FMO DATABASE

FMODB ID: G5LQ1

Calculation Name: 1ULY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULY

Chain ID: A

ChEMBL ID:

UniProt ID: O59595

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2127252.334178
FMO2-HF: Nuclear repulsion	2049154.960095
FMO2-HF: Total energy	-78097.374084
FMO2-MP2: Total energy	-78327.556058

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-19.18	-22.017	25.557	-12.147	-10.573	-0.085

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.016

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	4	LYS	1	0.860	0.932	2.874	-0.486	3.120	0.016	-1.989	-1.633	0.010
4	A	5	VAL	0	-0.085	-0.041	3.302	1.615	2.162	0.003	-0.212	-0.338	0.001
5	A	6	LYS	1	0.980	1.003	2.280	-4.772	-4.631	2.614	-1.365	-1.390	-0.013
6	A	7	VAL	0	-0.051	-0.023	4.187	0.728	0.813	-0.001	-0.019	-0.065	0.000
7	A	8	ILE	0	-0.053	-0.034	7.146	0.330	0.330	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.008	-0.023	9.854	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.863	-0.923	12.638	0.100	0.100	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.034	-0.005	14.591	-0.065	-0.065	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.802	-0.899	17.756	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.030	0.010	12.195	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.044	-0.034	14.149	-0.064	-0.064	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.836	0.926	15.933	0.010	0.010	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.014	0.014	17.448	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.075	-0.036	12.332	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.050	-0.025	17.115	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.866	-0.919	19.750	-0.179	-0.179	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.858	-0.942	21.408	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.054	-0.035	22.680	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.921	0.943	18.967	0.163	0.163	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.936	0.988	18.001	0.282	0.282	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.921	0.958	18.412	0.192	0.192	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.031	0.031	18.158	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.028	0.021	13.487	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.914	0.954	15.485	0.374	0.374	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.027	0.004	17.380	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.023	-0.019	15.174	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.879	0.952	13.250	0.813	0.813	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.051	-0.009	15.096	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.966	0.986	16.538	0.285	0.285	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.884	-0.939	16.295	-0.304	-0.304	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.068	-0.040	17.796	0.049	0.049	0.000	0.000	0.000	0.000
34	A	35	THR	0	0.029	0.017	20.805	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.019	-0.004	23.504	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.027	-0.034	25.126	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.014	0.016	24.042	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.005	0.004	20.709	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.085	-0.051	24.725	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.886	-0.950	28.084	-0.128	-0.128	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.026	-0.008	24.843	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.070	-0.059	23.104	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.034	0.044	27.484	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.877	0.946	27.948	0.165	0.165	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.041	0.041	30.145	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.089	0.028	29.270	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.051	0.016	28.669	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.029	0.013	27.825	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.009	-0.004	23.714	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.012	0.005	24.082	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.041	0.019	24.416	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.007	0.020	22.070	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.002	-0.009	19.136	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.950	-0.967	19.460	-0.081	-0.081	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.990	0.995	20.281	0.094	0.094	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.014	-0.010	15.768	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.898	0.950	15.382	0.044	0.044	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.968	-0.978	16.020	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.017	0.006	15.338	0.027	0.027	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.034	0.015	12.193	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.057	-0.033	10.710	-0.136	-0.136	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.044	-0.020	11.752	-0.149	-0.149	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.837	-0.925	10.793	-0.142	-0.142	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.079	-0.055	14.429	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.875	0.970	11.398	0.554	0.554	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.959	0.987	16.248	0.208	0.208	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.035	-0.019	19.821	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.838	-0.920	23.342	-0.106	-0.106	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.005	0.012	26.515	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.916	0.975	26.701	0.134	0.134	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.022	0.018	31.285	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.013	-0.013	34.998	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.015	0.010	30.462	0.004	0.004	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.000	0.004	27.296	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.855	-0.913	25.946	-0.124	-0.124	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.938	0.962	21.208	0.069	0.069	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.063	-0.043	19.596	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.035	0.006	17.204	0.020	0.020	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.040	-0.006	14.157	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.828	0.901	9.872	1.231	1.231	0.000	0.000	0.000	0.000
81	A	82	THR	0	0.015	0.003	6.843	0.024	0.024	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.044	0.020	4.968	-0.302	-0.302	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.850	-0.898	6.676	-1.263	-1.263	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.083	-0.044	7.256	0.611	0.611	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.035	-0.018	6.932	-0.447	-0.447	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.051	0.021	8.059	0.169	0.169	0.000	0.000	0.000	0.000
87	A	88	ILE	0	0.001	0.003	10.203	0.062	0.062	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.083	0.028	12.945	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.059	-0.026	15.655	0.025	0.025	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.055	-0.058	18.736	0.016	0.016	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.018	0.007	15.072	0.011	0.011	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.003	0.000	19.246	0.021	0.021	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.794	-0.889	21.340	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.873	-0.947	23.067	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.883	-0.953	24.689	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.038	-0.029	18.591	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.874	0.947	22.965	0.040	0.040	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.032	0.013	25.119	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.015	0.060	22.792	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.023	-0.015	23.117	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.941	0.960	24.650	0.064	0.064	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.038	-0.042	27.857	0.004	0.004	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.892	0.944	19.882	0.227	0.227	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.003	-0.008	25.953	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.989	0.994	28.805	0.078	0.078	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.002	0.019	29.952	0.001	0.001	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.894	0.937	26.608	0.167	0.167	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.056	0.041	31.776	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.901	-0.946	34.719	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.075	-0.039	32.062	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.036	0.014	31.691	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.959	0.991	37.236	0.072	0.072	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.860	0.940	38.993	0.089	0.089	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.045	-0.028	36.404	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.009	0.016	40.650	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.046	-0.011	38.552	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.034	-0.028	41.527	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.004	-0.009	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.734	-0.850	40.611	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.924	-0.981	37.888	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.050	-0.040	36.718	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.875	-0.941	36.381	-0.057	-0.057	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.010	-0.010	33.416	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.009	0.003	30.820	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.033	-0.018	31.107	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.009	0.007	30.920	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	MET	0	-0.009	-0.010	28.959	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.804	-0.890	26.627	-0.099	-0.099	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.971	0.995	25.908	0.043	0.043	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.010	0.018	25.706	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.063	0.026	22.900	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.025	-0.015	21.508	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.775	0.858	20.931	0.054	0.054	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.887	-0.951	20.505	-0.207	-0.207	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.086	-0.052	16.248	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.875	-0.940	15.963	-0.102	-0.102	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.005	0.009	16.402	0.015	0.015	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.015	-0.007	13.121	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.012	0.001	11.382	-0.095	-0.095	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.901	0.963	11.248	0.033	0.033	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.020	-0.002	11.460	0.053	0.053	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.025	-0.021	8.663	-0.068	-0.068	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.973	0.989	7.121	-0.678	-0.678	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.008	0.011	7.188	0.249	0.249	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.014	-0.018	6.604	0.054	0.054	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.873	-0.943	2.383	-2.198	-1.239	1.332	-1.012	-1.279	-0.003
147	A	148	GLU	-1	-0.929	-0.956	3.411	0.275	1.044	0.031	-0.318	-0.481	-0.002
148	A	149	LYS	1	0.867	0.934	5.946	-0.242	-0.242	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.689	-0.851	1.767	-14.958	-23.902	21.562	-7.232	-5.387	-0.078
150	A	151	ASP	-1	-0.910	-0.944	5.466	0.340	0.340	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.092	-0.047	7.413	0.065	0.065	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.012	-0.005	8.341	0.021	0.021	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.899	0.950	8.498	0.208	0.208	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.956	-0.970	9.456	-0.427	-0.427	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.035	0.032	11.635	0.051	0.051	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.034	-0.037	11.591	-0.162	-0.162	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.047	-0.018	9.271	-0.209	-0.209	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.943	-0.962	11.842	-0.507	-0.507	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.798	-0.881	15.062	-0.480	-0.480	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.012	-0.003	8.941	0.005	0.005	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.065	-0.029	11.871	0.021	0.021	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.920	0.946	13.246	0.546	0.546	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.014	0.011	13.876	0.070	0.070	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.014	-0.017	9.474	0.065	0.065	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.868	-0.935	14.031	-0.383	-0.383	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.009	0.016	17.334	0.067	0.067	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.018	-0.014	14.022	0.045	0.045	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.027	-0.016	16.147	0.062	0.062	0.000	0.000	0.000	0.000
169	A	170	THR	0	0.003	-0.009	17.848	0.042	0.042	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.046	-0.033	20.784	0.029	0.029	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.922	-0.978	18.240	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.036	0.026	21.325	0.023	0.023	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.039	-0.015	23.537	0.016	0.016	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.852	0.929	20.712	0.105	0.105	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.767	-0.843	25.329	-0.046	-0.046	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.881	-0.967	27.267	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.851	-0.904	29.121	-0.044	-0.044	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.029	-0.020	25.502	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.038	0.024	28.683	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-1.017	-1.006	31.088	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.030	-0.023	28.828	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.009	-0.002	29.271	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.879	0.929	31.707	0.064	0.064	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.903	0.955	35.141	0.058	0.058	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.041	0.030	30.744	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.003	0.007	34.716	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.099	-0.057	36.685	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.003	-0.013	36.559	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.031	-0.012	33.951	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.886	0.974	38.033	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)