	1	0.775	0.875	29.627	-0.119	-0.119	0.000	0.000	0.000	0.000
131	A	190	PHE	0	0.035	0.015	35.473	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	191	LYS	1	0.835	0.920	38.472	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	192	PHE	0	-0.016	-0.007	41.755	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	193	LEU	0	0.004	0.017	36.754	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	194	ASP	-1	-0.792	-0.910	40.904	0.070	0.070	0.000	0.000	0.000	0.000
136	A	195	LEU	0	0.008	0.011	42.962	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	196	TRP	0	0.039	0.010	40.050	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	197	ASN	0	0.020	-0.009	38.950	0.000	0.000	0.000	0.000	0.000	0.000
139	A	198	LYS	1	0.906	0.969	43.033	-0.051	-0.051	0.000	0.000	0.000	0.000
140	A	199	PHE	0	0.032	0.028	46.512	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	200	LEU	0	-0.011	0.002	42.221	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	201	LEU	0	-0.025	-0.022	43.233	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	202	GLU	-1	-0.886	-0.934	46.638	0.044	0.044	0.000	0.000	0.000	0.000
144	A	203	HIS	0	-0.062	-0.020	49.455	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	204	HIS	0	-0.041	-0.013	48.106	0.001	0.001	0.000	0.000	0.000	0.000
146	A	205	LYS	1	0.881	0.958	44.789	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	206	ARG	1	0.932	0.959	43.360	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	207	SER	0	-0.031	-0.021	40.721	0.004	0.004	0.000	0.000	0.000	0.000
149	A	208	ILE	0	0.053	0.034	38.687	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	209	PRO	0	0.004	-0.009	39.053	0.004	0.004	0.000	0.000	0.000	0.000
151	A	210	LYS	1	0.912	0.937	32.084	-0.110	-0.110	0.000	0.000	0.000	0.000
152	A	211	ASP	-1	-0.827	-0.895	36.901	0.075	0.075	0.000	0.000	0.000	0.000
153	A	212	THR	0	0.051	0.022	39.113	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	213	TRP	0	-0.015	-0.009	31.559	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	214	ASN	0	-0.010	-0.003	33.808	0.008	0.008	0.000	0.000	0.000	0.000
156	A	215	LEU	0	0.060	0.036	35.689	0.003	0.003	0.000	0.000	0.000	0.000
157	A	216	LEU	0	0.034	0.045	37.496	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	217	LEU	0	-0.042	0.003	31.706	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	218	ASP	-1	-0.735	-0.859	35.901	0.085	0.085	0.000	0.000	0.000	0.000
160	A	219	PHE	0	0.064	0.047	38.089	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	220	SER	0	-0.059	-0.035	36.905	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	221	THR	0	-0.064	-0.044	35.395	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	222	MET	0	0.018	0.039	38.490	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	223	ILE	0	-0.044	0.029	42.019	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	224	ALA	0	0.054	0.025	44.335	0.001	0.001	0.000	0.000	0.000	0.000
166	A	225	ASP	-1	-0.873	-0.948	46.027	0.054	0.054	0.000	0.000	0.000	0.000
167	A	226	ASP	-1	-0.813	-0.895	48.012	0.042	0.042	0.000	0.000	0.000	0.000
168	A	227	MET	0	-0.060	-0.037	46.972	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	228	SER	0	-0.059	-0.029	49.939	0.000	0.000	0.000	0.000	0.000	0.000
170	A	229	ASN	0	-0.043	-0.036	45.993	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	230	TYR	0	-0.077	-0.064	45.870	0.002	0.002	0.000	0.000	0.000	0.000
172	A	231	ASP	-1	-0.774	-0.869	49.487	0.039	0.039	0.000	0.000	0.000	0.000
173	A	232	GLU	-1	-0.831	-0.926	50.403	0.044	0.044	0.000	0.000	0.000	0.000
174	A	233	GLU	-1	-0.984	-0.965	52.350	0.035	0.035	0.000	0.000	0.000	0.000
175	A	234	GLY	0	-0.059	-0.014	49.396	0.000	0.000	0.000	0.000	0.000	0.000
176	A	235	ALA	0	-0.055	-0.055	45.626	0.000	0.000	0.000	0.000	0.000	0.000
177	A	236	TRP	0	-0.080	-0.033	41.226	0.006	0.006	0.000	0.000	0.000	0.000
178	A	237	PRO	0	-0.034	-0.016	42.162	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	238	VAL	0	0.082	0.041	45.355	0.000	0.000	0.000	0.000	0.000	0.000
180	A	239	LEU	0	-0.037	-0.009	43.599	0.000	0.000	0.000	0.000	0.000	0.000
181	A	240	ILE	0	-0.030	-0.028	41.588	0.001	0.001	0.000	0.000	0.000	0.000
182	A	241	ASP	-1	-0.697	-0.803	46.096	0.049	0.049	0.000	0.000	0.000	0.000
183	A	242	ASP	-1	-0.869	-0.927	49.650	0.046	0.046	0.000	0.000	0.000	0.000
184	A	243	PHE	0	-0.048	-0.013	45.574	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	244	VAL	0	0.013	0.003	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	245	GLU	-1	-0.920	-0.953	50.211	0.040	0.040	0.000	0.000	0.000	0.000
187	A	246	PHE	0	-0.010	-0.004	49.996	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	247	ALA	0	-0.009	-0.009	49.764	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	248	ARG	1	0.937	0.973	51.861	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	249	PRO	0	-0.040	-0.009	53.974	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	250	GLN	0	-0.020	-0.020	52.711	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	251	ILE	0	-0.072	-0.003	50.146	0.000	0.000	0.000	0.000	0.000	0.000
193	A	252	ALA	0	-0.031	-0.047	53.590	0.000	0.000	0.000	0.000	0.000	0.000
194	A	0	NME	0	-0.038	0.007	57.117	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	4	HOH	0	-0.053	-0.050	21.869	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	5	HOH	0	-0.021	-0.007	31.477	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	6	HOH	0	-0.068	-0.040	22.754	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	7	HOH	0	0.028	0.017	24.847	0.005	0.005	0.000	0.000	0.000	0.000
199	A	9	HOH	0	-0.060	-0.073	28.864	0.001	0.001	0.000	0.000	0.000	0.000
200	A	10	HOH	0	0.011	0.006	34.983	0.002	0.002	0.000	0.000	0.000	0.000
201	A	13	HOH	0	-0.013	-0.014	22.084	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	14	HOH	0	0.022	0.010	47.969	0.001	0.001	0.000	0.000	0.000	0.000
203	A	15	HOH	0	-0.013	-0.015	21.581	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	20	HOH	0	-0.040	-0.039	33.532	0.003	0.003	0.000	0.000	0.000	0.000
205	A	21	HOH	0	-0.027	-0.036	30.233	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	22	HOH	0	0.017	0.007	33.962	0.003	0.003	0.000	0.000	0.000	0.000
207	A	23	HOH	0	-0.034	-0.021	11.544	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	26	HOH	0	-0.049	-0.036	28.943	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	27	HOH	0	-0.046	-0.026	41.016	0.000	0.000	0.000	0.000	0.000	0.000
210	A	28	HOH	0	-0.032	-0.040	16.549	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	29	HOH	0	-0.003	-0.017	13.907	0.002	0.002	0.000	0.000	0.000	0.000
212	A	36	HOH	0	0.003	0.003	27.571	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	37	HOH	0	0.011	0.004	33.090	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	38	HOH	0	-0.037	-0.020	17.067	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	44	HOH	0	-0.021	0.001	14.738	-0.014	-0.014	0.000	0.000	0.000	0.000
216	A	46	HOH	0	0.006	0.011	9.625	0.005	0.005	0.000	0.000	0.000	0.000
217	A	49	HOH	0	-0.051	-0.037	28.857	0.002	0.002	0.000	0.000	0.000	0.000
218	A	51	HOH	0	-0.072	-0.052	43.273	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	53	HOH	0	0.015	0.011	28.024	0.000	0.000	0.000	0.000	0.000	0.000
220	A	54	HOH	0	0.037	0.021	22.218	0.002	0.002	0.000	0.000	0.000	0.000
221	A	56	HOH	0	-0.033	-0.039	8.077	0.006	0.006	0.000	0.000	0.000	0.000
222	A	57	HOH	0	-0.065	-0.043	38.011	0.001	0.001	0.000	0.000	0.000	0.000
223	A	260	HOH	0	-0.027	-0.026	31.965	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	262	HOH	0	0.002	-0.010	40.118	0.000	0.000	0.000	0.000	0.000	0.000
225	A	264	HOH	0	-0.021	-0.014	37.365	0.002	0.002	0.000	0.000	0.000	0.000
226	A	266	HOH	0	-0.006	0.000	27.993	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	268	HOH	0	-0.012	0.005	21.494	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	269	HOH	0	-0.017	-0.028	36.248	0.001	0.001	0.000	0.000	0.000	0.000
229	A	270	HOH	0	-0.004	0.000	36.130	0.002	0.002	0.000	0.000	0.000	0.000
230	A	272	HOH	0	-0.016	-0.013	20.549	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	273	HOH	0	-0.036	-0.030	40.613	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	274	HOH	0	0.019	0.021	42.179	0.001	0.001	0.000	0.000	0.000	0.000
233	A	276	HOH	0	-0.006	-0.010	20.301	0.005	0.005	0.000	0.000	0.000	0.000
234	A	277	HOH	0	0.036	0.026	29.740	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	278	HOH	0	-0.047	-0.045	24.054	0.000	0.000	0.000	0.000	0.000	0.000
236	A	279	HOH	0	-0.036	-0.034	22.738	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	281	HOH	0	-0.021	-0.015	39.052	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	283	HOH	0	0.004	0.004	41.298	0.000	0.000	0.000	0.000	0.000	0.000
239	A	284	HOH	0	-0.029	-0.022	29.042	0.001	0.001	0.000	0.000	0.000	0.000
240	A	285	HOH	0	-0.041	-0.033	23.194	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	288	HOH	0	-0.031	-0.020	17.626	0.003	0.003	0.000	0.000	0.000	0.000
242	A	289	HOH	0	-0.021	-0.022	16.389	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	290	HOH	0	0.010	0.011	35.494	0.000	0.000	0.000	0.000	0.000	0.000
244	A	291	HOH	0	-0.030	-0.023	23.947	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	293	HOH	0	-0.033	-0.032	32.175	0.003	0.003	0.000	0.000	0.000	0.000
246	A	294	HOH	0	0.052	0.029	24.024	0.006	0.006	0.000	0.000	0.000	0.000
247	A	295	HOH	0	-0.049	-0.024	26.290	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	296	HOH	0	0.034	0.026	47.603	0.001	0.001	0.000	0.000	0.000	0.000
249	A	298	HOH	0	-0.039	-0.030	23.031	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	299	HOH	0	0.014	0.012	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	302	HOH	0	0.041	0.024	31.820	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	303	HOH	0	-0.030	-0.026	20.695	0.000	0.000	0.000	0.000	0.000	0.000
253	A	304	HOH	0	-0.030	-0.030	35.365	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	306	HOH	0	0.003	0.009	19.320	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	307	HOH	0	0.009	0.020	39.193	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	308	HOH	0	0.021	-0.004	46.060	0.001	0.001	0.000	0.000	0.000	0.000
257	A	309	HOH	0	-0.034	-0.019	16.893	0.002	0.002	0.000	0.000	0.000	0.000
258	A	311	HOH	0	-0.021	-0.010	34.296	0.001	0.001	0.000	0.000	0.000	0.000
259	A	313	HOH	0	-0.036	-0.017	27.718	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	314	HOH	0	-0.012	-0.017	6.514	-0.293	-0.293	0.000	0.000	0.000	0.000
261	A	316	HOH	0	-0.059	-0.052	20.175	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	317	HOH	0	-0.009	-0.011	28.811	0.003	0.003	0.000	0.000	0.000	0.000
263	A	319	HOH	0	-0.060	-0.046	53.492	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	320	HOH	0	-0.009	-0.012	41.079	0.001	0.001	0.000	0.000	0.000	0.000
265	A	321	HOH	0	-0.014	-0.012	25.737	0.002	0.002	0.000	0.000	0.000	0.000
266	A	322	HOH	0	0.014	0.008	34.813	0.003	0.003	0.000	0.000	0.000	0.000
267	A	323	HOH	0	-0.022	-0.007	21.879	0.006	0.006	0.000	0.000	0.000	0.000
268	A	324	HOH	0	-0.032	-0.027	14.264	-0.015	-0.015	0.000	0.000	0.000	0.000
269	A	325	HOH	0	-0.033	-0.031	52.978	0.000	0.000	0.000	0.000	0.000	0.000
270	A	327	HOH	0	-0.015	0.011	24.833	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	328	HOH	0	0.028	0.021	27.493	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	329	HOH	0	-0.035	-0.044	42.843	0.000	0.000	0.000	0.000	0.000	0.000
273	A	330	HOH	0	-0.003	-0.002	44.615	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	332	HOH	0	0.033	0.022	8.401	-0.115	-0.115	0.000	0.000	0.000	0.000
275	A	334	HOH	0	-0.017	-0.003	35.212	0.002	0.002	0.000	0.000	0.000	0.000
276	A	335	HOH	0	0.015	0.018	40.072	0.001	0.001	0.000	0.000	0.000	0.000
277	A	337	HOH	0	-0.023	-0.032	26.089	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	338	HOH	0	-0.051	-0.046	51.847	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	339	HOH	0	-0.021	-0.023	22.969	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	345	HOH	0	-0.062	-0.040	53.655	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	351	HOH	0	-0.035	-0.030	8.665	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	352	HOH	0	0.044	0.031	34.046	0.000	0.000	0.000	0.000	0.000	0.000
283	A	354	HOH	0	-0.036	-0.042	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	355	HOH	0	-0.031	-0.039	18.515	0.002	0.002	0.000	0.000	0.000	0.000
285	A	356	HOH	0	-0.026	-0.023	29.422	0.003	0.003	0.000	0.000	0.000	0.000
286	A	368	HOH	0	-0.028	-0.026	54.491	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	369	HOH	0	-0.022	-0.010	13.744	0.000	0.000	0.000	0.000	0.000	0.000
288	A	376	HOH	0	-0.027	-0.032	42.297	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	389	HOH	0	0.059	0.049	17.974	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	391	HOH	0	-0.052	-0.034	13.743	-0.029	-0.029	0.000	0.000	0.000	0.000
291	A	392	HOH	0	0.039	0.030	27.545	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	393	HOH	0	-0.026	-0.015	24.141	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	395	HOH	0	-0.010	-0.014	12.863	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	397	HOH	0	-0.014	-0.003	29.813	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	405	HOH	0	-0.060	-0.057	21.858	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	412	HOH	0	0.022	0.025	31.915	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	414	HOH	0	-0.042	-0.051	26.736	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	421	HOH	0	-0.052	-0.044	23.396	0.003	0.003	0.000	0.000	0.000	0.000
299	A	428	HOH	0	-0.030	-0.035	15.672	0.023	0.023	0.000	0.000	0.000	0.000
300	A	446	HOH	0	-0.005	-0.009	15.127	0.010	0.010	0.000	0.000	0.000	0.000
301	A	449	HOH	0	-0.046	-0.050	25.652	0.001	0.001	0.000	0.000	0.000	0.000
302	A	452	HOH	0	-0.013	-0.010	25.584	0.004	0.004	0.000	0.000	0.000	0.000
303	A	457	HOH	0	-0.054	-0.036	54.076	0.000	0.000	0.000	0.000	0.000	0.000
304	A	459	HOH	0	0.019	0.006	25.622	0.001	0.001	0.000	0.000	0.000	0.000
305	A	470	HOH	0	-0.031	-0.025	20.665	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	473	HOH	0	0.019	0.018	5.321	-0.174	-0.174	0.000	0.000	0.000	0.000
307	A	477	HOH	0	-0.067	-0.052	50.923	0.001	0.001	0.000	0.000	0.000	0.000
308	A	479	HOH	0	-0.060	-0.047	3.578	-0.054	0.066	0.008	-0.046	-0.082	0.000
309	A	480	HOH	0	-0.016	-0.007	48.705	0.001	0.001	0.000	0.000	0.000	0.000
310	A	486	HOH	0	-0.025	-0.021	53.049	0.000	0.000	0.000	0.000	0.000	0.000
311	A	488	HOH	0	-0.032	-0.023	29.169	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	494	HOH	0	0.068	0.057	46.546	0.001	0.001	0.000	0.000	0.000	0.000
313	A	496	HOH	0	-0.012	-0.014	53.140	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	497	HOH	0	-0.021	-0.019	22.117	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	498	HOH	0	-0.034	-0.024	2.856	-1.023	-0.299	0.076	-0.424	-0.376	0.000
316	A	505	HOH	0	-0.015	-0.020	41.303	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	509	HOH	0	-0.064	-0.041	19.789	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	512	HOH	0	-0.051	-0.033	38.109	0.001	0.001	0.000	0.000	0.000	0.000
319	A	517	HOH	0	-0.060	-0.059	21.919	0.011	0.011	0.000	0.000	0.000	0.000
320	A	520	HOH	0	0.000	-0.008	13.333	0.000	0.000	0.000	0.000	0.000	0.000
321	A	525	HOH	0	-0.053	-0.038	40.072	0.000	0.000	0.000	0.000	0.000	0.000
322	A	527	HOH	0	0.016	0.012	19.843	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	531	HOH	0	-0.031	-0.018	27.568	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	536	HOH	0	-0.048	-0.028	28.310	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	555	HOH	0	-0.007	-0.007	21.035	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	556	HOH	0	-0.039	-0.029	55.499	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	575	HOH	0	-0.026	-0.026	23.273	0.001	0.001	0.000	0.000	0.000	0.000
328	A	591	HOH	0	-0.013	-0.014	34.673	0.002	0.002	0.000	0.000	0.000	0.000
329	A	592	HOH	0	-0.003	-0.008	35.473	0.002	0.002	0.000	0.000	0.000	0.000
330	A	594	HOH	0	0.016	-0.011	1.885	-0.374	-0.587	3.662	-2.288	-1.161	-0.017
331	A	595	HOH	0	0.008	0.012	41.731	0.002	0.002	0.000	0.000	0.000	0.000
332	A	596	HOH	0	-0.036	-0.035	4.864	1.145	1.173	0.000	-0.001	-0.026	0.000
333	B	17	HOH	0	-0.036	-0.026	15.122	-0.007	-0.007	0.000	0.000	0.000	0.000
334	B	298	HOH	0	-0.035	-0.030	15.278	-0.018	-0.018	0.000	0.000	0.000	0.000
335	B	436	HOH	0	-0.019	-0.015	7.946	-0.073	-0.073	0.000	0.000	0.000	0.000
336	B	462	HOH	0	-0.014	-0.012	10.065	-0.030	-0.030	0.000	0.000	0.000	0.000
337	C	58	HOH	0	-0.025	-0.034	49.228	0.001	0.001	0.000	0.000	0.000	0.000
338	C	59	HOH	0	0.007	0.013	38.594	-0.001	-0.001	0.000	0.000	0.000	0.000
339	C	524	HOH	0	0.028	0.026	46.547	0.000	0.000	0.000	0.000	0.000	0.000
340	D	196	HOH	0	0.037	0.023	4.969	0.215	0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:GLY)