FMO DATABASE

FMODB ID: 94872

Calculation Name: 1ISE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ISE

Chain ID: A

ChEMBL ID:

UniProt ID: P0A805

Base Structure: X-ray

Registration Date: 2023-06-22

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1718015.785795
FMO2-HF: Nuclear repulsion	1646369.265646
FMO2-HF: Total energy	-71646.520149
FMO2-MP2: Total energy	-71855.655892

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:ILE)

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

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.
-15.501	-16.606	19.667	-6.248	-12.314	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.068 / q_NPA : 0.032

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	ASP	-1	-0.893	-0.941	2.882	-0.996	1.183	0.112	-0.609	-1.682	0.002
4	A	5	ILE	0	0.010	0.005	2.121	-1.377	-6.616	14.214	-3.894	-5.081	0.006
5	A	6	ARG	1	0.961	0.982	3.683	-4.852	-3.541	0.010	-0.548	-0.773	0.003
6	A	7	LYS	1	0.968	0.989	5.481	-1.739	-1.739	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.962	-0.995	7.297	1.045	1.045	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.045	0.015	7.806	-0.444	-0.444	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.938	-0.973	9.482	0.442	0.442	0.000	0.000	0.000	0.000
10	A	11	VAL	0	-0.022	-0.016	11.577	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.858	0.939	10.977	-1.278	-1.278	0.000	0.000	0.000	0.000
12	A	13	MET	0	-0.043	-0.005	12.012	-0.151	-0.151	0.000	0.000	0.000	0.000
13	A	14	ASP	-1	-0.922	-0.953	15.368	0.357	0.357	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.951	0.968	17.115	-0.545	-0.545	0.000	0.000	0.000	0.000
15	A	16	CYS	0	-0.023	-0.009	18.284	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	17	VAL	0	-0.018	-0.003	18.829	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.877	-0.948	21.522	0.247	0.247	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.035	-0.005	22.782	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.017	0.002	24.183	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.940	0.958	25.293	-0.277	-0.277	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.008	0.016	27.180	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.061	-0.027	27.810	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.015	0.016	29.844	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.070	-0.052	32.095	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.952	0.978	32.251	-0.171	-0.171	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.022	0.018	33.794	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.900	0.938	37.681	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	29	THR	0	-0.065	-0.063	39.262	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	GLY	0	0.039	-0.001	42.174	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.839	0.932	38.349	-0.113	-0.113	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.042	-0.022	43.059	0.004	0.004	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.028	0.003	39.104	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.010	-0.015	40.016	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.033	-0.018	35.013	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.007	0.013	36.499	0.005	0.005	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.043	-0.027	38.662	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.847	-0.912	34.950	0.136	0.136	0.000	0.000	0.000	0.000
38	A	39	GLY	0	-0.082	-0.046	36.399	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.013	0.015	37.081	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.019	-0.014	38.778	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.017	-0.023	41.694	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.957	-0.967	44.788	0.069	0.069	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.024	-0.009	46.064	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	45	TYR	0	-0.020	-0.013	47.240	0.000	0.000	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.028	0.020	48.385	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.001	0.000	42.339	0.002	0.002	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.031	-0.002	40.528	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.017	-0.005	40.872	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.008	0.000	37.664	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.088	0.043	40.028	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.941	0.963	34.873	-0.136	-0.136	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.051	-0.026	39.307	0.002	0.002	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.005	0.013	42.507	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.009	0.021	44.868	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.025	-0.002	44.259	0.005	0.005	0.000	0.000	0.000	0.000
56	A	57	VAL	0	0.007	0.015	42.279	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.053	-0.027	43.210	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.001	-0.013	43.675	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.951	-0.979	46.436	0.061	0.061	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.843	-0.916	49.148	0.061	0.061	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.032	-0.028	46.930	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.944	0.972	46.796	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.000	0.018	48.735	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.013	0.014	43.620	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.958	0.985	47.375	-0.069	-0.069	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.005	0.002	46.110	0.004	0.004	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.008	-0.004	48.467	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.010	-0.015	48.833	0.003	0.003	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.061	-0.040	44.844	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	ASP	-1	-0.798	-0.884	50.611	0.053	0.053	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.966	0.984	52.780	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.053	-0.038	55.217	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.022	-0.012	48.766	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.025	-0.010	51.254	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.047	0.013	52.482	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.010	-0.001	50.115	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.027	0.018	47.308	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.887	-0.956	48.328	0.064	0.064	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.928	0.963	50.592	-0.064	-0.064	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.025	-0.018	45.378	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.002	0.002	45.414	0.004	0.004	0.000	0.000	0.000	0.000
82	A	83	MET	0	-0.007	0.005	46.503	0.002	0.002	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.053	-0.022	46.889	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.079	-0.029	42.289	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.768	-0.887	43.340	0.096	0.096	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.010	0.017	45.711	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.064	-0.031	47.750	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.055	-0.027	44.892	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.006	-0.003	49.414	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	PRO	0	-0.029	-0.019	50.956	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ASN	0	-0.005	0.000	52.922	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.055	0.040	55.095	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.022	0.006	56.580	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.008	-0.030	57.690	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.004	0.006	54.027	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.932	-0.947	52.922	0.061	0.061	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.025	0.005	50.456	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.954	0.976	50.942	-0.055	-0.055	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.009	-0.005	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.031	0.023	48.979	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.014	-0.014	44.390	0.002	0.002	0.000	0.000	0.000	0.000
102	A	103	PRO	0	-0.034	-0.015	47.700	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	PRO	0	-0.008	0.001	48.321	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.015	0.020	43.284	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	THR	0	0.059	0.030	47.866	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.852	-0.949	47.496	0.077	0.077	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.999	-1.018	46.632	0.073	0.073	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.990	1.003	42.708	-0.092	-0.092	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.932	0.970	43.097	-0.075	-0.075	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.922	0.997	41.603	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.929	-0.964	40.895	0.095	0.095	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.015	-0.028	39.519	0.006	0.006	0.000	0.000	0.000	0.000
113	A	114	THR	0	0.006	-0.009	36.978	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.896	0.946	36.056	-0.089	-0.089	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.000	0.004	34.925	0.007	0.007	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.041	0.038	32.033	0.009	0.009	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.799	0.860	31.332	-0.115	-0.115	0.000	0.000	0.000	0.000
118	A	119	GLY	0	-0.021	-0.002	30.622	0.009	0.009	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.873	-0.958	29.164	0.186	0.186	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.034	0.025	26.965	0.021	0.021	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.834	-0.895	25.237	0.256	0.256	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.018	-0.008	24.653	0.030	0.030	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.034	0.014	22.992	0.029	0.029	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.789	0.868	21.179	-0.183	-0.183	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.054	-0.028	20.038	0.040	0.040	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.004	0.004	19.121	0.035	0.035	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.034	0.012	15.952	0.070	0.070	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.932	0.967	15.054	-0.229	-0.229	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.046	-0.023	14.492	0.056	0.056	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.006	0.006	11.783	0.040	0.040	0.000	0.000	0.000	0.000
131	A	132	GLY	0	0.055	0.024	10.559	0.231	0.231	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.880	0.930	9.976	-0.277	-0.277	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.837	-0.918	10.171	1.277	1.277	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.019	0.010	6.442	0.129	0.129	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.034	-0.002	5.578	0.610	0.610	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.937	-0.968	7.594	0.241	0.241	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.890	0.942	5.423	-2.194	-2.194	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.018	0.021	2.547	-1.471	-0.573	0.213	-0.253	-0.857	-0.002
139	A	140	LYS	1	0.975	0.981	4.654	-0.495	-0.432	-0.001	-0.005	-0.057	0.000
140	A	141	ALA	0	-0.057	-0.034	7.978	-0.099	-0.099	0.000	0.000	0.000	0.000
141	A	142	LEU	0	0.077	0.041	2.415	-1.177	-0.542	1.449	-0.353	-1.732	-0.004
142	A	143	LEU	0	-0.059	-0.017	6.646	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.836	0.924	8.284	0.215	0.215	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.937	-0.944	9.211	-0.627	-0.627	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.923	0.923	9.331	0.715	0.715	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.992	-0.979	5.045	-2.703	-2.703	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.001	0.025	2.116	-0.026	-1.250	3.671	-0.533	-1.914	-0.003
148	A	149	SER	0	0.031	0.013	5.999	0.424	0.424	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.921	-0.984	7.829	-0.310	-0.310	0.000	0.000	0.000	0.000
150	A	151	ASP	-1	-0.947	-1.000	9.722	-0.304	-0.304	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.820	-0.915	4.073	-1.349	-1.291	-0.001	-0.010	-0.047	0.000
152	A	153	ASP	-1	-0.888	-0.956	5.496	-0.065	-0.065	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.925	0.975	6.540	0.510	0.510	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.928	0.971	7.219	0.350	0.350	0.000	0.000	0.000	0.000
155	A	156	SER	0	-0.009	-0.001	4.114	0.268	0.482	0.000	-0.043	-0.171	0.000
156	A	157	GLN	0	-0.045	-0.020	5.628	0.287	0.287	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.900	-0.940	8.882	0.243	0.243	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.952	-0.996	6.710	0.735	0.735	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.009	0.009	6.391	0.078	0.078	0.000	0.000	0.000	0.000
160	A	161	GLN	0	-0.018	0.004	8.959	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	162	LYS	1	0.934	0.961	11.807	-0.344	-0.344	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.004	0.004	8.711	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	164	THR	0	-0.019	-0.019	12.662	-0.043	-0.043	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.893	-0.951	14.891	0.290	0.290	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.051	-0.028	15.801	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.013	-0.002	16.655	-0.044	-0.044	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.004	-0.010	18.289	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.938	0.971	20.419	-0.261	-0.261	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.937	0.971	19.280	-0.368	-0.368	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.007	0.010	21.175	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.833	-0.933	24.629	0.203	0.203	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.029	0.000	26.212	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.014	0.015	27.252	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.005	-0.001	28.623	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.013	-0.010	30.441	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.890	-0.941	31.760	0.142	0.142	0.000	0.000	0.000	0.000
177	A	178	LYS	1	0.814	0.913	33.106	-0.148	-0.148	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.809	-0.893	33.964	0.125	0.125	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.003	0.001	36.418	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.825	-0.905	37.905	0.110	0.110	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.026	-0.013	37.736	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	MET	0	0.002	-0.017	40.990	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.033	0.005	41.810	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	PHE	0	-0.072	-0.012	42.048	-0.005	-0.005	0.000	0.000	0.000	0.000

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