FMO DATABASE

FMODB ID: 2JK7R

Calculation Name: 5GPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GPL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HGN2

Base Structure: X-ray

Registration Date: 2023-06-21

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2401898.074242
FMO2-HF: Nuclear repulsion	2318561.023551
FMO2-HF: Total energy	-83337.05069
FMO2-MP2: Total energy	-83585.969553

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:GLU)

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

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.
111.11	117.324	1.979	-3.176	-5.017	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.958 / q_NPA : -0.996

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	ALA	0	0.010	0.011	3.680	-4.272	-2.221	-0.016	-0.854	-1.181	0.004
4	A	5	GLN	0	0.088	0.051	2.782	-11.735	-8.102	1.995	-2.202	-3.426	0.023
5	A	6	ALA	0	-0.011	-0.004	3.786	-7.537	-7.139	0.001	-0.112	-0.288	0.000
6	A	7	PHE	0	0.021	-0.009	5.294	-4.628	-4.496	-0.001	-0.008	-0.122	0.000
7	A	8	GLU	-1	-0.941	-0.958	7.537	35.216	35.216	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.044	-0.034	6.199	-5.327	-5.327	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.013	-0.003	9.384	-2.660	-2.660	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.028	0.025	11.346	-2.100	-2.100	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.028	-0.025	11.473	-3.041	-3.041	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.022	-0.007	13.517	-1.343	-1.343	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.890	-0.949	15.239	15.680	15.680	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.031	-0.014	17.377	-1.271	-1.271	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.844	-0.901	17.877	14.746	14.746	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.015	0.006	16.551	-0.816	-0.816	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.028	0.024	21.078	-0.741	-0.741	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.762	0.855	20.987	-15.393	-15.393	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.007	0.005	23.977	-0.546	-0.546	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.884	-0.941	25.208	10.671	10.671	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.029	-0.018	27.034	-0.544	-0.544	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.981	-0.986	28.754	10.403	10.403	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.003	-0.006	28.630	-0.472	-0.472	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.017	0.013	30.538	-0.459	-0.459	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.854	0.934	33.099	-9.440	-9.440	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.815	0.902	34.303	-8.708	-8.708	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.009	-0.009	34.828	-0.328	-0.328	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.019	-0.001	36.964	-0.341	-0.341	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.861	-0.912	38.853	7.903	7.903	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.051	-0.029	38.525	-0.224	-0.224	0.000	0.000	0.000	0.000
31	A	32	PHE	0	0.006	-0.012	38.814	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.024	0.038	42.870	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.021	0.007	44.810	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.004	0.002	44.664	-0.174	-0.174	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.020	-0.009	42.071	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.877	-0.907	47.790	6.227	6.227	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.013	-0.022	50.415	-0.062	-0.062	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.812	0.903	46.892	-6.817	-6.817	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.773	0.872	51.393	-6.198	-6.198	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.847	-0.909	53.065	5.714	5.714	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.033	-0.014	54.655	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.005	0.006	51.763	-0.102	-0.102	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.918	0.990	56.227	-5.426	-5.426	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.124	-0.074	58.439	-0.115	-0.115	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.039	-0.006	57.230	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.056	-0.034	59.603	0.049	0.049	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.038	-0.008	59.757	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.043	0.025	52.169	0.065	0.065	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.020	-0.016	48.977	0.124	0.124	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.022	0.033	53.762	0.113	0.113	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.056	0.034	55.169	0.045	0.045	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.039	-0.022	49.746	0.087	0.087	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.065	-0.049	49.736	0.120	0.120	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.913	-0.951	50.995	5.673	5.673	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.009	0.007	51.472	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.073	-0.022	46.861	0.113	0.113	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.045	0.021	46.165	0.157	0.157	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.921	-0.977	45.066	6.612	6.612	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.897	-0.960	41.920	7.465	7.465	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.000	-0.007	44.536	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.023	0.003	47.814	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.089	-0.022	43.461	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.071	-0.031	43.596	-0.065	-0.065	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.037	-0.010	50.496	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.023	-0.013	53.657	-0.085	-0.085	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.005	-0.024	56.892	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.903	-0.962	59.390	5.246	5.246	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.754	-0.874	54.955	5.808	5.808	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.030	-0.002	57.838	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.051	-0.017	58.978	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.060	-0.018	58.200	-0.054	-0.054	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.009	-0.009	54.243	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.835	-0.897	58.135	5.205	5.205	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.786	0.898	60.953	-4.986	-4.986	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.044	-0.005	53.465	0.002	0.002	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.911	-0.968	58.090	5.272	5.272	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.042	-0.062	53.754	0.103	0.103	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.037	0.051	48.459	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.040	-0.028	48.648	0.031	0.031	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.030	0.018	42.446	0.025	0.025	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.880	-0.931	44.509	6.761	6.761	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.852	0.919	35.813	-8.500	-8.500	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.023	-0.016	41.115	0.025	0.025	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.085	-0.049	37.439	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.832	-0.930	37.946	8.465	8.465	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.860	0.937	31.447	-9.732	-9.732	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.804	-0.877	31.532	10.540	10.540	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.057	0.038	32.858	-0.261	-0.261	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.863	0.884	27.812	-10.849	-10.849	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.814	-0.880	34.980	8.537	8.537	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.006	-0.006	37.947	-0.091	-0.091	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.761	0.854	41.070	-6.980	-6.980	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.005	0.009	42.837	-0.047	-0.047	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.011	-0.013	46.661	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.037	0.023	49.734	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.029	-0.011	52.974	-0.039	-0.039	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.033	0.013	55.348	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.030	-0.017	59.454	-0.121	-0.121	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.018	-0.003	63.062	0.021	0.021	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.033	0.008	61.765	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.843	-0.921	65.708	4.763	4.763	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.036	0.004	61.761	-0.015	-0.015	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.011	0.023	58.497	0.012	0.012	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.007	0.001	62.652	-0.162	-0.162	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.858	-0.943	63.202	4.890	4.890	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.927	-0.943	63.126	5.162	5.162	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.015	-0.022	57.643	0.129	0.129	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.041	0.032	59.262	0.038	0.038	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.043	-0.016	54.202	0.051	0.051	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.003	0.018	53.283	0.015	0.015	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.001	-0.008	48.934	0.086	0.086	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.823	0.920	45.024	-6.986	-6.986	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.799	-0.871	43.775	7.269	7.269	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.028	0.009	38.869	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.839	0.913	37.948	-7.676	-7.676	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.014	0.019	31.354	0.062	0.062	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.823	0.879	31.329	-9.942	-9.942	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.864	-0.910	24.318	13.265	13.265	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.842	-0.905	28.473	10.263	10.263	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.821	0.883	23.838	-11.758	-11.758	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.001	0.010	25.646	-0.428	-0.428	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.903	0.964	23.714	-12.163	-12.163	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.792	-0.896	21.411	13.519	13.519	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.918	-0.970	24.704	11.061	11.061	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.989	-0.978	18.375	14.867	14.867	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.034	-0.009	21.826	0.139	0.139	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.067	-0.035	16.661	0.246	0.246	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.834	-0.920	20.552	11.972	11.972	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.872	0.924	20.355	-12.821	-12.821	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.824	0.899	20.390	-15.044	-15.044	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.004	0.003	23.716	0.032	0.032	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.013	0.004	27.145	-0.134	-0.134	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.857	0.928	29.324	-9.021	-9.021	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.050	0.016	32.408	0.068	0.068	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.026	-0.008	36.185	-0.133	-0.133	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.011	-0.037	39.099	-0.080	-0.080	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.007	0.003	42.668	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.008	0.013	45.871	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.018	-0.020	48.742	-0.055	-0.055	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.958	-0.978	51.347	5.624	5.624	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.010	0.010	53.664	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	143	HIS	0	-0.064	-0.041	56.994	-0.132	-0.132	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.017	0.005	56.174	-0.108	-0.108	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.802	0.903	62.170	-4.931	-4.931	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.029	-0.034	65.388	0.038	0.038	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.056	-0.028	66.068	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.830	0.917	64.051	-4.842	-4.842	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.047	-0.030	59.152	0.073	0.073	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.043	0.033	57.221	-0.047	-0.047	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.010	0.031	53.450	0.085	0.085	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.754	0.862	47.589	-6.635	-6.635	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.899	0.942	55.154	-5.270	-5.270	0.000	0.000	0.000	0.000
153	A	154	ASN	0	0.000	-0.019	53.792	0.021	0.021	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.945	0.982	46.859	-6.810	-6.810	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.819	0.884	48.055	-6.396	-6.396	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.016	0.013	51.539	0.027	0.027	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.027	0.005	50.491	0.053	0.053	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.013	0.016	47.659	-0.141	-0.141	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.003	0.006	50.923	0.026	0.026	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.066	0.020	48.716	0.125	0.125	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.009	-0.020	50.373	0.122	0.122	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.779	-0.895	49.962	6.113	6.113	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.010	-0.008	42.719	0.062	0.062	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.004	-0.024	47.067	0.135	0.135	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.064	-0.037	49.348	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.047	0.065	39.145	0.065	0.065	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.014	-0.030	43.576	0.087	0.087	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.027	0.010	39.703	0.170	0.170	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.928	-0.972	38.418	8.530	8.530	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.879	-0.895	40.176	6.957	6.957	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.986	-0.993	38.100	8.181	8.181	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.950	-0.984	39.473	7.480	7.480	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.896	-0.939	41.937	6.641	6.641	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.814	-0.897	42.273	6.881	6.881	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.002	-0.004	43.257	0.068	0.068	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.789	-0.866	38.106	8.461	8.461	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.035	-0.005	41.040	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.033	0.001	36.154	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.017	-0.034	37.318	0.182	0.182	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.028	0.037	38.539	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.028	-0.036	39.265	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.045	-0.014	34.303	-0.028	-0.028	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.038	0.027	38.202	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.015	0.002	40.668	-0.111	-0.111	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.025	-0.021	39.544	-0.107	-0.107	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.928	-0.967	34.908	9.056	9.056	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.853	-0.886	39.119	7.619	7.619	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.014	0.013	41.401	-0.140	-0.140	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.046	0.013	43.819	-0.185	-0.185	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.018	-0.002	40.782	-0.188	-0.188	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.059	-0.030	41.219	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.056	0.049	45.389	-0.117	-0.117	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.022	-0.007	48.762	-0.097	-0.097	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.832	0.924	43.279	-7.314	-7.314	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.071	0.021	43.455	-0.109	-0.109	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.009	0.011	49.915	-0.111	-0.111	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.066	-0.061	52.711	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.965	-0.970	48.827	6.365	6.365	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.053	0.024	52.870	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	201	MET	0	-0.037	-0.024	54.828	-0.141	-0.141	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.113	-0.062	55.285	-0.100	-0.100	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.901	-0.947	54.969	5.597	5.597	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.966	-0.970	57.091	5.285	5.285	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.088	-0.044	60.147	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.097	-0.043	59.556	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-1.016	-0.998	60.721	5.114	5.114	0.000	0.000	0.000	0.000

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