FMO DATABASE

FMODB ID: JL6V9

Calculation Name: 3VA2-C-Xray372

Preferred Name: Interleukin-5 receptor subunit alpha

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3VA2

Chain ID: C

ChEMBL ID: CHEMBL3580483

UniProt ID: Q01344

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	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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4008523.155683
FMO2-HF: Nuclear repulsion	3886298.304063
FMO2-HF: Total energy	-122224.851621
FMO2-MP2: Total energy	-122582.570912

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(C:27:LYS)

Summations of interaction energy for fragment #1(C:27:LYS)

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.
-60.196	-57.17	-0.038	-1.611	-1.377	0

Interaction energy analysis for fragmet #1(C:27:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.961

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].
3	C	29	SER	0	-0.005	0.022	3.804	-1.577	1.449	-0.038	-1.611	-1.377
4	C	30	LEU	0	-0.019	-0.005	6.787	1.513	1.513	0.000	0.000	0.000
5	C	31	LEU	0	-0.003	0.000	9.906	1.099	1.099	0.000	0.000	0.000
6	C	32	PRO	0	-0.036	0.007	12.849	0.410	0.410	0.000	0.000	0.000
7	C	33	PRO	0	0.012	0.010	16.348	-0.029	-0.029	0.000	0.000	0.000
8	C	34	VAL	0	0.039	0.006	18.658	0.307	0.307	0.000	0.000	0.000
9	C	35	ASN	0	-0.038	-0.034	21.393	0.293	0.293	0.000	0.000	0.000
10	C	36	PHE	0	0.002	-0.004	24.022	0.205	0.205	0.000	0.000	0.000
11	C	37	THR	0	-0.051	-0.026	25.801	0.372	0.372	0.000	0.000	0.000
12	C	38	ILE	0	0.048	0.014	29.450	-0.091	-0.091	0.000	0.000	0.000
13	C	39	LYS	1	0.901	0.956	32.119	8.886	8.886	0.000	0.000	0.000
14	C	40	VAL	0	0.039	0.010	35.379	-0.069	-0.069	0.000	0.000	0.000
15	C	41	THR	0	-0.059	-0.034	36.192	0.091	0.091	0.000	0.000	0.000
16	C	42	GLY	0	0.014	0.004	39.127	0.143	0.143	0.000	0.000	0.000
17	C	43	LEU	0	0.012	0.013	41.729	-0.115	-0.115	0.000	0.000	0.000
18	C	44	ALA	0	0.025	0.018	41.234	-0.030	-0.030	0.000	0.000	0.000
19	C	45	GLN	0	0.030	0.018	37.525	-0.100	-0.100	0.000	0.000	0.000
20	C	46	VAL	0	0.024	0.025	33.577	0.094	0.094	0.000	0.000	0.000
21	C	47	LEU	0	-0.065	-0.030	31.220	-0.037	-0.037	0.000	0.000	0.000
22	C	48	LEU	0	0.029	0.021	27.769	-0.023	-0.023	0.000	0.000	0.000
23	C	49	GLN	0	-0.015	-0.033	27.124	0.148	0.148	0.000	0.000	0.000
24	C	50	TRP	0	0.024	0.053	20.389	0.248	0.248	0.000	0.000	0.000
25	C	51	LYS	1	0.902	0.944	22.121	11.323	11.323	0.000	0.000	0.000
26	C	52	PRO	0	-0.001	0.009	16.964	-0.277	-0.277	0.000	0.000	0.000
27	C	53	ASN	0	0.023	-0.004	14.855	0.555	0.555	0.000	0.000	0.000
28	C	54	PRO	0	-0.040	-0.014	15.324	-0.725	-0.725	0.000	0.000	0.000
29	C	55	ASP	-1	-0.913	-0.955	13.719	-19.276	-19.276	0.000	0.000	0.000
30	C	56	GLN	0	-0.087	-0.041	9.207	-0.228	-0.228	0.000	0.000	0.000
31	C	57	GLU	-1	-0.793	-0.901	6.089	-31.148	-31.148	0.000	0.000	0.000
32	C	58	GLN	0	-0.041	-0.033	9.145	1.092	1.092	0.000	0.000	0.000
33	C	59	ARG	1	0.933	0.958	9.918	16.511	16.511	0.000	0.000	0.000
34	C	60	ASN	0	0.034	0.033	8.189	2.313	2.313	0.000	0.000	0.000
35	C	61	VAL	0	-0.008	-0.004	7.346	0.231	0.231	0.000	0.000	0.000
36	C	62	ASN	0	-0.034	-0.022	10.251	-0.138	-0.138	0.000	0.000	0.000
37	C	63	LEU	0	-0.024	0.002	9.804	-0.202	-0.202	0.000	0.000	0.000
38	C	64	GLU	-1	-0.883	-0.936	13.464	-13.587	-13.587	0.000	0.000	0.000
39	C	65	TYR	0	0.002	-0.016	15.908	-0.845	-0.845	0.000	0.000	0.000
40	C	66	GLN	0	0.034	0.017	18.477	-0.321	-0.321	0.000	0.000	0.000
41	C	67	VAL	0	-0.028	-0.014	20.466	-0.139	-0.139	0.000	0.000	0.000
42	C	68	LYS	1	0.914	0.948	23.977	10.792	10.792	0.000	0.000	0.000
43	C	69	ILE	0	-0.028	-0.020	25.922	0.055	0.055	0.000	0.000	0.000
44	C	70	ASN	0	-0.022	-0.021	27.637	-0.043	-0.043	0.000	0.000	0.000
45	C	71	ALA	0	0.023	0.031	31.129	0.243	0.243	0.000	0.000	0.000
46	C	72	PRO	0	-0.033	-0.028	34.643	-0.059	-0.059	0.000	0.000	0.000
47	C	73	LYS	1	0.934	0.938	36.038	7.939	7.939	0.000	0.000	0.000
48	C	74	GLU	-1	-0.880	-0.920	30.688	-9.852	-9.852	0.000	0.000	0.000
49	C	75	ASP	-1	-0.911	-0.955	30.308	-9.388	-9.388	0.000	0.000	0.000
50	C	76	ASP	-1	-0.939	-0.967	23.912	-11.983	-11.983	0.000	0.000	0.000
51	C	77	TYR	0	0.001	0.013	24.870	0.186	0.186	0.000	0.000	0.000
52	C	78	GLU	-1	-0.836	-0.921	19.082	-13.975	-13.975	0.000	0.000	0.000
53	C	79	THR	0	-0.039	-0.030	21.067	0.551	0.551	0.000	0.000	0.000
54	C	80	ARG	1	1.002	0.999	19.753	11.125	11.125	0.000	0.000	0.000
55	C	81	ILE	0	-0.056	-0.017	20.232	-0.309	-0.309	0.000	0.000	0.000
56	C	82	THR	0	0.006	-0.012	20.599	-0.230	-0.230	0.000	0.000	0.000
57	C	83	GLU	-1	-0.896	-0.936	23.108	-9.486	-9.486	0.000	0.000	0.000
58	C	84	SER	0	0.059	0.033	26.587	-0.118	-0.118	0.000	0.000	0.000
59	C	85	LYS	1	0.861	0.939	28.558	8.009	8.009	0.000	0.000	0.000
60	C	86	CYS	0	0.011	0.026	31.625	-0.025	-0.025	0.000	0.000	0.000
61	C	87	VAL	0	-0.004	-0.006	33.421	0.174	0.174	0.000	0.000	0.000
62	C	88	THR	0	0.020	0.002	35.604	-0.056	-0.056	0.000	0.000	0.000
63	C	89	ILE	0	-0.057	-0.015	38.207	0.107	0.107	0.000	0.000	0.000
64	C	90	LEU	0	0.029	-0.011	37.968	-0.178	-0.178	0.000	0.000	0.000
65	C	91	HIS	1	0.764	0.905	41.105	6.641	6.641	0.000	0.000	0.000
66	C	92	LYS	1	0.923	0.954	41.060	7.252	7.252	0.000	0.000	0.000
67	C	93	GLY	0	0.047	0.035	39.207	-0.073	-0.073	0.000	0.000	0.000
68	C	94	PHE	0	-0.040	-0.033	31.734	0.009	0.009	0.000	0.000	0.000
69	C	95	SER	0	0.026	0.028	31.363	-0.185	-0.185	0.000	0.000	0.000
70	C	96	ALA	0	0.027	0.016	28.302	0.031	0.031	0.000	0.000	0.000
71	C	97	SER	0	0.007	-0.017	24.004	0.048	0.048	0.000	0.000	0.000
72	C	98	VAL	0	-0.034	-0.011	20.766	0.050	0.050	0.000	0.000	0.000
73	C	99	ARG	1	0.911	0.965	16.858	15.199	15.199	0.000	0.000	0.000
74	C	100	THR	0	-0.005	-0.029	13.271	0.900	0.900	0.000	0.000	0.000
75	C	101	ILE	0	-0.030	-0.011	13.526	-0.769	-0.769	0.000	0.000	0.000
76	C	102	LEU	0	-0.001	-0.011	6.677	-0.018	-0.018	0.000	0.000	0.000
77	C	103	GLN	0	-0.029	-0.004	10.565	-1.098	-1.098	0.000	0.000	0.000
78	C	104	ASN	0	0.006	-0.004	7.781	0.615	0.615	0.000	0.000	0.000
79	C	105	ASP	-1	-0.871	-0.935	11.972	-17.143	-17.143	0.000	0.000	0.000
80	C	106	HIS	0	-0.064	-0.021	9.940	-0.461	-0.461	0.000	0.000	0.000
81	C	107	SER	0	-0.084	-0.037	8.510	-1.272	-1.272	0.000	0.000	0.000
82	C	108	LEU	0	0.040	0.018	10.901	0.451	0.451	0.000	0.000	0.000
83	C	109	LEU	0	-0.038	-0.021	6.061	-0.716	-0.716	0.000	0.000	0.000
84	C	110	ALA	0	0.049	0.006	10.713	1.156	1.156	0.000	0.000	0.000
85	C	111	SER	0	-0.018	0.011	13.255	-0.268	-0.268	0.000	0.000	0.000
86	C	112	SER	0	0.020	-0.008	14.047	0.556	0.556	0.000	0.000	0.000
87	C	113	TRP	0	-0.007	-0.012	17.079	-0.042	-0.042	0.000	0.000	0.000
88	C	114	ALA	0	-0.003	0.021	20.480	0.112	0.112	0.000	0.000	0.000
89	C	115	SER	0	0.015	-0.005	22.300	0.232	0.232	0.000	0.000	0.000
90	C	116	ALA	0	-0.016	-0.001	25.940	0.041	0.041	0.000	0.000	0.000
91	C	117	GLU	-1	-0.895	-0.946	29.361	-9.031	-9.031	0.000	0.000	0.000
92	C	118	LEU	0	-0.079	-0.030	32.883	0.125	0.125	0.000	0.000	0.000
93	C	119	HIS	0	0.006	-0.015	35.481	0.235	0.235	0.000	0.000	0.000
94	C	120	ALA	0	-0.005	-0.007	38.893	0.112	0.112	0.000	0.000	0.000
95	C	121	PRO	0	-0.026	-0.009	41.835	0.055	0.055	0.000	0.000	0.000
96	C	122	PRO	0	0.019	0.021	45.035	0.036	0.036	0.000	0.000	0.000
97	C	123	GLY	0	0.057	0.011	47.462	0.097	0.097	0.000	0.000	0.000
98	C	124	SER	0	0.001	0.014	49.628	-0.136	-0.136	0.000	0.000	0.000
99	C	125	PRO	0	0.016	-0.001	49.994	-0.009	-0.009	0.000	0.000	0.000
100	C	126	GLY	0	0.028	0.021	51.448	-0.007	-0.007	0.000	0.000	0.000
101	C	127	THR	0	-0.022	-0.027	53.165	0.067	0.067	0.000	0.000	0.000
102	C	128	SER	0	-0.024	-0.002	51.491	-0.005	-0.005	0.000	0.000	0.000
103	C	129	ILE	0	-0.015	0.020	53.036	0.072	0.072	0.000	0.000	0.000
104	C	130	VAL	0	-0.001	-0.016	53.939	-0.106	-0.106	0.000	0.000	0.000
105	C	131	ASN	0	0.006	-0.006	54.552	0.003	0.003	0.000	0.000	0.000
106	C	132	LEU	0	0.009	0.015	50.782	0.082	0.082	0.000	0.000	0.000
107	C	133	THR	0	-0.018	-0.002	53.398	-0.090	-0.090	0.000	0.000	0.000
108	C	134	CYS	0	-0.066	-0.018	53.132	-0.030	-0.030	0.000	0.000	0.000
109	C	135	THR	0	0.003	0.003	55.126	-0.004	-0.004	0.000	0.000	0.000
110	C	136	THR	0	0.025	0.009	53.419	0.005	0.005	0.000	0.000	0.000
111	C	137	ASN	0	0.055	0.032	56.517	-0.009	-0.009	0.000	0.000	0.000
112	C	138	THR	0	-0.015	0.010	57.521	-0.048	-0.048	0.000	0.000	0.000
113	C	139	THR	0	0.048	0.026	59.735	0.068	0.068	0.000	0.000	0.000
114	C	140	GLU	-1	-0.904	-0.961	62.033	-4.683	-4.683	0.000	0.000	0.000
115	C	141	ASP	-1	-0.825	-0.927	61.707	-4.858	-4.858	0.000	0.000	0.000
116	C	142	ASN	0	-0.003	-0.009	64.099	0.017	0.017	0.000	0.000	0.000
117	C	143	TYR	0	-0.051	-0.012	64.011	0.051	0.051	0.000	0.000	0.000
118	C	144	SER	0	0.001	0.000	61.064	0.004	0.004	0.000	0.000	0.000
119	C	145	ARG	1	0.984	0.984	63.361	4.432	4.432	0.000	0.000	0.000
120	C	146	LEU	0	-0.050	-0.008	56.847	-0.036	-0.036	0.000	0.000	0.000
121	C	147	ARG	1	0.960	0.976	54.168	5.323	5.323	0.000	0.000	0.000
122	C	148	SER	0	0.010	0.008	58.005	0.066	0.066	0.000	0.000	0.000
123	C	149	TYR	0	-0.003	-0.009	58.032	-0.121	-0.121	0.000	0.000	0.000
124	C	150	GLN	0	-0.055	-0.018	58.617	-0.044	-0.044	0.000	0.000	0.000
125	C	151	VAL	0	0.030	0.004	54.516	-0.007	-0.007	0.000	0.000	0.000
126	C	152	SER	0	-0.037	0.018	57.625	-0.008	-0.008	0.000	0.000	0.000
127	C	153	LEU	0	-0.008	-0.022	53.479	-0.083	-0.083	0.000	0.000	0.000
128	C	154	HIS	0	-0.033	-0.008	57.460	0.082	0.082	0.000	0.000	0.000
129	C	156	THR	0	0.084	0.036	57.690	0.085	0.085	0.000	0.000	0.000
130	C	157	TRP	0	-0.061	-0.030	56.460	-0.136	-0.136	0.000	0.000	0.000
131	C	158	LEU	0	0.004	-0.003	58.048	0.105	0.105	0.000	0.000	0.000
132	C	159	VAL	0	0.010	-0.004	58.352	-0.091	-0.091	0.000	0.000	0.000
133	C	160	GLY	0	0.073	0.032	58.260	-0.091	-0.091	0.000	0.000	0.000
134	C	161	THR	0	-0.060	-0.036	58.944	0.075	0.075	0.000	0.000	0.000
135	C	162	ASP	-1	-0.912	-0.949	56.826	-5.437	-5.437	0.000	0.000	0.000
136	C	163	ALA	0	-0.046	-0.010	58.911	-0.034	-0.034	0.000	0.000	0.000
137	C	164	PRO	0	0.002	0.003	58.890	0.086	0.086	0.000	0.000	0.000
138	C	165	GLU	-1	-0.935	-0.971	62.016	-4.661	-4.661	0.000	0.000	0.000
139	C	166	ASP	-1	-0.815	-0.892	62.807	-5.013	-5.013	0.000	0.000	0.000
140	C	167	THR	0	-0.067	-0.017	58.531	-0.039	-0.039	0.000	0.000	0.000
141	C	168	GLN	0	0.024	0.014	59.784	0.043	0.043	0.000	0.000	0.000
142	C	169	TYR	0	-0.018	-0.024	55.640	-0.066	-0.066	0.000	0.000	0.000
143	C	170	PHE	0	-0.029	-0.003	54.855	0.096	0.096	0.000	0.000	0.000
144	C	171	LEU	0	-0.013	-0.005	53.523	-0.115	-0.115	0.000	0.000	0.000
145	C	172	TYR	0	-0.021	-0.027	50.417	-0.010	-0.010	0.000	0.000	0.000
146	C	173	TYR	0	-0.054	-0.049	49.775	-0.117	-0.117	0.000	0.000	0.000
147	C	174	ARG	1	0.889	0.919	41.704	7.001	7.001	0.000	0.000	0.000
148	C	175	TYR	0	0.040	0.026	46.041	-0.033	-0.033	0.000	0.000	0.000
149	C	176	GLY	0	0.059	0.033	43.398	0.060	0.060	0.000	0.000	0.000
150	C	177	SER	0	-0.029	-0.021	43.155	-0.143	-0.143	0.000	0.000	0.000
151	C	178	TRP	0	-0.030	-0.003	44.510	0.005	0.005	0.000	0.000	0.000
152	C	179	THR	0	-0.006	-0.021	46.941	-0.086	-0.086	0.000	0.000	0.000
153	C	180	GLU	-1	-0.813	-0.870	49.370	-5.477	-5.477	0.000	0.000	0.000
154	C	181	GLU	-1	-0.844	-0.919	52.944	-5.560	-5.560	0.000	0.000	0.000
155	C	182	CYS	0	-0.126	-0.040	55.018	0.118	0.118	0.000	0.000	0.000
156	C	183	GLN	0	0.040	-0.002	57.957	-0.017	-0.017	0.000	0.000	0.000
157	C	184	GLU	-1	-0.937	-0.960	61.491	-4.655	-4.655	0.000	0.000	0.000
158	C	185	TYR	0	-0.016	-0.013	58.112	-0.065	-0.065	0.000	0.000	0.000
159	C	186	SER	0	-0.019	-0.001	63.483	0.100	0.100	0.000	0.000	0.000
160	C	187	LYS	1	0.887	0.931	64.357	4.706	4.706	0.000	0.000	0.000
161	C	188	ASP	-1	-0.771	-0.884	66.043	-4.702	-4.702	0.000	0.000	0.000
162	C	189	THR	0	-0.010	-0.018	67.929	0.023	0.023	0.000	0.000	0.000
163	C	190	LEU	0	-0.017	-0.003	67.126	0.054	0.054	0.000	0.000	0.000
164	C	191	GLY	0	-0.017	0.016	67.976	-0.018	-0.018	0.000	0.000	0.000
165	C	192	ARG	1	0.871	0.940	62.637	4.835	4.835	0.000	0.000	0.000
166	C	193	ASN	0	-0.054	-0.054	60.352	0.120	0.120	0.000	0.000	0.000
167	C	194	ILE	0	-0.009	-0.006	61.039	-0.062	-0.062	0.000	0.000	0.000
168	C	195	ALA	0	0.021	0.009	60.515	-0.035	-0.035	0.000	0.000	0.000
169	C	197	TRP	0	0.034	0.013	60.326	-0.025	-0.025	0.000	0.000	0.000
170	C	198	PHE	0	0.045	0.022	55.529	-0.002	-0.002	0.000	0.000	0.000
171	C	199	PRO	0	0.046	0.033	59.805	-0.034	-0.034	0.000	0.000	0.000
172	C	200	ARG	1	0.815	0.895	59.542	4.898	4.898	0.000	0.000	0.000
173	C	201	THR	0	-0.015	-0.015	54.149	-0.073	-0.073	0.000	0.000	0.000
174	C	202	PHE	0	-0.062	-0.033	50.894	0.017	0.017	0.000	0.000	0.000
175	C	203	ILE	0	-0.029	-0.010	50.513	-0.123	-0.123	0.000	0.000	0.000
176	C	204	LEU	0	-0.006	0.004	48.062	0.094	0.094	0.000	0.000	0.000
177	C	205	SER	0	0.097	0.041	51.362	-0.085	-0.085	0.000	0.000	0.000
178	C	206	LYS	1	0.823	0.910	50.818	5.571	5.571	0.000	0.000	0.000
179	C	207	GLY	0	-0.017	-0.008	47.996	-0.111	-0.111	0.000	0.000	0.000
180	C	208	ARG	1	0.848	0.901	44.170	6.380	6.380	0.000	0.000	0.000
181	C	209	ASP	-1	-0.886	-0.925	41.516	-7.292	-7.292	0.000	0.000	0.000
182	C	210	TRP	0	-0.021	-0.025	39.437	0.203	0.203	0.000	0.000	0.000
183	C	211	LEU	0	-0.015	-0.004	44.140	0.034	0.034	0.000	0.000	0.000
184	C	212	ALA	0	-0.035	-0.009	43.982	-0.009	-0.009	0.000	0.000	0.000
185	C	213	VAL	0	0.028	0.007	46.059	0.104	0.104	0.000	0.000	0.000
186	C	214	LEU	0	-0.061	-0.042	47.232	-0.115	-0.115	0.000	0.000	0.000
187	C	215	VAL	0	0.056	0.022	49.481	0.110	0.110	0.000	0.000	0.000
188	C	216	ASN	0	0.013	0.001	49.747	-0.077	-0.077	0.000	0.000	0.000
189	C	217	GLY	0	0.059	0.017	52.329	0.121	0.121	0.000	0.000	0.000
190	C	218	SER	0	-0.067	-0.025	54.142	-0.056	-0.056	0.000	0.000	0.000
191	C	219	SER	0	0.034	-0.012	56.609	0.080	0.080	0.000	0.000	0.000
192	C	220	LYS	1	0.948	0.971	58.077	4.989	4.989	0.000	0.000	0.000
193	C	221	HIS	0	-0.058	-0.038	60.396	0.033	0.033	0.000	0.000	0.000
194	C	222	SER	0	-0.017	-0.001	57.227	-0.023	-0.023	0.000	0.000	0.000
195	C	223	ALA	0	0.007	0.013	51.850	-0.031	-0.031	0.000	0.000	0.000
196	C	224	ILE	0	0.006	-0.009	53.200	0.020	0.020	0.000	0.000	0.000
197	C	225	ARG	1	0.910	0.965	47.328	6.378	6.378	0.000	0.000	0.000
198	C	226	PRO	0	0.012	0.022	47.208	0.084	0.084	0.000	0.000	0.000
199	C	227	PHE	0	-0.002	-0.021	48.287	-0.139	-0.139	0.000	0.000	0.000
200	C	228	ASP	-1	-0.701	-0.843	43.805	-6.903	-6.903	0.000	0.000	0.000
201	C	229	GLN	0	-0.026	-0.023	45.872	-0.029	-0.029	0.000	0.000	0.000
202	C	230	LEU	0	-0.016	-0.001	40.522	0.037	0.037	0.000	0.000	0.000
203	C	231	PHE	0	0.021	0.009	44.992	0.000	0.000	0.000	0.000	0.000
204	C	232	ALA	0	0.055	0.033	45.395	-0.078	-0.078	0.000	0.000	0.000
205	C	233	LEU	0	0.047	0.009	46.944	0.115	0.115	0.000	0.000	0.000
206	C	234	HIS	0	-0.081	-0.052	45.379	0.162	0.162	0.000	0.000	0.000
207	C	235	ALA	0	-0.009	-0.003	49.328	0.081	0.081	0.000	0.000	0.000
208	C	236	ILE	0	-0.036	-0.017	51.231	0.064	0.064	0.000	0.000	0.000
209	C	237	ASP	-1	-0.881	-0.922	53.471	-5.402	-5.402	0.000	0.000	0.000
210	C	238	GLN	0	0.008	0.015	55.303	-0.066	-0.066	0.000	0.000	0.000
211	C	239	ILE	0	-0.054	-0.013	56.118	0.028	0.028	0.000	0.000	0.000
212	C	240	ASN	0	-0.021	-0.021	60.009	0.111	0.111	0.000	0.000	0.000
213	C	241	PRO	0	0.023	-0.011	63.483	-0.036	-0.036	0.000	0.000	0.000
214	C	242	PRO	0	-0.027	-0.006	65.707	-0.008	-0.008	0.000	0.000	0.000
215	C	243	LEU	0	-0.020	-0.005	67.103	0.057	0.057	0.000	0.000	0.000
216	C	244	ASN	0	-0.007	-0.037	69.800	0.036	0.036	0.000	0.000	0.000
217	C	245	VAL	0	-0.010	-0.007	70.949	0.011	0.011	0.000	0.000	0.000
218	C	246	THR	0	-0.010	0.013	73.525	0.063	0.063	0.000	0.000	0.000
219	C	247	ALA	0	0.002	-0.015	76.100	-0.041	-0.041	0.000	0.000	0.000
220	C	248	GLU	-1	-0.952	-0.969	78.397	-3.744	-3.744	0.000	0.000	0.000
221	C	249	ILE	0	-0.002	-0.016	81.019	-0.030	-0.030	0.000	0.000	0.000
222	C	250	GLU	-1	-0.846	-0.895	83.239	-3.726	-3.726	0.000	0.000	0.000
223	C	251	GLY	0	0.000	-0.009	84.958	-0.001	-0.001	0.000	0.000	0.000
224	C	252	THR	0	0.008	0.001	84.372	-0.005	-0.005	0.000	0.000	0.000
225	C	253	ARG	1	0.809	0.889	79.123	3.833	3.833	0.000	0.000	0.000
226	C	254	LEU	0	0.008	0.010	77.368	0.031	0.031	0.000	0.000	0.000
227	C	255	SER	0	-0.006	0.004	76.883	-0.066	-0.066	0.000	0.000	0.000
228	C	256	ILE	0	0.014	0.005	72.870	0.021	0.021	0.000	0.000	0.000
229	C	257	GLN	0	0.004	-0.005	71.820	-0.060	-0.060	0.000	0.000	0.000
230	C	258	TRP	0	-0.001	0.007	65.756	0.055	0.055	0.000	0.000	0.000
231	C	259	GLU	-1	-0.850	-0.900	67.894	-4.351	-4.351	0.000	0.000	0.000
232	C	260	LYS	1	0.791	0.904	61.495	4.903	4.903	0.000	0.000	0.000
233	C	261	PRO	0	0.019	0.031	61.582	0.017	0.017	0.000	0.000	0.000
234	C	262	VAL	0	0.016	0.009	62.581	-0.061	-0.061	0.000	0.000	0.000
235	C	263	SER	0	0.017	0.013	58.149	-0.095	-0.095	0.000	0.000	0.000
236	C	264	ALA	0	0.060	0.022	55.536	0.022	0.022	0.000	0.000	0.000
237	C	265	PHE	0	-0.044	-0.023	50.958	-0.080	-0.080	0.000	0.000	0.000
238	C	266	PRO	0	-0.008	0.000	54.980	0.067	0.067	0.000	0.000	0.000
239	C	267	ILE	0	0.092	0.041	57.926	0.053	0.053	0.000	0.000	0.000
240	C	268	HIS	0	-0.002	-0.008	53.448	0.122	0.122	0.000	0.000	0.000
241	C	269	CYS	0	-0.109	-0.044	49.352	-0.150	-0.150	0.000	0.000	0.000
242	C	270	PHE	0	-0.003	0.003	55.975	-0.051	-0.051	0.000	0.000	0.000
243	C	271	ASP	-1	-0.813	-0.886	56.694	-5.382	-5.382	0.000	0.000	0.000
244	C	272	TYR	0	-0.003	-0.021	59.444	0.016	0.016	0.000	0.000	0.000
245	C	273	GLU	-1	-0.860	-0.894	62.350	-4.934	-4.934	0.000	0.000	0.000
246	C	274	VAL	0	-0.011	-0.002	65.239	0.036	0.036	0.000	0.000	0.000
247	C	275	LYS	1	0.866	0.930	68.965	4.382	4.382	0.000	0.000	0.000
248	C	276	ILE	0	0.016	0.004	71.321	0.049	0.049	0.000	0.000	0.000
249	C	277	HIS	0	-0.031	-0.031	74.813	-0.010	-0.010	0.000	0.000	0.000
250	C	278	ASN	0	0.001	-0.002	77.023	0.070	0.070	0.000	0.000	0.000
251	C	279	THR	0	-0.060	-0.058	80.456	0.019	0.019	0.000	0.000	0.000
252	C	280	ARG	1	0.855	0.944	82.557	3.691	3.691	0.000	0.000	0.000
253	C	281	ASN	0	-0.038	-0.042	82.335	-0.002	-0.002	0.000	0.000	0.000
254	C	282	GLY	0	0.066	0.049	79.866	-0.013	-0.013	0.000	0.000	0.000
255	C	283	TYR	0	-0.077	-0.030	75.513	-0.047	-0.047	0.000	0.000	0.000
256	C	284	LEU	0	-0.003	-0.007	71.636	0.001	0.001	0.000	0.000	0.000
257	C	285	GLN	0	-0.027	-0.021	71.240	0.034	0.034	0.000	0.000	0.000
258	C	286	ILE	0	-0.044	-0.028	66.772	0.016	0.016	0.000	0.000	0.000
259	C	287	GLU	-1	-0.847	-0.898	66.716	-4.594	-4.594	0.000	0.000	0.000
260	C	288	LYS	1	0.880	0.929	56.945	5.317	5.317	0.000	0.000	0.000
261	C	289	LEU	0	-0.035	-0.020	62.495	-0.034	-0.034	0.000	0.000	0.000
262	C	290	MET	0	0.057	0.024	57.129	-0.062	-0.062	0.000	0.000	0.000
263	C	291	THR	0	-0.038	-0.017	61.580	-0.024	-0.024	0.000	0.000	0.000
264	C	292	ASN	0	-0.045	-0.056	64.598	-0.060	-0.060	0.000	0.000	0.000
265	C	293	ALA	0	0.028	0.022	66.964	0.050	0.050	0.000	0.000	0.000
266	C	294	PHE	0	-0.025	-0.023	69.357	-0.063	-0.063	0.000	0.000	0.000
267	C	295	ILE	0	0.029	0.026	71.657	0.055	0.055	0.000	0.000	0.000
268	C	296	SER	0	-0.033	-0.004	74.191	-0.031	-0.031	0.000	0.000	0.000
269	C	297	ILE	0	0.021	0.005	76.218	0.046	0.046	0.000	0.000	0.000
270	C	298	ILE	0	0.007	-0.003	78.912	-0.036	-0.036	0.000	0.000	0.000
271	C	299	ASP	-1	-0.790	-0.856	81.594	-3.670	-3.670	0.000	0.000	0.000
272	C	300	ASP	-1	-0.864	-0.925	85.348	-3.573	-3.573	0.000	0.000	0.000
273	C	301	LEU	0	-0.052	-0.021	87.952	0.026	0.026	0.000	0.000	0.000
274	C	302	SER	0	-0.025	0.012	84.565	0.032	0.032	0.000	0.000	0.000
275	C	303	LYS	1	0.939	0.987	84.227	3.660	3.660	0.000	0.000	0.000
276	C	304	TYR	0	-0.004	-0.021	79.391	-0.046	-0.046	0.000	0.000	0.000
277	C	305	ASP	-1	-0.868	-0.913	77.243	-4.001	-4.001	0.000	0.000	0.000
278	C	306	VAL	0	0.021	0.015	73.791	-0.041	-0.041	0.000	0.000	0.000
279	C	307	GLN	0	-0.015	0.000	71.308	-0.006	-0.006	0.000	0.000	0.000
280	C	308	VAL	0	0.018	0.002	67.085	-0.029	-0.029	0.000	0.000	0.000
281	C	309	ARG	1	0.892	0.943	62.263	4.918	4.918	0.000	0.000	0.000
282	C	310	ALA	0	0.041	0.006	62.087	-0.022	-0.022	0.000	0.000	0.000
283	C	311	ALA	0	0.087	0.041	57.324	-0.017	-0.017	0.000	0.000	0.000
284	C	312	VAL	0	-0.044	-0.006	53.295	0.017	0.017	0.000	0.000	0.000
285	C	313	SER	0	-0.007	-0.019	54.406	-0.090	-0.090	0.000	0.000	0.000
286	C	314	SER	0	-0.012	-0.021	50.321	-0.078	-0.078	0.000	0.000	0.000
287	C	315	MET	0	0.018	0.009	48.642	-0.133	-0.133	0.000	0.000	0.000
288	C	317	ARG	1	0.839	0.913	47.968	5.679	5.679	0.000	0.000	0.000
289	C	318	GLU	-1	-0.833	-0.901	44.562	-6.694	-6.694	0.000	0.000	0.000
290	C	319	ALA	0	-0.005	-0.011	48.083	0.094	0.094	0.000	0.000	0.000
291	C	320	GLY	0	0.067	0.022	50.781	-0.089	-0.089	0.000	0.000	0.000
292	C	321	LEU	0	-0.053	-0.007	53.291	0.044	0.044	0.000	0.000	0.000
293	C	322	TRP	0	-0.045	-0.037	56.771	0.011	0.011	0.000	0.000	0.000
294	C	323	SER	0	0.006	0.013	60.031	0.000	0.000	0.000	0.000	0.000
295	C	324	GLU	-1	-0.910	-0.961	62.800	-4.743	-4.743	0.000	0.000	0.000
296	C	325	TRP	0	-0.039	-0.025	66.104	0.010	0.010	0.000	0.000	0.000
297	C	326	SER	0	0.043	0.030	68.650	0.016	0.016	0.000	0.000	0.000
298	C	327	GLN	0	0.005	-0.007	70.948	-0.015	-0.015	0.000	0.000	0.000
299	C	328	PRO	0	-0.016	-0.012	74.462	0.004	0.004	0.000	0.000	0.000
300	C	329	ILE	0	-0.006	0.020	75.993	0.061	0.061	0.000	0.000	0.000
301	C	330	TYR	0	-0.033	-0.036	78.605	0.006	0.006	0.000	0.000	0.000
302	C	331	VAL	0	-0.015	-0.001	80.245	0.043	0.043	0.000	0.000	0.000
303	C	332	GLY	0	0.074	0.045	82.899	-0.008	-0.008	0.000	0.000	0.000
304	C	333	ASN	0	-0.107	-0.098	85.674	0.051	0.051	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:27:LYS)