FMO DATABASE

FMODB ID: LJG29

Calculation Name: 2QLZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QLZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4J2

Base Structure: X-ray

Registration Date: 2023-03-14

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2559108.415352
FMO2-HF: Nuclear repulsion	2467701.37122
FMO2-HF: Total energy	-91407.044131
FMO2-MP2: Total energy	-91672.34381

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.
-8.906	-7.701	-0.011	-0.496	-0.698	0.002

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 : -0.977 / q_NPA : -0.999

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	-0.817	-0.915	3.864	21.583	22.788	-0.011	-0.496	-0.698	0.002
4	A	5	LEU	0	0.011	-0.020	6.177	-2.525	-2.525	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.009	0.034	8.495	-2.155	-2.155	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.061	0.033	9.684	-2.959	-2.959	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.075	-0.038	9.493	-1.893	-1.893	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.010	-0.006	12.004	-1.605	-1.605	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.007	0.017	14.048	-1.375	-1.375	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.030	-0.025	16.077	-1.015	-1.015	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.994	0.991	18.542	-10.894	-10.894	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.028	0.010	21.088	-0.244	-0.244	0.000	0.000	0.000	0.000
13	A	14	ARG	1	0.856	0.940	14.082	-18.507	-18.507	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.944	0.964	17.267	-13.947	-13.947	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.794	-0.872	18.828	11.568	11.568	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.014	-0.002	19.398	-0.137	-0.137	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.024	0.005	14.210	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	19	SER	0	-0.020	0.006	18.484	-0.282	-0.282	0.000	0.000	0.000	0.000
19	A	20	HIS	1	0.815	0.898	21.061	-11.952	-11.952	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.043	-0.029	17.528	-0.215	-0.215	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.018	-0.007	18.328	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	CYS	0	-0.099	-0.041	20.832	-0.694	-0.694	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.023	-0.003	20.625	-0.401	-0.401	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.790	-0.882	24.374	11.475	11.475	0.000	0.000	0.000	0.000
25	A	27	TYR	0	0.028	0.040	25.322	-0.411	-0.411	0.000	0.000	0.000	0.000
26	A	28	PHE	0	0.043	0.021	29.004	0.126	0.126	0.000	0.000	0.000	0.000
27	A	29	SER	0	-0.045	-0.026	28.179	0.029	0.029	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.002	-0.015	21.912	0.119	0.119	0.000	0.000	0.000	0.000
29	A	31	LEU	0	-0.025	-0.017	23.807	0.465	0.465	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.019	-0.019	26.638	-0.311	-0.311	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.027	-0.007	29.044	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.778	0.876	31.543	-8.906	-8.906	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.078	-0.037	26.552	0.081	0.081	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.029	0.028	29.950	0.046	0.046	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.014	-0.022	24.360	0.162	0.162	0.000	0.000	0.000	0.000
36	A	38	SER	0	0.047	0.026	26.838	0.071	0.071	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.068	0.020	26.037	0.373	0.373	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.022	-0.011	24.529	0.625	0.625	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.031	0.008	22.314	0.513	0.513	0.000	0.000	0.000	0.000
40	A	42	VAL	0	0.040	0.027	20.964	0.703	0.703	0.000	0.000	0.000	0.000
41	A	43	ALA	0	0.016	0.008	20.088	0.700	0.700	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.950	0.981	16.332	-15.865	-15.865	0.000	0.000	0.000	0.000
43	A	45	HIS	0	0.034	0.009	16.474	1.805	1.805	0.000	0.000	0.000	0.000
44	A	46	LEU	0	0.021	0.016	15.225	1.051	1.051	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.862	0.923	14.335	-17.576	-17.576	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.077	-0.042	11.612	1.350	1.350	0.000	0.000	0.000	0.000
47	A	49	MET	0	0.052	0.029	10.372	1.652	1.652	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.789	-0.838	10.381	20.991	20.991	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.889	0.934	8.965	-20.372	-20.372	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.855	-0.910	5.855	36.622	36.622	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.048	0.034	5.333	4.309	4.309	0.000	0.000	0.000	0.000
52	A	54	VAL	0	-0.011	-0.007	7.181	-0.528	-0.528	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.067	-0.032	9.511	-2.299	-2.299	0.000	0.000	0.000	0.000
54	A	56	GLN	0	0.032	0.016	11.672	2.795	2.795	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.106	-0.088	14.009	-1.819	-1.819	0.000	0.000	0.000	0.000
56	A	58	TYR	0	0.014	0.003	16.672	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.867	-0.936	20.565	13.633	13.633	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.923	0.964	23.890	-10.513	-10.513	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.791	-0.916	27.461	10.119	10.119	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.907	-0.939	30.626	8.768	8.768	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.762	0.869	33.705	-9.101	-9.101	0.000	0.000	0.000	0.000
62	A	64	PHE	0	0.027	0.015	27.416	0.032	0.032	0.000	0.000	0.000	0.000
63	A	65	ILE	0	0.012	0.005	31.318	-0.297	-0.297	0.000	0.000	0.000	0.000
64	A	66	GLY	0	0.080	0.040	32.277	-0.357	-0.357	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.035	-0.014	31.814	0.341	0.341	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.033	-0.004	26.806	0.074	0.074	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.942	0.974	27.479	-9.710	-9.710	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.882	0.940	18.943	-15.356	-15.356	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.030	-0.011	22.166	-0.166	-0.166	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.034	-0.010	16.597	0.657	0.657	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.930	0.974	16.604	-15.866	-15.866	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.024	0.009	13.125	1.002	1.002	0.000	0.000	0.000	0.000
73	A	75	SER	0	-0.023	-0.013	9.801	-1.625	-1.625	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.019	0.001	7.462	1.459	1.459	0.000	0.000	0.000	0.000
75	A	77	ALA	0	0.028	0.005	10.574	-1.925	-1.925	0.000	0.000	0.000	0.000
76	A	78	LYS	1	0.817	0.899	5.588	-31.666	-31.666	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.040	0.033	10.866	-0.756	-0.756	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.014	-0.018	6.052	2.066	2.066	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.033	0.030	11.491	-1.070	-1.070	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.013	-0.021	12.356	1.068	1.068	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.024	-0.008	14.427	-0.860	-0.860	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.003	0.001	17.105	0.548	0.548	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.006	0.001	19.425	-0.342	-0.342	0.000	0.000	0.000	0.000
84	A	86	PRO	0	-0.004	-0.014	22.443	0.356	0.356	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.885	-0.927	24.408	10.075	10.075	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.045	-0.020	19.644	0.406	0.406	0.000	0.000	0.000	0.000
87	A	89	PHE	0	0.001	-0.010	12.667	0.061	0.061	0.000	0.000	0.000	0.000
88	A	90	TRP	0	-0.009	0.009	13.661	0.842	0.842	0.000	0.000	0.000	0.000
89	A	91	TYR	0	0.029	0.000	6.908	0.115	0.115	0.000	0.000	0.000	0.000
90	A	92	LYS	1	0.955	0.977	9.490	-18.759	-18.759	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.008	0.012	7.055	-0.549	-0.549	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.054	-0.033	8.110	0.214	0.214	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.834	-0.911	8.510	29.499	29.499	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.016	-0.005	10.993	-1.387	-1.387	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.024	-0.029	14.187	1.005	1.005	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.954	-0.963	16.909	12.634	12.634	0.000	0.000	0.000	0.000
97	A	99	ALA	0	-0.028	-0.017	20.153	0.063	0.063	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.834	-0.892	21.681	12.172	12.172	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.053	-0.038	24.061	0.028	0.028	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.846	0.902	21.943	-12.206	-12.206	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.932	-0.949	26.970	9.478	9.478	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.024	-0.019	22.501	0.206	0.206	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.875	-0.906	27.592	8.556	8.556	0.000	0.000	0.000	0.000
104	A	106	ILE	0	-0.034	-0.024	24.849	0.231	0.231	0.000	0.000	0.000	0.000
105	A	107	SER	0	-0.009	-0.029	28.342	-0.175	-0.175	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.015	-0.018	26.903	0.144	0.144	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.000	0.014	30.990	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	110	GLY	0	-0.021	-0.024	34.364	0.021	0.021	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.078	-0.036	28.528	0.022	0.022	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.853	-0.930	32.943	7.583	7.583	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.047	-0.027	34.010	0.172	0.172	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-1.015	-1.007	35.692	7.255	7.255	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.018	0.038	33.656	-0.112	-0.112	0.000	0.000	0.000	0.000
114	A	116	SER	0	-0.007	-0.004	36.939	-0.070	-0.070	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.076	-0.069	37.671	0.064	0.064	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.072	0.019	30.972	0.135	0.135	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.949	0.973	32.732	-7.757	-7.757	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.788	-0.854	33.129	7.821	7.821	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.069	0.048	31.320	0.281	0.281	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.017	-0.009	27.876	0.319	0.319	0.000	0.000	0.000	0.000
121	A	123	THR	0	-0.086	-0.062	28.468	0.272	0.272	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.786	-0.905	29.608	8.807	8.807	0.000	0.000	0.000	0.000
123	A	125	PHE	0	-0.033	-0.005	21.924	0.206	0.206	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.027	-0.023	24.453	0.416	0.416	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.852	0.926	25.494	-8.427	-8.427	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.050	0.020	25.632	0.183	0.183	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.025	-0.023	21.389	0.331	0.331	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.836	0.907	21.570	-11.756	-11.756	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.767	-0.863	23.688	10.258	10.258	0.000	0.000	0.000	0.000
130	A	132	LEU	0	0.004	0.001	18.185	0.222	0.222	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.870	-0.925	18.454	13.554	13.554	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.814	0.895	19.698	-9.725	-9.725	0.000	0.000	0.000	0.000
133	A	135	VAL	0	0.014	0.014	20.232	0.082	0.082	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.036	-0.018	14.894	0.375	0.375	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.784	-0.865	16.974	15.549	15.549	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.031	0.030	18.751	0.085	0.085	0.000	0.000	0.000	0.000
137	A	139	PHE	0	-0.030	-0.033	14.719	0.106	0.106	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.853	0.903	14.598	-15.880	-15.880	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.016	-0.012	16.931	0.158	0.158	0.000	0.000	0.000	0.000
140	A	142	ILE	0	-0.011	-0.012	20.365	-0.176	-0.176	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.798	-0.876	17.076	13.385	13.385	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.024	-0.007	17.609	0.437	0.437	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.010	0.003	19.129	-0.246	-0.246	0.000	0.000	0.000	0.000
144	A	146	ARG	1	0.879	0.907	20.932	-12.541	-12.541	0.000	0.000	0.000	0.000
145	A	147	SER	0	-0.023	0.005	17.962	-0.412	-0.412	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.003	-0.016	20.806	-0.176	-0.176	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.044	-0.020	23.067	-0.345	-0.345	0.000	0.000	0.000	0.000
148	A	150	MET	0	0.061	0.040	23.099	-0.500	-0.500	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.831	0.907	23.026	-12.139	-12.139	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.951	0.971	24.996	-11.045	-11.045	0.000	0.000	0.000	0.000
151	A	153	ILE	0	0.040	0.028	28.302	-0.324	-0.324	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.809	0.880	24.156	-12.234	-12.234	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.818	-0.880	27.731	10.543	10.543	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.004	-0.013	30.417	-0.257	-0.257	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.033	-0.010	32.555	-0.209	-0.209	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.043	-0.013	30.506	-0.200	-0.200	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.831	0.891	31.458	-9.753	-9.753	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.965	-0.961	36.323	7.838	7.838	0.000	0.000	0.000	0.000
159	A	161	ILE	0	-0.037	-0.010	36.995	-0.210	-0.210	0.000	0.000	0.000	0.000
160	A	162	GLY	0	-0.002	0.006	36.188	-0.155	-0.155	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.822	-0.899	36.357	8.214	8.214	0.000	0.000	0.000	0.000
162	A	164	MET	0	0.006	-0.006	31.531	0.339	0.339	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.026	-0.023	32.546	-0.269	-0.269	0.000	0.000	0.000	0.000
164	A	166	GLN	0	0.034	0.027	33.983	0.141	0.141	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.016	0.012	29.320	0.130	0.130	0.000	0.000	0.000	0.000
166	A	168	ALA	0	-0.029	-0.016	29.168	0.256	0.256	0.000	0.000	0.000	0.000
167	A	169	ILE	0	0.008	0.011	29.539	0.227	0.227	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.030	0.026	30.924	0.080	0.080	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.005	-0.019	22.985	-0.133	-0.133	0.000	0.000	0.000	0.000
170	A	172	TYR	0	-0.026	-0.026	25.983	0.397	0.397	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.011	-0.017	27.630	0.133	0.133	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.003	0.013	27.545	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.096	-0.036	22.118	0.227	0.227	0.000	0.000	0.000	0.000
174	A	176	ASN	0	-0.079	-0.030	24.813	0.389	0.389	0.000	0.000	0.000	0.000
175	A	177	GLY	0	0.029	0.017	26.984	-0.184	-0.184	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.948	0.963	30.310	-8.675	-8.675	0.000	0.000	0.000	0.000
177	A	179	ALA	0	0.013	0.011	30.919	0.319	0.319	0.000	0.000	0.000	0.000
178	A	180	THR	0	-0.032	-0.022	32.984	-0.282	-0.282	0.000	0.000	0.000	0.000
179	A	181	VAL	0	0.005	-0.012	35.114	0.175	0.175	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.840	-0.906	35.868	8.348	8.348	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.857	-0.912	31.370	9.035	9.035	0.000	0.000	0.000	0.000
182	A	184	LEU	0	-0.008	-0.009	31.493	0.301	0.301	0.000	0.000	0.000	0.000
183	A	185	SER	0	-0.074	-0.050	33.060	0.122	0.122	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.748	-0.875	31.507	9.577	9.577	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.883	0.948	24.117	-11.094	-11.094	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.018	-0.018	29.634	0.334	0.334	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.092	-0.046	30.210	-0.102	-0.102	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.002	0.023	34.105	-0.168	-0.168	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.901	0.939	37.347	-7.221	-7.221	0.000	0.000	0.000	0.000
190	A	192	GLU	-1	-0.770	-0.899	39.391	7.458	7.458	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.777	0.868	40.861	-6.678	-6.678	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.762	-0.876	40.548	7.433	7.433	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.014	0.014	36.758	0.038	0.038	0.000	0.000	0.000	0.000
194	A	196	ARG	1	0.838	0.890	39.247	-7.046	-7.046	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.854	-0.884	42.123	6.635	6.635	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.824	0.875	38.239	-7.719	-7.719	0.000	0.000	0.000	0.000
197	A	199	ILE	0	0.011	0.005	37.839	0.056	0.056	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.053	-0.022	40.068	-0.073	-0.073	0.000	0.000	0.000	0.000
199	A	201	GLU	-1	-0.836	-0.894	41.837	7.278	7.278	0.000	0.000	0.000	0.000
200	A	202	MET	0	-0.003	-0.001	34.764	0.013	0.013	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.003	-0.004	40.091	0.028	0.028	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.887	0.966	42.057	-6.684	-6.684	0.000	0.000	0.000	0.000
203	A	205	PHE	0	-0.028	-0.025	39.573	-0.110	-0.110	0.000	0.000	0.000	0.000
204	A	206	VAL	0	0.005	0.006	35.720	0.168	0.168	0.000	0.000	0.000	0.000
205	A	207	PRO	0	0.024	0.016	38.468	-0.097	-0.097	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.001	0.013	36.950	0.183	0.183	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.837	0.922	39.333	-7.171	-7.171	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.008	-0.005	39.754	0.193	0.193	0.000	0.000	0.000	0.000
209	A	211	ILE	0	-0.001	-0.004	39.068	-0.184	-0.184	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.006	-0.024	41.451	0.007	0.007	0.000	0.000	0.000	0.000
211	A	213	ASP	-1	-0.862	-0.912	43.954	6.407	6.407	0.000	0.000	0.000	0.000
212	A	214	ASN	0	-0.012	-0.012	39.583	0.031	0.031	0.000	0.000	0.000	0.000
213	A	215	THR	0	-0.014	-0.004	36.240	0.277	0.277	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.007	0.000	35.803	-0.195	-0.195	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.006	-0.023	34.793	0.251	0.251	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.042	0.025	32.149	-0.171	-0.171	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.849	-0.928	36.146	7.016	7.016	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.884	-0.956	34.609	8.328	8.328	0.000	0.000	0.000	0.000
219	A	221	ASP	-1	-0.848	-0.918	37.829	7.093	7.093	0.000	0.000	0.000	0.000
220	A	222	GLN	0	-0.047	-0.017	41.294	-0.103	-0.103	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.033	-0.019	35.600	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	224	LEU	0	-0.038	-0.013	35.132	0.066	0.066	0.000	0.000	0.000	0.000
223	A	225	ARG	1	0.803	0.915	39.239	-7.288	-7.288	0.000	0.000	0.000	0.000

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