FMO DATABASE

FMODB ID: 898JY

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	OptHSide
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	-2128618.736121
FMO2-HF: Nuclear repulsion	2050519.604787
FMO2-HF: Total energy	-78099.131334
FMO2-MP2: Total energy	-78329.279659

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.
-16.911	-10.727	9.57	-7.514	-8.242	-0.047

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 : 0.037 / q_NPA : 0.026

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	0.834	0.924	3.415	-0.768	2.864	-0.019	-2.063	-1.549	0.011
4	A	5	VAL	0	-0.066	-0.045	3.217	1.538	2.082	0.003	-0.213	-0.335	0.001
5	A	6	LYS	1	0.972	1.001	2.372	-4.217	-3.946	2.325	-1.230	-1.367	-0.013
6	A	7	VAL	0	-0.047	-0.028	4.218	0.578	0.668	-0.001	-0.020	-0.070	0.000
7	A	8	ILE	0	-0.062	-0.038	7.156	0.282	0.282	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.026	-0.013	9.836	0.018	0.018	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.842	-0.916	12.592	0.064	0.064	0.000	0.000	0.000	0.000
10	A	11	PRO	0	0.040	-0.003	14.544	-0.062	-0.062	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.778	-0.881	17.673	-0.060	-0.060	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.012	0.000	12.184	-0.040	-0.040	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.040	-0.027	14.054	-0.060	-0.060	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.785	0.881	15.922	0.011	0.011	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.027	0.005	17.589	-0.012	-0.012	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.051	-0.023	12.459	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.038	-0.020	17.089	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.786	-0.867	19.765	-0.185	-0.185	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.804	-0.906	21.430	-0.235	-0.235	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.052	-0.054	22.713	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.896	0.936	18.866	0.167	0.167	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.908	0.982	18.033	0.258	0.258	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.828	0.901	18.455	0.176	0.176	0.000	0.000	0.000	0.000
24	A	25	ILE	0	0.030	0.024	18.165	-0.018	-0.018	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.022	0.016	13.364	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.929	0.962	15.535	0.333	0.333	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.026	0.006	17.440	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.018	-0.013	15.170	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.876	0.949	12.250	0.824	0.824	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.082	-0.031	15.161	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.937	0.977	16.914	0.296	0.296	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.828	-0.905	16.048	-0.322	-0.322	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.073	-0.040	17.796	0.052	0.052	0.000	0.000	0.000	0.000
34	A	35	THR	0	-0.024	-0.023	20.797	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.013	-0.009	23.504	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.015	-0.028	25.131	0.003	0.003	0.000	0.000	0.000	0.000
37	A	38	GLN	0	0.029	0.011	24.187	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.024	0.012	20.732	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.097	-0.058	24.753	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.892	-0.950	28.108	-0.130	-0.130	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.034	-0.014	24.808	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.060	-0.048	23.473	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	GLY	0	0.028	0.040	27.524	0.007	0.007	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.883	0.950	27.489	0.170	0.170	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.050	0.035	30.169	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	PRO	0	0.089	0.033	29.271	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.051	0.011	28.666	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.013	0.009	28.171	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	0.026	0.005	23.742	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.012	0.010	24.077	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.030	0.012	24.397	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	53	HIS	0	0.007	0.016	22.145	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.004	-0.007	19.238	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.799	-0.890	19.437	-0.116	-0.116	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.893	0.935	20.243	0.096	0.096	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.005	-0.008	15.698	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.768	0.875	15.351	0.067	0.067	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.885	-0.922	15.902	-0.064	-0.064	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.002	0.008	15.356	0.028	0.028	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.043	0.020	12.133	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.081	-0.029	10.668	-0.153	-0.153	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.014	-0.016	11.746	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.807	-0.887	10.253	-0.383	-0.383	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.051	-0.039	14.347	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.850	0.921	10.929	0.615	0.615	0.000	0.000	0.000	0.000
66	A	67	ARG	1	0.882	0.932	16.219	0.222	0.222	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.003	-0.004	19.710	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.817	-0.883	23.313	-0.137	-0.137	0.000	0.000	0.000	0.000
69	A	70	MET	0	0.034	0.019	26.409	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.827	0.933	25.997	0.153	0.153	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.025	0.018	31.200	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.016	-0.015	34.920	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.002	0.002	30.356	0.003	0.003	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.012	0.008	27.188	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.756	-0.838	25.762	-0.150	-0.150	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.940	0.969	21.162	0.114	0.114	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.093	-0.077	19.574	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	TYR	0	0.014	0.000	17.098	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.053	0.018	14.090	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.790	0.891	9.666	1.207	1.207	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.024	-0.023	6.988	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.044	0.019	4.920	-0.365	-0.365	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.794	-0.866	6.711	-0.976	-0.976	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.082	-0.039	7.332	0.593	0.593	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.031	-0.017	7.004	-0.403	-0.403	0.000	0.000	0.000	0.000
86	A	87	TYR	0	0.062	0.027	8.148	0.152	0.152	0.000	0.000	0.000	0.000
87	A	88	ILE	0	-0.003	0.002	10.226	0.052	0.052	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.074	0.012	12.967	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.064	-0.025	15.669	0.016	0.016	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.060	-0.044	18.738	0.011	0.011	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.002	0.017	14.953	0.015	0.015	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.005	0.000	19.230	0.019	0.019	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.803	-0.893	21.306	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.832	-0.916	23.041	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.865	-0.937	24.778	-0.064	-0.064	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.024	-0.021	18.622	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.852	0.929	22.959	0.027	0.027	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.030	-0.027	25.121	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.010	0.031	23.159	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.018	-0.009	23.028	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.869	0.903	24.673	0.049	0.049	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.030	-0.018	27.962	0.003	0.003	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.877	0.942	20.119	0.198	0.198	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.009	0.002	25.904	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	106	LYS	1	1.009	1.002	28.847	0.068	0.068	0.000	0.000	0.000	0.000
106	A	107	THR	0	0.011	0.011	30.197	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.863	0.923	26.632	0.145	0.145	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.044	0.041	31.830	0.003	0.003	0.000	0.000	0.000	0.000
109	A	110	ASP	-1	-0.918	-0.953	34.770	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.069	-0.036	32.118	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	PHE	0	0.038	0.013	31.635	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.891	0.948	37.298	0.060	0.060	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.863	0.944	39.063	0.080	0.080	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.041	-0.028	36.582	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.005	0.014	40.718	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.049	-0.013	38.412	0.002	0.002	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.031	-0.025	41.592	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	PHE	0	0.011	-0.002	37.513	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.754	-0.861	40.929	-0.042	-0.042	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.839	-0.932	37.922	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.066	-0.051	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.819	-0.896	36.413	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	124	LEU	0	0.008	-0.002	33.643	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.006	0.007	30.832	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.009	-0.005	31.143	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	127	ILE	0	0.023	0.014	30.954	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	MET	0	0.002	-0.002	28.980	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.781	-0.858	26.578	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.903	0.960	25.940	0.025	0.025	0.000	0.000	0.000	0.000
130	A	131	MET	0	-0.026	0.009	25.744	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.053	0.015	23.176	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.011	0.001	21.550	-0.017	-0.017	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.816	0.892	20.962	0.026	0.026	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.809	-0.891	20.511	-0.151	-0.151	0.000	0.000	0.000	0.000
135	A	136	PHE	0	-0.065	-0.033	16.129	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.846	-0.922	16.002	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	138	ALA	0	-0.010	0.006	16.435	0.024	0.024	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.010	-0.019	13.295	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.018	0.017	11.626	-0.074	-0.074	0.000	0.000	0.000	0.000
140	A	141	ARG	1	0.835	0.903	11.283	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.033	-0.017	11.683	0.064	0.064	0.000	0.000	0.000	0.000
142	A	143	SER	0	-0.017	-0.030	8.501	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.883	0.930	6.978	-1.145	-1.145	0.000	0.000	0.000	0.000
144	A	145	TYR	0	0.009	0.010	7.250	0.321	0.321	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.001	-0.013	6.661	0.055	0.055	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.806	-0.896	2.611	-0.721	-0.114	0.777	-0.532	-0.853	0.001
147	A	148	GLU	-1	-0.880	-0.919	3.515	1.227	1.860	0.022	-0.215	-0.440	-0.001
148	A	149	LYS	1	0.819	0.898	6.132	-0.610	-0.610	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.727	-0.868	2.126	-14.438	-14.085	6.464	-3.240	-3.577	-0.046
150	A	151	ASP	-1	-0.906	-0.945	5.325	0.256	0.310	-0.001	-0.001	-0.051	0.000
151	A	152	ALA	0	-0.086	-0.040	7.270	0.020	0.020	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.000	-0.016	8.369	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.819	0.889	8.715	0.142	0.142	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.871	-0.908	9.669	-0.301	-0.301	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.019	0.022	11.882	0.055	0.055	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.022	-0.042	11.943	-0.151	-0.151	0.000	0.000	0.000	0.000
157	A	158	ASN	0	0.029	-0.031	9.748	-0.110	-0.110	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.907	-0.943	11.954	-0.461	-0.461	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.809	-0.869	15.160	-0.428	-0.428	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.011	-0.003	8.882	0.012	0.012	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.055	-0.025	11.600	0.020	0.020	0.000	0.000	0.000	0.000
162	A	163	HIS	1	0.874	0.929	13.191	0.488	0.488	0.000	0.000	0.000	0.000
163	A	164	ALA	0	-0.008	0.012	13.914	0.064	0.064	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.001	-0.009	9.404	0.063	0.063	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.865	-0.932	14.013	-0.329	-0.329	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.009	0.024	17.304	0.060	0.060	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.016	-0.012	14.332	0.040	0.040	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.022	-0.020	16.089	0.057	0.057	0.000	0.000	0.000	0.000
169	A	170	THR	0	-0.008	-0.024	17.842	0.033	0.033	0.000	0.000	0.000	0.000
170	A	171	ALA	0	-0.046	-0.030	20.807	0.024	0.024	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.799	-0.863	18.271	0.008	0.008	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.012	0.017	21.115	0.018	0.018	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.038	-0.015	23.537	0.011	0.011	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.833	0.901	20.805	0.054	0.054	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.809	-0.883	25.277	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.878	-0.957	27.280	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.828	-0.897	29.269	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	179	TYR	0	-0.060	-0.060	25.356	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.033	0.022	28.679	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-1.012	-0.998	31.082	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.022	-0.019	29.183	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.012	-0.004	29.017	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	184	LYS	1	0.888	0.934	31.701	0.042	0.042	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.881	0.930	35.190	0.042	0.042	0.000	0.000	0.000	0.000
185	A	186	LEU	0	0.034	0.025	30.707	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.007	0.010	34.777	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.102	-0.066	36.703	0.003	0.003	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.046	-0.038	36.537	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.023	-0.003	34.056	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	LYS	1	0.903	0.986	38.099	0.054	0.054	0.000	0.000	0.000	0.000

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