FMO DATABASE

FMODB ID: NNZNQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2161617.520393
FMO2-HF: Nuclear repulsion	2088729.404728
FMO2-HF: Total energy	-72888.115665
FMO2-MP2: Total energy	-73106.621729

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.
-24.375	-24.317	14.967	-8.331	-6.694	-0.066

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 : -0.010 / q_NPA : -0.018

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	-0.052	-0.059	2.759	-6.821	-3.006	0.177	-2.215	-1.778	-0.004
4	A	5	HIS	0	-0.028	-0.008	5.413	0.959	0.959	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.050	-0.027	7.971	0.067	0.067	0.000	0.000	0.000	0.000
6	A	7	HIS	0	0.025	0.015	9.674	0.096	0.096	0.000	0.000	0.000	0.000
7	A	8	HIS	0	-0.056	-0.027	11.442	0.091	0.091	0.000	0.000	0.000	0.000
8	A	9	HIS	0	-0.023	-0.029	14.745	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	10	HIS	1	0.755	0.850	16.669	0.654	0.654	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.006	-0.002	19.617	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.718	-0.852	17.086	-0.534	-0.534	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.017	-0.015	21.083	0.026	0.026	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.011	-0.008	21.877	0.020	0.020	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.027	-0.001	23.544	0.034	0.034	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.032	-0.002	25.261	0.008	0.008	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.019	-0.009	26.602	0.019	0.019	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.858	0.941	23.577	0.386	0.386	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.952	0.970	28.090	0.166	0.166	0.000	0.000	0.000	0.000
19	A	20	ALA	0	-0.003	-0.003	31.585	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.016	0.017	30.092	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.024	-0.020	31.162	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.039	-0.019	26.004	0.009	0.009	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.908	0.970	26.312	0.236	0.236	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.771	0.860	25.031	0.277	0.277	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.011	0.010	20.579	0.020	0.020	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.009	0.014	21.984	-0.042	-0.042	0.000	0.000	0.000	0.000
27	A	28	VAL	0	0.004	-0.008	16.981	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.007	0.021	20.417	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	30	ILE	0	-0.035	-0.030	14.544	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.018	-0.038	17.849	0.053	0.053	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.799	-0.907	15.948	-0.905	-0.905	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.846	-0.904	13.397	-0.606	-0.606	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.002	0.019	10.271	0.056	0.056	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.837	-0.911	8.263	-2.090	-2.090	0.000	0.000	0.000	0.000
35	A	36	ASP	-1	-0.732	-0.865	6.233	-3.195	-3.195	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.046	0.015	5.991	0.305	0.305	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.799	-0.932	7.592	-0.494	-0.494	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.024	-0.005	10.340	0.245	0.245	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.010	-0.012	6.612	0.335	0.335	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.006	0.026	9.162	0.259	0.259	0.000	0.000	0.000	0.000
41	A	42	PRO	0	0.027	0.010	10.574	0.150	0.150	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.020	0.019	13.106	0.112	0.112	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.785	-0.862	10.485	-1.350	-1.350	0.000	0.000	0.000	0.000
44	A	45	GLU	-1	-0.906	-0.932	13.739	-0.336	-0.336	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.000	-0.017	16.078	0.079	0.079	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.836	0.923	13.709	0.878	0.878	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.804	0.885	13.134	0.675	0.675	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.036	-0.001	18.875	0.056	0.056	0.000	0.000	0.000	0.000
49	A	50	GLY	0	-0.028	-0.007	21.665	0.036	0.036	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.003	0.001	21.808	0.025	0.025	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.847	-0.917	21.453	-0.471	-0.471	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.010	-0.003	17.316	0.004	0.004	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.031	-0.014	20.485	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.013	-0.015	17.060	0.034	0.034	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.024	-0.012	20.239	0.044	0.044	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.718	-0.842	21.203	-0.593	-0.593	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.912	0.946	23.329	0.483	0.483	0.000	0.000	0.000	0.000
58	A	59	GLN	0	-0.014	0.002	24.705	0.014	0.014	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.026	0.024	24.095	-0.041	-0.041	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.023	-0.022	23.196	0.027	0.027	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.795	0.897	20.033	0.593	0.593	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.026	-0.021	15.794	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.037	0.000	15.556	0.048	0.048	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.902	0.929	12.219	1.012	1.012	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.026	0.022	9.589	0.203	0.203	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.859	0.916	10.392	0.803	0.803	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.803	0.884	4.743	2.537	2.596	-0.001	-0.002	-0.055	0.000
68	A	69	GLY	0	-0.039	-0.014	6.913	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.945	-0.955	1.782	-18.854	-22.670	14.791	-6.114	-4.861	-0.062
70	A	71	ALA	0	0.035	0.013	5.728	-0.122	-0.122	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.052	-0.025	8.072	0.617	0.617	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.041	0.022	11.835	-0.028	-0.028	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.007	-0.002	14.293	0.067	0.067	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.008	0.017	17.977	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.773	-0.852	20.524	-0.574	-0.574	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.818	0.893	23.070	0.378	0.378	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.004	0.000	24.969	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.015	-0.013	26.843	0.014	0.014	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.877	-0.928	28.351	-0.269	-0.269	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.857	-0.899	28.957	-0.315	-0.315	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.029	-0.008	27.536	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.006	0.005	30.841	0.010	0.010	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.065	0.018	30.134	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.018	-0.017	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.838	-0.909	29.623	-0.293	-0.293	0.000	0.000	0.000	0.000
86	A	87	PHE	0	0.025	0.014	26.136	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.812	-0.895	27.217	-0.248	-0.248	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.023	-0.022	24.318	0.014	0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.022	0.008	22.839	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	91	LEU	0	-0.006	0.003	15.605	0.017	0.017	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.020	-0.027	19.501	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.020	0.012	14.148	0.025	0.025	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.040	0.014	14.747	0.073	0.073	0.000	0.000	0.000	0.000
94	A	95	GLY	0	-0.016	-0.018	13.949	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	96	HIS	0	0.058	0.013	14.607	0.092	0.092	0.000	0.000	0.000	0.000
96	A	97	SER	0	0.029	0.036	16.538	0.054	0.054	0.000	0.000	0.000	0.000
97	A	98	PRO	0	0.014	-0.005	17.809	0.057	0.057	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.947	-0.966	20.658	-0.320	-0.320	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.077	-0.065	18.491	0.060	0.060	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.022	-0.008	20.990	0.032	0.032	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.855	0.929	24.236	0.333	0.333	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.005	0.012	26.609	0.027	0.027	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.811	-0.885	27.933	-0.294	-0.294	0.000	0.000	0.000	0.000
104	A	105	ASN	0	0.032	-0.007	29.632	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.809	0.891	29.606	0.306	0.306	0.000	0.000	0.000	0.000
106	A	107	PHE	0	0.062	0.018	24.017	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.031	0.005	28.011	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	THR	0	-0.039	-0.039	29.816	0.013	0.013	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.029	0.026	26.645	0.006	0.006	0.000	0.000	0.000	0.000
110	A	111	THR	0	-0.003	-0.018	26.683	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.885	0.944	28.585	0.215	0.215	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.905	-0.958	32.063	-0.200	-0.200	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.038	-0.006	27.919	0.006	0.006	0.000	0.000	0.000	0.000
114	A	115	VAL	0	0.006	0.022	28.861	0.009	0.009	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.011	-0.007	31.129	0.013	0.013	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.083	-0.050	32.247	0.011	0.011	0.000	0.000	0.000	0.000
117	A	118	GLY	0	-0.009	-0.007	33.523	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.802	0.916	29.602	0.244	0.244	0.000	0.000	0.000	0.000
119	A	120	PRO	0	0.020	0.006	26.198	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	VAL	0	-0.016	-0.003	24.128	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.020	0.005	19.976	0.019	0.019	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.002	-0.003	19.969	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.000	0.009	14.267	0.052	0.052	0.000	0.000	0.000	0.000
124	A	125	CYS	0	-0.005	0.004	14.348	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	126	HIS	0	0.022	-0.006	16.524	0.079	0.079	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.036	0.033	18.423	0.029	0.029	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.001	-0.025	19.945	0.027	0.027	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.025	0.011	22.138	0.006	0.006	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.015	0.010	22.222	0.028	0.028	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.015	0.006	24.900	0.023	0.023	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.028	-0.012	26.738	0.022	0.022	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.009	0.010	28.402	0.013	0.013	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.031	-0.013	29.694	0.013	0.013	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.912	-0.937	31.504	-0.154	-0.154	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.012	-0.002	30.600	0.011	0.011	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.011	-0.011	28.608	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.878	0.953	32.123	0.156	0.156	0.000	0.000	0.000	0.000
138	A	139	GLY	0	-0.019	-0.021	35.330	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.718	0.844	31.791	0.193	0.193	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.838	0.918	30.670	0.108	0.108	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.013	-0.006	25.865	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.018	-0.023	21.901	0.015	0.015	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.020	0.002	21.296	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.009	0.020	17.026	0.042	0.042	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.973	0.957	19.869	0.116	0.116	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.024	-0.011	19.928	0.017	0.017	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.063	0.047	22.073	0.008	0.008	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.036	0.004	23.956	0.012	0.012	0.000	0.000	0.000	0.000
149	A	150	ILE	0	-0.014	-0.017	26.395	0.009	0.009	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.862	-0.929	27.134	-0.209	-0.209	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.016	-0.016	25.770	0.003	0.003	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.929	0.970	28.976	0.124	0.124	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.010	0.002	32.034	0.016	0.016	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.038	-0.012	31.401	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.004	-0.016	33.395	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	ALA	0	-0.011	0.028	30.669	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.816	-0.881	32.523	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.004	-0.029	24.876	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.035	-0.026	27.867	0.018	0.018	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.900	-0.928	23.818	-0.116	-0.116	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.028	-0.025	24.236	0.029	0.029	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.828	-0.918	19.635	-0.115	-0.115	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.006	0.015	19.897	-0.046	-0.046	0.000	0.000	0.000	0.000
164	A	165	VAL	0	-0.089	-0.024	22.312	0.030	0.030	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.039	0.019	25.231	-0.025	-0.025	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.774	-0.871	27.370	-0.139	-0.139	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.818	0.890	30.411	0.138	0.138	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.812	-0.887	29.879	-0.152	-0.152	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.012	0.003	29.194	0.006	0.006	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.026	-0.010	26.614	-0.023	-0.023	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.046	0.036	21.574	0.021	0.021	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.013	-0.003	21.502	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	174	SER	0	0.045	-0.015	17.715	0.026	0.026	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.736	0.830	18.619	0.103	0.103	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.042	-0.053	13.888	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.075	0.030	9.411	0.054	0.054	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.869	-0.909	11.546	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.741	-0.843	13.196	-0.134	-0.134	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.024	-0.010	10.045	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	181	PRO	0	0.002	0.005	13.210	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.010	0.010	15.785	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	183	PHE	0	-0.005	-0.015	15.755	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.019	-0.018	13.223	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	185	ARG	1	0.801	0.912	17.681	0.152	0.152	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.781	-0.892	20.688	-0.155	-0.155	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.014	0.012	19.825	0.008	0.008	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.016	-0.018	18.866	0.009	0.009	0.000	0.000	0.000	0.000
188	A	189	ARG	1	0.775	0.878	22.465	0.178	0.178	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.050	-0.022	25.387	0.012	0.012	0.000	0.000	0.000	0.000
190	A	191	LEU	0	-0.022	0.010	22.185	0.003	0.003	0.000	0.000	0.000	0.000
191	A	192	GLY	0	-0.043	-0.005	26.261	0.006	0.006	0.000	0.000	0.000	0.000

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