FMO DATABASE

FMODB ID: G5G61

Calculation Name: 3GNL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GNL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2827142.7551
FMO2-HF: Nuclear repulsion	2736392.725045
FMO2-HF: Total energy	-90750.030055
FMO2-MP2: Total energy	-91018.826136

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:9:GLU)

Summations of interaction energy for fragment #1(A:9: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.
-161.131	-175.074	53.774	-21.703	-18.126	0.226

Interaction energy analysis for fragmet #1(A:9:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.785 / q_NPA : -0.871

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	11	GLN	0	0.002	0.011	3.877	0.428	1.797	-0.009	-0.642	-0.718	0.002
4	A	12	LEU	0	0.009	0.014	6.455	-0.870	-0.870	0.000	0.000	0.000	0.000
5	A	13	SER	0	-0.011	-0.029	8.116	-1.623	-1.623	0.000	0.000	0.000	0.000
6	A	14	LYS	1	0.844	0.875	11.642	-20.577	-20.577	0.000	0.000	0.000	0.000
7	A	15	ARG	1	0.850	0.923	13.827	-19.307	-19.307	0.000	0.000	0.000	0.000
8	A	16	LEU	0	-0.015	-0.002	9.981	-0.345	-0.345	0.000	0.000	0.000	0.000
9	A	17	GLU	-1	-0.828	-0.906	10.517	23.011	23.011	0.000	0.000	0.000	0.000
10	A	18	LYS	1	0.834	0.937	11.814	-16.729	-16.729	0.000	0.000	0.000	0.000
11	A	19	VAL	0	0.008	0.007	13.963	-0.759	-0.759	0.000	0.000	0.000	0.000
12	A	20	ALA	0	0.040	0.011	10.566	-0.432	-0.432	0.000	0.000	0.000	0.000
13	A	21	SER	0	-0.021	-0.020	12.547	-0.615	-0.615	0.000	0.000	0.000	0.000
14	A	22	TYR	0	-0.014	-0.012	14.713	-1.064	-1.064	0.000	0.000	0.000	0.000
15	A	23	ILE	0	-0.048	-0.009	12.042	-1.014	-1.014	0.000	0.000	0.000	0.000
16	A	24	THR	0	-0.019	-0.029	14.710	0.480	0.480	0.000	0.000	0.000	0.000
17	A	25	LYS	1	0.837	0.914	16.468	-14.759	-14.759	0.000	0.000	0.000	0.000
18	A	26	ASN	0	0.049	0.026	14.562	0.550	0.550	0.000	0.000	0.000	0.000
19	A	27	GLU	-1	-0.739	-0.801	15.244	17.356	17.356	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.878	0.938	14.544	-15.730	-15.730	0.000	0.000	0.000	0.000
21	A	29	ILE	0	0.032	0.011	10.916	-1.265	-1.265	0.000	0.000	0.000	0.000
22	A	30	ALA	0	0.002	0.000	15.333	0.299	0.299	0.000	0.000	0.000	0.000
23	A	31	ASP	-1	-0.817	-0.882	12.294	23.408	23.408	0.000	0.000	0.000	0.000
24	A	32	ILE	0	-0.019	-0.013	14.919	0.157	0.157	0.000	0.000	0.000	0.000
25	A	33	GLY	0	-0.031	-0.020	17.641	-0.617	-0.617	0.000	0.000	0.000	0.000
26	A	34	SER	0	-0.051	-0.041	11.854	1.041	1.041	0.000	0.000	0.000	0.000
27	A	35	ASP	-1	-0.759	-0.867	11.242	22.532	22.532	0.000	0.000	0.000	0.000
28	A	36	HIS	0	-0.053	-0.043	8.644	1.580	1.580	0.000	0.000	0.000	0.000
29	A	37	ALA	0	0.025	0.006	8.108	2.928	2.928	0.000	0.000	0.000	0.000
30	A	38	TYR	0	-0.032	-0.032	4.138	4.176	4.326	-0.001	-0.016	-0.134	0.000
31	A	39	LEU	0	-0.004	0.006	5.502	5.152	5.152	0.000	0.000	0.000	0.000
32	A	40	PRO	0	-0.010	-0.015	7.617	1.150	1.150	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.014	-0.001	2.494	-8.899	-7.349	1.215	-1.147	-1.616	0.018
34	A	42	PHE	0	0.022	0.007	3.988	2.429	3.015	0.015	-0.163	-0.438	0.001
35	A	43	ALA	0	0.017	-0.004	4.887	-2.747	-2.745	-0.001	-0.004	0.003	0.000
36	A	44	VAL	0	-0.008	0.010	6.516	-2.869	-2.869	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.773	0.881	1.847	-144.229	-151.528	25.204	-9.580	-8.325	0.126
38	A	46	ASN	0	-0.025	0.005	5.604	-6.004	-6.011	-0.001	0.000	0.008	0.000
39	A	47	GLN	0	-0.009	-0.003	8.630	-3.841	-3.841	0.000	0.000	0.000	0.000
40	A	48	THR	0	-0.020	-0.013	10.417	-2.602	-2.602	0.000	0.000	0.000	0.000
41	A	49	ALA	0	-0.058	-0.029	10.327	-2.235	-2.235	0.000	0.000	0.000	0.000
42	A	50	SER	0	-0.017	-0.021	11.059	1.784	1.784	0.000	0.000	0.000	0.000
43	A	51	PHE	0	-0.042	-0.026	12.417	0.431	0.431	0.000	0.000	0.000	0.000
44	A	52	ALA	0	0.023	0.011	10.563	-0.528	-0.528	0.000	0.000	0.000	0.000
45	A	53	ILE	0	-0.027	-0.002	12.584	0.086	0.086	0.000	0.000	0.000	0.000
46	A	54	ALA	0	0.023	0.003	11.270	0.430	0.430	0.000	0.000	0.000	0.000
47	A	55	GLY	0	0.011	0.010	13.408	-0.516	-0.516	0.000	0.000	0.000	0.000
48	A	56	GLH	0	-0.064	-0.060	13.767	-0.131	-0.131	0.000	0.000	0.000	0.000
49	A	57	VAL	0	0.058	0.028	18.088	-0.571	-0.571	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.001	-0.006	20.205	-0.649	-0.649	0.000	0.000	0.000	0.000
51	A	59	ASP	-1	-0.749	-0.880	19.223	15.551	15.551	0.000	0.000	0.000	0.000
52	A	60	GLY	0	-0.006	0.020	17.998	0.685	0.685	0.000	0.000	0.000	0.000
53	A	61	PRO	0	0.063	0.015	14.736	1.070	1.070	0.000	0.000	0.000	0.000
54	A	62	PHE	0	0.004	0.019	14.064	1.594	1.594	0.000	0.000	0.000	0.000
55	A	63	GLN	0	0.008	-0.013	14.578	1.728	1.728	0.000	0.000	0.000	0.000
56	A	64	SER	0	-0.022	-0.014	11.521	1.243	1.243	0.000	0.000	0.000	0.000
57	A	65	ALA	0	0.047	0.034	10.030	2.753	2.753	0.000	0.000	0.000	0.000
58	A	66	GLN	0	0.012	0.006	9.737	3.330	3.330	0.000	0.000	0.000	0.000
59	A	67	LYS	1	0.875	0.943	10.315	-21.017	-21.017	0.000	0.000	0.000	0.000
60	A	68	GLN	0	0.029	0.029	3.145	-8.115	-6.757	0.090	-0.744	-0.703	0.001
61	A	69	VAL	0	0.049	0.014	5.363	8.565	8.671	-0.001	0.000	-0.105	0.000
62	A	70	ARG	1	0.839	0.913	6.812	-23.218	-23.218	0.000	0.000	0.000	0.000
63	A	71	SER	0	-0.028	-0.010	5.739	-2.478	-2.478	0.000	0.000	0.000	0.000
64	A	72	SER	0	-0.042	-0.044	1.565	-20.874	-32.078	27.265	-10.555	-5.505	0.074
65	A	73	GLY	0	-0.010	0.003	3.333	0.716	-0.080	-0.003	1.201	-0.402	0.004
66	A	74	LEU	0	0.015	0.000	4.202	-1.827	-1.585	0.001	-0.053	-0.191	0.000
67	A	75	THR	0	0.006	-0.017	7.729	-2.580	-2.580	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.973	-0.969	10.909	20.932	20.932	0.000	0.000	0.000	0.000
69	A	77	GLN	0	-0.061	-0.041	9.672	0.450	0.450	0.000	0.000	0.000	0.000
70	A	78	ILE	0	-0.024	-0.008	6.639	-0.341	-0.341	0.000	0.000	0.000	0.000
71	A	79	ASP	-1	-0.764	-0.866	10.981	19.247	19.247	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.044	-0.016	11.541	-0.595	-0.595	0.000	0.000	0.000	0.000
73	A	81	ARG	1	0.663	0.786	14.281	-18.383	-18.383	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.831	0.896	17.965	-14.250	-14.250	0.000	0.000	0.000	0.000
75	A	83	GLY	0	0.001	-0.012	20.647	-0.644	-0.644	0.000	0.000	0.000	0.000
76	A	84	ASN	0	-0.003	-0.002	22.701	0.750	0.750	0.000	0.000	0.000	0.000
77	A	85	GLY	0	0.059	0.022	23.310	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	86	LEU	0	0.029	0.015	22.017	0.695	0.695	0.000	0.000	0.000	0.000
79	A	87	ALA	0	-0.034	-0.008	23.604	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	88	VAL	0	-0.031	-0.001	19.121	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	89	ILE	0	0.031	0.029	19.970	0.668	0.668	0.000	0.000	0.000	0.000
82	A	90	GLU	-1	-0.832	-0.922	22.114	11.061	11.061	0.000	0.000	0.000	0.000
83	A	91	LYS	1	0.915	0.953	24.084	-10.470	-10.470	0.000	0.000	0.000	0.000
84	A	92	LYS	1	0.870	0.920	22.954	-13.933	-13.933	0.000	0.000	0.000	0.000
85	A	93	ASP	-1	-0.741	-0.825	20.086	15.317	15.317	0.000	0.000	0.000	0.000
86	A	94	ALA	0	-0.006	0.010	20.485	0.796	0.796	0.000	0.000	0.000	0.000
87	A	95	ILE	0	0.014	0.012	17.828	0.494	0.494	0.000	0.000	0.000	0.000
88	A	96	ASP	-1	-0.799	-0.881	18.606	14.968	14.968	0.000	0.000	0.000	0.000
89	A	97	THR	0	-0.040	-0.053	17.422	-1.119	-1.119	0.000	0.000	0.000	0.000
90	A	98	ILE	0	-0.014	-0.004	17.993	0.813	0.813	0.000	0.000	0.000	0.000
91	A	99	VAL	0	-0.003	0.000	14.434	-0.559	-0.559	0.000	0.000	0.000	0.000
92	A	100	ILE	0	0.034	0.006	17.338	0.142	0.142	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.023	0.008	15.910	-0.532	-0.532	0.000	0.000	0.000	0.000
94	A	102	GLY	0	0.016	0.018	18.062	0.140	0.140	0.000	0.000	0.000	0.000
95	A	103	MET	0	-0.006	0.014	18.895	-0.712	-0.712	0.000	0.000	0.000	0.000
96	A	104	GLY	0	0.005	-0.002	22.409	-0.178	-0.178	0.000	0.000	0.000	0.000
97	A	105	GLY	0	0.039	0.014	26.031	0.135	0.135	0.000	0.000	0.000	0.000
98	A	106	THR	0	0.044	0.010	27.408	0.075	0.075	0.000	0.000	0.000	0.000
99	A	107	LEU	0	-0.010	0.027	24.591	-0.159	-0.159	0.000	0.000	0.000	0.000
100	A	108	ILE	0	0.018	0.004	22.260	0.087	0.087	0.000	0.000	0.000	0.000
101	A	109	ARG	1	0.748	0.834	25.458	-9.206	-9.206	0.000	0.000	0.000	0.000
102	A	110	THR	0	0.001	-0.009	28.960	-0.190	-0.190	0.000	0.000	0.000	0.000
103	A	111	ILE	0	-0.020	-0.010	23.025	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	112	LEU	0	-0.022	-0.014	24.397	0.152	0.152	0.000	0.000	0.000	0.000
105	A	113	GLU	-1	-0.847	-0.910	27.496	9.373	9.373	0.000	0.000	0.000	0.000
106	A	114	GLU	-1	-0.924	-0.971	29.336	10.491	10.491	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.017	-0.012	27.105	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	116	ALA	0	0.066	0.041	27.907	0.242	0.242	0.000	0.000	0.000	0.000
109	A	117	ALA	0	-0.011	-0.012	29.928	0.046	0.046	0.000	0.000	0.000	0.000
110	A	118	LYS	1	0.746	0.852	25.094	-12.197	-12.197	0.000	0.000	0.000	0.000
111	A	119	LEU	0	0.032	0.026	25.125	0.479	0.479	0.000	0.000	0.000	0.000
112	A	120	ALA	0	-0.046	-0.022	26.869	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	121	GLY	0	-0.001	-0.005	26.552	0.040	0.040	0.000	0.000	0.000	0.000
114	A	122	VAL	0	-0.057	0.002	22.147	0.247	0.247	0.000	0.000	0.000	0.000
115	A	123	THR	0	-0.048	-0.036	22.520	-0.392	-0.392	0.000	0.000	0.000	0.000
116	A	124	LYS	1	0.776	0.860	18.151	-16.788	-16.788	0.000	0.000	0.000	0.000
117	A	125	LEU	0	-0.004	0.010	21.408	0.473	0.473	0.000	0.000	0.000	0.000
118	A	126	ILE	0	-0.018	-0.012	16.639	-0.303	-0.303	0.000	0.000	0.000	0.000
119	A	127	LEU	0	0.010	0.006	19.223	0.561	0.561	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.010	-0.009	17.995	0.594	0.594	0.000	0.000	0.000	0.000
121	A	129	PRO	0	0.010	0.015	20.388	0.216	0.216	0.000	0.000	0.000	0.000
122	A	130	ASN	0	-0.012	-0.012	20.872	0.428	0.428	0.000	0.000	0.000	0.000
123	A	131	ILE	0	0.019	0.004	23.714	-0.365	-0.365	0.000	0.000	0.000	0.000
124	A	132	ALA	0	0.002	-0.005	27.542	0.181	0.181	0.000	0.000	0.000	0.000
125	A	133	ALA	0	0.071	0.030	27.054	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	134	TRP	0	0.058	0.036	28.389	0.111	0.111	0.000	0.000	0.000	0.000
127	A	135	GLN	0	-0.005	0.008	30.672	-0.037	-0.037	0.000	0.000	0.000	0.000
128	A	136	LEU	0	0.017	0.001	25.251	-0.055	-0.055	0.000	0.000	0.000	0.000
129	A	137	ARG	1	0.743	0.879	27.704	-10.571	-10.571	0.000	0.000	0.000	0.000
130	A	138	GLU	-1	-0.827	-0.899	31.592	8.483	8.483	0.000	0.000	0.000	0.000
131	A	139	TRP	0	-0.017	-0.001	28.182	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	140	SER	0	-0.023	-0.034	30.399	-0.143	-0.143	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.874	-0.935	32.003	8.157	8.157	0.000	0.000	0.000	0.000
134	A	142	GLN	0	-0.026	-0.022	35.806	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	143	ASN	0	-0.066	-0.028	32.455	-0.132	-0.132	0.000	0.000	0.000	0.000
136	A	144	ASN	0	-0.010	0.001	33.601	0.058	0.058	0.000	0.000	0.000	0.000
137	A	145	TRP	0	0.040	0.017	25.418	0.349	0.349	0.000	0.000	0.000	0.000
138	A	146	LEU	0	0.018	0.033	30.906	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	147	ILE	0	0.006	-0.005	27.311	0.431	0.431	0.000	0.000	0.000	0.000
140	A	148	THR	0	-0.023	-0.017	25.416	-0.217	-0.217	0.000	0.000	0.000	0.000
141	A	149	SER	0	-0.018	-0.037	23.761	0.084	0.084	0.000	0.000	0.000	0.000
142	A	150	GLU	-1	-0.756	-0.876	24.016	10.904	10.904	0.000	0.000	0.000	0.000
143	A	151	ALA	0	0.021	0.016	21.140	0.113	0.113	0.000	0.000	0.000	0.000
144	A	152	ILE	0	-0.016	0.001	23.291	0.037	0.037	0.000	0.000	0.000	0.000
145	A	153	LEU	0	-0.003	0.007	18.063	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	154	ARG	1	0.910	0.940	21.682	-11.071	-11.071	0.000	0.000	0.000	0.000
147	A	155	GLU	-1	-0.743	-0.830	14.962	18.496	18.496	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.779	-0.889	18.206	15.405	15.405	0.000	0.000	0.000	0.000
149	A	157	ASN	0	-0.040	-0.022	21.002	-0.398	-0.398	0.000	0.000	0.000	0.000
150	A	158	LYS	1	0.826	0.916	19.384	-14.936	-14.936	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.009	-0.015	22.911	0.294	0.294	0.000	0.000	0.000	0.000
152	A	160	TYR	0	-0.029	-0.017	19.426	0.083	0.083	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.804	-0.899	22.604	10.708	10.708	0.000	0.000	0.000	0.000
154	A	162	ILE	0	-0.025	-0.023	17.633	0.402	0.402	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.022	-0.002	21.721	-0.586	-0.586	0.000	0.000	0.000	0.000
156	A	164	VAL	0	0.004	0.006	20.869	0.661	0.661	0.000	0.000	0.000	0.000
157	A	165	LEU	0	-0.006	-0.002	23.397	-0.622	-0.622	0.000	0.000	0.000	0.000
158	A	166	ALA	0	0.027	0.015	24.707	0.611	0.611	0.000	0.000	0.000	0.000
159	A	167	PRO	0	0.010	0.007	26.974	-0.377	-0.377	0.000	0.000	0.000	0.000
160	A	168	SER	0	-0.055	-0.038	30.173	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	169	GLU	-1	-0.940	-0.966	33.661	8.351	8.351	0.000	0.000	0.000	0.000
162	A	170	LYS	1	0.901	0.957	36.864	-8.216	-8.216	0.000	0.000	0.000	0.000
163	A	171	PRO	0	0.032	0.013	37.304	0.207	0.207	0.000	0.000	0.000	0.000
164	A	172	VAL	0	-0.028	0.010	33.748	0.008	0.008	0.000	0.000	0.000	0.000
165	A	173	THR	0	-0.023	-0.015	37.031	-0.118	-0.118	0.000	0.000	0.000	0.000
166	A	174	TRP	0	-0.018	-0.011	32.308	0.034	0.034	0.000	0.000	0.000	0.000
167	A	175	THR	0	-0.004	-0.020	38.148	-0.212	-0.212	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.917	0.937	38.318	-6.910	-6.910	0.000	0.000	0.000	0.000
169	A	177	GLN	0	0.005	-0.014	38.152	0.213	0.213	0.000	0.000	0.000	0.000
170	A	178	GLU	-1	-0.806	-0.881	34.878	8.748	8.748	0.000	0.000	0.000	0.000
171	A	179	ILE	0	0.008	0.008	33.557	0.350	0.350	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.059	-0.035	33.416	0.267	0.267	0.000	0.000	0.000	0.000
173	A	181	PHE	0	-0.028	-0.033	32.459	0.221	0.221	0.000	0.000	0.000	0.000
174	A	182	GLY	0	0.057	0.026	30.098	0.304	0.304	0.000	0.000	0.000	0.000
175	A	183	PRO	0	-0.009	0.005	30.438	-0.206	-0.206	0.000	0.000	0.000	0.000
176	A	184	CYS	0	-0.052	-0.018	28.034	-0.263	-0.263	0.000	0.000	0.000	0.000
177	A	185	LEU	0	0.021	0.017	25.880	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	186	LEU	0	-0.025	-0.010	29.839	-0.169	-0.169	0.000	0.000	0.000	0.000
179	A	187	LYS	1	0.819	0.898	32.691	-9.254	-9.254	0.000	0.000	0.000	0.000
180	A	188	GLU	-1	-0.889	-0.908	26.475	11.048	11.048	0.000	0.000	0.000	0.000
181	A	189	GLN	0	-0.080	-0.056	31.090	-0.099	-0.099	0.000	0.000	0.000	0.000
182	A	190	SER	0	0.011	-0.008	28.094	-0.164	-0.164	0.000	0.000	0.000	0.000
183	A	191	ALA	0	0.047	0.012	29.583	-0.157	-0.157	0.000	0.000	0.000	0.000
184	A	192	ILE	0	-0.035	0.008	24.145	-0.159	-0.159	0.000	0.000	0.000	0.000
185	A	193	PHE	0	0.040	0.026	28.303	-0.117	-0.117	0.000	0.000	0.000	0.000
186	A	194	LYS	1	0.875	0.927	30.277	-8.372	-8.372	0.000	0.000	0.000	0.000
187	A	195	SER	0	-0.044	-0.043	30.532	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	196	LYS	1	0.839	0.922	28.427	-10.343	-10.343	0.000	0.000	0.000	0.000
189	A	197	TRP	0	0.045	0.012	30.698	-0.276	-0.276	0.000	0.000	0.000	0.000
190	A	198	ARG	1	0.857	0.922	34.505	-7.659	-7.659	0.000	0.000	0.000	0.000
191	A	199	HIS	0	-0.039	-0.015	33.732	-0.290	-0.290	0.000	0.000	0.000	0.000
192	A	200	GLU	-1	-0.826	-0.892	31.751	9.321	9.321	0.000	0.000	0.000	0.000
193	A	201	ALA	0	0.018	0.009	36.141	-0.201	-0.201	0.000	0.000	0.000	0.000
194	A	202	ASN	0	0.040	0.016	39.274	-0.264	-0.264	0.000	0.000	0.000	0.000
195	A	203	THR	0	-0.032	-0.015	37.324	-0.177	-0.177	0.000	0.000	0.000	0.000
196	A	204	TRP	0	-0.001	-0.025	35.948	-0.152	-0.152	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.058	0.023	41.649	-0.042	-0.042	0.000	0.000	0.000	0.000
198	A	206	ASN	0	0.034	0.023	41.936	-0.304	-0.304	0.000	0.000	0.000	0.000
199	A	207	ILE	0	-0.042	-0.001	40.184	-0.126	-0.126	0.000	0.000	0.000	0.000
200	A	208	ILE	0	0.040	0.018	44.677	-0.128	-0.128	0.000	0.000	0.000	0.000
201	A	209	GLN	0	-0.034	-0.002	47.644	-0.129	-0.129	0.000	0.000	0.000	0.000
202	A	210	THR	0	-0.015	-0.027	46.468	-0.125	-0.125	0.000	0.000	0.000	0.000
203	A	211	ILE	0	-0.031	-0.013	46.454	-0.097	-0.097	0.000	0.000	0.000	0.000
204	A	212	SER	0	-0.009	-0.019	50.180	-0.147	-0.147	0.000	0.000	0.000	0.000
205	A	213	ASN	0	-0.025	-0.008	52.595	-0.063	-0.063	0.000	0.000	0.000	0.000
206	A	214	ASN	0	-0.086	-0.037	51.243	-0.133	-0.133	0.000	0.000	0.000	0.000
207	A	215	GLN	0	-0.009	0.004	54.338	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	216	PRO	0	-0.016	-0.004	57.420	-0.040	-0.040	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.012	-0.002	52.644	0.073	0.073	0.000	0.000	0.000	0.000
210	A	218	SER	0	0.015	-0.012	52.843	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	219	THR	0	0.046	0.009	53.566	0.058	0.058	0.000	0.000	0.000	0.000
212	A	220	GLU	-1	-0.822	-0.894	49.402	6.075	6.075	0.000	0.000	0.000	0.000
213	A	221	ASN	0	-0.039	-0.031	48.614	0.279	0.279	0.000	0.000	0.000	0.000
214	A	222	GLN	0	0.028	0.016	50.019	0.107	0.107	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.065	-0.029	49.210	0.010	0.010	0.000	0.000	0.000	0.000
216	A	224	LYS	1	0.952	0.976	43.317	-7.000	-7.000	0.000	0.000	0.000	0.000
217	A	225	ILE	0	0.012	0.008	45.930	0.154	0.154	0.000	0.000	0.000	0.000
218	A	226	ARG	1	0.999	1.012	47.312	-6.016	-6.016	0.000	0.000	0.000	0.000
219	A	227	GLU	-1	-0.863	-0.902	41.725	7.709	7.709	0.000	0.000	0.000	0.000
220	A	228	LEU	0	-0.020	-0.013	41.506	0.176	0.176	0.000	0.000	0.000	0.000
221	A	229	GLU	-1	-0.860	-0.944	43.591	6.349	6.349	0.000	0.000	0.000	0.000
222	A	230	HIS	0	0.016	0.028	42.908	0.005	0.005	0.000	0.000	0.000	0.000
223	A	231	LYS	1	0.799	0.880	38.388	-7.802	-7.802	0.000	0.000	0.000	0.000
224	A	232	ILE	0	0.014	0.003	40.598	0.149	0.149	0.000	0.000	0.000	0.000
225	A	233	ALA	0	0.004	0.006	42.547	0.049	0.049	0.000	0.000	0.000	0.000
226	A	234	LEU	0	-0.030	-0.016	39.705	0.012	0.012	0.000	0.000	0.000	0.000
227	A	235	VAL	0	0.011	0.001	37.083	0.117	0.117	0.000	0.000	0.000	0.000
228	A	236	GLU	-1	-0.794	-0.860	39.501	6.982	6.982	0.000	0.000	0.000	0.000
229	A	237	ASP	-1	-0.848	-0.903	42.460	7.181	7.181	0.000	0.000	0.000	0.000
230	A	238	VAL	0	-0.036	-0.028	36.577	0.008	0.008	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.057	-0.019	36.340	0.163	0.163	0.000	0.000	0.000	0.000
232	A	240	LYS	1	0.827	0.917	39.375	-7.218	-7.218	0.000	0.000	0.000	0.000
233	A	241	GLU	-1	-0.871	-0.917	39.600	7.693	7.693	0.000	0.000	0.000	0.000
234	A	242	GLY	0	-0.078	-0.058	43.247	-0.029	-0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:GLU)