FMO DATABASE

FMODB ID: 89G9Y

Calculation Name: 1OI4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OI4

Chain ID: A

ChEMBL ID:

UniProt ID: P45470

Base Structure: X-ray

Registration Date: 2023-09-22

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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2158910.467838
FMO2-HF: Nuclear repulsion	2086023.324264
FMO2-HF: Total energy	-72887.143573
FMO2-MP2: Total energy	-73105.618735

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:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-23.79	-30.789	24.77	-10.539	-7.233	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.025

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	TYR	0	-0.037	-0.030	2.685	-7.188	-3.247	0.252	-2.300	-1.894	-0.006
4	A	5	HIS	0	-0.027	-0.015	5.328	0.900	0.980	-0.001	-0.004	-0.075	0.000
5	A	6	HIS	0	-0.038	-0.020	7.915	0.068	0.068	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.003	0.002	9.666	0.147	0.147	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.005	0.006	11.362	0.110	0.110	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.021	-0.022	14.758	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.800	0.881	16.672	0.646	0.646	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.031	0.012	19.551	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.844	-0.934	17.847	-0.418	-0.418	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.058	-0.033	21.033	0.030	0.030	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.030	0.011	21.804	0.023	0.023	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.027	0.000	23.586	0.032	0.032	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.036	-0.003	25.220	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.019	-0.011	26.953	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.888	0.965	23.883	0.353	0.353	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.952	0.968	28.053	0.158	0.158	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.003	-0.002	31.528	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.017	0.017	30.112	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.022	-0.019	31.183	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.032	-0.004	26.036	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.946	0.994	26.250	0.232	0.232	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.831	0.905	25.027	0.278	0.278	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.011	0.013	20.453	0.020	0.020	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.013	0.012	21.970	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.006	-0.003	16.924	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.009	0.015	20.378	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.038	-0.026	15.158	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.009	-0.024	17.759	0.045	0.045	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.846	-0.945	15.906	-0.889	-0.889	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.835	-0.901	13.506	-0.605	-0.605	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.017	0.015	10.087	0.044	0.044	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.864	-0.923	8.631	-1.883	-1.883	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.737	-0.875	6.149	-3.303	-3.303	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.063	0.015	5.955	0.329	0.329	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.780	-0.917	7.572	-0.538	-0.538	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.022	-0.003	10.307	0.245	0.245	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.017	-0.007	6.577	0.356	0.356	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.009	0.027	9.309	0.262	0.262	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.023	0.009	10.612	0.152	0.152	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.016	0.019	13.057	0.118	0.118	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.864	-0.929	10.565	-1.330	-1.330	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.953	-0.982	13.788	-0.284	-0.284	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.003	-0.013	16.139	0.079	0.079	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.927	0.980	14.942	0.748	0.748	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.883	0.942	12.898	0.650	0.650	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.018	0.012	18.898	0.053	0.053	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.030	-0.007	21.690	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	HIS	0	-0.010	-0.013	21.779	0.024	0.024	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.992	-0.999	21.483	-0.439	-0.439	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.008	0.001	17.246	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.023	-0.017	20.482	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.004	-0.010	17.010	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.026	-0.012	20.193	0.044	0.044	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.726	-0.838	20.727	-0.575	-0.575	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.910	0.928	23.250	0.459	0.459	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.013	-0.001	24.618	0.012	0.012	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.034	0.028	24.014	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.021	-0.021	23.129	0.026	0.026	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.836	0.933	19.951	0.570	0.570	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.035	-0.022	15.731	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.020	0.005	15.199	0.046	0.046	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.908	0.943	12.248	0.942	0.942	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.036	0.031	9.482	0.200	0.200	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.933	0.964	10.469	0.891	0.891	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.810	0.888	4.795	2.362	2.415	-0.001	-0.002	-0.050	0.000
68	A	69	GLY	0	-0.035	-0.010	6.967	-0.094	-0.094	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.948	-0.952	1.662	-18.070	-29.143	24.520	-8.233	-5.214	-0.063
70	A	71	ALA	0	0.039	0.015	5.739	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.056	-0.034	7.987	0.614	0.614	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.037	0.021	11.750	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.006	0.008	14.227	0.116	0.116	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.008	0.010	17.915	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.781	-0.855	20.459	-0.556	-0.556	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.918	0.954	23.021	0.390	0.390	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.005	0.007	24.903	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.016	-0.017	26.936	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.892	-0.944	28.283	-0.260	-0.260	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.950	-0.966	29.035	-0.307	-0.307	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.025	0.002	27.589	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.002	0.003	30.794	0.009	0.009	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.069	0.011	30.101	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.022	-0.023	31.150	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.871	-0.936	29.622	-0.288	-0.288	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.001	0.002	26.070	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.816	-0.894	27.357	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.019	-0.018	24.345	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.016	0.011	22.693	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.021	-0.003	15.580	0.016	0.016	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.026	-0.030	19.459	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.017	0.005	14.134	0.026	0.026	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.045	0.008	14.693	0.074	0.074	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.020	-0.016	14.007	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	96	HIS	0	-0.002	-0.023	14.662	0.094	0.094	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.043	0.041	16.435	0.051	0.051	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.001	-0.013	17.692	0.061	0.061	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.955	-0.972	20.713	-0.337	-0.337	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.071	-0.059	18.508	0.062	0.062	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.027	-0.013	20.666	0.033	0.033	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.843	0.924	24.144	0.342	0.342	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.006	0.012	26.521	0.027	0.027	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.812	-0.892	27.853	-0.292	-0.292	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.032	-0.008	29.547	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.804	0.895	29.432	0.306	0.306	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.062	0.018	24.352	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.025	0.011	27.937	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.026	-0.020	29.745	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.029	0.025	26.357	0.007	0.007	0.000	0.000	0.000	0.000
110	A	111	THR	0	0.001	-0.016	26.670	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.917	0.959	28.536	0.217	0.217	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.913	-0.958	32.015	-0.202	-0.202	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.033	-0.001	27.632	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.003	0.046	28.884	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.013	-0.012	31.103	0.014	0.014	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.095	-0.076	32.157	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.014	-0.015	33.513	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.803	0.913	29.570	0.245	0.245	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.005	0.001	26.282	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.003	0.004	24.204	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.011	0.003	19.990	0.020	0.020	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.008	0.002	19.964	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.010	0.009	14.248	0.052	0.052	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.021	0.002	14.207	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	126	HIS	0	-0.007	-0.019	16.789	0.077	0.077	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.044	0.035	18.369	0.031	0.031	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.000	-0.025	19.891	0.028	0.028	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.025	0.010	21.778	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.026	0.015	22.191	0.028	0.028	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.008	0.004	25.013	0.023	0.023	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.028	-0.011	26.959	0.022	0.022	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.003	0.004	28.336	0.013	0.013	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.043	-0.017	29.633	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.978	-0.985	31.444	-0.159	-0.159	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.017	0.000	30.535	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.000	-0.016	28.645	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.959	1.007	32.089	0.148	0.148	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.036	-0.030	35.295	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.727	0.851	31.812	0.194	0.194	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.935	0.973	30.661	0.110	0.110	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.004	-0.011	25.833	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.008	-0.017	21.837	0.015	0.015	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.012	-0.004	21.253	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.007	0.020	17.359	0.041	0.041	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.976	0.955	19.669	0.153	0.153	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.030	-0.013	19.855	0.019	0.019	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.068	0.049	22.056	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.039	0.004	24.129	0.011	0.011	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.006	-0.014	26.412	0.010	0.010	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.863	-0.934	27.090	-0.212	-0.212	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.002	-0.007	25.783	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.933	0.968	28.959	0.129	0.129	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.002	0.008	32.059	0.017	0.017	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.037	-0.009	31.357	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.025	-0.035	33.343	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.003	0.030	30.654	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.856	-0.911	32.490	-0.099	-0.099	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.019	-0.036	24.878	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.064	-0.046	27.863	0.019	0.019	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.909	-0.939	23.979	-0.121	-0.121	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.031	-0.027	24.254	0.029	0.029	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.907	-0.949	19.642	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.025	-0.006	19.918	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.071	-0.005	22.336	0.031	0.031	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.033	0.012	25.241	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.801	-0.875	27.389	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.855	0.906	30.418	0.141	0.141	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.853	-0.916	29.978	-0.149	-0.149	0.000	0.000	0.000	0.000
169	A	170	GLN	0	0.009	0.012	29.190	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.042	-0.019	26.623	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.039	0.034	21.530	0.021	0.021	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.003	0.007	21.499	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.043	-0.014	17.891	0.025	0.025	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.773	0.872	18.605	0.114	0.114	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.003	-0.013	13.962	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.069	0.023	9.398	0.062	0.062	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.896	-0.940	11.548	0.042	0.042	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.762	-0.869	13.228	-0.155	-0.155	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.030	-0.017	9.948	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.006	0.007	13.203	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.015	0.012	15.853	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.014	-0.022	16.002	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.033	-0.010	13.287	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.882	0.953	17.729	0.152	0.152	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.814	-0.905	20.750	-0.157	-0.157	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.021	0.019	19.883	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.019	-0.021	18.991	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.805	0.902	22.515	0.183	0.183	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.050	-0.024	25.426	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.021	0.006	22.252	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.055	-0.019	26.298	0.007	0.007	0.000	0.000	0.000	0.000

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