FMO DATABASE

FMODB ID: P4NJN

Calculation Name: 1UAI-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UAI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RB42

Base Structure: X-ray

Registration Date: 2018-02-15

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	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	222
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-2688188.255284
FMO2-HF: Nuclear repulsion	2602693.854947
FMO2-HF: Total energy	-85494.400337
FMO2-MP2: Total energy	-85744.420119

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:ACE)

Summations of interaction energy for fragment #1(A:1: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.
2.169	3.272	2.908	-1.542	-2.468	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.023

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	3	PRO	0	-0.025	-0.049	3.137	0.077	1.490	0.089	-0.702	-0.801	-0.001
4	A	51	CYS	0	-0.025	-0.012	3.951	0.667	0.870	0.004	-0.044	-0.162	0.000
5	A	5	ASP	-1	-0.843	-0.902	5.974	-1.099	-1.099	0.000	0.000	0.000	0.000
6	A	6	TYR	0	-0.009	-0.022	5.907	0.227	0.227	0.000	0.000	0.000	0.000
7	A	7	PRO	0	-0.034	-0.025	6.297	0.134	0.134	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.016	0.011	6.827	0.065	0.065	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.022	0.025	2.376	0.419	-0.208	2.816	-0.795	-1.393	-0.005
10	A	10	GLN	0	-0.095	-0.057	3.772	0.288	0.402	-0.001	-0.001	-0.112	0.000
11	A	11	LEU	0	-0.076	-0.042	6.874	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.817	-0.885	8.091	0.836	0.836	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.074	-0.058	9.453	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.023	0.015	11.239	-0.077	-0.077	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.842	-0.928	12.874	0.228	0.228	0.000	0.000	0.000	0.000
16	A	16	TRP	0	-0.051	-0.033	14.152	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.924	0.973	16.045	-0.088	-0.088	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.025	-0.012	15.866	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.036	-0.027	18.026	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.034	-0.023	17.750	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.005	0.001	21.589	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.029	0.023	21.063	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.033	0.017	25.122	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.014	0.004	26.752	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.020	-0.015	30.328	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.043	0.028	32.792	0.001	0.001	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.946	0.978	28.072	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.021	-0.003	25.887	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.013	-0.016	22.410	0.001	0.001	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.827	-0.898	20.950	0.074	0.074	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.049	-0.011	15.498	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.895	-0.959	17.293	0.110	0.110	0.000	0.000	0.000	0.000
33	A	33	GLN	0	0.023	0.026	11.066	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.065	0.015	13.165	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.004	-0.011	12.236	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.067	-0.046	11.915	-0.032	-0.032	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.912	-0.954	7.291	0.709	0.709	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.061	-0.017	7.350	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.015	0.005	9.439	-0.073	-0.073	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.023	-0.011	11.109	0.025	0.025	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.071	-0.026	13.055	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.026	0.042	16.461	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	PRO	0	-0.052	-0.042	17.697	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.018	-0.014	18.702	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.075	0.059	12.404	0.013	0.013	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.020	0.006	12.435	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.090	0.084	7.621	0.080	0.080	0.000	0.000	0.000	0.000
48	A	48	ASN	0	0.000	-0.007	10.910	-0.050	-0.050	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.045	0.005	12.716	-0.032	-0.032	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.889	0.933	14.389	0.027	0.027	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.004	-0.009	10.182	0.027	0.027	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.075	0.024	11.203	0.064	0.064	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.026	0.014	10.307	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.078	-0.039	12.657	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PHE	0	0.035	0.015	14.917	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.837	0.910	18.276	0.024	0.024	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.049	0.025	21.484	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.009	0.014	24.608	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.001	0.006	27.776	0.003	0.003	0.000	0.000	0.000	0.000
60	A	61	ASN	0	-0.011	-0.034	30.046	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.034	-0.002	28.061	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.020	-0.013	27.557	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.012	-0.010	28.319	0.005	0.005	0.000	0.000	0.000	0.000
64	A	65	THR	0	0.040	0.006	30.583	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.023	-0.013	31.957	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	GLY	0	-0.011	-0.005	34.208	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.083	-0.022	35.341	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.070	0.028	33.847	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.031	0.000	30.650	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.002	0.015	27.366	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.886	0.921	23.442	-0.051	-0.051	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.009	-0.006	18.739	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.833	-0.919	19.751	0.080	0.080	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.053	0.036	14.347	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.818	0.898	18.498	-0.119	-0.119	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.728	-0.861	19.682	0.163	0.163	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.041	-0.001	18.681	-0.033	-0.033	0.000	0.000	0.000	0.000
78	A	79	THR	0	0.003	-0.008	20.297	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.913	-0.958	20.858	0.148	0.148	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.041	0.023	16.386	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.024	-0.024	16.589	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.976	-0.958	17.932	0.123	0.123	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.969	-0.976	20.760	0.090	0.090	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.883	0.913	22.553	-0.064	-0.064	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.032	0.035	22.835	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.000	-0.016	24.762	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	TRP	0	-0.026	-0.017	25.012	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.025	0.005	29.683	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	90	ALA	0	0.054	0.030	31.998	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.048	-0.038	33.977	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.027	0.006	34.797	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.081	0.050	31.455	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.090	-0.051	28.507	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	HIS	1	0.795	0.877	26.474	-0.102	-0.102	0.000	0.000	0.000	0.000
95	A	96	THR	0	-0.007	-0.005	23.490	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	MET	0	0.025	0.044	20.232	0.018	0.018	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.072	-0.043	20.014	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	99	PHE	0	0.036	0.016	18.341	0.027	0.027	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.819	0.890	17.395	-0.176	-0.176	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.807	-0.915	17.624	0.115	0.115	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.004	0.001	19.712	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.060	0.035	21.443	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.011	-0.026	20.493	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	HIS	0	-0.040	-0.018	23.982	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.014	-0.002	26.563	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.014	0.009	29.416	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.849	-0.944	31.591	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.031	0.010	35.090	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.817	0.893	35.390	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	111	PRO	0	0.024	0.026	33.053	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	HIS	0	0.022	0.003	32.422	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.046	-0.012	24.893	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.022	-0.010	26.367	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.026	0.011	23.424	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.037	0.022	22.193	0.012	0.012	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.062	-0.055	23.954	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.006	0.016	25.344	0.012	0.012	0.000	0.000	0.000	0.000
118	A	119	HIS	0	-0.048	-0.014	27.935	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.763	-0.892	29.359	0.066	0.066	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.071	-0.042	31.686	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.997	-0.993	33.587	0.044	0.044	0.000	0.000	0.000	0.000
122	A	123	ASP	-1	-0.935	-0.984	33.563	0.043	0.043	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.919	-0.939	31.163	0.057	0.057	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.008	-0.004	31.466	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.094	-0.070	30.309	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.019	0.007	28.394	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	PHE	0	-0.032	-0.005	26.287	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.879	0.909	27.814	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.007	0.007	28.374	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.801	-0.880	30.733	0.026	0.026	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.008	0.006	33.349	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.009	-0.011	32.425	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.028	-0.011	33.961	0.002	0.002	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.019	0.010	28.452	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	TYR	0	0.011	-0.008	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.013	0.012	30.080	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	THR	0	-0.001	-0.002	32.573	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.951	0.969	34.377	-0.040	-0.040	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.011	0.018	35.671	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.850	-0.921	36.442	0.036	0.036	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.937	-0.963	38.901	0.032	0.032	0.000	0.000	0.000	0.000
142	A	143	THR	0	0.001	-0.036	36.090	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	HIS	1	0.790	0.867	36.235	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	145	HIS	0	0.019	0.052	36.472	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.933	0.971	35.930	-0.044	-0.044	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.004	0.007	35.672	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	VAL	0	-0.052	-0.030	31.036	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	THR	0	0.005	-0.006	32.018	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.032	0.024	34.726	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.945	-0.979	35.132	0.020	0.020	0.000	0.000	0.000	0.000
151	A	152	TYR	0	-0.030	-0.020	24.890	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.942	0.970	29.755	-0.024	-0.024	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.042	0.017	27.100	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.019	-0.018	23.302	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.029	0.002	23.299	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.018	0.003	19.358	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.062	-0.016	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.830	-0.912	21.572	0.154	0.154	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.009	0.018	22.653	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.902	0.953	23.187	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	162	PHE	0	0.046	0.038	24.878	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.008	-0.014	26.347	0.009	0.009	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.014	0.004	28.900	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.041	0.018	30.911	0.005	0.005	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.015	0.007	33.646	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.003	0.003	36.437	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.827	0.902	36.135	-0.056	-0.056	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.062	0.043	30.963	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.844	0.925	31.914	-0.068	-0.068	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.070	0.038	29.098	0.007	0.007	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.043	-0.035	28.054	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.064	0.025	27.748	0.004	0.004	0.000	0.000	0.000	0.000
173	A	174	ASN	0	0.019	-0.003	26.021	0.002	0.002	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.013	0.008	27.561	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	VAL	0	-0.006	0.008	28.994	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.050	-0.023	31.948	0.002	0.002	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.028	-0.021	32.008	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	179	THR	0	0.011	-0.015	34.204	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.014	-0.012	34.791	0.005	0.005	0.000	0.000	0.000	0.000
180	A	181	ILE	0	0.022	0.023	34.333	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.048	-0.025	36.822	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.010	-0.005	33.720	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.003	-0.020	37.020	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.028	0.048	36.059	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.018	-0.024	34.086	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.039	0.020	31.654	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.036	-0.007	29.599	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.039	-0.011	24.625	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.025	0.000	22.061	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.862	0.928	21.542	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.030	0.009	18.555	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.019	0.027	19.016	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.004	0.002	19.894	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	195	TYR	0	0.035	0.013	22.586	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	THR	0	0.028	-0.020	25.827	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	GLN	0	-0.057	-0.022	28.274	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.025	0.003	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	ASN	0	0.066	0.040	32.194	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	206	CYS	0	-0.015	-0.018	34.384	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.076	-0.032	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.028	-0.006	36.950	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	SER	0	-0.013	-0.003	35.288	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.029	0.010	37.295	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.078	0.019	35.104	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	SER	0	0.023	0.012	32.511	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	208	SER	0	0.068	0.020	27.379	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.065	-0.043	27.647	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	ASN	0	0.011	0.028	29.556	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	TYR	0	0.001	-0.027	24.388	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	GLY	0	0.052	0.052	26.428	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.020	-0.022	20.370	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.006	0.018	19.457	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.049	-0.031	16.759	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	216	LEU	0	-0.003	0.000	14.731	0.001	0.001	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.036	-0.034	13.497	0.002	0.002	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.897	0.955	13.089	-0.206	-0.206	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.046	0.025	13.931	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.004	-0.004	14.582	0.071	0.071	0.000	0.000	0.000	0.000
219	A	221	VAL	0	0.049	0.029	17.108	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	222	THR	0	-0.044	-0.015	19.336	0.015	0.015	0.000	0.000	0.000	0.000
221	A	223	HIS	0	0.062	0.024	22.002	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	224	SER	-1	-0.881	-0.920	25.189	0.118	0.118	0.000	0.000	0.000	0.000

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