FMO DATABASE

FMODB ID: 6N3LZ

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	OptAll
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	-2405147.566517
FMO2-HF: Nuclear repulsion	2321809.984486
FMO2-HF: Total energy	-83337.582031
FMO2-MP2: Total energy	-83586.523725

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.
113.174	119.551	2.129	-3.199	-5.307	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 : -0.941 / q_NPA : -0.989

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	-0.002	0.020	3.826	-4.443	-2.470	-0.011	-0.873	-1.089	0.002
4	A	5	GLN	0	0.100	0.050	2.643	-10.951	-7.376	2.131	-2.078	-3.628	0.020
5	A	6	ALA	0	-0.027	-0.010	3.441	-5.289	-4.631	0.010	-0.234	-0.434	0.000
6	A	7	PHE	0	0.021	-0.007	4.806	-4.359	-4.188	-0.001	-0.014	-0.156	0.000
7	A	8	GLU	-1	-0.919	-0.958	6.867	35.766	35.766	0.000	0.000	0.000	0.000
8	A	9	ASN	0	-0.032	-0.016	5.631	-6.302	-6.302	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.013	-0.008	8.923	-2.824	-2.824	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.014	0.009	10.965	-2.058	-2.058	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.067	-0.041	11.621	-3.005	-3.005	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.010	-0.001	13.235	-1.345	-1.345	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.880	-0.942	14.959	15.666	15.666	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.003	0.006	17.174	-1.249	-1.249	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.847	-0.898	17.411	15.091	15.091	0.000	0.000	0.000	0.000
16	A	17	PHE	0	0.008	-0.003	16.382	-0.769	-0.769	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.028	0.022	20.889	-0.729	-0.729	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.742	0.844	20.622	-15.600	-15.600	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.016	0.007	23.671	-0.554	-0.554	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.866	-0.932	25.011	10.673	10.673	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.031	-0.014	26.897	-0.558	-0.558	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.978	-0.986	28.510	10.532	10.532	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.004	-0.005	28.201	-0.477	-0.477	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.018	0.007	30.467	-0.445	-0.445	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.831	0.913	32.805	-9.470	-9.470	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.788	0.878	33.977	-8.781	-8.781	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.002	-0.002	34.255	-0.369	-0.369	0.000	0.000	0.000	0.000
28	A	29	ASN	0	0.031	0.009	36.601	-0.343	-0.343	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.853	-0.902	38.564	7.957	7.957	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.037	-0.020	38.204	-0.234	-0.234	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.002	-0.015	38.448	-0.173	-0.173	0.000	0.000	0.000	0.000
32	A	33	GLN	0	0.000	0.020	42.355	-0.037	-0.037	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.004	0.002	44.361	-0.182	-0.182	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.016	0.003	44.048	-0.175	-0.175	0.000	0.000	0.000	0.000
35	A	36	PHE	0	0.029	0.001	41.752	-0.143	-0.143	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.857	-0.897	47.451	6.313	6.313	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.022	-0.028	50.011	-0.060	-0.060	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.813	0.906	46.563	-6.846	-6.846	0.000	0.000	0.000	0.000
39	A	40	ARG	1	0.775	0.860	50.965	-6.238	-6.238	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.829	-0.883	52.594	5.747	5.747	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.036	-0.020	54.179	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.006	0.011	51.535	-0.104	-0.104	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.913	0.987	55.871	-5.439	-5.439	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.126	-0.076	58.181	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.035	-0.005	56.948	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.040	-0.031	59.107	0.054	0.054	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.023	-0.015	59.424	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.024	0.018	51.818	0.075	0.075	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.014	-0.012	48.681	0.128	0.128	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.033	0.034	53.175	0.117	0.117	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.045	0.030	54.679	0.062	0.062	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.060	-0.032	49.384	0.090	0.090	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.045	-0.033	49.126	0.123	0.123	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.862	-0.919	50.498	5.701	5.701	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.004	0.004	51.520	0.016	0.016	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.068	-0.026	46.484	0.094	0.094	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.035	0.026	46.092	0.170	0.170	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.875	-0.942	45.216	6.589	6.589	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.856	-0.934	41.751	7.467	7.467	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.007	-0.020	44.458	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.030	-0.041	47.862	-0.109	-0.109	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.102	-0.032	43.262	-0.109	-0.109	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.075	-0.035	43.377	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.047	-0.016	50.348	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.016	-0.019	53.477	-0.089	-0.089	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.010	-0.017	56.633	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.894	-0.966	59.163	5.240	5.240	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.751	-0.858	54.755	5.822	5.822	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.021	-0.013	57.381	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	VAL	0	-0.071	-0.031	58.642	-0.051	-0.051	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.060	-0.019	57.763	-0.063	-0.063	0.000	0.000	0.000	0.000
72	A	73	LEU	0	0.009	-0.004	53.853	0.005	0.005	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.854	-0.903	57.739	5.191	5.191	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.799	0.891	60.430	-5.015	-5.015	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.036	-0.007	53.127	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.924	-0.970	57.734	5.241	5.241	0.000	0.000	0.000	0.000
77	A	78	ASN	0	-0.051	-0.074	53.461	0.098	0.098	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.044	0.049	48.139	0.005	0.005	0.000	0.000	0.000	0.000
79	A	80	TYR	0	-0.042	-0.026	48.361	0.016	0.016	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.034	0.012	42.135	0.025	0.025	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.880	-0.915	43.829	6.836	6.836	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.841	0.898	35.285	-8.572	-8.572	0.000	0.000	0.000	0.000
83	A	84	PHE	0	-0.031	-0.021	40.095	0.073	0.073	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.057	-0.026	37.076	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.804	-0.910	37.157	8.605	8.605	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.838	0.926	30.597	-9.814	-9.814	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.839	-0.904	30.939	10.662	10.662	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.043	0.037	32.358	-0.254	-0.254	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.878	0.893	27.362	-10.786	-10.786	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.788	-0.862	34.601	8.520	8.520	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.013	-0.016	37.462	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	93	ARG	1	0.770	0.866	40.566	-7.045	-7.045	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.027	0.030	42.244	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.008	-0.020	45.930	-0.063	-0.063	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.043	0.030	49.116	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.032	-0.022	52.399	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	98	PHE	0	0.031	0.011	54.928	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.020	-0.003	59.051	-0.117	-0.117	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.008	-0.004	62.783	0.020	0.020	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.022	0.008	61.504	-0.037	-0.037	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.829	-0.910	65.453	4.746	4.746	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.034	-0.001	61.210	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.020	0.035	57.818	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	GLN	0	-0.012	-0.011	61.868	-0.158	-0.158	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.829	-0.922	62.678	4.909	4.909	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.908	-0.935	62.388	5.155	5.155	0.000	0.000	0.000	0.000
107	A	108	ASN	0	0.012	-0.011	57.912	0.137	0.137	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.010	0.020	58.407	0.068	0.068	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.056	-0.035	53.789	0.034	0.034	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.024	0.038	52.716	0.024	0.024	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.005	-0.005	48.633	0.100	0.100	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.824	0.905	44.544	-7.026	-7.026	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.810	-0.873	43.133	7.353	7.353	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.023	0.019	38.770	-0.018	-0.018	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.790	0.880	37.770	-7.732	-7.732	0.000	0.000	0.000	0.000
116	A	117	ILE	0	0.010	0.015	31.096	0.046	0.046	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.801	0.877	30.210	-10.107	-10.107	0.000	0.000	0.000	0.000
118	A	119	GLU	-1	-0.858	-0.908	23.715	13.423	13.423	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.818	-0.889	27.831	10.160	10.160	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.848	0.909	23.275	-11.610	-11.610	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.015	-0.003	25.408	-0.427	-0.427	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.819	0.910	23.083	-12.376	-12.376	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.791	-0.889	21.498	13.282	13.282	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.906	-0.960	24.763	11.047	11.047	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.966	-0.964	18.285	14.489	14.489	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.032	-0.013	21.402	0.258	0.258	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.050	-0.030	16.635	0.238	0.238	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.834	-0.916	20.265	12.044	12.044	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.867	0.919	19.900	-12.628	-12.628	0.000	0.000	0.000	0.000
130	A	131	LYS	1	0.832	0.896	19.848	-15.160	-15.160	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.009	0.001	23.422	0.014	0.014	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.019	-0.003	26.786	-0.108	-0.108	0.000	0.000	0.000	0.000
133	A	134	LYS	1	0.847	0.926	28.857	-8.991	-8.991	0.000	0.000	0.000	0.000
134	A	135	TYR	0	0.058	0.018	31.565	0.112	0.112	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.046	-0.024	35.482	-0.104	-0.104	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.001	-0.038	38.643	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.002	0.004	42.240	-0.095	-0.095	0.000	0.000	0.000	0.000
138	A	139	PRO	0	0.000	0.014	45.435	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.019	-0.014	48.229	-0.087	-0.087	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.915	-0.959	50.669	5.626	5.626	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.026	-0.010	53.249	0.021	0.021	0.000	0.000	0.000	0.000
142	A	143	HIS	0	-0.067	-0.029	56.744	-0.138	-0.138	0.000	0.000	0.000	0.000
143	A	144	TRP	0	0.029	0.007	55.530	-0.101	-0.101	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.755	0.867	61.564	-4.953	-4.953	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.027	-0.023	64.897	0.034	0.034	0.000	0.000	0.000	0.000
146	A	147	GLY	0	-0.058	-0.039	66.414	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.812	0.914	64.028	-4.808	-4.808	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.029	-0.027	58.912	0.075	0.075	0.000	0.000	0.000	0.000
149	A	150	LEU	0	0.040	0.028	56.832	-0.051	-0.051	0.000	0.000	0.000	0.000
150	A	151	PHE	0	-0.007	0.023	53.157	0.073	0.073	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.749	0.834	47.580	-6.604	-6.604	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.902	0.944	54.699	-5.266	-5.266	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.029	-0.035	53.647	0.027	0.027	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.871	0.930	45.469	-6.940	-6.940	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.815	0.888	46.785	-6.530	-6.530	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.021	0.011	51.543	-0.044	-0.044	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.012	0.000	50.556	0.071	0.071	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.011	0.011	47.599	-0.133	-0.133	0.000	0.000	0.000	0.000
159	A	160	ASN	0	-0.018	0.000	50.904	0.011	0.011	0.000	0.000	0.000	0.000
160	A	161	PHE	0	0.048	0.007	48.689	0.128	0.128	0.000	0.000	0.000	0.000
161	A	162	PHE	0	-0.008	-0.018	50.197	0.112	0.112	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.761	-0.878	49.840	6.124	6.124	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.028	-0.021	42.375	0.048	0.048	0.000	0.000	0.000	0.000
164	A	165	PHE	0	0.012	-0.013	46.643	0.124	0.124	0.000	0.000	0.000	0.000
165	A	166	GLN	0	-0.058	-0.028	48.661	0.058	0.058	0.000	0.000	0.000	0.000
166	A	167	TRP	0	0.039	0.050	38.865	0.075	0.075	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.005	-0.034	43.128	0.095	0.095	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.042	0.022	39.171	0.162	0.162	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.952	-0.981	38.026	8.522	8.522	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.842	-0.876	39.833	7.009	7.009	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.976	-0.988	38.140	8.082	8.082	0.000	0.000	0.000	0.000
172	A	173	ASP	-1	-0.869	-0.931	39.779	7.158	7.158	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.849	-0.942	42.283	6.620	6.620	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.825	-0.873	42.500	6.834	6.834	0.000	0.000	0.000	0.000
175	A	176	PHE	0	0.030	0.019	43.621	0.035	0.035	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.789	-0.866	37.858	8.466	8.466	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.028	0.003	40.903	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.042	0.000	35.850	0.020	0.020	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.018	-0.041	37.015	0.161	0.161	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.021	0.035	38.077	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.013	-0.025	38.867	-0.136	-0.136	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.045	-0.010	33.863	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.030	0.020	37.765	-0.020	-0.020	0.000	0.000	0.000	0.000
184	A	185	LEU	0	0.022	0.004	40.337	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	186	ALA	0	-0.023	-0.024	39.353	-0.119	-0.119	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.912	-0.951	34.640	9.080	9.080	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.846	-0.866	38.658	7.694	7.694	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.026	0.022	40.821	-0.137	-0.137	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.055	0.019	43.498	-0.183	-0.183	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.033	-0.012	40.356	-0.172	-0.172	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.036	-0.035	40.965	-0.137	-0.137	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.026	0.031	44.928	-0.127	-0.127	0.000	0.000	0.000	0.000
193	A	194	VAL	0	0.017	-0.007	48.408	-0.098	-0.098	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.821	0.924	43.025	-7.330	-7.330	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.060	0.011	43.228	-0.121	-0.121	0.000	0.000	0.000	0.000
196	A	197	PHE	0	0.019	0.017	49.899	-0.116	-0.116	0.000	0.000	0.000	0.000
197	A	198	THR	0	-0.054	-0.047	52.579	-0.134	-0.134	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.952	-0.966	48.820	6.421	6.421	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.060	0.030	52.866	-0.083	-0.083	0.000	0.000	0.000	0.000
200	A	201	MET	0	-0.034	-0.022	55.013	-0.141	-0.141	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.095	-0.050	55.513	-0.108	-0.108	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.927	-0.956	55.166	5.653	5.653	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.917	-0.966	57.266	5.308	5.308	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.099	-0.041	60.221	-0.115	-0.115	0.000	0.000	0.000	0.000
205	A	206	SER	0	-0.116	-0.061	59.391	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-1.034	-1.008	60.929	5.088	5.088	0.000	0.000	0.000	0.000

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