FMO DATABASE

FMODB ID: 72J3K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2401440.126277
FMO2-HF: Nuclear repulsion	2318104.503785
FMO2-HF: Total energy	-83335.622492
FMO2-MP2: Total energy	-83584.470983

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.
115.06	121.082	1.076	-2.838	-4.26	0.022

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 : -0.945 / q_NPA : -0.992

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	0.012	0.012	3.638	-4.171	-2.082	-0.016	-0.895	-1.178	0.004
4	A	5	GLN	0	0.073	0.035	2.932	-9.011	-5.415	1.092	-1.872	-2.816	0.018
5	A	6	ALA	0	-0.006	-0.002	4.131	-6.754	-6.417	0.000	-0.071	-0.266	0.000
6	A	7	PHE	0	0.012	-0.015	5.624	-4.530	-4.530	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.941	-0.957	7.563	33.662	33.662	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.021	-0.012	6.179	-3.725	-3.725	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.013	-0.005	9.577	-2.687	-2.687	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.033	0.030	11.666	-2.133	-2.133	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.025	-0.024	11.554	-2.849	-2.849	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.017	-0.007	13.495	-1.377	-1.377	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.902	-0.952	15.380	16.053	16.053	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.063	-0.031	17.704	-1.055	-1.055	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.927	-0.969	18.015	14.640	14.640	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.021	0.011	16.678	-0.810	-0.810	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.026	0.022	21.354	-0.745	-0.745	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.847	0.917	21.389	-15.121	-15.121	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.032	0.019	24.079	-0.545	-0.545	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.891	-0.942	25.478	10.784	10.784	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.034	-0.021	27.303	-0.575	-0.575	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.977	-0.985	28.728	10.417	10.417	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.007	-0.008	28.915	-0.469	-0.469	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.028	0.015	31.054	-0.453	-0.453	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.912	0.961	32.661	-9.988	-9.988	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.966	0.992	34.448	-8.787	-8.787	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.015	-0.013	35.390	-0.209	-0.209	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.004	-0.011	37.195	-0.372	-0.372	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.958	-0.968	39.072	7.887	7.887	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.070	-0.042	38.892	-0.213	-0.213	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.009	-0.018	39.060	-0.179	-0.179	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.037	0.042	43.094	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.037	0.019	45.042	-0.171	-0.171	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.008	-0.008	44.926	-0.176	-0.176	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.019	-0.005	42.458	-0.146	-0.146	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.951	-0.959	48.024	6.248	6.248	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.008	-0.017	50.669	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.826	0.910	47.234	-6.804	-6.804	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.875	0.955	51.678	-6.203	-6.203	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.876	-0.941	53.309	5.710	5.710	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.037	-0.019	54.852	-0.124	-0.124	0.000	0.000	0.000	0.000
42	A	43	LEU	0	-0.002	-0.003	51.946	-0.099	-0.099	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.912	0.985	56.447	-5.438	-5.438	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.127	-0.070	58.682	-0.116	-0.116	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.032	-0.003	57.292	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.046	-0.041	59.725	0.051	0.051	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.038	0.020	59.813	-0.066	-0.066	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.046	0.024	52.192	0.064	0.064	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.016	-0.018	49.237	0.122	0.122	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.013	0.030	53.720	0.117	0.117	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.067	0.041	54.977	0.043	0.043	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.051	-0.028	49.708	0.087	0.087	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.063	-0.051	49.652	0.120	0.120	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.959	-0.975	50.913	5.664	5.664	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.011	0.005	51.390	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.074	-0.025	46.715	0.115	0.115	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.045	0.019	46.081	0.157	0.157	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.922	-0.982	44.942	6.619	6.619	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.938	-0.969	41.704	7.514	7.514	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.004	-0.002	44.450	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.014	0.000	47.729	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.047	-0.013	44.137	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.044	-0.016	43.697	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.033	-0.007	50.459	-0.112	-0.112	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.007	0.012	53.572	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.005	-0.030	56.841	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.904	-0.958	59.325	5.240	5.240	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.769	-0.897	54.917	5.789	5.789	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.045	0.014	57.790	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.031	-0.005	58.895	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.064	-0.021	58.388	-0.058	-0.058	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.019	-0.006	54.212	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.861	-0.925	58.162	5.260	5.260	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.826	0.916	61.027	-4.960	-4.960	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.039	-0.007	53.575	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.933	-0.979	58.270	5.323	5.323	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.028	-0.056	54.103	0.103	0.103	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.034	0.051	48.701	0.002	0.002	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.054	-0.035	48.471	0.033	0.033	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.027	0.017	42.701	0.025	0.025	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.930	-0.967	44.796	6.746	6.746	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.934	0.970	37.144	-8.370	-8.370	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.012	-0.007	41.432	0.038	0.038	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.102	-0.060	38.006	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.858	-0.935	38.241	8.196	8.196	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.832	0.919	32.329	-9.537	-9.537	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.849	-0.923	32.065	10.503	10.503	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.066	0.042	33.194	-0.266	-0.266	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.899	0.923	28.432	-10.826	-10.826	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.818	-0.885	35.302	8.604	8.604	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.013	-0.008	38.291	-0.078	-0.078	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.800	0.886	41.395	-6.925	-6.925	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.009	0.009	43.250	-0.043	-0.043	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.008	-0.010	46.971	-0.088	-0.088	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.022	0.013	50.132	0.001	0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.024	-0.002	53.269	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.036	0.015	55.765	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.009	0.000	59.743	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.034	0.012	63.346	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.040	0.013	62.169	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.935	-0.966	65.946	4.733	4.733	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.050	0.011	61.899	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.004	0.014	58.849	0.012	0.012	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.002	0.000	62.848	-0.148	-0.148	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.891	-0.955	63.434	4.875	4.875	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.960	-0.965	63.616	5.179	5.179	0.000	0.000	0.000	0.000
107	A	108	ASN	0	-0.034	-0.030	57.742	0.144	0.144	0.000	0.000	0.000	0.000
108	A	109	LEU	0	0.036	0.025	59.513	0.039	0.039	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.049	-0.019	54.450	0.047	0.047	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.008	0.011	53.464	0.019	0.019	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.011	-0.004	49.204	0.088	0.088	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.831	0.926	44.904	-7.000	-7.000	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.866	-0.917	44.071	7.168	7.168	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.007	0.020	39.022	0.012	0.012	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.887	0.947	37.893	-7.743	-7.743	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.013	0.021	31.721	0.062	0.062	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.892	0.922	31.448	-9.548	-9.548	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.946	-0.963	24.215	13.060	13.060	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.904	-0.948	28.229	10.348	10.348	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.872	0.920	23.278	-11.829	-11.829	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.000	0.010	25.431	-0.434	-0.434	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.898	0.960	23.961	-11.648	-11.648	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.806	-0.904	21.197	13.456	13.456	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.915	-0.977	24.702	10.872	10.872	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-1.013	-0.990	18.271	14.914	14.914	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.041	-0.013	21.816	0.109	0.109	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.076	-0.040	16.392	0.267	0.267	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.891	-0.966	20.450	11.843	11.843	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.927	0.967	20.170	-12.694	-12.694	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.916	0.960	20.081	-15.585	-15.585	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.008	0.005	23.460	0.036	0.036	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.015	0.002	26.905	-0.116	-0.116	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.958	0.988	29.293	-9.359	-9.359	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.042	0.013	32.763	0.069	0.069	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.020	-0.004	36.171	-0.109	-0.109	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.024	-0.046	38.973	-0.075	-0.075	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.010	0.004	42.592	-0.139	-0.139	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.013	0.015	45.710	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.012	-0.017	48.565	-0.056	-0.056	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.969	-0.986	51.298	5.618	5.618	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.000	0.012	54.025	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	143	HIS	0	-0.072	-0.039	57.001	-0.118	-0.118	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.031	0.014	56.328	-0.112	-0.112	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.828	0.905	62.187	-4.876	-4.876	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.027	-0.033	65.366	0.039	0.039	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.051	-0.025	66.036	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.896	0.957	64.063	-4.851	-4.851	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.040	-0.019	58.870	0.064	0.064	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.044	0.033	57.199	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	151	PHE	0	0.004	0.032	53.346	0.085	0.085	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.779	0.900	47.387	-6.646	-6.646	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.907	0.945	55.154	-5.287	-5.287	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.011	-0.021	53.792	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	LYS	1	1.065	1.048	47.839	-6.584	-6.584	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.863	0.916	48.864	-6.318	-6.318	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.000	-0.002	51.539	0.028	0.028	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.016	-0.003	50.488	0.048	0.048	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.014	0.019	47.653	-0.140	-0.140	0.000	0.000	0.000	0.000
159	A	160	ASN	0	0.005	-0.005	50.923	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.060	0.019	48.564	0.122	0.122	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.026	-0.027	50.406	0.121	0.121	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.767	-0.890	49.992	6.090	6.090	0.000	0.000	0.000	0.000
163	A	164	TYR	0	0.001	-0.002	43.073	0.062	0.062	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.020	-0.029	47.093	0.133	0.133	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.066	-0.036	49.297	0.035	0.035	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.069	0.074	39.186	0.048	0.048	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.005	-0.007	43.330	0.080	0.080	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.006	0.000	39.511	0.172	0.172	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.994	-1.014	38.317	8.243	8.243	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.979	-0.985	39.944	6.973	6.973	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-1.015	-1.006	37.726	8.247	8.247	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.958	-0.992	39.479	7.473	7.473	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.913	-0.931	41.945	6.710	6.710	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.796	-0.911	42.273	6.902	6.902	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.050	-0.035	43.257	0.081	0.081	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.799	-0.862	38.327	8.431	8.431	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.033	-0.009	41.040	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.035	-0.010	36.203	0.007	0.007	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.014	-0.032	37.456	0.199	0.199	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.052	0.047	38.470	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.028	-0.031	39.528	-0.135	-0.135	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.038	-0.011	34.161	-0.040	-0.040	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.049	0.034	38.312	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.011	-0.001	40.622	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.028	-0.025	39.796	-0.102	-0.102	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-1.008	-1.014	34.980	9.118	9.118	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.859	-0.901	39.238	7.610	7.610	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.018	0.012	41.341	-0.142	-0.142	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.027	0.008	44.025	-0.187	-0.187	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.026	-0.009	40.941	-0.189	-0.189	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.078	-0.040	41.211	-0.107	-0.107	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.062	0.052	45.338	-0.116	-0.116	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.020	-0.006	48.747	-0.096	-0.096	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.851	0.937	43.570	-7.288	-7.288	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.060	0.020	43.541	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.004	0.009	49.837	-0.108	-0.108	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.069	-0.056	52.636	-0.129	-0.129	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.958	-0.982	49.168	6.324	6.324	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.056	0.027	52.792	-0.071	-0.071	0.000	0.000	0.000	0.000
200	A	201	MET	0	-0.046	-0.027	54.747	-0.145	-0.145	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.109	-0.047	55.142	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.918	-0.962	54.811	5.524	5.524	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.930	-0.943	57.009	5.250	5.250	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.104	-0.052	60.065	-0.113	-0.113	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.152	-0.063	59.749	-0.067	-0.067	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.958	-0.982	60.471	5.141	5.141	0.000	0.000	0.000	0.000

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