FMO DATABASE

FMODB ID: N9VLQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4007902.753852
FMO2-HF: Nuclear repulsion	3885679.658708
FMO2-HF: Total energy	-122223.095145
FMO2-MP2: Total energy	-122580.930046

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.
-57.01	-54.559	-0.038	-1.229	-1.184	-0.003

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 : 0.916 / q_NPA : 0.933

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	C	29	SER	0	0.012	0.026	3.804	-1.069	1.382	-0.038	-1.229	-1.184	-0.003
4	C	30	LEU	0	-0.031	-0.012	6.762	1.471	1.471	0.000	0.000	0.000	0.000
5	C	31	LEU	0	-0.026	-0.009	9.888	0.942	0.942	0.000	0.000	0.000	0.000
6	C	32	PRO	0	-0.017	0.007	12.849	0.450	0.450	0.000	0.000	0.000	0.000
7	C	33	PRO	0	0.008	0.003	16.328	-0.031	-0.031	0.000	0.000	0.000	0.000
8	C	34	VAL	0	0.041	0.009	18.658	0.295	0.295	0.000	0.000	0.000	0.000
9	C	35	ASN	0	-0.057	-0.043	21.380	0.425	0.425	0.000	0.000	0.000	0.000
10	C	36	PHE	0	0.005	-0.008	24.044	0.216	0.216	0.000	0.000	0.000	0.000
11	C	37	THR	0	-0.043	-0.018	25.801	0.264	0.264	0.000	0.000	0.000	0.000
12	C	38	ILE	0	0.070	0.025	29.516	-0.080	-0.080	0.000	0.000	0.000	0.000
13	C	39	LYS	1	0.934	0.986	32.218	8.609	8.609	0.000	0.000	0.000	0.000
14	C	40	VAL	0	0.039	0.010	35.508	-0.063	-0.063	0.000	0.000	0.000	0.000
15	C	41	THR	0	-0.080	-0.048	36.221	0.092	0.092	0.000	0.000	0.000	0.000
16	C	42	GLY	0	0.022	0.005	39.251	0.143	0.143	0.000	0.000	0.000	0.000
17	C	43	LEU	0	0.011	0.018	41.990	-0.121	-0.121	0.000	0.000	0.000	0.000
18	C	44	ALA	0	0.028	0.023	41.661	-0.026	-0.026	0.000	0.000	0.000	0.000
19	C	45	GLN	0	0.014	0.000	37.885	-0.122	-0.122	0.000	0.000	0.000	0.000
20	C	46	VAL	0	0.020	0.025	33.668	0.099	0.099	0.000	0.000	0.000	0.000
21	C	47	LEU	0	-0.060	-0.028	30.981	-0.019	-0.019	0.000	0.000	0.000	0.000
22	C	48	LEU	0	0.007	0.007	28.071	-0.026	-0.026	0.000	0.000	0.000	0.000
23	C	49	GLN	0	-0.002	-0.021	27.209	0.063	0.063	0.000	0.000	0.000	0.000
24	C	50	TRP	0	0.015	0.055	20.731	0.193	0.193	0.000	0.000	0.000	0.000
25	C	51	LYS	1	0.937	0.960	21.872	10.941	10.941	0.000	0.000	0.000	0.000
26	C	52	PRO	0	-0.011	0.006	16.825	-0.302	-0.302	0.000	0.000	0.000	0.000
27	C	53	ASN	0	0.025	0.008	14.792	0.586	0.586	0.000	0.000	0.000	0.000
28	C	54	PRO	0	-0.047	-0.018	15.210	-0.685	-0.685	0.000	0.000	0.000	0.000
29	C	55	ASP	-1	-0.914	-0.962	13.533	-19.697	-19.697	0.000	0.000	0.000	0.000
30	C	56	GLN	0	-0.064	-0.008	9.146	-0.226	-0.226	0.000	0.000	0.000	0.000
31	C	57	GLU	-1	-0.823	-0.930	6.266	-29.885	-29.885	0.000	0.000	0.000	0.000
32	C	58	GLN	0	-0.056	-0.038	9.135	1.240	1.240	0.000	0.000	0.000	0.000
33	C	59	ARG	1	0.938	0.960	9.800	16.135	16.135	0.000	0.000	0.000	0.000
34	C	60	ASN	0	0.039	0.036	8.037	2.208	2.208	0.000	0.000	0.000	0.000
35	C	61	VAL	0	-0.014	-0.006	7.289	0.228	0.228	0.000	0.000	0.000	0.000
36	C	62	ASN	0	-0.038	-0.027	9.998	-0.331	-0.331	0.000	0.000	0.000	0.000
37	C	63	LEU	0	-0.015	0.006	9.997	-0.223	-0.223	0.000	0.000	0.000	0.000
38	C	64	GLU	-1	-0.894	-0.940	13.549	-13.309	-13.309	0.000	0.000	0.000	0.000
39	C	65	TYR	0	0.000	-0.018	16.251	-0.804	-0.804	0.000	0.000	0.000	0.000
40	C	66	GLN	0	0.040	0.030	18.886	-0.308	-0.308	0.000	0.000	0.000	0.000
41	C	67	VAL	0	-0.031	-0.014	21.079	-0.167	-0.167	0.000	0.000	0.000	0.000
42	C	68	LYS	1	0.992	0.997	24.542	11.415	11.415	0.000	0.000	0.000	0.000
43	C	69	ILE	0	-0.022	-0.020	26.258	0.031	0.031	0.000	0.000	0.000	0.000
44	C	70	ASN	0	-0.038	-0.027	27.696	-0.079	-0.079	0.000	0.000	0.000	0.000
45	C	71	ALA	0	0.036	0.037	31.154	0.236	0.236	0.000	0.000	0.000	0.000
46	C	72	PRO	0	-0.045	-0.033	34.777	-0.058	-0.058	0.000	0.000	0.000	0.000
47	C	73	LYS	1	0.932	0.934	36.306	7.824	7.824	0.000	0.000	0.000	0.000
48	C	74	GLU	-1	-0.958	-0.964	31.853	-9.397	-9.397	0.000	0.000	0.000	0.000
49	C	75	ASP	-1	-0.904	-0.943	30.807	-9.288	-9.288	0.000	0.000	0.000	0.000
50	C	76	ASP	-1	-0.960	-0.995	24.973	-11.598	-11.598	0.000	0.000	0.000	0.000
51	C	77	TYR	0	0.018	0.021	25.617	0.147	0.147	0.000	0.000	0.000	0.000
52	C	78	GLU	-1	-0.875	-0.941	20.456	-13.535	-13.535	0.000	0.000	0.000	0.000
53	C	79	THR	0	-0.043	-0.027	21.504	0.566	0.566	0.000	0.000	0.000	0.000
54	C	80	ARG	1	0.995	0.993	19.944	10.844	10.844	0.000	0.000	0.000	0.000
55	C	81	ILE	0	-0.064	-0.016	20.260	-0.300	-0.300	0.000	0.000	0.000	0.000
56	C	82	THR	0	0.000	-0.021	20.626	-0.277	-0.277	0.000	0.000	0.000	0.000
57	C	83	GLU	-1	-0.929	-0.972	23.106	-9.379	-9.379	0.000	0.000	0.000	0.000
58	C	84	SER	0	0.010	0.014	26.665	-0.023	-0.023	0.000	0.000	0.000	0.000
59	C	85	LYS	1	0.954	0.985	28.790	8.039	8.039	0.000	0.000	0.000	0.000
60	C	86	CYS	0	0.013	0.023	32.099	0.005	0.005	0.000	0.000	0.000	0.000
61	C	87	VAL	0	-0.009	-0.008	33.826	0.167	0.167	0.000	0.000	0.000	0.000
62	C	88	THR	0	0.019	0.003	36.081	-0.044	-0.044	0.000	0.000	0.000	0.000
63	C	89	ILE	0	-0.060	-0.017	38.724	0.119	0.119	0.000	0.000	0.000	0.000
64	C	90	LEU	0	0.034	-0.005	38.518	-0.176	-0.176	0.000	0.000	0.000	0.000
65	C	91	HIS	1	0.796	0.906	41.337	6.709	6.709	0.000	0.000	0.000	0.000
66	C	92	LYS	1	0.916	0.947	41.164	7.180	7.180	0.000	0.000	0.000	0.000
67	C	93	GLY	0	0.052	0.041	39.192	-0.072	-0.072	0.000	0.000	0.000	0.000
68	C	94	PHE	0	-0.040	-0.033	32.026	0.011	0.011	0.000	0.000	0.000	0.000
69	C	95	SER	0	0.036	0.037	31.265	-0.184	-0.184	0.000	0.000	0.000	0.000
70	C	96	ALA	0	0.027	0.015	28.504	0.031	0.031	0.000	0.000	0.000	0.000
71	C	97	SER	0	0.020	0.008	24.016	0.029	0.029	0.000	0.000	0.000	0.000
72	C	98	VAL	0	-0.016	0.010	20.971	0.068	0.068	0.000	0.000	0.000	0.000
73	C	99	ARG	1	0.909	0.957	17.520	14.718	14.718	0.000	0.000	0.000	0.000
74	C	100	THR	0	0.015	-0.008	13.310	0.944	0.944	0.000	0.000	0.000	0.000
75	C	101	ILE	0	-0.021	-0.010	14.259	-0.777	-0.777	0.000	0.000	0.000	0.000
76	C	102	LEU	0	-0.004	-0.009	6.960	0.004	0.004	0.000	0.000	0.000	0.000
77	C	103	GLN	0	0.012	0.011	11.452	-0.988	-0.988	0.000	0.000	0.000	0.000
78	C	104	ASN	0	0.001	0.009	8.989	0.689	0.689	0.000	0.000	0.000	0.000
79	C	105	ASP	-1	-0.890	-0.942	12.761	-15.694	-15.694	0.000	0.000	0.000	0.000
80	C	106	HIS	0	-0.051	-0.028	10.795	-0.344	-0.344	0.000	0.000	0.000	0.000
81	C	107	SER	0	-0.083	-0.042	9.433	-1.322	-1.322	0.000	0.000	0.000	0.000
82	C	108	LEU	0	0.049	0.026	11.861	0.476	0.476	0.000	0.000	0.000	0.000
83	C	109	LEU	0	-0.037	-0.021	6.467	-0.726	-0.726	0.000	0.000	0.000	0.000
84	C	110	ALA	0	0.042	0.006	11.203	1.141	1.141	0.000	0.000	0.000	0.000
85	C	111	SER	0	0.005	0.016	13.239	-0.486	-0.486	0.000	0.000	0.000	0.000
86	C	112	SER	0	-0.027	-0.016	14.033	0.672	0.672	0.000	0.000	0.000	0.000
87	C	113	TRP	0	-0.005	-0.018	17.062	-0.015	-0.015	0.000	0.000	0.000	0.000
88	C	114	ALA	0	0.022	0.034	20.464	0.068	0.068	0.000	0.000	0.000	0.000
89	C	115	SER	0	-0.020	-0.044	22.280	0.086	0.086	0.000	0.000	0.000	0.000
90	C	116	ALA	0	-0.021	-0.008	25.922	0.042	0.042	0.000	0.000	0.000	0.000
91	C	117	GLU	-1	-0.955	-0.982	29.342	-9.030	-9.030	0.000	0.000	0.000	0.000
92	C	118	LEU	0	-0.076	-0.032	32.865	0.123	0.123	0.000	0.000	0.000	0.000
93	C	119	HIS	0	0.067	0.021	35.580	0.144	0.144	0.000	0.000	0.000	0.000
94	C	120	ALA	0	-0.005	-0.006	38.874	0.116	0.116	0.000	0.000	0.000	0.000
95	C	121	PRO	0	-0.036	-0.013	41.818	0.053	0.053	0.000	0.000	0.000	0.000
96	C	122	PRO	0	0.022	0.023	45.018	0.036	0.036	0.000	0.000	0.000	0.000
97	C	123	GLY	0	0.063	0.011	47.442	0.100	0.100	0.000	0.000	0.000	0.000
98	C	124	SER	0	0.012	0.020	49.610	-0.138	-0.138	0.000	0.000	0.000	0.000
99	C	125	PRO	0	0.030	0.019	50.139	-0.007	-0.007	0.000	0.000	0.000	0.000
100	C	126	GLY	0	0.016	0.007	51.433	-0.003	-0.003	0.000	0.000	0.000	0.000
101	C	127	THR	0	-0.030	-0.061	52.993	0.057	0.057	0.000	0.000	0.000	0.000
102	C	128	SER	0	-0.019	-0.002	51.429	-0.006	-0.006	0.000	0.000	0.000	0.000
103	C	129	ILE	0	-0.012	0.022	53.232	0.073	0.073	0.000	0.000	0.000	0.000
104	C	130	VAL	0	-0.008	-0.015	54.085	-0.108	-0.108	0.000	0.000	0.000	0.000
105	C	131	ASN	0	0.010	-0.008	54.838	0.000	0.000	0.000	0.000	0.000	0.000
106	C	132	LEU	0	0.004	0.012	51.241	0.079	0.079	0.000	0.000	0.000	0.000
107	C	133	THR	0	-0.002	0.007	53.926	-0.096	-0.096	0.000	0.000	0.000	0.000
108	C	134	CYS	0	-0.075	-0.024	53.709	-0.025	-0.025	0.000	0.000	0.000	0.000
109	C	135	THR	0	0.006	0.005	55.716	-0.007	-0.007	0.000	0.000	0.000	0.000
110	C	136	THR	0	0.007	0.002	53.778	0.002	0.002	0.000	0.000	0.000	0.000
111	C	137	ASN	0	0.068	0.041	57.008	-0.001	-0.001	0.000	0.000	0.000	0.000
112	C	138	THR	0	0.000	0.013	57.909	-0.046	-0.046	0.000	0.000	0.000	0.000
113	C	139	THR	0	0.027	0.022	60.155	0.059	0.059	0.000	0.000	0.000	0.000
114	C	140	GLU	-1	-0.894	-0.962	62.371	-4.661	-4.661	0.000	0.000	0.000	0.000
115	C	141	ASP	-1	-0.839	-0.928	61.844	-4.845	-4.845	0.000	0.000	0.000	0.000
116	C	142	ASN	0	-0.008	-0.008	64.341	-0.006	-0.006	0.000	0.000	0.000	0.000
117	C	143	TYR	0	-0.055	-0.017	63.821	0.049	0.049	0.000	0.000	0.000	0.000
118	C	144	SER	0	0.002	-0.001	61.012	0.002	0.002	0.000	0.000	0.000	0.000
119	C	145	ARG	1	0.993	0.987	63.500	4.419	4.419	0.000	0.000	0.000	0.000
120	C	146	LEU	0	-0.026	-0.005	57.363	-0.038	-0.038	0.000	0.000	0.000	0.000
121	C	147	ARG	1	0.926	0.971	54.558	5.271	5.271	0.000	0.000	0.000	0.000
122	C	148	SER	0	0.002	0.005	58.171	0.097	0.097	0.000	0.000	0.000	0.000
123	C	149	TYR	0	0.003	-0.004	58.287	-0.123	-0.123	0.000	0.000	0.000	0.000
124	C	150	GLN	0	-0.062	-0.028	58.883	-0.034	-0.034	0.000	0.000	0.000	0.000
125	C	151	VAL	0	0.042	0.010	54.884	-0.006	-0.006	0.000	0.000	0.000	0.000
126	C	152	SER	0	-0.041	0.031	57.959	-0.010	-0.010	0.000	0.000	0.000	0.000
127	C	153	LEU	0	-0.007	-0.019	53.997	-0.081	-0.081	0.000	0.000	0.000	0.000
128	C	154	HIS	0	-0.027	-0.011	57.880	0.081	0.081	0.000	0.000	0.000	0.000
129	C	156	THR	0	0.059	0.019	58.197	0.072	0.072	0.000	0.000	0.000	0.000
130	C	157	TRP	0	-0.053	-0.020	56.848	-0.133	-0.133	0.000	0.000	0.000	0.000
131	C	158	LEU	0	0.006	0.002	58.333	0.105	0.105	0.000	0.000	0.000	0.000
132	C	159	VAL	0	0.022	0.009	58.553	-0.099	-0.099	0.000	0.000	0.000	0.000
133	C	160	GLY	0	0.094	0.052	58.250	-0.097	-0.097	0.000	0.000	0.000	0.000
134	C	161	THR	0	-0.057	-0.032	58.933	0.075	0.075	0.000	0.000	0.000	0.000
135	C	162	ASP	-1	-0.932	-0.945	57.210	-5.379	-5.379	0.000	0.000	0.000	0.000
136	C	163	ALA	0	-0.042	-0.012	58.887	-0.034	-0.034	0.000	0.000	0.000	0.000
137	C	164	PRO	0	0.019	0.005	58.842	0.091	0.091	0.000	0.000	0.000	0.000
138	C	165	GLU	-1	-0.936	-0.980	61.999	-4.673	-4.673	0.000	0.000	0.000	0.000
139	C	166	ASP	-1	-0.823	-0.894	62.893	-5.003	-5.003	0.000	0.000	0.000	0.000
140	C	167	THR	0	-0.072	-0.021	58.612	-0.040	-0.040	0.000	0.000	0.000	0.000
141	C	168	GLN	0	0.058	0.047	59.798	0.046	0.046	0.000	0.000	0.000	0.000
142	C	169	TYR	0	-0.062	-0.059	55.919	-0.114	-0.114	0.000	0.000	0.000	0.000
143	C	170	PHE	0	-0.007	0.007	55.077	0.098	0.098	0.000	0.000	0.000	0.000
144	C	171	LEU	0	-0.007	0.003	53.641	-0.114	-0.114	0.000	0.000	0.000	0.000
145	C	172	TYR	0	0.014	0.001	50.652	-0.005	-0.005	0.000	0.000	0.000	0.000
146	C	173	TYR	0	-0.052	-0.050	50.160	-0.111	-0.111	0.000	0.000	0.000	0.000
147	C	174	ARG	1	0.874	0.904	41.778	6.962	6.962	0.000	0.000	0.000	0.000
148	C	175	TYR	0	0.045	0.029	46.726	-0.059	-0.059	0.000	0.000	0.000	0.000
149	C	176	GLY	0	0.046	0.026	43.640	0.056	0.056	0.000	0.000	0.000	0.000
150	C	177	SER	0	-0.033	-0.023	43.095	-0.099	-0.099	0.000	0.000	0.000	0.000
151	C	178	TRP	0	-0.007	0.012	44.640	0.000	0.000	0.000	0.000	0.000	0.000
152	C	179	THR	0	-0.005	-0.024	47.034	-0.088	-0.088	0.000	0.000	0.000	0.000
153	C	180	GLU	-1	-0.826	-0.869	49.551	-5.456	-5.456	0.000	0.000	0.000	0.000
154	C	181	GLU	-1	-0.901	-0.960	53.193	-5.556	-5.556	0.000	0.000	0.000	0.000
155	C	182	CYS	0	-0.129	-0.031	55.245	0.116	0.116	0.000	0.000	0.000	0.000
156	C	183	GLN	0	0.039	-0.001	58.241	-0.035	-0.035	0.000	0.000	0.000	0.000
157	C	184	GLU	-1	-0.960	-0.970	61.742	-4.604	-4.604	0.000	0.000	0.000	0.000
158	C	185	TYR	0	0.002	-0.002	58.465	-0.068	-0.068	0.000	0.000	0.000	0.000
159	C	186	SER	0	-0.023	-0.005	63.853	0.107	0.107	0.000	0.000	0.000	0.000
160	C	187	LYS	1	0.899	0.940	64.770	4.656	4.656	0.000	0.000	0.000	0.000
161	C	188	ASP	-1	-0.787	-0.894	65.887	-4.720	-4.720	0.000	0.000	0.000	0.000
162	C	189	THR	0	-0.005	-0.021	68.189	0.040	0.040	0.000	0.000	0.000	0.000
163	C	190	LEU	0	-0.026	-0.005	67.014	0.052	0.052	0.000	0.000	0.000	0.000
164	C	191	GLY	0	-0.018	0.015	68.119	-0.019	-0.019	0.000	0.000	0.000	0.000
165	C	192	ARG	1	0.875	0.951	62.797	4.856	4.856	0.000	0.000	0.000	0.000
166	C	193	ASN	0	-0.080	-0.082	60.586	0.112	0.112	0.000	0.000	0.000	0.000
167	C	194	ILE	0	0.001	-0.004	61.316	-0.064	-0.064	0.000	0.000	0.000	0.000
168	C	195	ALA	0	0.015	0.000	61.033	-0.033	-0.033	0.000	0.000	0.000	0.000
169	C	197	TRP	0	0.049	0.017	60.746	-0.022	-0.022	0.000	0.000	0.000	0.000
170	C	198	PHE	0	0.035	0.024	56.005	0.000	0.000	0.000	0.000	0.000	0.000
171	C	199	PRO	0	0.038	0.025	60.139	-0.029	-0.029	0.000	0.000	0.000	0.000
172	C	200	ARG	1	0.855	0.915	59.627	4.862	4.862	0.000	0.000	0.000	0.000
173	C	201	THR	0	-0.008	-0.029	54.398	-0.064	-0.064	0.000	0.000	0.000	0.000
174	C	202	PHE	0	-0.065	-0.036	51.110	0.020	0.020	0.000	0.000	0.000	0.000
175	C	203	ILE	0	-0.023	-0.008	50.995	-0.122	-0.122	0.000	0.000	0.000	0.000
176	C	204	LEU	0	-0.012	-0.001	48.507	0.086	0.086	0.000	0.000	0.000	0.000
177	C	205	SER	0	0.110	0.050	51.732	-0.087	-0.087	0.000	0.000	0.000	0.000
178	C	206	LYS	1	0.862	0.942	51.305	5.672	5.672	0.000	0.000	0.000	0.000
179	C	207	GLY	0	-0.031	-0.018	48.357	-0.110	-0.110	0.000	0.000	0.000	0.000
180	C	208	ARG	1	0.850	0.903	44.655	6.344	6.344	0.000	0.000	0.000	0.000
181	C	209	ASP	-1	-0.857	-0.910	41.904	-7.283	-7.283	0.000	0.000	0.000	0.000
182	C	210	TRP	0	-0.033	-0.030	39.921	0.222	0.222	0.000	0.000	0.000	0.000
183	C	211	LEU	0	-0.014	-0.006	44.610	0.036	0.036	0.000	0.000	0.000	0.000
184	C	212	ALA	0	-0.040	-0.011	44.429	-0.011	-0.011	0.000	0.000	0.000	0.000
185	C	213	VAL	0	0.032	0.010	46.485	0.101	0.101	0.000	0.000	0.000	0.000
186	C	214	LEU	0	-0.073	-0.045	47.317	-0.114	-0.114	0.000	0.000	0.000	0.000
187	C	215	VAL	0	0.067	0.025	49.887	0.111	0.111	0.000	0.000	0.000	0.000
188	C	216	ASN	0	-0.005	-0.003	49.450	-0.048	-0.048	0.000	0.000	0.000	0.000
189	C	217	GLY	0	0.059	0.012	52.541	0.118	0.118	0.000	0.000	0.000	0.000
190	C	218	SER	0	-0.070	-0.026	54.172	-0.051	-0.051	0.000	0.000	0.000	0.000
191	C	219	SER	0	0.026	-0.028	56.591	0.080	0.080	0.000	0.000	0.000	0.000
192	C	220	LYS	1	0.947	0.974	58.057	4.988	4.988	0.000	0.000	0.000	0.000
193	C	221	HIS	0	-0.041	-0.023	60.374	0.033	0.033	0.000	0.000	0.000	0.000
194	C	222	SER	0	-0.019	-0.002	57.167	-0.025	-0.025	0.000	0.000	0.000	0.000
195	C	223	ALA	0	0.014	0.018	51.824	-0.031	-0.031	0.000	0.000	0.000	0.000
196	C	224	ILE	0	-0.011	-0.011	53.180	0.023	0.023	0.000	0.000	0.000	0.000
197	C	225	ARG	1	0.910	0.972	47.798	6.325	6.325	0.000	0.000	0.000	0.000
198	C	226	PRO	0	0.019	0.023	47.295	0.085	0.085	0.000	0.000	0.000	0.000
199	C	227	PHE	0	-0.011	-0.016	48.468	-0.138	-0.138	0.000	0.000	0.000	0.000
200	C	228	ASP	-1	-0.699	-0.843	44.453	-6.836	-6.836	0.000	0.000	0.000	0.000
201	C	229	GLN	0	-0.026	-0.016	46.369	-0.033	-0.033	0.000	0.000	0.000	0.000
202	C	230	LEU	0	-0.021	-0.007	40.996	0.035	0.035	0.000	0.000	0.000	0.000
203	C	231	PHE	0	0.024	0.013	45.551	0.006	0.006	0.000	0.000	0.000	0.000
204	C	232	ALA	0	0.060	0.034	46.018	-0.078	-0.078	0.000	0.000	0.000	0.000
205	C	233	LEU	0	0.039	0.005	47.532	0.115	0.115	0.000	0.000	0.000	0.000
206	C	234	HIS	0	-0.026	-0.018	46.282	0.117	0.117	0.000	0.000	0.000	0.000
207	C	235	ALA	0	-0.007	-0.004	50.055	0.077	0.077	0.000	0.000	0.000	0.000
208	C	236	ILE	0	-0.041	-0.018	51.559	0.057	0.057	0.000	0.000	0.000	0.000
209	C	237	ASP	-1	-0.928	-0.967	54.053	-5.327	-5.327	0.000	0.000	0.000	0.000
210	C	238	GLN	0	-0.006	0.007	55.867	-0.030	-0.030	0.000	0.000	0.000	0.000
211	C	239	ILE	0	-0.028	-0.001	56.786	0.024	0.024	0.000	0.000	0.000	0.000
212	C	240	ASN	0	-0.017	-0.018	60.592	0.103	0.103	0.000	0.000	0.000	0.000
213	C	241	PRO	0	0.024	-0.010	64.060	-0.036	-0.036	0.000	0.000	0.000	0.000
214	C	242	PRO	0	-0.018	-0.005	66.182	-0.005	-0.005	0.000	0.000	0.000	0.000
215	C	243	LEU	0	-0.008	0.004	67.681	0.059	0.059	0.000	0.000	0.000	0.000
216	C	244	ASN	0	-0.026	-0.050	70.328	0.036	0.036	0.000	0.000	0.000	0.000
217	C	245	VAL	0	-0.006	-0.003	71.611	0.011	0.011	0.000	0.000	0.000	0.000
218	C	246	THR	0	-0.028	0.014	74.113	0.067	0.067	0.000	0.000	0.000	0.000
219	C	247	ALA	0	0.027	-0.009	76.716	-0.041	-0.041	0.000	0.000	0.000	0.000
220	C	248	GLU	-1	-0.945	-0.968	79.038	-3.718	-3.718	0.000	0.000	0.000	0.000
221	C	249	ILE	0	-0.014	-0.013	81.679	-0.030	-0.030	0.000	0.000	0.000	0.000
222	C	250	GLU	-1	-0.936	-0.951	83.920	-3.665	-3.665	0.000	0.000	0.000	0.000
223	C	251	GLY	0	-0.026	-0.028	85.615	0.000	0.000	0.000	0.000	0.000	0.000
224	C	252	THR	0	0.026	0.002	84.877	-0.009	-0.009	0.000	0.000	0.000	0.000
225	C	253	ARG	1	0.881	0.950	79.835	3.834	3.834	0.000	0.000	0.000	0.000
226	C	254	LEU	0	0.033	0.021	78.528	0.029	0.029	0.000	0.000	0.000	0.000
227	C	255	SER	0	-0.018	0.001	77.522	-0.068	-0.068	0.000	0.000	0.000	0.000
228	C	256	ILE	0	0.016	0.008	73.478	0.021	0.021	0.000	0.000	0.000	0.000
229	C	257	GLN	0	0.000	-0.010	72.424	-0.068	-0.068	0.000	0.000	0.000	0.000
230	C	258	TRP	0	0.018	0.011	66.343	0.055	0.055	0.000	0.000	0.000	0.000
231	C	259	GLU	-1	-0.853	-0.887	68.390	-4.326	-4.326	0.000	0.000	0.000	0.000
232	C	260	LYS	1	0.793	0.913	62.085	4.849	4.849	0.000	0.000	0.000	0.000
233	C	261	PRO	0	0.016	0.027	62.280	0.015	0.015	0.000	0.000	0.000	0.000
234	C	262	VAL	0	0.014	0.014	63.050	-0.062	-0.062	0.000	0.000	0.000	0.000
235	C	263	SER	0	0.010	0.007	58.523	-0.092	-0.092	0.000	0.000	0.000	0.000
236	C	264	ALA	0	0.048	0.011	55.868	0.021	0.021	0.000	0.000	0.000	0.000
237	C	265	PHE	0	-0.063	-0.043	51.394	-0.085	-0.085	0.000	0.000	0.000	0.000
238	C	266	PRO	0	-0.007	0.002	55.373	0.065	0.065	0.000	0.000	0.000	0.000
239	C	267	ILE	0	0.095	0.037	58.350	0.056	0.056	0.000	0.000	0.000	0.000
240	C	268	HIS	0	0.003	-0.005	53.821	0.117	0.117	0.000	0.000	0.000	0.000
241	C	269	CYS	0	-0.122	-0.047	49.945	-0.157	-0.157	0.000	0.000	0.000	0.000
242	C	270	PHE	0	0.001	0.012	56.532	-0.053	-0.053	0.000	0.000	0.000	0.000
243	C	271	ASP	-1	-0.879	-0.945	57.145	-5.318	-5.318	0.000	0.000	0.000	0.000
244	C	272	TYR	0	-0.019	-0.034	60.124	0.020	0.020	0.000	0.000	0.000	0.000
245	C	273	GLU	-1	-0.888	-0.912	63.517	-4.886	-4.886	0.000	0.000	0.000	0.000
246	C	274	VAL	0	0.000	0.003	65.988	0.035	0.035	0.000	0.000	0.000	0.000
247	C	275	LYS	1	0.884	0.937	69.706	4.339	4.339	0.000	0.000	0.000	0.000
248	C	276	ILE	0	0.013	0.002	72.104	0.048	0.048	0.000	0.000	0.000	0.000
249	C	277	HIS	0	-0.027	-0.016	75.603	-0.013	-0.013	0.000	0.000	0.000	0.000
250	C	278	ASN	0	0.021	0.005	77.844	0.076	0.076	0.000	0.000	0.000	0.000
251	C	279	THR	0	-0.073	-0.087	81.295	0.020	0.020	0.000	0.000	0.000	0.000
252	C	280	ARG	1	0.892	0.962	83.387	3.662	3.662	0.000	0.000	0.000	0.000
253	C	281	ASN	0	-0.041	-0.042	83.251	-0.004	-0.004	0.000	0.000	0.000	0.000
254	C	282	GLY	0	0.077	0.052	80.752	-0.013	-0.013	0.000	0.000	0.000	0.000
255	C	283	TYR	0	-0.083	-0.034	76.890	-0.048	-0.048	0.000	0.000	0.000	0.000
256	C	284	LEU	0	0.002	-0.005	72.522	0.001	0.001	0.000	0.000	0.000	0.000
257	C	285	GLN	0	0.025	0.013	72.469	0.023	0.023	0.000	0.000	0.000	0.000
258	C	286	ILE	0	-0.030	-0.020	67.458	0.019	0.019	0.000	0.000	0.000	0.000
259	C	287	GLU	-1	-0.924	-0.954	67.112	-4.649	-4.649	0.000	0.000	0.000	0.000
260	C	288	LYS	1	0.959	0.981	57.646	5.272	5.272	0.000	0.000	0.000	0.000
261	C	289	LEU	0	-0.019	-0.009	63.272	-0.032	-0.032	0.000	0.000	0.000	0.000
262	C	290	MET	0	0.056	0.019	57.631	-0.059	-0.059	0.000	0.000	0.000	0.000
263	C	291	THR	0	-0.070	-0.037	62.236	0.019	0.019	0.000	0.000	0.000	0.000
264	C	292	ASN	0	-0.050	-0.077	65.216	-0.068	-0.068	0.000	0.000	0.000	0.000
265	C	293	ALA	0	0.034	0.028	67.549	0.053	0.053	0.000	0.000	0.000	0.000
266	C	294	PHE	0	-0.016	-0.017	70.007	-0.056	-0.056	0.000	0.000	0.000	0.000
267	C	295	ILE	0	0.030	0.023	72.333	0.056	0.056	0.000	0.000	0.000	0.000
268	C	296	SER	0	-0.035	-0.005	74.921	-0.044	-0.044	0.000	0.000	0.000	0.000
269	C	297	ILE	0	0.016	0.001	76.973	0.043	0.043	0.000	0.000	0.000	0.000
270	C	298	ILE	0	-0.015	-0.003	79.711	-0.038	-0.038	0.000	0.000	0.000	0.000
271	C	299	ASP	-1	-0.815	-0.884	82.395	-3.665	-3.665	0.000	0.000	0.000	0.000
272	C	300	ASP	-1	-0.839	-0.920	86.152	-3.555	-3.555	0.000	0.000	0.000	0.000
273	C	301	LEU	0	-0.067	-0.031	88.732	0.025	0.025	0.000	0.000	0.000	0.000
274	C	302	SER	0	-0.054	-0.014	85.534	0.042	0.042	0.000	0.000	0.000	0.000
275	C	303	LYS	1	0.952	1.000	84.927	3.660	3.660	0.000	0.000	0.000	0.000
276	C	304	TYR	0	0.006	0.026	80.082	-0.046	-0.046	0.000	0.000	0.000	0.000
277	C	305	ASP	-1	-0.859	-0.922	78.342	-3.976	-3.976	0.000	0.000	0.000	0.000
278	C	306	VAL	0	0.024	0.017	74.497	-0.042	-0.042	0.000	0.000	0.000	0.000
279	C	307	GLN	0	-0.029	0.003	71.970	0.002	0.002	0.000	0.000	0.000	0.000
280	C	308	VAL	0	0.026	0.009	67.748	-0.028	-0.028	0.000	0.000	0.000	0.000
281	C	309	ARG	1	0.889	0.946	63.047	4.887	4.887	0.000	0.000	0.000	0.000
282	C	310	ALA	0	0.043	0.000	62.590	-0.018	-0.018	0.000	0.000	0.000	0.000
283	C	311	ALA	0	0.067	0.034	58.052	-0.018	-0.018	0.000	0.000	0.000	0.000
284	C	312	VAL	0	-0.043	-0.001	53.900	0.016	0.016	0.000	0.000	0.000	0.000
285	C	313	SER	0	0.027	0.017	55.000	-0.095	-0.095	0.000	0.000	0.000	0.000
286	C	314	SER	0	0.005	-0.018	51.300	-0.059	-0.059	0.000	0.000	0.000	0.000
287	C	315	MET	0	0.027	0.015	48.654	-0.138	-0.138	0.000	0.000	0.000	0.000
288	C	317	ARG	1	0.883	0.939	48.555	5.692	5.692	0.000	0.000	0.000	0.000
289	C	318	GLU	-1	-0.886	-0.931	45.421	-6.674	-6.674	0.000	0.000	0.000	0.000
290	C	319	ALA	0	-0.017	-0.018	48.772	0.098	0.098	0.000	0.000	0.000	0.000
291	C	320	GLY	0	0.059	0.018	51.511	-0.087	-0.087	0.000	0.000	0.000	0.000
292	C	321	LEU	0	-0.065	-0.015	53.995	0.046	0.046	0.000	0.000	0.000	0.000
293	C	322	TRP	0	-0.038	-0.032	57.479	0.013	0.013	0.000	0.000	0.000	0.000
294	C	323	SER	0	0.025	0.031	60.742	-0.003	-0.003	0.000	0.000	0.000	0.000
295	C	324	GLU	-1	-0.951	-0.977	63.461	-4.662	-4.662	0.000	0.000	0.000	0.000
296	C	325	TRP	0	-0.054	-0.029	66.784	0.009	0.009	0.000	0.000	0.000	0.000
297	C	326	SER	0	0.040	0.026	69.350	0.017	0.017	0.000	0.000	0.000	0.000
298	C	327	GLN	0	-0.008	-0.021	71.598	-0.019	-0.019	0.000	0.000	0.000	0.000
299	C	328	PRO	0	-0.018	-0.015	75.110	0.005	0.005	0.000	0.000	0.000	0.000
300	C	329	ILE	0	0.000	0.021	76.782	0.060	0.060	0.000	0.000	0.000	0.000
301	C	330	TYR	0	-0.036	-0.036	79.276	0.004	0.004	0.000	0.000	0.000	0.000
302	C	331	VAL	0	-0.005	0.011	81.471	0.043	0.043	0.000	0.000	0.000	0.000
303	C	332	GLY	0	0.073	0.034	83.599	-0.008	-0.008	0.000	0.000	0.000	0.000
304	C	333	ASN	0	-0.107	-0.093	86.395	0.049	0.049	0.000	0.000	0.000	0.000

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