FMO DATABASE

FMODB ID: Z653N

Calculation Name: 3QXL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QXL

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JS13

Base Structure: X-ray

Registration Date: 2023-09-19

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	245
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3329958.735282
FMO2-HF: Nuclear repulsion	3230538.202831
FMO2-HF: Total energy	-99420.532451
FMO2-MP2: Total energy	-99712.37777

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:44:PHE)

Summations of interaction energy for fragment #1(A:44:PHE)

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.
-12.13	-1.273	10.092	-4.494	-16.457	-0.006

Interaction energy analysis for fragmet #1(A:44:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.037

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	46	VAL	0	0.024	0.002	2.556	-0.828	2.240	0.966	-1.119	-2.915	0.000
4	A	47	LEU	0	0.025	0.006	3.559	0.887	0.993	0.013	0.160	-0.280	0.000
5	A	48	LYS	1	0.818	0.922	5.526	-0.420	-0.420	0.000	0.000	0.000	0.000
6	A	49	VAL	0	-0.005	0.026	2.104	-0.133	-0.207	2.268	-0.476	-1.718	-0.003
7	A	50	THR	0	0.009	-0.007	5.501	-0.283	-0.283	0.000	0.000	0.000	0.000
8	A	51	PRO	0	0.004	-0.023	8.125	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	52	GLU	-1	-0.902	-0.955	10.020	-0.180	-0.180	0.000	0.000	0.000	0.000
10	A	53	GLU	-1	-0.839	-0.909	7.065	-0.063	-0.063	0.000	0.000	0.000	0.000
11	A	54	PHE	0	0.023	-0.013	2.105	-0.485	-0.123	1.295	-0.392	-1.265	-0.001
12	A	55	ALA	0	-0.008	0.006	7.786	0.083	0.083	0.000	0.000	0.000	0.000
13	A	56	SER	0	0.023	0.022	10.288	0.065	0.065	0.000	0.000	0.000	0.000
14	A	57	GLN	0	0.030	0.004	6.721	0.136	0.136	0.000	0.000	0.000	0.000
15	A	58	ILE	0	-0.010	-0.016	8.745	0.052	0.052	0.000	0.000	0.000	0.000
16	A	59	THR	0	0.021	-0.008	11.371	0.032	0.032	0.000	0.000	0.000	0.000
17	A	60	LEU	0	-0.038	-0.013	11.977	0.026	0.026	0.000	0.000	0.000	0.000
18	A	61	MET	0	-0.106	-0.046	10.004	0.062	0.062	0.000	0.000	0.000	0.000
19	A	62	ASP	-1	-0.759	-0.830	14.142	-0.276	-0.276	0.000	0.000	0.000	0.000
20	A	63	ILE	0	0.014	0.013	16.956	0.011	0.011	0.000	0.000	0.000	0.000
21	A	64	PRO	0	-0.001	-0.004	17.555	0.005	0.005	0.000	0.000	0.000	0.000
22	A	65	VAL	0	-0.017	0.000	18.643	0.002	0.002	0.000	0.000	0.000	0.000
23	A	66	PHE	0	0.009	0.007	21.125	0.001	0.001	0.000	0.000	0.000	0.000
24	A	67	LYS	1	0.908	0.951	22.775	0.061	0.061	0.000	0.000	0.000	0.000
25	A	68	ALA	0	-0.007	0.015	24.404	0.007	0.007	0.000	0.000	0.000	0.000
26	A	69	ILE	0	-0.057	-0.025	24.907	0.001	0.001	0.000	0.000	0.000	0.000
27	A	70	GLN	0	0.011	0.020	28.003	0.005	0.005	0.000	0.000	0.000	0.000
28	A	71	PRO	0	0.052	0.024	31.700	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	72	GLU	-1	-0.828	-0.938	34.618	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	73	GLU	-1	-0.800	-0.868	29.599	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	74	LEU	0	-0.044	-0.023	29.863	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	75	ALA	0	0.053	0.016	33.504	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	76	SER	0	-0.020	0.005	34.552	0.000	0.000	0.000	0.000	0.000	0.000
34	A	77	CYS	0	-0.009	-0.012	34.798	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	78	GLY	0	-0.009	-0.017	34.790	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	79	TRP	0	0.024	0.019	29.077	0.000	0.000	0.000	0.000	0.000	0.000
37	A	80	SER	0	-0.021	-0.031	29.807	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	81	LYS	1	0.907	0.982	31.974	0.086	0.086	0.000	0.000	0.000	0.000
39	A	82	LYS	1	1.012	1.004	33.332	0.071	0.071	0.000	0.000	0.000	0.000
40	A	83	GLU	-1	-0.881	-0.958	33.679	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	84	LYS	1	0.959	1.009	27.448	0.155	0.155	0.000	0.000	0.000	0.000
42	A	85	HIS	0	-0.010	-0.018	25.567	0.006	0.006	0.000	0.000	0.000	0.000
43	A	86	SER	0	-0.050	-0.020	30.343	0.007	0.007	0.000	0.000	0.000	0.000
44	A	87	LEU	0	-0.045	-0.017	33.469	0.004	0.004	0.000	0.000	0.000	0.000
45	A	88	ALA	0	-0.005	-0.004	30.547	0.002	0.002	0.000	0.000	0.000	0.000
46	A	89	PRO	0	0.038	0.017	28.229	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	90	ASN	0	-0.017	-0.046	25.353	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	91	VAL	0	0.035	0.031	24.740	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	92	VAL	0	-0.032	-0.012	24.759	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	93	ALA	0	-0.015	-0.011	21.745	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	94	PHE	0	0.025	-0.002	19.767	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	95	THR	0	0.001	-0.010	20.353	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	96	ARG	1	0.912	0.966	15.916	0.192	0.192	0.000	0.000	0.000	0.000
54	A	97	ARG	1	0.850	0.929	12.512	0.243	0.243	0.000	0.000	0.000	0.000
55	A	98	PHE	0	0.016	0.023	15.652	-0.056	-0.056	0.000	0.000	0.000	0.000
56	A	99	ASN	0	0.050	0.026	16.722	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	100	GLN	0	-0.091	-0.032	12.721	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	101	VAL	0	0.004	-0.003	11.469	-0.121	-0.121	0.000	0.000	0.000	0.000
59	A	102	SER	0	0.026	0.006	12.278	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	103	PHE	0	-0.034	-0.021	11.267	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	104	TRP	0	-0.018	-0.017	4.887	0.367	0.367	0.000	0.000	0.000	0.000
62	A	105	VAL	0	0.015	0.018	9.518	-0.237	-0.237	0.000	0.000	0.000	0.000
63	A	106	VAL	0	0.005	-0.004	11.276	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	107	ARG	1	0.922	0.958	10.026	0.925	0.925	0.000	0.000	0.000	0.000
65	A	108	GLU	-1	-0.841	-0.900	5.405	-4.684	-4.684	0.000	0.000	0.000	0.000
66	A	109	ILE	0	-0.026	-0.003	8.721	0.059	0.059	0.000	0.000	0.000	0.000
67	A	110	LEU	0	-0.072	-0.051	11.917	0.089	0.089	0.000	0.000	0.000	0.000
68	A	111	THR	0	-0.075	-0.056	9.416	0.014	0.014	0.000	0.000	0.000	0.000
69	A	112	ALA	0	0.032	0.037	9.958	-0.069	-0.069	0.000	0.000	0.000	0.000
70	A	113	GLN	0	0.005	-0.005	8.184	0.288	0.288	0.000	0.000	0.000	0.000
71	A	114	THR	0	0.006	0.005	11.904	0.123	0.123	0.000	0.000	0.000	0.000
72	A	115	LEU	0	0.039	0.025	14.991	-0.074	-0.074	0.000	0.000	0.000	0.000
73	A	116	LYS	1	0.967	0.982	16.855	0.186	0.186	0.000	0.000	0.000	0.000
74	A	117	ILE	0	0.049	0.020	10.505	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	118	ARG	1	0.884	0.952	12.335	0.464	0.464	0.000	0.000	0.000	0.000
76	A	119	ALA	0	0.001	-0.001	13.867	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.932	-0.971	12.499	-0.444	-0.444	0.000	0.000	0.000	0.000
78	A	121	ILE	0	0.016	0.014	7.990	0.007	0.007	0.000	0.000	0.000	0.000
79	A	122	LEU	0	-0.008	0.008	11.041	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	123	SER	0	-0.062	-0.051	13.942	0.021	0.021	0.000	0.000	0.000	0.000
81	A	124	HIS	0	-0.014	-0.014	6.531	0.229	0.229	0.000	0.000	0.000	0.000
82	A	125	PHE	0	0.053	0.011	7.929	0.062	0.062	0.000	0.000	0.000	0.000
83	A	126	VAL	0	-0.025	0.000	11.642	0.096	0.096	0.000	0.000	0.000	0.000
84	A	127	LYS	1	0.913	0.952	12.920	0.472	0.472	0.000	0.000	0.000	0.000
85	A	128	ILE	0	0.003	0.014	7.539	0.063	0.063	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.003	0.011	11.995	0.066	0.066	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.956	0.967	15.183	0.289	0.289	0.000	0.000	0.000	0.000
88	A	131	LYS	1	0.856	0.936	13.374	0.281	0.281	0.000	0.000	0.000	0.000
89	A	132	LEU	0	0.006	0.011	12.879	0.033	0.033	0.000	0.000	0.000	0.000
90	A	133	LEU	0	-0.008	0.007	16.145	0.031	0.031	0.000	0.000	0.000	0.000
91	A	134	GLU	-1	-0.902	-0.946	18.426	-0.183	-0.183	0.000	0.000	0.000	0.000
92	A	135	LEU	0	-0.019	0.003	14.578	0.021	0.021	0.000	0.000	0.000	0.000
93	A	136	ASN	0	0.054	0.029	19.099	0.005	0.005	0.000	0.000	0.000	0.000
94	A	137	ASN	0	-0.007	-0.024	15.877	0.016	0.016	0.000	0.000	0.000	0.000
95	A	138	LEU	0	0.037	-0.012	18.528	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	139	HIS	0	-0.007	0.012	17.809	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	140	SER	0	0.003	-0.056	14.436	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	141	LEU	0	-0.057	-0.011	15.885	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	142	MET	0	-0.010	0.004	17.674	-0.032	-0.032	0.000	0.000	0.000	0.000
100	A	143	SER	0	-0.021	-0.010	15.954	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	144	VAL	0	0.013	-0.006	12.632	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	145	VAL	0	0.000	-0.003	15.321	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	146	SER	0	-0.045	-0.021	18.643	0.005	0.005	0.000	0.000	0.000	0.000
104	A	147	ALA	0	0.011	0.010	15.556	0.006	0.006	0.000	0.000	0.000	0.000
105	A	148	LEU	0	-0.044	-0.019	14.511	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	149	GLN	0	-0.009	-0.010	18.066	0.012	0.012	0.000	0.000	0.000	0.000
107	A	150	SER	0	-0.038	-0.010	18.785	0.026	0.026	0.000	0.000	0.000	0.000
108	A	151	ALA	0	0.030	0.009	21.497	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	152	PRO	0	-0.011	-0.020	18.713	0.011	0.011	0.000	0.000	0.000	0.000
110	A	153	ILE	0	0.040	0.026	15.474	-0.029	-0.029	0.000	0.000	0.000	0.000
111	A	154	PHE	0	0.009	0.020	19.311	0.015	0.015	0.000	0.000	0.000	0.000
112	A	155	ARG	1	0.844	0.910	22.546	0.355	0.355	0.000	0.000	0.000	0.000
113	A	156	LEU	0	-0.046	0.003	17.648	0.013	0.013	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.018	-0.007	21.688	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	158	LYS	1	0.919	0.950	22.743	0.247	0.247	0.000	0.000	0.000	0.000
116	A	159	THR	0	0.004	-0.014	16.953	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	160	TRP	0	-0.025	-0.020	19.389	0.003	0.003	0.000	0.000	0.000	0.000
118	A	161	ALA	0	-0.060	-0.024	21.469	0.014	0.014	0.000	0.000	0.000	0.000
119	A	162	LEU	0	-0.020	-0.007	19.829	0.023	0.023	0.000	0.000	0.000	0.000
120	A	163	LEU	0	-0.037	0.009	17.278	0.001	0.001	0.000	0.000	0.000	0.000
121	A	164	ASN	0	0.042	0.028	20.286	0.025	0.025	0.000	0.000	0.000	0.000
122	A	165	ARG	1	1.033	0.984	22.637	0.143	0.143	0.000	0.000	0.000	0.000
123	A	166	LYS	1	0.976	0.994	20.957	0.189	0.189	0.000	0.000	0.000	0.000
124	A	167	ASP	-1	-0.831	-0.903	17.809	-0.362	-0.362	0.000	0.000	0.000	0.000
125	A	168	LYS	1	0.963	0.986	20.164	0.266	0.266	0.000	0.000	0.000	0.000
126	A	169	THR	0	0.001	-0.003	22.549	0.009	0.009	0.000	0.000	0.000	0.000
127	A	170	THR	0	-0.091	-0.048	18.982	0.015	0.015	0.000	0.000	0.000	0.000
128	A	171	PHE	0	0.045	0.010	19.076	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	172	GLU	-1	-0.887	-0.946	20.929	-0.211	-0.211	0.000	0.000	0.000	0.000
130	A	173	LYS	1	0.935	0.966	24.031	0.187	0.187	0.000	0.000	0.000	0.000
131	A	174	LEU	0	-0.013	-0.003	18.585	0.012	0.012	0.000	0.000	0.000	0.000
132	A	175	ASP	-1	-0.859	-0.923	22.650	-0.259	-0.259	0.000	0.000	0.000	0.000
133	A	176	TYR	0	0.000	0.002	23.913	0.016	0.016	0.000	0.000	0.000	0.000
134	A	177	LEU	0	-0.023	-0.018	23.718	0.013	0.013	0.000	0.000	0.000	0.000
135	A	178	MET	0	-0.027	-0.021	21.645	0.010	0.010	0.000	0.000	0.000	0.000
136	A	179	SER	0	0.035	0.039	25.101	0.000	0.000	0.000	0.000	0.000	0.000
137	A	180	LYS	1	1.003	0.984	27.845	0.192	0.192	0.000	0.000	0.000	0.000
138	A	181	GLU	-1	-0.926	-0.968	29.818	-0.131	-0.131	0.000	0.000	0.000	0.000
139	A	182	ASP	-1	-0.910	-0.962	32.876	-0.110	-0.110	0.000	0.000	0.000	0.000
140	A	183	ASN	0	0.037	0.028	33.900	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	184	TYR	0	0.042	0.021	26.715	0.005	0.005	0.000	0.000	0.000	0.000
142	A	185	LYS	1	0.956	1.003	31.146	0.117	0.117	0.000	0.000	0.000	0.000
143	A	186	ARG	1	0.854	0.917	29.988	0.160	0.160	0.000	0.000	0.000	0.000
144	A	187	THR	0	0.030	0.024	26.378	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	188	ARG	1	0.789	0.873	28.560	0.127	0.127	0.000	0.000	0.000	0.000
146	A	189	GLU	-1	-0.968	-0.995	31.512	-0.102	-0.102	0.000	0.000	0.000	0.000
147	A	190	TYR	0	-0.021	-0.013	24.728	0.006	0.006	0.000	0.000	0.000	0.000
148	A	191	ILE	0	0.013	0.024	26.710	0.004	0.004	0.000	0.000	0.000	0.000
149	A	192	ARG	1	0.927	0.975	29.451	0.104	0.104	0.000	0.000	0.000	0.000
150	A	193	SER	0	-0.098	-0.069	30.372	0.007	0.007	0.000	0.000	0.000	0.000
151	A	194	LEU	0	-0.022	-0.012	25.862	0.002	0.002	0.000	0.000	0.000	0.000
152	A	195	LYS	1	0.964	0.991	29.774	0.067	0.067	0.000	0.000	0.000	0.000
153	A	196	MET	0	-0.002	0.002	31.572	0.001	0.001	0.000	0.000	0.000	0.000
154	A	197	VAL	0	-0.022	-0.025	26.316	0.003	0.003	0.000	0.000	0.000	0.000
155	A	198	PRO	0	-0.010	0.032	23.033	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	199	SER	0	-0.028	-0.023	22.730	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	200	ILE	0	-0.014	0.001	18.438	0.008	0.008	0.000	0.000	0.000	0.000
158	A	201	PRO	0	0.017	0.020	22.173	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	202	TYR	0	0.059	0.020	22.446	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	203	LEU	0	0.036	0.004	23.901	0.010	0.010	0.000	0.000	0.000	0.000
161	A	204	GLY	0	0.032	0.016	25.396	0.010	0.010	0.000	0.000	0.000	0.000
162	A	205	ILE	0	-0.012	-0.007	27.185	0.008	0.008	0.000	0.000	0.000	0.000
163	A	206	TYR	0	0.058	0.020	28.524	0.009	0.009	0.000	0.000	0.000	0.000
164	A	207	LEU	0	-0.026	-0.012	27.487	0.007	0.007	0.000	0.000	0.000	0.000
165	A	208	LEU	0	-0.015	-0.011	30.914	0.005	0.005	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.851	-0.920	33.127	-0.102	-0.102	0.000	0.000	0.000	0.000
167	A	210	LEU	0	-0.012	-0.012	33.141	0.006	0.006	0.000	0.000	0.000	0.000
168	A	211	ILE	0	0.020	0.015	32.920	0.004	0.004	0.000	0.000	0.000	0.000
169	A	212	TYR	0	-0.035	-0.014	35.615	0.002	0.002	0.000	0.000	0.000	0.000
170	A	213	ILE	0	-0.003	0.004	38.849	0.004	0.004	0.000	0.000	0.000	0.000
171	A	214	ASP	-1	-0.909	-0.953	39.298	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	215	SER	0	-0.056	-0.023	40.840	0.004	0.004	0.000	0.000	0.000	0.000
173	A	216	ALA	0	-0.042	-0.017	42.497	0.003	0.003	0.000	0.000	0.000	0.000
174	A	217	TYR	0	-0.031	-0.017	44.516	0.003	0.003	0.000	0.000	0.000	0.000
175	A	218	PRO	0	0.058	0.030	45.184	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	219	ALA	0	-0.024	-0.022	44.241	0.002	0.002	0.000	0.000	0.000	0.000
177	A	220	SER	0	-0.271	-0.384	46.232	0.002	0.002	0.000	0.000	0.000	0.000
178	A	221	GLY	0	0.557	0.604	49.295	0.007	0.007	0.000	0.000	0.000	0.000
179	A	222	SER	0	-0.304	-0.132	51.570	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	223	ILE	0	0.071	-0.069	52.427	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	224	MET	0	0.036	0.020	52.812	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	225	GLU	-1	-0.870	-0.941	49.359	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	226	ASN	0	0.007	0.002	48.198	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	227	GLU	-1	-0.957	-0.965	47.995	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	228	GLN	0	0.009	0.012	47.144	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	229	ARG	1	0.865	0.923	41.181	0.067	0.067	0.000	0.000	0.000	0.000
187	A	230	SER	0	-0.005	-0.005	43.235	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	231	ASN	0	-0.024	-0.009	43.474	0.000	0.000	0.000	0.000	0.000	0.000
189	A	232	GLN	0	-0.041	-0.033	42.061	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	233	MET	0	-0.005	-0.001	39.132	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	234	ASN	0	0.025	0.001	38.550	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	235	ASN	0	-0.061	-0.022	39.322	0.002	0.002	0.000	0.000	0.000	0.000
193	A	236	ILE	0	0.001	0.005	34.120	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	237	LEU	0	-0.002	-0.011	34.623	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	238	ARG	1	0.963	1.004	34.663	0.056	0.056	0.000	0.000	0.000	0.000
196	A	239	ILE	0	0.009	0.012	32.379	0.000	0.000	0.000	0.000	0.000	0.000
197	A	240	ILE	0	-0.033	-0.023	29.280	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	241	ALA	0	0.036	0.016	30.258	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	242	ASP	-1	-0.910	-0.953	31.622	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	243	LEU	0	-0.052	-0.038	27.696	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	244	GLN	0	-0.061	-0.054	26.709	0.002	0.002	0.000	0.000	0.000	0.000
202	A	245	VAL	0	-0.032	-0.009	27.224	0.005	0.005	0.000	0.000	0.000	0.000
203	A	246	SER	0	-0.055	-0.020	28.555	0.002	0.002	0.000	0.000	0.000	0.000
204	A	247	CYS	0	-0.034	-0.002	22.562	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	248	SER	0	-0.008	-0.018	23.163	0.004	0.004	0.000	0.000	0.000	0.000
206	A	249	TYR	0	-0.043	-0.031	19.001	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	250	ASP	-1	-0.882	-0.942	20.034	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	251	HIS	0	-0.045	-0.020	19.461	0.016	0.016	0.000	0.000	0.000	0.000
209	A	252	LEU	0	-0.012	-0.001	14.570	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	253	THR	0	0.030	0.014	12.102	0.013	0.013	0.000	0.000	0.000	0.000
211	A	254	THR	0	0.018	0.011	11.168	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	255	LEU	0	-0.018	-0.010	6.653	0.043	0.043	0.000	0.000	0.000	0.000
213	A	256	PRO	0	0.022	0.004	7.187	0.036	0.036	0.000	0.000	0.000	0.000
214	A	257	HIS	0	0.072	0.031	3.381	-0.179	0.131	0.006	-0.052	-0.264	0.000
215	A	258	VAL	0	0.044	0.028	2.448	-0.750	0.800	0.551	-0.599	-1.502	0.002
216	A	259	GLN	0	0.020	-0.006	3.817	0.213	0.313	0.001	0.035	-0.136	0.000
217	A	260	LYS	1	0.925	0.970	6.013	-0.762	-0.762	0.000	0.000	0.000	0.000
218	A	261	TYR	0	-0.009	-0.007	2.736	-5.957	-0.711	4.993	-2.042	-8.198	-0.004
219	A	262	LEU	0	0.043	0.016	5.359	-1.082	-0.893	-0.001	-0.009	-0.179	0.000
220	A	263	LYS	1	0.901	0.958	7.461	-0.362	-0.362	0.000	0.000	0.000	0.000
221	A	264	SER	0	-0.129	-0.053	6.439	-0.264	-0.264	0.000	0.000	0.000	0.000
222	A	265	VAL	0	0.027	0.028	7.327	-0.154	-0.154	0.000	0.000	0.000	0.000
223	A	266	ARG	1	0.970	0.987	9.720	0.469	0.469	0.000	0.000	0.000	0.000
224	A	267	TYR	0	-0.047	-0.035	13.249	-0.071	-0.071	0.000	0.000	0.000	0.000
225	A	268	ILE	0	0.007	-0.012	16.071	0.042	0.042	0.000	0.000	0.000	0.000
226	A	269	GLU	-1	-0.895	-0.947	19.626	-0.232	-0.232	0.000	0.000	0.000	0.000
227	A	270	GLU	-1	-0.830	-0.917	22.113	-0.187	-0.187	0.000	0.000	0.000	0.000
228	A	271	LEU	0	-0.067	-0.033	19.700	0.002	0.002	0.000	0.000	0.000	0.000
229	A	272	GLN	0	0.021	0.017	20.863	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	273	LYS	1	0.957	0.965	22.130	0.208	0.208	0.000	0.000	0.000	0.000
231	A	274	PHE	0	0.043	0.033	20.363	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	275	VAL	0	0.026	0.006	16.923	-0.022	-0.022	0.000	0.000	0.000	0.000
233	A	276	GLU	-1	-0.918	-0.956	19.534	-0.350	-0.350	0.000	0.000	0.000	0.000
234	A	277	ASP	-1	-0.878	-0.942	21.449	-0.274	-0.274	0.000	0.000	0.000	0.000
235	A	278	ASP	-1	-0.956	-0.980	18.153	-0.446	-0.446	0.000	0.000	0.000	0.000
236	A	279	ASN	0	0.013	-0.013	15.994	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	280	TYR	0	0.002	-0.002	18.886	-0.018	-0.018	0.000	0.000	0.000	0.000
238	A	281	LYS	1	0.907	0.947	22.120	0.260	0.260	0.000	0.000	0.000	0.000
239	A	282	LEU	0	-0.037	-0.003	14.620	0.023	0.023	0.000	0.000	0.000	0.000
240	A	283	SER	0	0.011	0.000	19.324	0.012	0.012	0.000	0.000	0.000	0.000
241	A	284	LEU	0	-0.044	-0.030	20.490	0.017	0.017	0.000	0.000	0.000	0.000
242	A	285	ARG	1	0.921	0.966	18.111	0.389	0.389	0.000	0.000	0.000	0.000
243	A	286	ILE	0	-0.028	-0.002	16.455	0.021	0.021	0.000	0.000	0.000	0.000
244	A	287	GLU	-1	-0.808	-0.903	19.785	-0.374	-0.374	0.000	0.000	0.000	0.000
245	A	288	PRO	0	0.017	0.043	22.660	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:44:PHE)